RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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-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
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-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
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2.1825 -1.9035 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
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6 5 1 0
7 6 1 0
8 7 1 0
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11 9 1 0
12 11 2 0
13 12 1 0
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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
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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
> <ligand_id> (1)
00G_3FUJ_A_710
> <dft_energy> (1)
-456278.146127037
$$$$
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
3.8100 0.0135 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3657 1.4861 0.0413 S 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2640 1.0133 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.5530 -1.0737 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9764 -1.4923 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9092 0.7118 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4055 -3.0895 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2620 2.0241 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5023 2.3233 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4583 1.2098 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9599 2.0811 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 1 2 0
7 6 1 0
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8 3 2 0
8 2 1 0
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13 12 1 0
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14 9 1 0
15 1 1 0
16 1 1 0
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20 10 1 0
21 11 1 0
22 12 1 0
23 13 1 0
24 14 1 0
25 16 1 0
26 16 1 0
M CHG 2 3 1 15 -1
M END
> <ligand_id> (2)
02Z_3RZB_A_458
> <dft_energy> (2)
-677769.4382028981
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
0.7790 0.6723 -0.0943 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4083 -1.0058 0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5808 -1.1970 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6793 0.1332 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4503 1.6610 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9512 -1.2625 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.0065 -1.5291 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0085 -1.1185 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2591 -1.5807 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4607 0.7440 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0
9 7 2 0
10 8 1 0
13 12 1 0
14 5 2 0
14 2 1 0
15 6 2 0
15 1 1 0
16 14 1 0
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16 7 1 0
17 15 1 0
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18 11 1 0
18 4 2 0
18 1 1 0
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19 3 1 0
20 19 1 0
20 13 1 0
20 12 1 0
21 1 1 0
22 2 1 0
23 2 1 0
24 3 1 0
25 7 1 0
26 8 1 0
27 9 1 0
28 10 1 0
29 11 1 0
30 12 1 0
31 12 1 0
32 13 1 0
33 13 1 0
34 20 1 0
M END
> <ligand_id> (3)
03K_4EK5_A_300
> <dft_energy> (3)
-572300.5919563168
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
6.6243 -1.8269 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4232 -2.5483 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 3.2799 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5005 3.5747 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7851 1.2532 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6373 -1.3084 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6719 0.8507 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.4347 -2.9807 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0579 0.6178 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0946 1.5801 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 7 2 0
8 3 2 0
9 5 1 0
13 8 1 0
14 12 2 0
14 1 1 0
15 5 1 0
16 15 1 0
17 12 1 0
17 9 2 0
18 17 1 0
18 11 1 0
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19 4 1 0
20 19 1 0
20 6 1 0
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21 10 1 0
21 4 2 0
21 2 1 0
22 10 1 0
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24 23 1 0
25 8 1 0
25 24 2 0
26 25 1 0
27 26 2 0
27 22 1 0
28 1 1 0
29 6 1 0
30 6 1 0
31 9 1 0
32 10 1 0
33 12 1 0
34 13 1 0
35 13 1 0
36 14 1 0
37 16 1 0
38 16 1 0
39 16 1 0
40 23 1 0
41 24 1 0
42 26 1 0
43 27 1 0
M CHG 2 4 1 11 -1
M END
> <ligand_id> (4)
04Z_3RAL_A_499
> <dft_energy> (4)
-1239133.3531557252
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
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4.7109 -0.1721 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2108 -0.0815 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4455 0.1421 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2349 1.2190 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2244 1.9404 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 -2.9621 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9219 -0.8038 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 6 1 0
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11 8 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
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18 13 1 0
19 18 1 0
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21 19 1 0
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22 6 1 0
23 7 1 0
24 9 1 0
25 10 1 0
26 14 1 0
27 15 1 0
28 16 1 0
29 17 1 0
30 21 1 0
M END
> <ligand_id> (5)
06R_4UI3_A_2115
> <dft_energy> (5)
-666451.1527305477
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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6.7333 0.3308 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7171 2.3570 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5621 2.1734 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6461 3.0714 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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6 5 1 0
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8 7 2 0
9 8 1 0
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12 7 1 0
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14 5 1 0
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15 2 2 0
16 15 1 0
17 16 1 0
18 17 2 0
19 1 1 0
19 18 1 0
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21 20 1 0
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22 17 1 0
23 4 1 0
24 4 1 0
25 8 1 0
26 9 1 0
27 10 1 0
28 11 1 0
29 12 1 0
30 16 1 0
31 18 1 0
32 20 1 0
33 21 1 0
34 22 1 0
M END
> <ligand_id> (6)
06Z_3RJC_A_450
> <dft_energy> (6)
-850399.5608080189
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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-1.8361 -2.8060 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9328 0.6696 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2437 1.1981 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4643 0.3910 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9193 2.7458 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4415 1.6051 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9630 -0.7656 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
4 3 1 0
5 4 1 0
6 3 1 0
7 6 1 0
8 7 1 0
8 5 1 0
9 8 2 0
10 9 1 0
11 10 1 0
12 11 1 0
12 7 2 0
13 12 1 0
14 13 3 0
15 11 2 0
16 9 1 0
16 2 1 0
17 1 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 1 1 0
22 17 1 0
23 22 3 0
24 2 1 0
25 2 1 0
26 3 1 0
27 3 1 0
28 5 1 0
29 5 1 0
30 6 1 0
31 6 1 0
32 10 1 0
33 19 1 0
34 20 1 0
35 21 1 0
M END
> <ligand_id> (7)
07M_3TFQ_D_302
> <dft_energy> (7)
-869289.7103446536
$$$$
RDKit 3D
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3.7068 0.2163 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4634 2.5583 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7109 1.4780 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8993 2.2840 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6822 0.1578 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4872 0.2049 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6271 -1.4649 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9887 -0.3617 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2855 0.0440 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8570 0.4064 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 1 0
6 4 2 0
7 6 1 0
8 7 1 0
8 1 1 0
9 8 1 0
10 9 1 0
11 9 2 0
12 1 1 0
13 1 1 0
14 5 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 7 1 0
19 7 1 0
8 20 1 1
21 10 1 0
22 10 1 0
23 10 1 0
24 11 1 0
25 11 1 0
M END
> <ligand_id> (8)
07V_3TXZ_A_402
> <dft_energy> (8)
-291799.99467607663
$$$$
RDKit 3D
45 49 0 0 0 0 0 0 0 0999 V2000
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-5.7010 2.7264 0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9198 -0.1000 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6474 -0.9060 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1078 1.4379 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4535 1.7377 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4111 0.7265 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8456 1.1321 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3940 4.7453 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2851 0.2956 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1068 -0.8818 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 1.6179 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3065 -1.9286 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7136 -1.4054 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3904 2.2456 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 2.7628 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6772 0.4844 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3883 -0.5869 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4469 -3.8978 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8915 -6.0023 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3816 -5.8172 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3988 -3.5411 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
6 2 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 1 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 13 1 0
17 16 2 0
18 17 1 0
18 15 2 0
19 18 1 0
20 19 2 0
21 19 1 0
22 12 2 0
23 22 1 0
23 10 2 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
28 27 1 0
29 28 2 0
29 24 1 0
30 1 1 0
31 4 1 0
32 4 1 0
33 7 1 0
34 8 1 0
35 11 1 0
36 14 1 0
37 15 1 0
38 16 1 0
39 17 1 0
40 21 1 0
41 21 1 0
42 25 1 0
43 26 1 0
44 27 1 0
45 28 1 0
M END
> <ligand_id> (9)
085_3TZM_A_1
> <dft_energy> (9)
-811738.3023204487
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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1.2788 1.8574 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3743 2.9801 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8508 3.0069 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8610 1.9096 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1499 0.8509 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9000 1.4680 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
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7 6 1 0
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9 8 1 0
10 8 1 0
11 10 2 0
11 5 1 0
12 4 2 0
13 12 1 0
14 13 2 0
14 2 1 0
15 13 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 14 1 0
19 9 1 0
20 3 1 0
21 6 1 0
22 7 1 0
23 10 1 0
24 11 1 0
25 15 1 0
26 16 1 0
27 17 1 0
28 18 1 0
29 19 1 0
30 19 1 0
31 19 1 0
M END
> <ligand_id> (10)
08C_4BU9_B_2165
> <dft_energy> (10)
-526726.6590997868
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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-3.2226 1.0170 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0761 -2.2951 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6824 0.3075 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4210 -0.4971 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3273 -1.3590 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8960 2.7041 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5707 3.3216 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
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8 5 2 0
9 8 1 0
9 7 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 16 1 0
18 17 2 0
19 17 1 0
20 17 2 0
21 15 1 0
22 21 2 0
23 21 1 0
24 23 1 0
24 12 2 0
25 24 1 0
26 25 2 0
26 10 1 0
27 26 1 0
28 27 1 0
29 27 1 0
30 27 1 0
31 3 1 0
32 4 1 0
33 4 1 0
34 4 1 0
35 7 1 0
36 8 1 0
37 11 1 0
38 16 1 0
39 19 1 0
40 19 1 0
41 19 1 0
42 23 1 0
43 25 1 0
M END
> <ligand_id> (11)
08W_3UA8_A_264
> <dft_energy> (11)
-1244323.5220587493
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
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-6.6682 1.6912 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
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6 5 1 0
7 6 1 0
7 3 2 0
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11 10 2 0
12 11 1 0
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15 10 1 0
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17 1 2 0
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22 19 1 0
23 22 2 0
24 22 1 0
25 2 1 0
26 8 1 0
27 8 1 0
28 11 1 0
29 12 1 0
30 13 1 0
31 15 1 0
32 17 1 0
33 18 1 0
34 20 1 0
35 21 1 0
36 24 1 0
37 24 1 0
M CHG 2 7 1 16 -1
M END
> <ligand_id> (12)
08Z_3RK7_A_467
> <dft_energy> (12)
-904098.7578340075
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
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-6.7584 2.0638 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9584 0.9637 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7610 -0.3940 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
4 1 1 0
5 4 1 0
6 1 1 0
9 5 2 0
10 1 1 0
11 7 1 0
12 9 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 5 1 0
16 13 1 0
17 16 1 0
17 8 2 0
17 3 1 0
18 7 2 0
18 3 1 0
19 11 1 0
20 19 2 0
20 18 1 0
21 19 1 0
22 21 1 0
23 22 1 0
23 21 1 0
24 3 1 0
25 9 1 0
26 11 1 0
27 12 1 0
28 14 1 0
29 15 1 0
30 16 1 0
31 16 1 0
32 20 1 0
33 21 1 0
34 22 1 0
35 22 1 0
36 23 1 0
37 23 1 0
M END
> <ligand_id> (13)
09K_4FKI_A_301
> <dft_energy> (13)
-749913.8306923192
$$$$
RDKit 3D
55 59 0 0 0 0 0 0 0 0999 V2000
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3.1929 -2.6901 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2983 0.3488 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0663 4.2690 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 4.5848 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 3.6376 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0234 2.5240 2.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9939 3.1602 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4368 2.8190 -3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8494 0.9469 -3.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8406 -0.6028 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5926 -0.8296 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
3 1 1 0
4 3 1 0
5 4 2 0
6 4 1 0
7 6 1 0
8 7 1 0
9 6 1 0
10 9 1 0
11 10 1 0
11 8 1 0
12 11 1 0
13 12 2 0
14 12 1 0
15 14 2 0
16 14 1 0
17 16 1 0
18 16 2 0
19 18 1 0
20 19 2 0
20 15 1 0
21 20 1 0
22 21 1 0
23 22 1 0
24 23 2 0
25 24 1 0
26 25 2 0
27 26 1 0
28 27 2 0
28 23 1 0
29 28 1 0
30 29 2 0
31 29 1 0
32 31 1 0
32 22 2 0
33 1 1 0
34 1 1 0
35 2 1 0
36 2 1 0
37 3 1 0
38 7 1 0
39 7 1 0
40 8 1 0
41 8 1 0
42 9 1 0
43 9 1 0
44 10 1 0
45 10 1 0
46 15 1 0
47 18 1 0
48 19 1 0
49 21 1 0
50 21 1 0
51 24 1 0
52 25 1 0
53 26 1 0
54 27 1 0
55 31 1 0
M END
> <ligand_id> (14)
09L_4TKG_C_1202
> <dft_energy> (14)
-924917.5216647992
$$$$
RDKit 3D
55 59 0 0 0 0 0 0 0 0999 V2000
-0.5087 -3.5867 2.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9554 -3.6176 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2976 0.3510 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0776 4.2623 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3944 3.6441 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8478 0.9455 -3.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5906 -0.8199 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 4 1 0
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10 9 1 0
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11 8 1 0
12 11 1 0
13 12 2 0
14 12 1 0
15 14 2 0
16 14 1 0
17 16 1 0
18 16 2 0
19 18 1 0
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20 15 1 0
21 20 1 0
22 21 1 0
23 22 1 0
24 23 2 0
25 24 1 0
26 25 2 0
27 26 1 0
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28 23 1 0
29 28 1 0
30 29 2 0
31 29 1 0
32 31 1 0
32 22 2 0
33 1 1 0
34 1 1 0
35 2 1 0
36 2 1 0
37 3 1 0
38 7 1 0
39 7 1 0
40 8 1 0
41 8 1 0
42 9 1 0
43 9 1 0
44 10 1 0
45 10 1 0
46 15 1 0
47 18 1 0
48 19 1 0
49 21 1 0
50 21 1 0
51 24 1 0
52 25 1 0
53 26 1 0
54 27 1 0
55 31 1 0
M END
> <ligand_id> (15)
09L_4TVJ_B_601
> <dft_energy> (15)
-924922.0650205777
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
4.8383 1.7094 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 1.4040 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4013 1.1887 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 2 1 0
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10 7 1 0
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12 11 1 0
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14 13 1 0
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16 15 1 0
17 16 2 0
17 12 1 0
18 11 1 0
19 1 1 0
20 1 1 0
21 1 1 0
22 2 1 0
23 3 1 0
24 3 1 0
25 3 1 0
26 4 1 0
27 10 1 0
28 10 1 0
29 13 1 0
30 14 1 0
31 15 1 0
32 17 1 0
M CHG 2 9 1 18 -1
M END
> <ligand_id> (16)
09Z_3RK9_A_483
> <dft_energy> (16)
-727126.5427270258
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
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0.3687 -1.2476 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 2 1 0
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19 3 1 0
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24 9 1 0
25 9 1 0
26 10 1 0
27 11 1 0
M CHG 2 1 1 14 -1
M END
> <ligand_id> (17)
0A1_3QTC_A_811
> <dft_energy> (17)
-420277.0754331527
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
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0.8756 -1.5214 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4878 -2.6665 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2902 2.7790 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 2.9563 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7594 3.1378 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
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6 5 2 0
7 5 1 0
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10 9 1 0
10 8 2 0
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13 12 1 0
13 3 1 0
14 1 1 0
15 1 1 0
2 16 1 6
17 4 1 0
18 4 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 12 1 0
25 12 1 0
26 12 1 0
M END
> <ligand_id> (18)
0A9_3QGO_A_407
> <dft_energy> (18)
-373060.8418315201
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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4 3 1 0
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9 2 1 0
10 8 1 0
11 10 1 0
12 11 1 0
12 10 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 13 1 0
19 17 1 0
20 19 2 0
21 20 1 0
22 21 2 0
23 22 1 0
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24 19 1 0
25 23 1 0
26 25 1 0
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10 33 1 6
34 11 1 0
35 11 1 0
12 36 1 6
37 14 1 0
38 15 1 0
39 16 1 0
40 18 1 0
41 20 1 0
42 21 1 0
43 22 1 0
44 24 1 0
45 26 1 0
46 26 1 0
47 26 1 0
M END
> <ligand_id> (19)
0B1_3VV7_A_509
> <dft_energy> (19)
-708065.1882577746
$$$$
RDKit 3D
62 68 0 0 0 0 0 0 0 0999 V2000
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25 1 1 0
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29 28 1 0
30 29 1 0
31 30 1 0
32 31 1 0
32 6 1 0
33 27 1 0
34 33 2 0
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35 13 1 0
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46 22 1 0
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49 23 1 0
50 23 1 0
51 26 1 0
28 52 1 1
53 29 1 0
54 29 1 0
55 30 1 0
56 30 1 0
57 31 1 0
58 31 1 0
59 32 1 0
60 32 1 0
61 33 1 0
62 34 1 0
M END
> <ligand_id> (20)
0CE_3L8P_A_2207
> <dft_energy> (20)
-912596.066240446
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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41 18 1 0
42 19 1 0
43 21 1 0
44 22 1 0
45 24 1 0
M END
> <ligand_id> (21)
0CK_3UZP_B_295
> <dft_energy> (21)
-696838.7834056194
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (22)
0DF_3UWK_B_801
> <dft_energy> (22)
-465644.54692543636
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (23)
0DJ_3UWO_A_800
> <dft_energy> (23)
-571587.8065984544
$$$$
RDKit 3D
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3.7363 -2.2339 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2135 -2.2580 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 4 2 0
6 4 1 0
7 6 1 0
8 6 2 0
9 8 1 0
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10 9 1 0
11 10 1 0
12 11 1 0
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14 10 1 0
15 14 1 0
15 12 1 0
16 15 1 0
17 16 1 0
18 3 1 0
19 7 1 0
20 7 1 0
21 7 1 0
22 8 1 0
10 23 1 6
24 11 1 0
25 11 1 0
12 26 1 1
27 13 1 0
15 28 1 6
29 16 1 0
30 16 1 0
M END
> <ligand_id> (24)
0DN_3UXM_D_803
> <dft_energy> (24)
-564622.7936850822
$$$$
RDKit 3D
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4.1803 3.3316 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0
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14 13 1 0
15 11 1 0
16 10 1 0
16 1 1 0
17 6 1 0
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19 18 1 0
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20 5 1 0
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22 8 1 0
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10 24 1 1
25 12 1 0
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27 12 1 0
28 13 1 0
29 13 1 0
30 14 1 0
31 15 1 0
32 15 1 0
33 15 1 0
34 16 1 0
35 16 1 0
36 17 1 0
37 18 1 0
38 19 1 0
39 20 1 0
M END
> <ligand_id> (25)
0E0_5C5P_B_1202
> <dft_energy> (25)
-566154.1609506385
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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16 6 1 0
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12 21 1 6
22 13 1 0
23 14 1 0
24 14 1 0
25 14 1 0
26 15 1 0
27 15 1 0
28 15 1 0
29 16 1 0
30 16 1 0
M END
> <ligand_id> (26)
0E1_5C5R_A_1202
> <dft_energy> (26)
-455675.14044856996
$$$$
RDKit 3D
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46 26 1 0
47 27 1 0
48 11 1 0
49 27 1 0
50 28 1 0
51 28 1 0
M END
> <ligand_id> (27)
0F5_3VBQ_A_555
> <dft_energy> (27)
-1003595.8542202968
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (28)
0FK_3VBV_A_1
> <dft_energy> (28)
-405561.8819142444
$$$$
RDKit 3D
56 60 0 0 0 0 0 0 0 0999 V2000
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30 29 1 0
31 30 1 0
31 24 2 0
32 1 1 0
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39 11 1 0
40 12 1 0
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44 16 1 0
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50 18 1 0
51 19 1 0
52 20 1 0
53 22 1 0
54 27 1 0
55 28 1 0
56 30 1 0
M END
> <ligand_id> (29)
0G1_3V5L_A_701
> <dft_energy> (29)
-1055197.6346215159
$$$$
RDKit 3D
52 56 0 0 0 0 0 0 0 0999 V2000
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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
> <ligand_id> (30)
0G2_3V8W_A_701
> <dft_energy> (30)
-983284.5939303279
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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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
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3.8358 -2.2913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (31)
0H5_3VEY_A_504
> <dft_energy> (31)
-535123.2613054502
$$$$
RDKit 3D
31 31 0 0 0 0 0 0 0 0999 V2000
-5.2309 1.9403 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2096 -1.7681 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5352 0.1836 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4062 -1.1616 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7300 0.8047 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3028 -0.9181 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 -1.7420 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4619 -0.0097 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2595 -1.1054 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6817 0.1348 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1762 -0.9494 0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2593 1.3232 0.6773 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5964 -0.7021 0.6929 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4759 1.3232 -0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8847 0.6415 -0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3192 0.5790 -0.0132 S 0 0 0 0 0 6 0 0 0 0 0 0
-6.2250 2.1244 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2653 2.0117 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5366 2.6891 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0132 -2.7709 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8089 0.7187 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1501 -1.6696 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9075 1.8065 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 -1.9431 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -0.5678 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1153 -2.7551 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1828 -1.7993 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 0.8890 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2156 -0.5175 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1678 0.0630 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2232 -1.1570 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 2 0
5 3 1 0
8 6 1 0
9 7 1 0
9 3 2 0
9 2 1 0
10 5 2 0
10 4 1 0
11 7 1 0
11 6 1 0
15 10 1 0
15 1 1 0
16 14 1 0
16 13 2 0
16 12 2 0
16 8 1 0
17 1 1 0
18 1 1 0
19 1 1 0
20 2 1 0
21 3 1 0
22 4 1 0
23 5 1 0
24 6 1 0
25 6 1 0
26 7 1 0
27 7 1 0
28 8 1 0
29 8 1 0
30 11 1 0
31 11 1 0
M CHG 2 11 1 14 -1
M END
> <ligand_id> (32)
0H9_4FPE_A_701
> <dft_energy> (32)
-718154.5089144192
$$$$
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
> <ligand_id> (33)
0HD_3V8S_A_501
> <dft_energy> (33)
-573687.1836403001
$$$$
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
-1.4716 2.2929 -1.0093 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8581 -0.2815 0.6787 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 -0.0004 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7731 1.1916 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8002 -1.2489 0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 0.7891 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 -2.2309 0.0909 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1542 -1.2170 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9983 3.0316 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5148 -1.1353 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4260 -0.0220 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 -0.4480 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7389 -2.2255 0.2505 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5553 -0.1951 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3097 -2.5089 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 0.9758 -0.1669 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2399 0.7902 1.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7994 1.8537 0.4443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6530 -1.1430 -0.5008 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.1492 -1.1193 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6562 3.8405 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 2.9015 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5756 3.2235 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 -1.1306 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1679 -0.1698 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1366 -3.0448 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3918 -2.4068 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 -3.1580 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0078 -2.9702 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7112 1.7805 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 -0.4949 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0
4 1 2 0
8 7 2 0
10 5 1 0
10 3 2 0
11 8 1 0
11 3 1 0
12 6 1 0
13 10 1 0
13 7 1 0
14 5 2 0
14 2 1 0
16 14 1 0
16 4 1 0
17 6 2 0
18 9 1 0
18 6 1 0
19 15 1 0
19 12 1 0
19 8 1 0
20 11 2 0
21 2 1 0
22 2 1 0
23 9 1 0
24 9 1 0
25 9 1 0
26 12 1 0
27 12 1 0
28 13 1 0
29 15 1 0
30 15 1 0
31 15 1 0
32 16 1 0
19 33 1 6
M END
> <ligand_id> (34)
0HY_4D8A_A_305
> <dft_energy> (34)
-629009.6769281275
$$$$
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
> <ligand_id> (35)
0J9_4GKH_L_302
> <dft_energy> (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
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-4.5231 0.9645 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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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
> <ligand_id> (36)
0J9_4K11_A_601
> <dft_energy> (36)
-633766.3329028791
$$$$
RDKit 3D
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0.8438 -3.6553 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2843 -3.7569 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 2.2902 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1629 2.5616 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 1.6690 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 3.5330 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5520 1.2238 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 -0.4182 3.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4632 -0.9374 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0043 -1.3394 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0083 0.3575 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 2 0
5 4 1 0
6 5 1 0
6 3 2 0
7 6 1 0
8 7 1 0
9 8 2 0
10 7 2 0
11 10 1 0
12 11 1 0
12 9 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 11 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 1 0
24 22 2 0
24 18 1 0
25 24 1 0
26 25 2 0
27 26 1 0
27 23 2 0
28 27 1 0
29 28 1 0
30 1 1 0
31 1 1 0
32 1 1 0
33 3 1 0
34 8 1 0
35 9 1 0
36 16 1 0
37 16 1 0
38 17 1 0
39 19 1 0
40 20 1 0
41 23 1 0
42 26 1 0
43 29 1 0
44 29 1 0
45 29 1 0
M END
> <ligand_id> (37)
0JJ_4DEG_A_1401
> <dft_energy> (37)
-1032865.5416033422
$$$$
RDKit 3D
44 48 0 0 0 0 0 0 0 0999 V2000
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3.7237 -3.4438 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7215 -2.7995 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2536 1.4949 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2264 0.9577 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2718 1.8990 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3423 2.5691 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 2.7402 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6921 1.3641 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3578 2.9458 -2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9549 -1.6462 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 6 1 0
7 2 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 1 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 12 1 0
17 16 2 0
18 17 1 0
18 13 2 0
19 18 1 0
20 19 1 0
21 20 1 0
21 14 1 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
27 22 1 0
28 1 1 0
29 3 1 0
30 4 1 0
31 5 1 0
32 8 1 0
33 9 1 0
34 11 1 0
35 11 1 0
36 19 1 0
37 19 1 0
38 20 1 0
39 20 1 0
40 23 1 0
41 24 1 0
42 25 1 0
43 26 1 0
44 27 1 0
M END
> <ligand_id> (38)
0JK_4DEH_A_1401
> <dft_energy> (38)
-728076.4552705527
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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2.0673 0.6903 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8111 1.1428 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 1 0
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6 1 1 0
10 9 2 0
12 11 1 0
13 9 1 0
14 11 2 0
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16 5 1 0
17 14 1 0
17 13 2 0
18 4 1 0
19 18 1 0
19 8 1 0
19 7 1 0
20 19 1 0
21 18 1 0
21 16 2 0
22 6 1 0
23 16 1 0
23 15 1 0
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24 15 1 0
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25 10 1 0
26 2 1 0
27 7 1 0
28 7 1 0
29 7 1 0
30 8 1 0
31 8 1 0
32 8 1 0
33 9 1 0
34 10 1 0
35 11 1 0
36 12 1 0
37 13 1 0
38 14 1 0
39 20 1 0
40 20 1 0
41 20 1 0
42 22 1 0
43 22 1 0
44 23 1 0
45 23 1 0
46 25 1 0
M END
> <ligand_id> (39)
0JN_4GKI_I_302
> <dft_energy> (39)
-658452.7048357667
$$$$
RDKit 3D
53 57 0 0 0 0 0 0 0 0999 V2000
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0.2701 -0.4154 2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8026 1.4978 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
7 4 2 0
7 2 1 0
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11 6 2 0
13 12 1 0
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15 14 1 0
16 9 1 0
19 18 1 0
20 19 1 0
20 18 1 0
20 17 1 0
21 10 1 0
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24 11 1 0
25 15 2 0
26 25 1 0
26 12 1 0
26 6 1 0
27 23 1 0
27 22 1 0
27 9 1 0
28 16 1 0
28 7 1 0
29 17 1 0
29 11 1 0
30 16 2 0
31 17 2 0
32 15 1 0
32 8 1 0
33 1 1 0
34 2 1 0
35 3 1 0
36 4 1 0
37 5 1 0
38 6 1 0
39 13 1 0
40 14 1 0
41 18 1 0
42 18 1 0
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44 19 1 0
45 20 1 0
46 21 1 0
47 21 1 0
48 21 1 0
49 22 1 0
50 22 1 0
51 22 1 0
52 28 1 0
53 29 1 0
M END
> <ligand_id> (40)
0KF_3VO3_A_2001
> <dft_energy> (40)
-916736.0389324402
$$$$
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
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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
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1.5195 -0.1187 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6121 -1.1778 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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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
> <ligand_id> (41)
0N5_4E1K_A_505
> <dft_energy> (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
> <ligand_id> (42)
0NH_4E4L_A_1201
> <dft_energy> (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
> <ligand_id> (43)
0NH_4E4M_E_1201
> <dft_energy> (43)
-882411.5117206044
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
2.5593 2.1016 -0.0014 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1435 0.8853 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5242 0.8339 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1581 -0.3955 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 -1.5604 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0273 -1.4980 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3581 -0.2685 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9128 -0.2594 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1445 -2.0425 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4494 -1.6223 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7837 -0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 0.7093 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1160 0.0125 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5344 1.3561 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0819 1.7573 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2362 -0.4424 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8974 -2.5206 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4262 -2.3930 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8904 -3.0899 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2616 -2.3315 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0050 1.7646 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1871 1.8859 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6227 1.3255 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1873 1.8835 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 2 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 8 2 0
12 11 1 0
12 10 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 10 1 0
17 15 1 0
18 17 1 0
19 3 1 0
20 4 1 0
21 5 1 0
22 6 1 0
23 13 1 0
24 14 1 0
25 16 1 0
26 18 1 0
27 18 1 0
28 18 1 0
M END
> <ligand_id> (44)
0NJ_4E5D_A_601
> <dft_energy> (44)
-733003.850343344
$$$$
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
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-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
> <ligand_id> (45)
0NL_4E4N_B_1201
> <dft_energy> (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
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-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
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2.0537 1.3281 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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8 3 1 0
9 8 1 0
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11 9 2 0
12 9 1 0
13 12 1 0
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15 14 1 0
16 15 1 0
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18 17 1 0
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21 19 1 0
22 21 1 0
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24 13 1 0
25 1 1 0
26 1 1 0
27 1 1 0
28 4 1 0
29 5 1 0
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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
> <ligand_id> (46)
0NS_4E96_A_201
> <dft_energy> (46)
-931293.6347020055
$$$$
RDKit 3D
39 42 0 0 0 0 0 0 0 0999 V2000
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1.6957 4.0962 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
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20 19 1 0
21 20 2 0
21 14 1 0
22 21 1 0
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24 3 1 0
25 3 1 0
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27 7 1 0
28 8 1 0
29 8 1 0
30 9 1 0
31 9 1 0
32 10 1 0
33 10 1 0
11 34 1 1
35 15 1 0
36 16 1 0
37 19 1 0
38 22 1 0
39 23 1 0
M END
> <ligand_id> (47)
0NU_4E6D_B_1201
> <dft_energy> (47)
-642448.9300464882
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
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3.4029 1.2841 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 10 2 0
12 11 1 0
13 12 2 0
13 9 1 0
14 1 1 0
15 2 1 0
16 2 1 0
17 4 1 0
18 9 1 0
19 10 1 0
20 11 1 0
21 12 1 0
22 13 1 0
M END
> <ligand_id> (48)
0NX_3VQ4_A_305
> <dft_energy> (48)
-371509.009035697
$$$$
RDKit 3D
50 53 0 0 0 0 0 0 0 0999 V2000
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41 13 1 0
42 14 1 0
43 15 1 0
44 17 1 0
45 20 1 0
46 22 1 0
47 23 1 0
48 25 1 0
49 26 1 0
50 27 1 0
M END
> <ligand_id> (49)
0O4_4EE0_A_202
> <dft_energy> (49)
-732742.4121828487
$$$$
RDKit 3D
53 56 0 0 0 0 0 0 0 0999 V2000
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47 21 1 0
48 21 1 0
49 23 1 0
50 24 1 0
51 25 1 0
52 26 1 0
53 28 1 0
M END
> <ligand_id> (50)
0O5_4EDZ_D_202
> <dft_energy> (50)
-757442.7876448816
$$$$
RDKit 3D
41 44 0 0 0 0 0 0 0 0999 V2000
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-0.8104 1.4064 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 6 1 0
8 3 1 0
8 7 2 0
9 6 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 1 0
15 13 1 0
16 15 2 0
17 15 2 0
18 15 1 0
19 18 2 0
20 19 1 0
21 20 1 0
22 21 2 0
22 18 1 0
23 22 1 0
23 12 1 0
24 23 2 0
24 9 1 0
25 1 1 0
26 1 1 0
27 1 1 0
28 2 1 0
29 2 1 0
30 4 1 0
31 5 1 0
32 7 1 0
33 8 1 0
34 10 1 0
35 11 1 0
36 14 1 0
37 14 1 0
38 14 1 0
39 19 1 0
40 20 1 0
41 24 1 0
M END
> <ligand_id> (51)
0O7_4EBV_A_700
> <dft_energy> (51)
-884661.6602650336
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
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15 3 1 0
16 3 1 0
17 3 1 0
18 8 1 0
19 9 1 0
20 11 1 0
M END
> <ligand_id> (52)
0OC_4EFK_B_401
> <dft_energy> (52)
-775618.1739355732
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
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-0.6465 1.6446 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6648 2.2530 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7051 -2.2813 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0960 1.8923 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 1 0
11 10 1 0
11 7 2 0
12 1 1 0
13 1 1 0
14 1 1 0
15 3 1 0
16 3 1 0
17 3 1 0
18 8 1 0
19 9 1 0
20 11 1 0
M END
> <ligand_id> (53)
0OC_4G5Y_B_403
> <dft_energy> (53)
-775618.0560084179
$$$$
RDKit 3D
60 64 0 0 0 0 0 0 0 0999 V2000
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3.8119 1.6727 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
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30 29 1 0
31 30 2 0
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54 29 1 0
55 31 1 0
56 32 1 0
57 34 1 0
58 36 1 0
59 37 1 0
60 38 1 0
M END
> <ligand_id> (54)
0OF_4E91_A_202
> <dft_energy> (54)
-1135226.991174967
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
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2.5576 -2.0439 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9395 -1.2603 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4513 1.0510 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5891 1.7416 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
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6 5 2 0
6 1 1 0
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10 8 1 0
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14 13 1 0
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16 1 1 0
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18 3 1 0
19 4 1 0
20 5 1 0
21 7 1 0
22 11 1 0
23 12 1 0
24 13 1 0
25 15 1 0
M END
> <ligand_id> (55)
0ON_4EH6_A_402
> <dft_energy> (55)
-406934.22980519367
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
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17 6 1 0
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9 31 1 6
32 10 1 0
33 10 1 0
34 10 1 0
35 12 1 0
36 12 1 0
37 13 1 0
38 13 1 0
14 39 1 6
40 18 1 0
41 18 1 0
42 20 1 0
M END
> <ligand_id> (56)
0OV_4EFE_A_404
> <dft_energy> (56)
-656455.8482368307
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
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20 7 1 0
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24 10 1 0
25 11 1 0
26 13 1 0
27 14 1 0
28 15 1 0
M END
> <ligand_id> (57)
0OY_4EGH_A_302
> <dft_energy> (57)
-444220.47069305513
$$$$
RDKit 3D
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2.7026 0.3591 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5510 1.0206 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0395 2.2774 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 2.8852 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8440 2.2264 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3582 0.9699 -1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2630 -1.5990 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9733 -1.9528 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3972 -1.0035 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9293 2.0472 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9607 3.4833 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9662 2.8893 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 0.6352 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7711 -2.0755 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9094 -3.6545 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9622 -3.5759 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7749 -3.9812 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3278 -1.6996 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6638 -2.5617 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7223 -0.7350 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8330 0.5405 1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7001 2.7821 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0609 3.8677 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5661 2.6945 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 0.4564 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 5 1 0
7 2 2 0
8 7 1 0
9 8 2 0
10 9 1 0
11 8 1 0
12 11 2 0
13 12 1 0
13 10 2 0
14 13 1 0
15 14 1 0
16 15 1 0
16 10 1 0
16 17 1 1
18 16 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 18 1 0
24 1 1 0
25 1 1 0
26 1 1 0
27 6 1 0
28 6 1 0
29 6 1 0
30 9 1 0
31 11 1 0
32 12 1 0
33 14 1 0
34 14 1 0
35 15 1 0
36 15 1 0
37 17 1 0
38 19 1 0
39 20 1 0
40 21 1 0
41 22 1 0
42 23 1 0
M END
> <ligand_id> (58)
0Q1_4GPJ_A_201
> <dft_energy> (58)
-614601.5389012189
$$$$
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
> <ligand_id> (59)
0Q2_4EI4_B_1201
> <dft_energy> (59)
-550522.5783349635
$$$$
RDKit 3D
28 28 0 0 0 0 0 0 0 0999 V2000
0.3976 -2.1422 -0.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0726 -1.2249 -1.0383 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 -0.8294 -0.3691 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5348 -1.3980 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8264 0.2936 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 1.6199 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9290 1.8520 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1879 1.0526 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6806 0.8283 1.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1588 0.5591 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6386 -0.5962 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8793 -1.0863 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6008 -0.3971 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1754 0.7214 -0.9200 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9897 1.1846 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2331 -0.7535 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0345 -2.3624 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6151 -1.5305 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5745 0.3332 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9010 0.1236 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9771 2.4243 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7271 1.6105 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5647 1.5928 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7072 2.9056 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0239 -1.0977 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 -1.9862 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5678 -0.7476 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7037 2.1124 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 2 0
10 8 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
16 4 1 0
17 4 1 0
18 4 1 0
19 5 1 0
20 5 1 0
21 6 1 0
22 6 1 0
23 7 1 0
24 7 1 0
25 11 1 0
26 12 1 0
27 13 1 0
28 15 1 0
M END
> <ligand_id> (60)
0QA_4EJI_A_502
> <dft_energy> (60)
-441763.0604017408
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
2.5090 0.3523 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6895 -0.3592 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9958 -0.9261 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1434 -1.6217 -0.3967 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1673 -0.8047 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9882 -0.0914 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 0.4791 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 1.3549 0.1914 S 0 0 0 0 0 6 0 0 0 0 0 0
-0.4704 1.5464 -1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3798 2.5406 0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6894 0.2811 1.0981 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8231 -0.2622 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4848 0.0682 -0.3874 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 -1.2212 1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6691 -1.7467 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3007 -1.3681 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6721 -0.4456 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1521 -0.0491 -1.9818 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2198 0.8203 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3680 -0.4789 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 -1.2600 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 0.0405 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9611 0.7275 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9681 -1.4997 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1553 -2.4704 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2513 -1.7850 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1158 -0.2350 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7338 0.7564 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 3 2 0
6 5 1 0
7 6 2 0
7 1 1 0
8 7 1 0
9 8 2 0
10 8 2 0
11 8 1 0
12 11 2 0
13 12 1 0
14 12 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 13 1 0
18 17 1 0
19 1 1 0
20 2 1 0
21 5 1 0
22 6 1 0
23 13 1 0
24 14 1 0
25 15 1 0
26 16 1 0
27 18 1 0
28 18 1 0
M END
> <ligand_id> (61)
0QR_4EPX_A_203
> <dft_energy> (61)
-777206.2968310829
$$$$
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
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-3.5974 0.0587 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1681 -0.0634 -0.7143 N 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
> <ligand_id> (62)
0QV_4EPW_A_203
> <dft_energy> (62)
-706964.8090513354
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
-2.8156 -0.4090 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7707 0.7091 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8964 1.5953 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5582 1.5505 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 0.1878 -0.1904 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5499 -2.2024 -0.5873 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9259 0.0646 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 1.2434 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4237 1.8603 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 1.3126 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1873 0.1332 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9615 -0.5246 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 -1.6839 1.1921 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0039 -0.7945 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 -1.2584 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6472 0.3273 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1003 1.2666 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7951 1.1555 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2791 2.6082 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7005 1.7753 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5700 2.2568 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4264 1.6578 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 2.7650 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3773 1.7985 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9524 -0.3249 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0251 -2.1488 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
5 1 1 0
6 5 1 0
7 6 2 0
8 6 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 8 1 0
14 13 1 0
15 1 1 0
16 1 1 0
17 2 1 0
18 2 1 0
19 3 1 0
20 3 1 0
21 4 1 0
22 4 1 0
23 9 1 0
24 10 1 0
25 11 1 0
26 12 1 0
27 14 1 0
M END
> <ligand_id> (63)
0QW_4EPT_A_203
> <dft_energy> (63)
-599659.0166494786
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
0.5249 -2.1209 0.3858 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.4301 -0.2395 1.6872 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2021 0.8781 2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 1.3448 1.5648 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9459 0.5828 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9427 -2.2598 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7586 -1.6448 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 -0.2091 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9148 0.7840 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 2.0842 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4154 2.4091 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 1.4312 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3319 0.1315 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7645 0.6226 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5539 1.9755 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2922 1.4669 2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1797 -3.3216 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 -1.7343 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5697 -2.2078 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8189 -1.7224 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7086 0.5301 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8892 2.8455 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0385 3.4201 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0517 1.6753 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 -0.6272 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 6 1 0
8 2 2 0
9 8 1 0
10 9 2 0
11 10 1 0
11 7 2 0
11 3 1 0
12 1 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 14 1 0
20 1 1 0
21 4 1 0
22 5 1 0
23 6 1 0
24 7 1 0
25 9 1 0
26 12 1 0
27 12 1 0
28 13 1 0
29 13 1 0
30 15 1 0
31 16 1 0
32 17 1 0
33 18 1 0
34 19 1 0
M END
> <ligand_id> (64)
0SW_4F7S_A_501
> <dft_energy> (64)
-491692.1335091585
$$$$
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
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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
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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
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-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
> <ligand_id> (65)
0U8_4FFG_A_602
> <dft_energy> (65)
-767035.0027542913
$$$$
RDKit 3D
46 50 0 0 0 0 0 0 0 0999 V2000
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-2.6361 -0.1556 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9870 -2.1711 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1799 -2.1905 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 -3.0289 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8502 0.8817 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0186 3.7084 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2807 3.2541 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8869 3.9836 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 -4.5888 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 -4.1755 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 -4.5313 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6703 -5.0739 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7739 -2.2978 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2550 -1.6297 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5978 0.8035 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 3.5486 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0
5 2 1 0
6 5 1 0
6 4 1 0
7 4 1 0
7 2 1 0
8 1 1 0
10 9 1 0
10 8 1 0
11 5 1 0
11 3 1 0
12 6 1 0
13 12 1 0
13 7 1 0
14 11 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 1 0
19 15 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 14 1 0
23 22 1 0
23 3 2 0
24 10 2 0
25 10 2 0
26 1 1 0
27 1 1 0
28 2 1 0
29 2 1 0
30 4 1 0
31 4 1 0
5 32 1 1
6 33 1 6
7 34 1 1
35 8 1 0
36 9 1 0
37 9 1 0
38 9 1 0
39 12 1 0
40 12 1 0
41 13 1 0
42 13 1 0
43 16 1 0
44 17 1 0
45 18 1 0
46 21 1 0
M END
> <ligand_id> (66)
0UJ_4FK6_A_1201
> <dft_energy> (66)
-931024.6834316112
$$$$
RDKit 3D
65 68 0 0 0 0 0 0 0 0999 V2000
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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
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-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
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-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
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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
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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
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-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
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8 6 2 0
8 2 1 0
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9 3 1 0
10 4 1 0
11 10 2 0
11 6 1 0
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12 5 2 0
16 13 1 0
17 14 1 0
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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
> <ligand_id> (67)
0UP_4FM7_A_501
> <dft_energy> (67)
-1191062.310529982
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
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1.7110 -0.9877 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 2 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 1 0
13 11 2 0
14 13 1 0
15 14 2 0
15 9 1 0
16 5 1 0
17 5 1 0
18 6 1 0
19 6 1 0
20 7 1 0
21 7 1 0
22 8 1 0
23 8 1 0
24 10 1 0
25 13 1 0
26 14 1 0
27 15 1 0
M CHG 2 4 -1 7 1
M END
> <ligand_id> (68)
0V7_4FPH_A_701
> <dft_energy> (68)
-708552.4426079661
$$$$
RDKit 3D
50 54 0 0 0 0 0 0 0 0999 V2000
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29 5 1 0
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41 22 1 0
42 22 1 0
43 23 1 0
44 24 1 0
45 25 1 0
46 25 1 0
47 25 1 0
48 26 1 0
49 27 1 0
50 28 1 0
M END
> <ligand_id> (69)
0VG_4FZ6_A_701
> <dft_energy> (69)
-741051.2861946723
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
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33 20 1 0
34 20 1 0
35 21 1 0
36 21 1 0
37 21 1 0
38 22 1 0
39 22 1 0
40 22 1 0
M END
> <ligand_id> (70)
0VN_4G17_A_401
> <dft_energy> (70)
-575067.4429481132
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
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17 5 1 0
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21 11 1 0
22 12 1 0
M END
> <ligand_id> (71)
0W8_4G28_R_1006
> <dft_energy> (71)
-335166.2846508344
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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29 16 1 0
30 18 1 0
31 19 1 0
32 20 1 0
M END
> <ligand_id> (72)
0WB_4G3F_A_701
> <dft_energy> (72)
-849625.903722788
$$$$
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
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45 24 1 0
46 24 1 0
47 24 1 0
48 25 1 0
49 26 1 0
50 27 1 0
51 28 1 0
M END
> <ligand_id> (73)
0WE_4FS3_A_302
> <dft_energy> (73)
-780016.840603161
$$$$
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
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45 24 1 0
46 24 1 0
47 24 1 0
48 25 1 0
49 26 1 0
50 27 1 0
51 28 1 0
M END
> <ligand_id> (74)
0WE_4Q9N_B_302
> <dft_energy> (74)
-780017.4954028454
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
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20 2 1 0
21 6 1 0
22 7 1 0
23 9 1 0
24 10 1 0
25 11 1 0
26 13 1 0
27 15 1 0
M END
> <ligand_id> (75)
0XR_4GQQ_A_503
> <dft_energy> (75)
-456695.6353564442
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
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20 8 1 0
21 13 1 0
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23 13 1 0
24 15 1 0
25 15 1 0
M END
> <ligand_id> (76)
0XT_4GLW_B_402
> <dft_energy> (76)
-448767.869845191
$$$$
RDKit 3D
60 63 0 0 0 0 0 0 0 0999 V2000
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56 23 1 0
57 24 1 0
58 24 1 0
59 26 1 0
28 60 1 6
M CHG 2 28 1 32 -1
M END
> <ligand_id> (77)
0Y5_4GSY_A_301
> <dft_energy> (77)
-1134699.4074013957
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
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3.4113 1.7700 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
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23 2 1 0
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27 7 1 0
28 8 1 0
29 8 1 0
30 9 1 0
31 9 1 0
32 10 1 0
33 15 1 0
34 15 1 0
35 17 1 0
M END
> <ligand_id> (78)
0YN_4MHW_B_201
> <dft_energy> (78)
-717805.7249628503
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
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10 8 2 0
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12 11 2 0
13 12 1 0
14 11 1 0
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16 13 2 0
17 16 1 0
18 17 1 0
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21 17 1 0
21 20 1 0
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23 1 1 0
24 1 1 0
25 1 1 0
2 26 1 6
27 3 1 0
28 3 1 0
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30 4 1 0
31 5 1 0
32 5 1 0
33 6 1 0
34 6 1 0
35 12 1 0
36 13 1 0
37 14 1 0
38 15 1 0
39 18 1 0
40 18 1 0
41 19 1 0
42 20 1 0
M END
> <ligand_id> (79)
10H_4H7C_A_402
> <dft_energy> (79)
-850801.0538150675
$$$$
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
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5.3039 1.9774 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4764 0.8549 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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11 10 1 0
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12 7 1 0
13 12 1 0
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19 4 1 0
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20 1 1 0
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22 21 1 0
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23 19 1 0
24 22 1 0
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26 25 1 0
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28 27 1 0
29 24 1 0
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30 3 1 0
31 30 3 0
32 2 1 0
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35 6 1 0
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39 17 1 0
40 17 1 0
41 17 1 0
42 18 1 0
43 18 1 0
44 18 1 0
45 21 1 0
46 23 1 0
47 25 1 0
48 26 1 0
49 27 1 0
50 28 1 0
51 29 1 0
M END
> <ligand_id> (80)
10N_4GU6_A_701
> <dft_energy> (80)
-1084667.6457050864
$$$$
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
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2.7008 -0.5151 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3748 0.2059 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3020 1.2158 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 1.2887 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6083 -1.8247 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5669 -0.6908 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6742 -1.7337 0.2961 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 0.0892 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2582 1.8276 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7504 -1.2012 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1826 2.0866 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4161 0.5587 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9009 -1.1822 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5097 0.1277 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1755 1.9294 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1464 2.0575 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0715 -2.7667 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4554 -1.8886 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7230 -2.1281 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
4 2 1 0
5 4 2 0
6 3 1 0
7 6 2 0
7 5 1 0
8 1 2 0
10 9 1 0
11 10 2 0
11 1 1 0
13 12 1 0
13 9 2 0
13 8 1 0
14 12 1 0
14 4 1 0
15 2 1 0
16 3 1 0
17 5 1 0
18 6 1 0
19 7 1 0
20 8 1 0
21 9 1 0
22 10 1 0
23 11 1 0
24 12 1 0
25 12 1 0
26 14 1 0
M END
> <ligand_id> (81)
11X_3FTW_A_710
> <dft_energy> (81)
-360439.52333949856
$$$$
RDKit 3D
41 42 0 0 0 0 0 0 0 0999 V2000
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-2.7135 -2.5033 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 -3.3975 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3251 -2.1458 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2017 -1.6529 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 2.4932 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4343 -1.1563 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1585 -2.9724 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2084 -0.3257 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6551 1.6217 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
4 1 1 0
6 4 1 0
7 4 1 0
8 5 1 0
9 7 1 0
10 7 1 0
12 10 1 0
13 10 1 0
14 13 1 0
14 1 1 0
15 13 1 0
16 15 1 0
17 5 1 0
17 3 2 0
17 2 1 0
18 8 2 0
19 18 1 0
20 19 2 0
21 20 1 0
21 11 2 0
22 11 1 0
23 19 1 0
23 22 2 0
1 24 1 1
25 2 1 0
4 26 1 6
27 5 1 0
28 6 1 0
7 29 1 6
30 9 1 0
10 31 1 6
32 12 1 0
13 33 1 1
34 15 1 0
35 15 1 0
36 16 1 0
37 18 1 0
38 20 1 0
39 21 1 0
40 22 1 0
41 23 1 0
M END
> <ligand_id> (82)
12E_3MRT_A_920
> <dft_energy> (82)
-941462.5836448718
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
1.6652 -2.1788 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0142 -0.6192 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1934 -1.2622 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 -0.6301 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2265 1.3243 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2707 1.4582 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 1.7062 0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1801 -2.2777 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3294 -1.1502 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3592 1.1776 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2393 2.3424 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0339 2.4081 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9446 0.8915 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4347 2.1535 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
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5 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
8 3 1 0
9 8 1 0
10 9 1 0
11 1 1 0
12 1 1 0
13 1 1 0
14 2 1 0
15 2 1 0
16 4 1 0
17 5 1 0
18 6 1 0
19 7 1 0
20 9 1 0
21 9 1 0
22 10 1 0
M END
> <ligand_id> (83)
12M_2F62_A_401
> <dft_energy> (83)
-267126.89178634575
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
1.6639 -2.1807 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 -1.3663 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4210 0.6713 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2265 1.3244 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0065 0.6931 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 1.4588 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5924 -2.7236 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7892 -1.5302 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8773 -2.8971 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1818 -2.0470 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1074 -0.6732 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1794 -2.2775 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3289 -1.1504 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3593 1.1774 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2395 2.3425 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9445 0.8924 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0335 2.4087 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 2.1531 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
8 3 1 0
9 8 1 0
10 9 1 0
11 1 1 0
12 1 1 0
13 1 1 0
14 2 1 0
15 2 1 0
16 4 1 0
17 5 1 0
18 6 1 0
19 7 1 0
20 9 1 0
21 9 1 0
22 10 1 0
M END
> <ligand_id> (84)
12M_4K8P_B_402
> <dft_energy> (84)
-267127.0193225967
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
1.1131 1.1380 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8904 -0.2512 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2305 -0.2661 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5548 -1.4227 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8688 0.8091 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0173 -2.8023 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1017 2.8402 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0083 0.8807 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5175 -1.5615 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4017 -1.2116 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6989 0.3124 -2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 1.4718 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 3 1 0
6 2 2 0
7 4 2 0
8 1 1 0
9 8 2 0
9 7 1 0
10 4 1 0
11 10 1 0
11 5 2 0
12 1 1 0
13 12 1 0
13 6 1 0
14 2 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 6 1 0
18 2 1 0
19 5 1 0
20 9 1 0
21 10 1 0
22 12 1 0
23 13 1 0
24 14 1 0
25 15 1 0
26 16 1 0
27 17 1 0
M END
> <ligand_id> (85)
12R_4IH5_A_601
> <dft_energy> (85)
-473269.49695709
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
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4.4205 2.0282 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 1.2218 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1121 -0.3669 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 0.7295 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1054 -0.3267 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5383 0.4808 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 2.0688 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4770 2.5326 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8996 2.6970 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1203 1.0067 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 2 1 0
8 4 1 0
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12 11 1 0
13 12 2 0
13 6 1 0
14 13 1 0
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15 10 1 0
17 16 1 0
18 17 1 0
18 8 1 0
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21 20 1 0
21 16 1 0
22 7 1 0
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24 8 1 0
25 10 1 0
26 12 1 0
27 14 1 0
28 15 1 0
29 16 1 0
30 16 1 0
31 17 1 0
32 17 1 0
33 18 1 0
34 19 1 0
35 19 1 0
36 20 1 0
37 20 1 0
38 21 1 0
39 21 1 0
M CHG 2 5 1 9 -1
M END
> <ligand_id> (86)
12Z_3RKB_A_457
> <dft_energy> (86)
-800433.0137418574
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
-3.5980 0.0670 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7354 1.1066 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2676 1.9253 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1054 1.1013 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6580 -2.3143 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0395 -1.5914 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5888 0.7692 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8023 2.3945 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 1 0
6 5 2 0
6 1 1 0
7 1 2 0
8 7 1 0
9 7 1 0
10 4 2 0
11 10 1 0
12 11 2 0
13 11 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 13 1 0
19 18 1 0
20 2 1 0
21 3 1 0
22 5 1 0
23 6 1 0
24 8 1 0
25 8 1 0
26 9 1 0
27 9 1 0
28 10 1 0
29 14 1 0
30 15 1 0
31 16 1 0
32 17 1 0
M CHG 2 10 1 19 -1
M END
> <ligand_id> (87)
135_1GJA_B_251
> <dft_energy> (87)
-537534.1688921124
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
3.6155 0.0766 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0769 1.0018 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7544 1.0564 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3517 -0.7195 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6770 -0.7768 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9871 0.0037 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8840 0.8452 -0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.7423 1.6636 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 1.7513 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6593 -1.3723 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 -1.4794 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8250 0.8656 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5457 1.6898 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5123 -1.0447 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9590 -1.7157 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9672 -2.2207 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8877 2.0399 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9901 3.0755 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0196 1.6870 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9448 -0.7194 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 1 0
6 5 2 0
6 1 1 0
7 1 2 0
8 7 1 0
9 7 1 0
10 4 2 0
11 10 1 0
12 11 2 0
13 11 1 0
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16 15 2 0
17 16 1 0
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18 13 1 0
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20 2 1 0
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24 8 1 0
25 8 1 0
26 9 1 0
27 9 1 0
28 19 1 0
29 14 1 0
30 15 1 0
31 16 1 0
32 17 1 0
M END
> <ligand_id> (88)
135_6QHC_B_302
> <dft_energy> (88)
-537540.2998287287
$$$$
RDKit 3D
36 37 0 0 0 0 0 0 0 0999 V2000
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-2.9142 -1.6384 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6372 -1.0849 2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2698 -1.7832 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8574 -0.5469 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2866 1.8405 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3735 3.3967 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0920 2.6199 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 4 1 0
6 4 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 9 1 0
11 8 1 0
11 1 1 0
12 1 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 13 1 0
19 14 1 0
20 19 2 0
21 19 1 0
1 22 1 6
2 23 1 6
24 3 1 0
4 25 1 1
26 5 1 0
6 27 1 1
28 7 1 0
8 29 1 1
30 9 1 0
31 9 1 0
32 10 1 0
33 15 1 0
34 16 1 0
35 17 1 0
36 18 1 0
M CHG 2 19 1 21 -1
M END
> <ligand_id> (89)
145_6ARM_A_201
> <dft_energy> (89)
-705000.716725627
$$$$
RDKit 3D
36 37 0 0 0 0 0 0 0 0999 V2000
-1.1604 -0.8046 -0.3149 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4779 -1.1693 0.3819 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4898 -2.5481 0.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2278 1.3962 0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7297 1.8538 1.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2462 -0.3881 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0821 -0.3038 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 -0.4078 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9734 -0.2994 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8074 -0.0808 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2846 0.0358 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9269 -0.0745 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2945 0.9883 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9611 -0.5505 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4050 -0.3771 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 0.2085 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4937 0.0055 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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18 13 1 0
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21 19 1 0
1 22 1 6
2 23 1 1
24 3 1 0
4 25 1 6
26 5 1 0
6 27 1 6
28 7 1 0
8 29 1 6
30 9 1 0
31 9 1 0
32 10 1 0
33 14 1 0
34 15 1 0
35 17 1 0
36 18 1 0
M CHG 2 19 1 21 -1
M END
> <ligand_id> (90)
147_2WGZ_A_1204
> <dft_energy> (90)
-705012.7468496865
$$$$
RDKit 3D
36 37 0 0 0 0 0 0 0 0999 V2000
1.1605 -0.8053 0.3149 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4781 -1.1690 -0.3823 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.8581 -1.1678 -0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 0.7664 0.7594 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2283 1.3979 -0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1909 1.2442 1.0852 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6322 2.2552 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7304 1.8523 -1.2861 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.2932 0.9877 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
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21 19 1 0
1 22 1 1
2 23 1 6
24 3 1 0
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26 5 1 0
6 27 1 1
28 7 1 0
8 29 1 1
30 9 1 0
31 9 1 0
32 10 1 0
33 14 1 0
34 15 1 0
35 17 1 0
36 18 1 0
M CHG 2 19 1 21 -1
M END
> <ligand_id> (91)
147_4CCC_A_1001
> <dft_energy> (91)
-705000.4513378012
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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-0.3255 2.3513 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 1.7865 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6544 0.3365 -2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
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26 5 1 0
27 6 1 0
28 6 1 0
29 9 1 0
30 10 1 0
31 15 1 0
32 16 1 0
M CHG 2 3 1 14 -1
M END
> <ligand_id> (92)
14N_4ICL_A_607
> <dft_energy> (92)
-456373.1103873174
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
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0.5769 1.6373 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
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8 7 1 0
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10 5 1 0
11 9 1 0
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28 8 1 0
29 9 1 0
30 9 1 0
31 10 1 0
32 12 1 0
33 17 1 0
34 17 1 0
35 20 1 0
36 20 1 0
37 20 1 0
M END
> <ligand_id> (93)
14X_4HBX_A_201
> <dft_energy> (93)
-812276.5064060483
$$$$
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
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-1.5065 -2.1854 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 2 0
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9 8 1 0
10 9 1 0
11 10 1 0
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14 13 2 0
15 13 1 0
16 15 1 0
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17 16 1 0
18 17 2 0
18 7 1 0
19 1 1 0
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21 1 1 0
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24 3 1 0
25 8 1 0
26 10 1 0
27 10 1 0
28 12 1 0
29 12 1 0
30 12 1 0
31 15 1 0
32 17 1 0
33 18 1 0
M END
> <ligand_id> (94)
14Z_4HBW_A_202
> <dft_energy> (94)
-763662.6992724661
$$$$
RDKit 3D
26 25 0 0 0 0 0 0 0 0999 V2000
1.7718 -0.6546 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0168 -0.4139 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6637 -1.5600 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7505 -2.3120 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1953 -1.7297 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 8 1 0
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21 10 1 0
22 10 1 0
23 10 1 0
24 11 1 0
25 11 1 0
26 11 1 0
M CHG 2 3 -1 8 1
M END
> <ligand_id> (95)
152_1NDF_B_6001
> <dft_energy> (95)
-349224.3298717447
$$$$
RDKit 3D
26 25 0 0 0 0 0 0 0 0999 V2000
-1.7719 0.6546 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3747 -0.8771 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4081 -2.2114 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4702 0.9224 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 0.0528 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3138 -0.8396 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 0.8785 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1595 -0.8405 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0167 0.4142 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 10 1 0
23 10 1 0
24 11 1 0
25 11 1 0
26 11 1 0
M CHG 2 3 -1 8 1
M END
> <ligand_id> (96)
152_1XL8_A_613
> <dft_energy> (96)
-349220.702359945
$$$$
RDKit 3D
26 25 0 0 0 0 0 0 0 0999 V2000
-1.7717 0.6545 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0884 0.1215 -1.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6636 1.5612 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7495 2.3123 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1948 1.7298 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1595 -0.8415 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0165 0.4139 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5777 0.8772 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 1 1 0
5 4 1 0
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10 8 1 0
11 8 1 0
12 4 1 0
13 4 1 0
5 14 1 1
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22 10 1 0
23 10 1 0
24 11 1 0
25 11 1 0
26 11 1 0
M CHG 2 3 -1 8 1
M END
> <ligand_id> (97)
152_5N3N_A_403
> <dft_energy> (97)
-349227.2618637551
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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5.5719 -1.4623 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9133 1.7972 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 6 2 0
11 5 2 0
12 11 1 0
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15 14 1 0
16 7 2 0
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18 11 1 0
18 10 1 0
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29 2 1 0
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39 13 1 0
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41 15 1 0
42 17 1 0
43 18 1 0
44 20 1 0
45 25 1 0
M END
> <ligand_id> (98)
15G_4HGT_A_301
> <dft_energy> (98)
-855236.9492472179
$$$$
RDKit 3D
57 61 0 0 0 0 0 0 0 0999 V2000
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31 30 1 0
32 30 1 0
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41 15 1 0
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44 25 1 0
45 25 1 0
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48 27 1 0
49 27 1 0
50 28 1 0
51 28 1 0
52 29 1 0
30 53 1 6
54 31 1 0
55 31 1 0
56 31 1 0
57 32 1 0
M END
> <ligand_id> (99)
15H_4HF4_A_1012
> <dft_energy> (99)
-1100041.0696612308
$$$$
RDKit 3D
56 60 0 0 0 0 0 0 0 0999 V2000
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0.6675 0.2945 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 -1.4432 2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1338 0.2578 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5452 -2.3976 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6363 -0.1486 -2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5789 1.7748 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2323 3.2354 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2127 3.5542 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 0.4767 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6180 0.7426 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2963 3.0234 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6507 2.4559 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9951 0.8461 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5525 -1.4202 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7978 -3.0142 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4018 -2.4142 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 3 1 0
7 6 1 0
8 7 1 0
8 5 1 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 14 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 16 1 0
20 19 2 0
21 20 1 0
21 18 2 0
22 21 1 0
23 22 1 0
24 23 1 0
25 24 1 0
26 25 2 0
27 26 1 0
28 27 2 0
29 28 1 0
30 29 2 0
30 25 1 0
31 30 1 0
31 23 2 0
32 1 1 0
33 2 1 0
34 2 1 0
35 3 1 0
36 4 1 0
37 4 1 0
38 5 1 0
39 5 1 0
40 6 1 0
41 6 1 0
42 7 1 0
43 7 1 0
44 11 1 0
45 12 1 0
46 13 1 0
47 17 1 0
48 18 1 0
49 19 1 0
50 20 1 0
51 22 1 0
52 24 1 0
53 26 1 0
54 27 1 0
55 28 1 0
56 29 1 0
M END
> <ligand_id> (100)
15J_4HEU_B_809
> <dft_energy> (100)
-850132.5773132911
$$$$
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
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-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
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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
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-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
> <ligand_id> (101)
15T_4IVD_B_1201
> <dft_energy> (101)
-682504.4982116866
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
-6.5937 -0.0801 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5595 -0.9685 0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2771 -0.5328 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3004 -1.4616 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9690 -1.1203 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8789 0.7433 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5392 1.0803 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5618 0.1625 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1382 0.5081 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6676 -0.5776 -0.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0112 -0.4040 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 -1.5544 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1750 -1.4484 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9778 -2.5355 -0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7818 -0.1878 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0044 0.9398 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6085 0.8568 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7691 2.0628 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2240 3.1944 0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3462 1.7692 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6111 0.7960 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5183 -0.6412 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6201 -2.4473 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2263 -1.8455 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6042 1.4813 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2543 2.0681 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3066 -2.5172 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4484 -3.3414 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8582 -0.1353 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4451 1.9234 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3241 2.6083 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 3 1 0
7 6 2 0
8 7 1 0
8 5 2 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 1 0
15 13 2 0
16 15 1 0
17 16 2 0
17 11 1 0
18 17 1 0
19 18 2 0
20 18 1 0
20 9 2 0
21 1 1 0
22 1 1 0
23 1 1 0
24 4 1 0
25 5 1 0
26 6 1 0
27 7 1 0
28 12 1 0
29 14 1 0
30 15 1 0
31 16 1 0
32 20 1 0
M END
> <ligand_id> (102)
15W_4HL5_A_1204
> <dft_energy> (102)
-576340.7171411655
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
-2.6445 -0.8401 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9592 -0.4256 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0065 -1.2438 0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2874 0.8901 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5757 1.2971 -0.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2681 1.7664 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 1.3496 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 0.0429 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2188 -0.3842 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6462 0.6502 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9779 0.3999 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8245 1.5007 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1965 1.3156 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0590 2.3517 0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7314 0.0246 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8921 -1.0541 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5034 -0.8908 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5978 -2.0433 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9860 -3.1977 -0.2744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1940 -1.6681 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4121 -1.8497 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6728 -2.1166 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1317 0.5510 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5305 2.7738 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1692 2.0388 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 2.4878 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5766 3.1856 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8029 -0.0896 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2768 -2.0593 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 -2.4657 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 2 1 0
5 4 1 0
6 4 2 0
7 6 1 0
8 7 2 0
8 1 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 1 0
15 13 2 0
16 15 1 0
17 16 2 0
17 11 1 0
18 17 1 0
19 18 2 0
20 18 1 0
20 9 2 0
21 1 1 0
22 3 1 0
23 5 1 0
24 6 1 0
25 7 1 0
26 12 1 0
27 14 1 0
28 15 1 0
29 16 1 0
30 20 1 0
M END
> <ligand_id> (103)
15Z_4HLF_A_1205
> <dft_energy> (103)
-598903.1484165591
$$$$
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
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0.5250 2.5381 0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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0.1547 -1.5534 0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
> <ligand_id> (104)
16F_3MRV_A_920
> <dft_energy> (104)
-978634.4497347253
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
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0.3095 1.2594 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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3.2087 -0.9340 -0.1191 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.2985 0.2964 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
> <ligand_id> (105)
16I_4BUV_A_2165
> <dft_energy> (105)
-907129.6988445827
$$$$
RDKit 3D
29 31 0 0 0 0 0 0 0 0999 V2000
2.2577 0.9093 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6045 0.6158 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5763 1.5382 0.5162 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0478 -0.6779 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3673 -0.9664 -0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1094 -1.6555 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3150 -0.0760 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 4 1 0
6 4 2 0
7 6 1 0
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8 1 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 11 1 0
17 16 1 0
18 17 2 0
19 17 1 0
19 9 2 0
20 1 1 0
21 3 1 0
22 5 1 0
23 6 1 0
24 7 1 0
25 12 1 0
26 13 1 0
27 14 1 0
28 15 1 0
29 19 1 0
M END
> <ligand_id> (106)
16S_4HLM_A_1204
> <dft_energy> (106)
-551664.811535364
$$$$
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
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4.3767 1.8350 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
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9 2 2 0
10 5 1 0
10 3 1 0
11 9 1 0
11 7 1 0
11 5 2 0
12 6 2 0
13 12 1 0
14 13 1 0
14 10 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 13 1 0
13 18 1 1
19 18 1 0
21 20 1 0
21 17 1 0
22 8 2 0
17 23 1 1
24 1 1 0
25 1 1 0
26 2 1 0
27 3 1 0
28 3 1 0
29 4 1 0
30 4 1 0
31 6 1 0
32 7 1 0
33 7 1 0
10 34 1 1
35 12 1 0
14 36 1 6
37 15 1 0
38 15 1 0
39 16 1 0
40 16 1 0
41 18 1 0
42 18 1 0
43 19 1 0
44 19 1 0
45 19 1 0
46 20 1 0
47 20 1 0
48 20 1 0
49 21 1 0
50 21 1 0
51 23 1 0
M END
> <ligand_id> (107)
17H_2AMB_A_1001
> <dft_energy> (107)
-607556.1822363317
$$$$
RDKit 3D
46 47 0 0 0 0 0 0 0 0999 V2000
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4 1 1 0
6 4 1 0
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9 7 1 0
10 7 1 0
11 10 1 0
12 10 1 0
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13 1 1 0
14 12 1 0
15 14 1 0
16 5 1 0
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21 20 1 0
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22 17 1 0
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24 19 1 0
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25 17 1 0
1 26 1 6
27 2 1 0
4 28 1 1
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30 6 1 0
7 31 1 1
32 9 1 0
10 33 1 1
34 11 1 0
12 35 1 6
36 14 1 0
37 14 1 0
38 15 1 0
39 18 1 0
40 20 1 0
41 21 1 0
42 23 1 0
43 24 1 0
44 25 1 0
45 25 1 0
46 25 1 0
M END
> <ligand_id> (108)
17S_3MRX_A_998
> <dft_energy> (108)
-1003303.4253598471
$$$$
RDKit 3D
34 35 0 0 0 0 0 0 0 0999 V2000
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12 6 1 0
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14 13 1 0
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17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 15 1 0
21 1 1 0
22 2 1 0
23 2 1 0
24 3 1 0
25 3 1 0
26 5 1 0
27 5 1 0
28 9 1 0
29 12 1 0
30 16 1 0
31 17 1 0
32 18 1 0
33 19 1 0
34 20 1 0
M END
> <ligand_id> (109)
181_1U1D_C_5400
> <dft_energy> (109)
-823998.0538158098
$$$$
RDKit 3D
50 52 0 0 0 0 0 0 0 0999 V2000
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17 16 1 0
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20 18 1 0
21 20 1 0
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42 18 1 0
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44 22 1 0
45 22 1 0
46 24 1 0
47 25 1 0
48 26 1 0
49 27 1 0
50 28 1 0
M END
> <ligand_id> (110)
183_1U1F_C_5300
> <dft_energy> (110)
-815781.7993597785
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
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-1.7651 5.0754 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0990 3.7059 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8733 1.7454 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 0.3084 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5782 1.1433 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7864 1.5968 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0977 1.0086 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5913 -1.0427 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7837 -2.6139 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0586 0.2410 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3882 -0.5085 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9314 -2.8960 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1143 -4.5407 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7586 -3.7791 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 14 1 0
16 15 2 0
16 8 1 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 17 1 0
23 1 1 0
24 2 1 0
25 3 1 0
26 4 1 0
27 5 1 0
28 7 1 0
29 7 1 0
30 10 1 0
31 11 1 0
32 12 1 0
33 13 1 0
34 18 1 0
35 19 1 0
36 20 1 0
37 21 1 0
38 22 1 0
M END
> <ligand_id> (111)
18F_4JV6_B_201
> <dft_energy> (111)
-553407.9085330209
$$$$
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
> <ligand_id> (112)
18K_3SW4_A_299
> <dft_energy> (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
> <ligand_id> (113)
18S_3MS2_A_998
> <dft_energy> (113)
-956078.8954968895
$$$$
RDKit 3D
19 20 0 0 0 0 0 0 0 0999 V2000
1.1379 2.0527 -0.3442 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7815 0.8787 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 0.9072 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8612 -0.2689 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 -1.4556 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7867 -1.4686 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0486 -0.2981 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 -0.3448 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1640 -1.4322 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8618 -1.0915 -0.2207 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5314 0.6261 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3663 1.4641 0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1853 0.7725 0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6670 1.8497 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 -0.2568 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7050 -2.3765 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2576 -2.3950 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8350 -2.4175 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7959 1.6832 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 2 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 11 1 0
13 8 1 0
14 3 1 0
15 4 1 0
16 5 1 0
17 6 1 0
18 9 1 0
19 13 1 0
M CHG 2 10 1 12 -1
M END
> <ligand_id> (114)
1A7_4HXN_A_201
> <dft_energy> (114)
-611855.0185995763
$$$$
RDKit 3D
25 24 0 0 0 0 0 0 0 0999 V2000
1.7261 -1.2602 1.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5599 -0.8068 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9611 0.3408 -0.8652 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9719 -0.0904 -1.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4864 1.5099 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5193 1.1623 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8334 1.1243 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4689 -0.2608 0.7927 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8241 -1.2690 0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9344 -0.2342 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0449 0.0887 -1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4945 -0.4879 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7309 -1.6704 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5230 -0.4748 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7652 0.7353 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2630 -0.5435 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1085 2.3122 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3437 1.8879 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9150 1.3926 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3944 1.8571 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4328 -0.5082 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0351 -1.4855 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4895 0.5272 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 -1.2188 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4959 -0.5372 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 8 1 0
11 10 1 0
12 1 1 0
13 2 1 0
14 2 1 0
3 15 1 6
16 4 1 0
17 5 1 0
18 5 1 0
19 7 1 0
20 7 1 0
8 21 1 1
22 9 1 0
23 10 1 0
24 10 1 0
25 11 1 0
M END
> <ligand_id> (115)
1AX_4HX2_A_305
> <dft_energy> (115)
-385016.4047241969
$$$$
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
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-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
> <ligand_id> (116)
1B1_4B1C_A_1504
> <dft_energy> (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
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-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
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-4.1148 -3.1898 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3503 2.2943 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (117)
1B4_4I0R_A_701
> <dft_energy> (117)
-789429.0502901474
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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3.3811 4.1741 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5597 2.8878 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2923 4.4761 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4984 3.2105 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5920 3.0851 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5843 3.5551 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9866 2.5264 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3836 1.6705 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 5 1 0
8 7 2 0
9 8 1 0
9 6 1 0
10 3 1 0
11 7 1 0
12 11 1 0
13 11 2 0
14 12 1 0
15 14 1 0
16 14 1 0
17 10 1 0
18 17 2 0
19 18 1 0
20 19 1 0
20 10 2 0
21 14 1 0
22 19 1 0
23 22 1 0
24 23 1 0
25 24 1 0
25 20 1 0
26 2 1 0
27 8 1 0
28 9 1 0
29 12 1 0
30 15 1 0
31 15 1 0
32 15 1 0
33 16 1 0
34 16 1 0
35 16 1 0
36 18 1 0
37 21 1 0
38 21 1 0
39 21 1 0
40 22 1 0
41 22 1 0
42 23 1 0
43 23 1 0
44 24 1 0
45 24 1 0
46 25 1 0
47 25 1 0
M END
> <ligand_id> (118)
1B6_4I0T_A_701
> <dft_energy> (118)
-692599.8635633292
$$$$
RDKit 3D
55 58 0 0 0 0 0 0 0 0999 V2000
3.8458 -1.2637 -1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0724 -1.6946 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5633 2.6856 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1514 -0.2291 4.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1327 -0.4203 3.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1462 -1.6564 3.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 6 1 0
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9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 12 1 0
16 15 1 0
17 15 1 0
18 15 1 0
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20 19 2 0
20 3 1 0
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22 21 2 0
23 22 1 0
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25 24 1 0
25 21 1 0
26 25 1 0
27 22 1 0
27 2 1 0
28 27 2 0
29 27 2 0
30 1 1 0
31 1 1 0
32 1 1 0
33 4 1 0
34 5 1 0
35 7 1 0
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37 8 1 0
38 10 1 0
39 11 1 0
40 13 1 0
41 14 1 0
42 16 1 0
43 16 1 0
44 16 1 0
45 17 1 0
46 17 1 0
47 17 1 0
48 18 1 0
49 18 1 0
50 18 1 0
51 19 1 0
52 23 1 0
53 26 1 0
54 26 1 0
55 26 1 0
M END
> <ligand_id> (119)
1BR_4I4F_A_702
> <dft_energy> (119)
-1018156.1108077101
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
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2.1291 1.0696 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1437 2.0273 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3076 -2.1887 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2646 -0.0654 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
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10 9 1 0
11 9 1 0
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12 3 1 0
13 1 1 0
14 13 1 0
15 14 1 0
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17 16 1 0
17 13 2 0
18 15 1 0
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20 19 1 0
21 20 1 0
22 19 1 0
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23 16 1 0
24 2 1 0
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26 5 1 0
27 5 1 0
28 5 1 0
29 8 1 0
30 8 1 0
31 8 1 0
32 10 1 0
33 10 1 0
34 10 1 0
35 11 1 0
36 14 1 0
37 18 1 0
38 21 1 0
39 21 1 0
40 21 1 0
41 22 1 0
42 23 1 0
M END
> <ligand_id> (120)
1C6_4O4P_A_502
> <dft_energy> (120)
-861490.5784867661
$$$$
RDKit 3D
54 57 0 0 0 0 0 0 0 0999 V2000
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0.0327 1.4956 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2474 1.3494 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8448 -1.0174 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4758 -3.2374 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8084 -2.7526 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 -2.4205 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0982 -0.1297 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 -0.0748 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8813 -0.9003 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8197 0.8536 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0696 1.6318 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4452 0.5376 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8119 -0.1009 2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 2.2073 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1586 1.2957 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3028 1.3988 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
10 5 1 0
10 1 1 0
11 9 1 0
12 11 1 0
13 12 1 0
14 13 1 0
14 8 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 13 1 0
13 18 1 1
10 19 1 1
20 17 1 0
21 20 1 0
22 3 2 0
23 20 2 0
24 21 1 0
25 1 1 0
26 1 1 0
27 2 1 0
28 2 1 0
29 4 1 0
30 6 1 0
31 6 1 0
32 7 1 0
33 7 1 0
8 34 1 1
9 35 1 6
36 11 1 0
37 11 1 0
38 12 1 0
39 12 1 0
14 40 1 6
41 15 1 0
42 15 1 0
43 16 1 0
44 16 1 0
17 45 1 6
46 18 1 0
47 18 1 0
48 18 1 0
49 19 1 0
50 19 1 0
51 19 1 0
52 21 1 0
53 21 1 0
54 24 1 0
M END
> <ligand_id> (121)
1CA_2AA7_A_201
> <dft_energy> (121)
-655572.3807945643
$$$$
RDKit 3D
54 57 0 0 0 0 0 0 0 0999 V2000
-3.0689 -1.7017 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
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9 8 1 0
10 9 1 0
10 5 1 0
10 1 1 0
11 9 1 0
12 11 1 0
13 12 1 0
14 13 1 0
14 8 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 13 1 0
13 18 1 6
10 19 1 6
20 17 1 0
21 20 1 0
22 3 2 0
23 20 2 0
24 21 1 0
25 1 1 0
26 1 1 0
27 2 1 0
28 2 1 0
29 4 1 0
30 6 1 0
31 6 1 0
32 7 1 0
33 7 1 0
8 34 1 6
9 35 1 1
36 11 1 0
37 11 1 0
38 12 1 0
39 12 1 0
14 40 1 1
41 15 1 0
42 15 1 0
43 16 1 0
44 16 1 0
17 45 1 1
46 18 1 0
47 18 1 0
48 18 1 0
49 19 1 0
50 19 1 0
51 19 1 0
52 21 1 0
53 21 1 0
54 24 1 0
M END
> <ligand_id> (122)
1CA_2Q3Y_A_247
> <dft_energy> (122)
-655572.4787919961
$$$$
RDKit 3D
54 57 0 0 0 0 0 0 0 0999 V2000
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6.3030 -1.3985 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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6 5 1 0
7 6 1 0
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10 9 1 0
10 5 1 0
10 1 1 0
11 9 1 0
12 11 1 0
13 12 1 0
14 13 1 0
14 8 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 13 1 0
13 18 1 6
10 19 1 6
20 17 1 0
21 20 1 0
22 3 2 0
23 20 2 0
24 21 1 0
25 1 1 0
26 1 1 0
27 2 1 0
28 2 1 0
29 4 1 0
30 6 1 0
31 6 1 0
32 7 1 0
33 7 1 0
8 34 1 6
9 35 1 1
36 11 1 0
37 11 1 0
38 12 1 0
39 12 1 0
14 40 1 1
41 15 1 0
42 15 1 0
43 16 1 0
44 16 1 0
17 45 1 1
46 18 1 0
47 18 1 0
48 18 1 0
49 19 1 0
50 19 1 0
51 19 1 0
52 21 1 0
53 21 1 0
54 24 1 0
M END
> <ligand_id> (123)
1CA_3RY9_B_250
> <dft_energy> (123)
-655572.642201309
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
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12 4 1 0
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38 17 1 0
39 17 1 0
40 17 1 0
41 18 1 0
42 18 1 0
43 21 1 0
44 22 1 0
45 23 1 0
46 24 1 0
M END
> <ligand_id> (124)
1CH_4I11_A_504
> <dft_energy> (124)
-650167.9053754028
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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10 9 1 0
11 8 1 0
12 11 1 0
13 12 1 0
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15 14 1 0
16 15 1 0
16 12 1 0
17 11 1 0
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18 17 1 0
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19 7 1 0
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42 16 1 0
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44 21 1 0
45 22 1 0
46 23 1 0
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M END
> <ligand_id> (125)
1D1_4I5P_A_401
> <dft_energy> (125)
-658578.9925362958
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
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2.5751 3.7965 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7708 0.2873 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7559 -2.5099 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5812 -1.6597 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9859 -2.9206 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 -3.6661 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5260 0.8718 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7045 2.0377 -2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4719 1.3821 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0583 -0.4625 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 -3.1774 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 7 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
22 21 1 0
23 22 2 0
24 22 1 0
24 14 1 0
25 1 1 0
26 2 1 0
27 4 1 0
28 5 1 0
7 29 1 1
30 8 1 0
31 8 1 0
32 8 1 0
33 9 1 0
34 12 1 0
35 12 1 0
36 13 1 0
37 13 1 0
38 17 1 0
39 18 1 0
40 19 1 0
41 20 1 0
42 24 1 0
M END
> <ligand_id> (126)
1DC_4L6Z_A_601
> <dft_energy> (126)
-669567.0002536704
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
-0.6000 1.1196 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9391 1.3723 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7819 0.3479 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2804 -0.9316 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9403 -1.1873 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0921 -0.1631 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3816 -0.4367 -0.5200 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8092 -1.7053 -0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 0.6303 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8796 1.4425 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0595 1.9181 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3266 2.3721 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 0.5475 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 -1.7361 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5511 -2.1893 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5440 -0.4556 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7827 -1.7118 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 2.1815 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 7 1 0
10 9 3 0
11 1 1 0
12 2 1 0
13 3 1 0
14 4 1 0
15 5 1 0
7 16 1 6
17 8 1 0
18 10 1 0
M END
> <ligand_id> (127)
1DJ_4I7N_B_203
> <dft_energy> (127)
-265569.66444012977
$$$$
RDKit 3D
28 31 0 0 0 0 0 0 0 0999 V2000
-2.5223 0.8171 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8102 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 0.4289 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6314 -0.9465 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 -1.4603 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2780 -0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8520 -0.7451 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3029 0.5547 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 1.4792 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0315 -1.8795 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3348 -1.7403 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8978 -0.4569 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0792 0.6934 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2532 0.0203 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1871 1.3994 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8968 1.7996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4652 -0.7624 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5904 -0.3157 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9876 2.3948 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8732 0.7971 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4773 -1.6177 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1806 -2.5262 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2130 2.4786 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4833 -2.8594 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9747 -2.6084 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9995 2.0998 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5881 2.7575 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2916 -1.8565 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 2 0
9 8 1 0
9 1 1 0
10 7 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 8 1 0
14 12 1 0
15 14 2 0
16 15 1 0
16 13 1 0
17 14 1 0
18 17 2 0
19 2 1 0
20 3 1 0
21 4 1 0
22 5 1 0
23 9 1 0
24 10 1 0
25 11 1 0
26 15 1 0
27 16 1 0
28 17 1 0
M END
> <ligand_id> (128)
1DR_3JPV_A_313
> <dft_energy> (128)
-478730.8873315059
$$$$
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
> <ligand_id> (129)
1DT_4I6Q_A_1202
> <dft_energy> (129)
-669524.217197438
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
-0.6939 1.5390 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0525 1.3267 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5401 0.0229 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6659 -1.0594 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3050 -0.8464 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1971 0.4582 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5535 0.7430 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 -0.1294 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5087 -1.3333 -0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9384 0.5624 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0672 -0.1182 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 -0.1133 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9560 -0.2021 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3474 -1.3515 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6830 0.7714 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3083 2.5484 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7498 2.1503 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0698 -2.0601 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3790 -1.6779 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7738 1.7299 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9146 1.6446 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8228 -1.0436 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7677 0.5083 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7652 0.5168 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8206 -1.0354 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 8 2 0
10 8 1 0
11 10 1 0
12 11 1 0
12 10 1 0
13 3 1 0
14 13 2 0
15 13 1 0
16 1 1 0
17 2 1 0
18 4 1 0
19 5 1 0
20 7 1 0
21 10 1 0
22 11 1 0
23 11 1 0
24 12 1 0
25 12 1 0
M CHG 2 13 1 15 -1
M END
> <ligand_id> (130)
1EB_4LVD_A_603
> <dft_energy> (130)
-453474.9844428234
$$$$
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
> <ligand_id> (131)
1ED_4ICT_A_406
> <dft_energy> (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
> <ligand_id> (132)
1EO_4IJU_B_302
> <dft_energy> (132)
-721738.3761255369
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
5.6596 -1.6143 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6260 -0.7301 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4161 0.0576 -0.2234 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4241 1.3923 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3917 2.1187 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 1.9821 -0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0
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31 6 1 0
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33 10 1 0
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35 16 1 0
36 16 1 0
37 16 1 0
38 20 1 0
39 21 1 0
40 22 1 0
41 24 1 0
M END
> <ligand_id> (133)
1EU_3FV5_A_2
> <dft_energy> (133)
-679620.4280563239
$$$$
RDKit 3D
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11 4 1 0
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16 15 1 0
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20 19 1 0
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24 11 1 0
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38 15 1 0
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40 17 1 0
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42 17 1 0
43 19 1 0
44 20 1 0
45 21 1 0
46 22 1 0
47 23 1 0
48 24 1 0
49 24 1 0
50 24 1 0
M END
> <ligand_id> (134)
1F6_4INB_A_201
> <dft_energy> (134)
-943011.7780442477
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (135)
1G7_4IPW_A_406
> <dft_energy> (135)
-742506.7456318362
$$$$
RDKit 3D
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61 32 1 0
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M END
> <ligand_id> (136)
1GE_4ISH_H_301
> <dft_energy> (136)
-1044082.3985607496
$$$$
RDKit 3D
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-4.1192 -3.6328 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4766 -4.6808 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6682 1.1087 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4560 -2.6014 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7592 3.7381 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5011 2.7849 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4190 3.0360 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4427 0.4339 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8832 2.0192 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1299 0.9968 -2.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3489 -1.0963 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3609 -2.4385 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0909 -1.1208 2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 5 1 0
11 4 1 0
12 2 1 0
13 12 1 0
14 13 2 0
14 3 1 0
15 13 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 14 1 0
19 18 1 0
20 17 1 0
21 20 2 0
22 21 1 0
22 19 2 0
23 22 1 0
24 23 1 0
25 21 1 0
26 25 2 0
27 26 1 0
28 26 1 0
29 28 1 0
30 25 1 0
30 29 2 0
31 30 1 0
4 32 1 6
33 7 1 0
34 8 1 0
35 9 1 0
36 10 1 0
37 11 1 0
38 11 1 0
39 11 1 0
40 12 1 0
41 15 1 0
42 19 1 0
43 20 1 0
44 24 1 0
45 24 1 0
46 24 1 0
47 27 1 0
48 27 1 0
49 27 1 0
50 31 1 0
51 31 1 0
52 31 1 0
M END
> <ligand_id> (137)
1GH_3ZYU_B_1171
> <dft_energy> (137)
-871924.3152249389
$$$$
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
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-3.0437 0.7005 0.4437 N 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
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0.0432 3.3310 -0.3732 N 0 0 0 0 0 0 0 0 0 0 0 0
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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
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1.3668 -0.5441 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-4.4054 -0.7314 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (138)
1GH_4ALG_A_1146
> <dft_energy> (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
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-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
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-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
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-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
> <ligand_id> (139)
1GH_4PKL_A_201
> <dft_energy> (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
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0.3633 0.7362 0.8492 N 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (140)
1GJ_4IVW_A_601
> <dft_energy> (140)
-859497.9757728556
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
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-4.1268 -1.0592 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8608 1.7464 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 2.7247 -0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3002 0.5886 -0.9973 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.9696 -0.3782 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3466 -1.6611 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9210 -2.5413 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4804 -4.3471 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8871 -3.3853 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 -0.9379 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9647 3.5631 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 3.7449 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5458 -0.1467 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6846 -0.2072 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1776 1.3555 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7709 -0.0114 -2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1392 0.5631 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8626 -1.8899 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9898 -3.6086 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 2 1 0
8 7 1 0
9 8 2 0
10 8 1 0
11 10 2 0
12 11 1 0
13 12 1 0
14 13 2 0
14 10 1 0
15 13 1 0
16 15 2 0
17 15 1 0
18 17 1 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
23 22 1 0
23 19 1 0
24 1 1 0
25 1 1 0
26 1 1 0
27 3 1 0
28 4 1 0
29 5 1 0
30 6 1 0
31 11 1 0
32 12 1 0
33 14 1 0
34 17 1 0
35 18 1 0
36 18 1 0
37 20 1 0
38 21 1 0
39 22 1 0
M END
> <ligand_id> (141)
1GK_3MPT_A_361
> <dft_energy> (141)
-647243.4458591408
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
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-3.6349 1.0683 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (142)
1GV_4IWC_A_601
> <dft_energy> (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
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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
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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
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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
> <ligand_id> (143)
1H2_4J0R_A_205
> <dft_energy> (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
> <ligand_id> (144)
1H3_4J0S_A_205
> <dft_energy> (144)
-613216.600883951
$$$$
RDKit 3D
36 36 0 0 0 0 0 0 0 0999 V2000
2.5292 1.8872 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0111 1.7946 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2701 1.1483 1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4399 -0.5684 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5973 1.1801 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6573 -1.8218 0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7006 -1.1300 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7743 -1.0214 -1.1382 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0542 -0.4469 -0.5635 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2141 0.1772 -1.8612 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 0.5605 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7547 2.4677 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9239 2.4377 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7775 1.2296 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6196 2.8054 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 1.8626 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7963 0.2705 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1581 2.0833 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 -1.2284 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 -0.5318 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4012 0.7476 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 -2.0307 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0527 0.0554 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3524 0.7999 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5825 1.3931 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0250 -1.8179 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7843 -0.2120 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7137 0.7580 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3837 1.0192 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3395 -0.8967 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
7 6 1 0
8 7 2 0
9 7 1 0
10 9 1 0
11 9 1 0
11 1 1 0
12 4 1 0
12 3 1 0
13 4 2 0
14 4 1 0
15 14 1 0
15 5 1 0
16 5 2 0
17 16 1 0
17 14 1 0
18 1 1 0
19 1 1 0
20 2 1 0
21 2 1 0
22 3 1 0
23 3 1 0
24 5 1 0
9 25 1 1
26 10 1 0
27 10 1 0
28 6 1 0
29 11 1 0
30 11 1 0
31 12 1 0
14 32 1 6
33 15 1 0
34 15 1 0
35 16 1 0
36 17 1 0
M END
> <ligand_id> (145)
1J1_4J4H_A_902
> <dft_energy> (145)
-515263.4985534592
$$$$
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
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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
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-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
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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
> <ligand_id> (146)
1J5_4IVA_A_1201
> <dft_energy> (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
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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
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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
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-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
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-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
> <ligand_id> (147)
1J5_4IVB_B_1201
> <dft_energy> (147)
-633132.9626638315
$$$$
RDKit 3D
33 36 0 0 0 0 0 0 0 0999 V2000
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-1.2377 -1.0864 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2280 2.2263 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8420 -0.5054 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3050 -4.7525 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7927 -2.5388 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9847 -0.1616 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7467 3.8520 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 0.1816 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
5 2 1 0
6 3 2 0
7 4 2 0
8 4 1 0
10 6 1 0
10 5 2 0
11 9 2 0
11 7 1 0
13 12 1 0
13 10 1 0
14 12 2 0
15 14 1 0
16 12 1 0
16 11 1 0
17 9 1 0
17 8 2 0
18 13 2 0
19 18 1 0
19 14 1 0
20 16 1 0
20 15 1 0
21 15 2 0
22 1 1 0
23 2 1 0
24 3 1 0
25 4 1 0
26 5 1 0
27 6 1 0
28 7 1 0
29 8 1 0
30 9 1 0
16 31 1 6
32 19 1 0
33 20 1 0
M END
> <ligand_id> (148)
1JR_4J93_A_202
> <dft_energy> (148)
-572160.1952517355
$$$$
RDKit 3D
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3.9381 -2.4415 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 -1.2695 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 2 2 0
5 4 1 0
6 5 2 0
6 3 1 0
7 6 1 0
8 7 2 0
9 8 1 0
9 5 1 0
10 9 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 11 1 0
17 2 1 0
18 17 1 0
19 18 1 0
20 19 1 0
20 1 1 0
21 14 1 0
22 21 1 0
23 13 1 0
24 3 1 0
25 4 1 0
26 8 1 0
27 10 1 0
28 10 1 0
29 12 1 0
30 15 1 0
31 16 1 0
32 17 1 0
33 17 1 0
34 18 1 0
35 18 1 0
36 19 1 0
37 19 1 0
38 20 1 0
39 20 1 0
40 22 1 0
41 22 1 0
42 22 1 0
43 23 1 0
44 23 1 0
45 23 1 0
M END
> <ligand_id> (149)
1JT_4J3F_F_301
> <dft_energy> (149)
-602903.4936976716
$$$$
RDKit 3D
49 51 0 0 0 0 0 0 0 0999 V2000
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-2.4789 -2.6187 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
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5 4 1 0
8 7 1 0
8 5 1 0
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12 9 1 0
12 6 1 0
13 11 2 0
13 6 1 0
15 12 2 0
16 13 1 0
17 16 2 0
18 17 1 0
19 18 1 0
20 18 2 0
20 10 1 0
21 10 1 0
22 21 1 0
22 14 1 0
23 20 1 0
24 23 1 0
25 23 2 0
25 16 1 0
26 11 1 0
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27 26 2 0
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28 2 1 0
29 2 1 0
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31 4 1 0
32 6 1 0
33 7 1 0
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35 7 1 0
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37 17 1 0
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40 19 1 0
41 21 1 0
42 21 1 0
43 22 1 0
44 22 1 0
45 24 1 0
46 24 1 0
47 24 1 0
48 25 1 0
49 27 1 0
M END
> <ligand_id> (150)
1K0_4MR6_A_505
> <dft_energy> (150)
-791841.9348061165
$$$$
RDKit 3D
39 42 0 0 0 0 0 0 0 0999 V2000
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12 10 1 0
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18 2 1 0
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20 2 1 0
20 1 1 0
21 20 1 0
21 1 1 0
22 1 1 0
23 1 1 0
24 2 1 0
25 3 1 0
26 8 1 0
10 27 1 6
28 12 1 0
29 13 1 0
30 13 1 0
31 14 1 0
15 32 1 6
33 16 1 0
34 16 1 0
35 17 1 0
36 17 1 0
37 20 1 0
38 21 1 0
39 21 1 0
M END
> <ligand_id> (151)
1KX_3VRI_A_301
> <dft_energy> (151)
-595328.9245584114
$$$$
RDKit 3D
59 62 0 0 0 0 0 0 0 0999 V2000
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12 11 2 0
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14 1 1 0
15 14 1 0
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22 13 2 0
23 22 1 0
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24 3 1 0
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27 5 1 0
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28 6 1 0
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33 2 1 0
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39 4 1 0
40 4 1 0
41 5 1 0
42 6 1 0
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50 16 1 0
51 16 1 0
52 17 1 0
53 18 1 0
54 19 1 0
55 19 1 0
56 26 1 0
57 30 1 0
58 30 1 0
59 30 1 0
M END
> <ligand_id> (152)
1L6_4JIB_C_1003
> <dft_energy> (152)
-861713.8142443412
$$$$
RDKit 3D
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14 8 1 0
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16 15 1 0
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18 17 1 0
19 18 1 0
19 2 1 0
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20 1 1 0
21 20 2 0
22 3 1 0
22 1 1 0
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23 3 1 0
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30 1 1 0
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36 6 1 0
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39 11 1 0
40 11 1 0
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48 19 1 0
49 22 1 0
50 22 1 0
51 23 1 0
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M END
> <ligand_id> (153)
1LF_4JNC_A_601
> <dft_energy> (153)
-904980.1081903868
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
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47 26 1 0
48 26 1 0
M END
> <ligand_id> (154)
1LS_4JR5_A_601
> <dft_energy> (154)
-1170849.7092310514
$$$$
RDKit 3D
52 54 0 0 0 0 0 0 0 0999 V2000
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25 44 1 6
45 27 1 0
46 27 1 0
47 28 1 0
48 28 1 0
49 29 1 0
50 29 1 0
51 30 1 0
52 30 1 0
M END
> <ligand_id> (155)
1LT_4JPS_A_1102
> <dft_energy> (155)
-1167386.696343509
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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44 24 1 0
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46 25 1 0
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M END
> <ligand_id> (156)
1M6_4JPC_A_502
> <dft_energy> (156)
-742093.6074197189
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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4.0207 -1.9924 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6417 0.6785 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8595 -0.8255 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2247 -2.4733 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 4 1 0
8 7 1 0
9 8 1 0
10 9 1 6
10 5 1 0
11 1 1 0
12 10 1 0
13 12 1 0
14 13 1 0
15 14 2 0
15 10 1 0
16 12 2 0
17 13 1 0
18 14 1 0
19 11 2 0
20 19 1 0
21 20 2 0
22 21 1 0
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23 11 1 0
24 8 1 0
25 8 1 0
26 2 1 0
27 3 1 0
28 6 1 0
29 7 1 0
30 7 1 0
31 9 1 0
32 9 1 0
33 17 1 0
34 17 1 0
35 17 1 0
36 18 1 0
37 18 1 0
38 19 1 0
39 21 1 0
40 23 1 0
41 24 1 0
42 24 1 0
43 24 1 0
44 25 1 0
45 25 1 0
46 25 1 0
M END
> <ligand_id> (157)
1M7_4JPE_A_502
> <dft_energy> (157)
-681763.619589264
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
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1.6355 2.0689 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3842 -1.4694 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.8049 -0.6306 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
9 8 2 0
10 9 1 0
10 7 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 11 1 0
17 12 1 0
17 8 1 0
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20 14 1 0
21 20 1 0
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23 22 1 0
24 23 2 0
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27 26 1 0
27 19 1 0
28 3 1 0
29 27 1 0
30 27 1 0
31 1 1 0
32 2 1 0
33 4 1 0
34 5 1 0
35 7 1 0
36 7 1 0
37 9 1 0
38 13 1 0
39 15 1 0
40 16 1 0
41 23 1 0
42 24 1 0
43 25 1 0
M END
> <ligand_id> (158)
1MB_4JJU_A_3002
> <dft_energy> (158)
-1018132.8012195249
$$$$
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
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1.7913 2.4715 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4983 -2.4091 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 10 2 0
12 1 1 0
13 2 1 0
14 3 1 0
15 7 1 0
16 9 1 0
17 10 1 0
M END
> <ligand_id> (159)
1MJ_4JN0_A_302
> <dft_energy> (159)
-309691.20227260987
$$$$
RDKit 3D
45 47 0 0 0 0 0 0 0 0999 V2000
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39 18 1 0
40 18 1 0
41 24 1 0
42 24 1 0
43 25 1 0
44 27 1 0
45 27 1 0
M END
> <ligand_id> (160)
1NM_4JLJ_A_301
> <dft_energy> (160)
-1242489.2487846138
$$$$
RDKit 3D
51 53 0 0 0 0 0 0 0 0999 V2000
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46 20 1 0
47 26 1 0
48 26 1 0
49 27 1 0
50 29 1 0
51 29 1 0
M END
> <ligand_id> (161)
1NN_4JLM_A_301
> <dft_energy> (161)
-1291864.8345164775
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
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42 19 1 0
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44 25 1 0
45 25 1 0
46 26 1 0
47 28 1 0
48 28 1 0
M END
> <ligand_id> (162)
1NO_4JLK_B_402
> <dft_energy> (162)
-1267179.7685422746
$$$$
RDKit 3D
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M CHG 2 23 1 26 -1
M END
> <ligand_id> (163)
1NR_4JT8_A_402
> <dft_energy> (163)
-981189.8666938749
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
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45 23 1 0
46 23 1 0
M END
> <ligand_id> (164)
1NS_4JT9_A_402
> <dft_energy> (164)
-1180321.4833938929
$$$$
RDKit 3D
44 47 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 19 -1 23 1
M END
> <ligand_id> (165)
1OA_4K0Y_A_401
> <dft_energy> (165)
-766577.1562849813
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
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41 22 1 0
42 24 1 0
43 25 1 0
M END
> <ligand_id> (166)
1OB_4K18_A_402
> <dft_energy> (166)
-836876.9397780641
$$$$
RDKit 3D
52 54 0 0 0 0 0 0 0 0999 V2000
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2.4585 -0.6797 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5027 0.4343 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8073 2.5847 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2901 1.0274 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7746 2.5275 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1452 4.0092 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3822 2.8243 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7779 3.5611 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 2.3484 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3926 1.2229 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
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7 2 1 0
8 5 1 0
9 8 1 0
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11 10 1 0
12 11 2 0
13 12 1 0
14 13 1 0
15 13 1 0
16 12 1 0
17 16 2 0
17 9 1 0
18 8 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 1 0
24 22 1 0
25 21 1 0
26 25 2 0
26 18 1 0
27 1 1 0
28 3 1 0
29 4 1 0
30 6 1 0
31 7 1 0
32 8 1 0
33 10 1 0
34 11 1 0
35 14 1 0
36 14 1 0
37 14 1 0
38 15 1 0
39 15 1 0
40 15 1 0
41 16 1 0
42 17 1 0
43 19 1 0
44 20 1 0
45 23 1 0
46 23 1 0
47 23 1 0
48 24 1 0
49 24 1 0
50 24 1 0
51 25 1 0
52 26 1 0
M END
> <ligand_id> (167)
1OM_4K3H_D_201
> <dft_energy> (167)
-676182.9020625517
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
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0.3845 -2.4243 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5046 -1.0968 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8686 1.2996 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5524 2.9833 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1585 -1.7695 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8311 -0.0837 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 2 1 0
6 5 2 0
7 5 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 6 1 0
11 10 1 0
12 11 1 0
13 12 3 0
14 11 1 0
15 14 2 0
16 15 1 0
17 14 1 0
18 17 2 0
19 18 1 0
19 16 2 0
20 19 1 0
21 7 1 0
22 8 1 0
23 9 1 0
11 24 1 1
25 15 1 0
26 16 1 0
27 17 1 0
28 18 1 0
M END
> <ligand_id> (168)
1OQ_4K2G_B_810
> <dft_energy> (168)
-657558.2684791508
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
4.4971 -1.2480 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1039 1.3828 0.9463 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3871 2.6273 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6548 3.1996 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6524 2.4147 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3345 2.5491 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3973 -0.4371 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5727 3.2075 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4477 1.4966 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1193 3.5087 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7533 1.1632 -2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
16 11 1 0
17 16 1 0
18 17 2 0
18 10 1 0
19 18 1 0
20 2 1 0
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22 21 1 0
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25 23 1 0
26 25 2 0
26 20 1 0
27 1 1 0
28 1 1 0
29 1 1 0
2 30 1 1
31 3 1 0
32 6 1 0
33 9 1 0
34 13 1 0
35 14 1 0
36 15 1 0
37 19 1 0
38 19 1 0
39 21 1 0
40 22 1 0
41 25 1 0
42 26 1 0
M END
> <ligand_id> (169)
1P6_3IOK_A_1201
> <dft_energy> (169)
-740143.6679509804
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
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2.7279 1.0685 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3323 -0.6889 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2507 -2.5565 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 3 1 0
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17 5 1 0
18 6 1 0
19 7 1 0
20 7 1 0
21 8 1 0
22 8 1 0
23 9 1 0
24 9 1 0
M CHG 2 1 1 13 -1
M END
> <ligand_id> (170)
1PS_2GA4_D_705
> <dft_energy> (170)
-621545.6600613693
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
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2.8041 2.1064 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8151 0.6811 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5567 -1.7081 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6409 2.3999 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2659 0.7467 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3687 2.0392 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6320 1.3178 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 1 1 0
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6 5 1 0
6 3 2 0
7 1 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 2 0
13 10 1 0
14 2 1 0
15 3 1 0
16 4 1 0
17 5 1 0
18 6 1 0
19 7 1 0
20 7 1 0
21 8 1 0
22 8 1 0
23 9 1 0
24 9 1 0
M CHG 2 1 1 13 -1
M END
> <ligand_id> (171)
1PS_2RFQ_D_392
> <dft_energy> (171)
-621544.4474263303
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
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2.2514 2.5572 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3692 -2.0391 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 10 2 0
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14 2 1 0
15 3 1 0
16 4 1 0
17 5 1 0
18 6 1 0
19 7 1 0
20 7 1 0
21 8 1 0
22 8 1 0
23 9 1 0
24 9 1 0
M CHG 2 1 1 13 -1
M END
> <ligand_id> (172)
1PS_4AP9_C_202
> <dft_energy> (172)
-621562.1762104876
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
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2.6311 -1.3163 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3692 -2.0393 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 4 1 0
17 5 1 0
18 6 1 0
19 7 1 0
20 7 1 0
21 8 1 0
22 8 1 0
23 9 1 0
24 9 1 0
M CHG 2 1 1 13 -1
M END
> <ligand_id> (173)
1PS_4M1U_D_101
> <dft_energy> (173)
-621545.7117231962
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
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1.9973 1.3264 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3782 2.4999 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6311 1.3164 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3693 2.0392 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 2 1 1 13 -1
M END
> <ligand_id> (174)
1PS_4XR4_B_506
> <dft_energy> (174)
-621560.6939152183
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 1 1 13 -1
M END
> <ligand_id> (175)
1PS_5E5U_A_401
> <dft_energy> (175)
-621544.6033553329
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 1 1 13 -1
M END
> <ligand_id> (176)
1PS_6JL2_A_502
> <dft_energy> (176)
-621544.5825195125
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
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15 5 1 0
16 7 1 0
17 8 1 0
18 9 1 0
19 10 1 0
20 11 1 0
M END
> <ligand_id> (177)
1Q8_4K93_B_401
> <dft_energy> (177)
-323698.2859010988
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
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33 18 1 0
34 18 1 0
35 18 1 0
M END
> <ligand_id> (178)
1Q9_4KAJ_A_301
> <dft_energy> (178)
-512682.24755266693
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (179)
1Q9_4KYV_B_401
> <dft_energy> (179)
-512682.3701383407
$$$$
RDKit 3D
57 60 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (180)
1QK_4KCX_B_201
> <dft_energy> (180)
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$$$$
RDKit 3D
57 60 0 0 0 0 0 0 0 0999 V2000
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-3.8369 -3.0678 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8045 -0.8796 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0100 -1.6856 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 -1.7965 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6344 0.7775 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3324 -0.1836 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6991 2.8149 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4145 4.5498 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4834 -5.0739 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6948 -4.1088 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9477 -4.2011 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 -3.6219 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1304 -1.8500 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2905 -3.5930 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8881 -0.4768 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 1 0
16 12 2 0
17 16 1 0
18 17 2 0
18 1 1 0
19 15 1 0
19 2 1 0
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20 4 2 0
20 3 1 0
21 5 2 0
21 4 1 0
22 5 1 0
23 22 2 0
23 20 1 0
24 22 1 0
25 18 1 0
25 8 1 0
25 6 1 0
26 7 1 0
26 6 1 0
27 8 1 0
27 7 1 0
28 9 1 0
28 8 1 0
29 9 1 0
30 1 1 0
31 2 1 0
32 3 1 0
33 3 1 0
34 4 1 0
35 5 1 0
36 6 1 0
37 6 1 0
38 7 1 0
39 7 1 0
8 40 1 6
41 9 1 0
42 9 1 0
43 10 1 0
44 10 1 0
45 10 1 0
46 11 1 0
47 11 1 0
48 13 1 0
49 21 1 0
50 23 1 0
51 26 1 0
52 26 1 0
53 27 1 0
54 27 1 0
55 28 1 0
56 28 1 0
57 29 1 0
M CHG 2 22 1 24 -1
M END
> <ligand_id> (181)
1QK_4O70_A_201
> <dft_energy> (181)
-813805.1393824458
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
-1.6347 1.4851 -0.2786 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5027 0.2824 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5272 -0.5865 -0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8342 -0.0281 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3842 0.3573 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2258 -0.4036 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 -1.7786 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3364 -2.0260 0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9380 -0.8400 0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0408 0.2026 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2687 -0.6378 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 0.6368 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8658 1.7306 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5179 1.5187 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 -0.8088 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7958 0.8515 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4031 0.7189 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 -0.5036 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7735 1.1447 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6623 -2.5847 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8812 -1.5219 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8117 0.8063 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2638 2.7330 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 2.3194 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 4 1 0
6 2 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 1 0
10 6 2 0
11 9 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 10 1 0
15 4 1 0
16 4 1 0
17 5 1 0
18 5 1 0
19 5 1 0
20 7 1 0
21 11 1 0
22 12 1 0
23 13 1 0
24 14 1 0
M END
> <ligand_id> (182)
1QP_4KFB_A_601
> <dft_energy> (182)
-406300.24006092583
$$$$
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
> <ligand_id> (183)
1QS_4KFO_B_601
> <dft_energy> (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
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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
> <ligand_id> (184)
1S5_4BKU_A_1260
> <dft_energy> (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
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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
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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
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-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
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-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
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-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
> <ligand_id> (185)
1S5_4OXK_C_301
> <dft_energy> (185)
-627705.0407463533
$$$$
RDKit 3D
37 38 0 0 0 0 0 0 0 0999 V2000
-3.1676 1.0317 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0822 -0.9894 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 4 1 0
7 3 2 0
7 2 1 0
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10 9 1 0
11 1 2 0
12 11 1 0
13 12 2 0
14 13 1 0
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32 15 1 0
33 16 1 0
34 17 1 0
35 18 1 0
36 20 1 0
37 21 1 0
M END
> <ligand_id> (186)
1SB_3OVV_A_2001
> <dft_energy> (186)
-599360.7634089029
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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32 19 1 0
33 20 1 0
M END
> <ligand_id> (187)
1TM_4KTF_A_406
> <dft_energy> (187)
-561468.8191656148
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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31 17 1 0
32 17 1 0
33 17 1 0
34 18 1 0
35 19 1 0
M END
> <ligand_id> (188)
1UA_4L19_B_309
> <dft_energy> (188)
-730913.0670894888
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (189)
1UT_4L0B_A_1204
> <dft_energy> (189)
-541310.4090574565
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
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34 17 1 0
35 18 1 0
36 22 1 0
M END
> <ligand_id> (190)
1UW_4L0I_B_1201
> <dft_energy> (190)
-624969.7576425207
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (191)
1UZ_4L0S_A_1201
> <dft_energy> (191)
-515116.23966588103
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (192)
1V4_4L2G_A_1205
> <dft_energy> (192)
-519501.2688628444
$$$$
RDKit 3D
60 65 0 0 0 0 0 0 0 0999 V2000
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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
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-0.2170 -0.0395 2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0825 -2.6023 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (193)
1V5_4L7F_A_401
> <dft_energy> (193)
-961076.4389382505
$$$$
RDKit 3D
30 33 0 0 0 0 0 0 0 0999 V2000
-1.7200 0.6760 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4094 -0.5513 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8344 2.0875 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1987 2.2758 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0584 1.1949 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1654 -0.2899 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6021 -1.6438 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2894 -2.6395 0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2653 -2.5665 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 2.9133 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6019 3.2711 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1253 1.3556 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1820 -0.9340 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6745 -2.6249 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
6 2 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 1 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 17 1 0
19 18 2 0
20 18 1 0
20 10 2 0
21 1 1 0
22 4 1 0
23 4 1 0
24 7 1 0
25 8 1 0
26 13 1 0
27 14 1 0
28 15 1 0
29 16 1 0
30 20 1 0
M END
> <ligand_id> (194)
1V8_4L2K_A_1201
> <dft_energy> (194)
-575576.1170515848
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
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-0.6144 -0.3253 1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3809 -2.0818 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3213 0.0732 -0.5081 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.1934 2.0256 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2771 0.1713 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2757 -0.9293 -2.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3399 -1.8015 -2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3720 0.3664 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3583 1.4990 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2144 1.7913 1.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.4941 -1.4687 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9481 0.3343 3.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1054 -0.7935 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2570 -2.2926 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2713 -0.3457 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 3.0740 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 7 1 0
11 10 1 0
12 11 2 0
13 11 1 0
14 13 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 17 1 0
23 22 1 0
24 23 2 0
25 23 1 0
25 15 1 0
26 1 1 0
27 2 1 0
28 3 1 0
29 4 1 0
30 5 1 0
7 31 1 1
32 8 1 0
33 8 1 0
34 9 1 0
35 9 1 0
36 9 1 0
37 10 1 0
38 13 1 0
39 13 1 0
40 14 1 0
41 14 1 0
42 18 1 0
43 19 1 0
44 20 1 0
45 21 1 0
46 25 1 0
M END
> <ligand_id> (195)
1V9_4L70_A_601
> <dft_energy> (195)
-684180.2900474025
$$$$
RDKit 3D
47 49 0 0 0 0 0 0 0 0999 V2000
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2.6837 -1.1997 0.4928 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.1317 0.0716 0.9427 N 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 8 1 0
12 11 1 0
13 12 2 0
14 12 1 0
15 14 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 18 1 0
24 23 1 0
25 24 2 0
26 24 1 0
26 16 1 0
27 1 1 0
28 2 1 0
29 3 1 0
30 4 1 0
31 5 1 0
32 7 1 0
33 7 1 0
8 34 1 1
35 9 1 0
36 9 1 0
37 10 1 0
38 11 1 0
39 14 1 0
40 14 1 0
41 15 1 0
42 15 1 0
43 19 1 0
44 20 1 0
45 21 1 0
46 22 1 0
47 26 1 0
M END
> <ligand_id> (196)
1VA_4L7L_A_601
> <dft_energy> (196)
-731413.5796935299
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
-0.1766 0.5021 1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9649 -0.2355 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2233 -2.0437 0.7086 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 1.7762 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9666 2.5142 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2051 1.8726 1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9905 2.2421 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 3.5824 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2378 -0.8085 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 4 2 0
6 4 2 0
7 4 1 0
8 3 2 0
9 8 1 0
10 9 2 0
10 1 1 0
11 10 1 0
12 11 1 0
13 11 1 0
14 13 1 0
15 14 2 0
16 14 1 0
17 16 1 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
25 20 1 0
26 25 1 0
27 26 2 0
28 26 1 0
28 18 1 0
29 1 1 0
30 2 1 0
31 7 1 0
32 7 1 0
33 8 1 0
34 9 1 0
11 35 1 6
36 12 1 0
37 12 1 0
38 12 1 0
39 13 1 0
40 16 1 0
41 16 1 0
42 17 1 0
43 17 1 0
44 21 1 0
45 22 1 0
46 23 1 0
47 24 1 0
48 28 1 0
M END
> <ligand_id> (197)
1VB_4L7N_A_601
> <dft_energy> (197)
-1038628.0833022629
$$$$
RDKit 3D
50 53 0 0 0 0 0 0 0 0999 V2000
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4.8870 -0.1649 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (198)
1VD_4L7O_A_601
> <dft_energy> (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
> <ligand_id> (199)
1VJ_4OYB_A_502
> <dft_energy> (199)
-655263.4549657978
$$$$
RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
-2.6047 -0.3430 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2229 0.1100 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0701 -0.8012 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 1.0873 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9290 1.4976 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 0.5734 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6589 -0.7752 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3442 -1.1931 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0172 -1.6060 -0.1365 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3702 0.7263 0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5298 1.7855 0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 1.4160 0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2909 -2.0062 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3036 -0.2674 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 1.8080 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1610 2.5470 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9824 0.9035 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4552 -1.4974 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0935 -2.2388 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9950 -1.8200 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3078 -2.3224 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 1 1 0
10 1 2 0
11 10 1 0
12 11 1 0
12 2 2 0
13 3 2 0
14 8 2 0
14 4 1 0
14 3 1 0
15 4 1 0
16 5 1 0
17 6 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 9 1 0
M END
> <ligand_id> (200)
1VK_4OYI_A_501
> <dft_energy> (200)
-415573.32435188023
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
1.4019 1.2457 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0155 1.2557 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5426 -0.0425 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9263 -0.2746 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7248 0.8600 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2616 2.1012 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 2.3226 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5510 3.6100 -0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3429 -1.6869 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5057 -2.5777 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 -1.9549 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6708 -1.2560 -0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9149 -0.0158 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3570 -0.3183 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2018 0.5562 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6714 -1.6349 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0318 2.1172 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8055 0.7976 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2531 4.3252 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 3.8485 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9584 -2.9178 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3643 -1.2342 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6423 -1.8974 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9683 -2.3521 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 2 1 0
8 7 1 0
9 4 1 0
10 9 2 0
11 9 1 0
12 3 2 0
13 12 1 0
13 1 1 0
14 13 2 0
15 14 1 0
16 14 1 0
17 1 1 0
18 5 1 0
19 8 1 0
20 8 1 0
21 11 1 0
22 11 1 0
23 16 1 0
24 16 1 0
M CHG 2 12 1 15 -1
M END
> <ligand_id> (201)
1X8_4LH7_A_401
> <dft_energy> (201)
-700335.911542804
$$$$
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
> <ligand_id> (202)
1X9_4LS7_A_504
> <dft_energy> (202)
-469612.7611392766
$$$$
RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
1.4646 1.0370 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8466 1.0538 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5593 0.0201 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8792 -1.0322 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4971 -1.0531 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 -0.0179 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6857 -0.0222 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 -1.1086 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2811 -2.5391 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8315 -0.6934 -0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 0.6589 0.1056 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5283 1.0614 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 2.3954 0.3269 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9124 1.8312 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 1.8753 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6391 0.0339 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4293 -1.8406 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9758 -1.8670 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3971 -2.6291 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0928 -3.0511 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1304 -3.0150 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0685 2.9265 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3955 2.6206 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 8 2 0
11 10 1 0
12 11 1 0
12 7 2 0
13 12 1 0
14 1 1 0
15 2 1 0
16 3 1 0
17 4 1 0
18 5 1 0
19 9 1 0
20 9 1 0
21 9 1 0
22 13 1 0
23 13 1 0
M END
> <ligand_id> (203)
1XA_4LR6_A_203
> <dft_energy> (203)
-359047.45721629227
$$$$
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
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32 5 1 0
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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
> <ligand_id> (204)
1XO_4LI6_B_1403
> <dft_energy> (204)
-1005862.4638055937
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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-3.0248 -2.3102 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 -0.5626 -2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0599 -5.2103 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 2 0
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9 8 1 0
10 9 2 0
11 7 1 0
12 9 1 0
13 4 2 0
16 3 1 0
16 2 1 0
17 3 2 0
18 3 1 0
19 18 1 0
20 19 1 0
21 20 2 0
21 14 1 0
21 5 1 0
22 19 2 0
22 6 1 0
23 11 2 0
23 10 1 0
24 12 2 0
24 4 1 0
25 13 1 0
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26 12 1 0
27 14 2 0
28 27 1 0
28 15 1 0
29 28 2 0
30 29 1 0
30 14 1 0
31 15 1 0
32 15 1 0
33 15 1 0
34 1 1 0
35 1 1 0
36 1 1 0
37 2 1 0
38 2 1 0
39 6 1 0
40 8 1 0
41 10 1 0
42 11 1 0
43 16 1 0
44 18 1 0
45 20 1 0
46 23 1 0
47 29 1 0
M CHG 2 23 1 25 -1
M END
> <ligand_id> (205)
1YP_4LPB_A_301
> <dft_energy> (205)
-1280301.6293240346
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
2.0660 2.1428 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2679 0.7159 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3280 -1.0795 -0.2375 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.1888 2.2537 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9464 2.5045 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
5 4 2 0
5 2 1 0
6 5 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 6 1 0
11 3 1 0
11 2 2 0
12 7 1 0
12 6 2 0
13 8 1 0
14 1 1 0
15 1 1 0
16 1 1 0
17 3 1 0
18 4 1 0
19 7 1 0
20 9 1 0
21 10 1 0
22 12 1 0
M END
> <ligand_id> (206)
1Z6_4OZ2_A_501
> <dft_energy> (206)
-374138.3775832306
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
-2.7657 2.7156 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7701 -1.0931 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3120 -2.1919 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3250 1.3662 0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4073 -2.9807 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9276 -3.0784 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7460 1.1784 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5448 -0.7806 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8230 -1.0302 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3266 -1.9621 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0
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6 5 1 0
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8 7 1 0
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10 3 2 0
10 2 1 0
11 7 1 0
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12 11 2 0
13 7 2 0
14 13 1 0
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15 8 2 0
16 8 1 0
17 1 1 0
18 1 1 0
19 1 1 0
20 3 1 0
21 4 1 0
22 6 1 0
23 10 1 0
24 16 1 0
25 16 1 0
M END
> <ligand_id> (207)
1ZC_4OYM_A_501
> <dft_energy> (207)
-487485.63203487534
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
-2.6518 -0.7056 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7034 1.8645 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0742 1.7315 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8808 -0.6368 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 -0.5275 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2268 2.8263 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 2.6072 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7423 0.3886 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3073 -1.6222 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4611 -2.2235 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 1 1 0
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9 8 1 0
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12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
16 15 1 0
17 16 2 0
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18 8 2 0
19 1 1 0
20 3 1 0
21 4 1 0
22 5 1 0
23 6 1 0
24 11 1 0
25 12 1 0
26 13 1 0
27 14 1 0
28 18 1 0
M END
> <ligand_id> (208)
20B_4HLG_A_1203
> <dft_energy> (208)
-504426.7928835538
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
0.4832 1.5505 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9297 1.6980 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 2.7738 -0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.9684 -2.0254 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 -2.0004 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9228 -0.7793 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5656 -0.8123 0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5778 0.1497 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5742 1.2964 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7761 -0.8765 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 -2.9707 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0104 -2.9061 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 2 1 0
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11 1 2 0
12 11 1 0
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16 15 1 0
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18 12 1 0
19 1 1 0
20 5 1 0
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22 7 1 0
23 8 1 0
24 13 1 0
25 14 1 0
26 17 1 0
27 18 1 0
M END
> <ligand_id> (209)
20D_4HLH_A_1204
> <dft_energy> (209)
-519502.4111967116
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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0.9154 1.8123 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4775 2.3482 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1040 -1.6781 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2463 -1.7392 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3272 0.8749 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1694 -0.7355 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1717 -0.7288 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3293 0.8813 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 5 1 0
11 8 1 0
12 11 1 0
13 12 2 0
14 12 1 0
15 14 1 0
16 14 1 0
16 15 1 0
17 1 1 0
18 1 1 0
19 1 1 0
20 4 1 0
21 6 1 0
22 7 1 0
23 9 1 0
24 10 1 0
25 11 1 0
26 14 1 0
27 15 1 0
28 15 1 0
29 16 1 0
30 16 1 0
M END
> <ligand_id> (210)
20N_4LVB_B_601
> <dft_energy> (210)
-455683.39032843884
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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0.2492 3.0112 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 7 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
16 13 1 0
17 16 1 0
18 17 2 0
19 17 1 0
20 19 1 0
21 20 1 0
21 19 1 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
27 22 1 0
28 1 1 0
29 2 1 0
30 3 1 0
31 5 1 0
32 6 1 0
33 11 1 0
34 12 1 0
35 14 1 0
36 15 1 0
37 16 1 0
19 38 1 6
39 20 1 0
40 20 1 0
21 41 1 1
42 23 1 0
43 24 1 0
44 25 1 0
45 27 1 0
M END
> <ligand_id> (211)
20O_4LVG_A_601
> <dft_energy> (211)
-969678.402471057
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
-5.3681 1.3204 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 0.6874 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6911 -0.0805 1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0614 -0.2327 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6073 0.4088 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7501 1.1778 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8421 -1.0624 0.0498 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4873 -1.8365 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 -0.6201 -0.8257 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6879 -0.8434 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8887 0.3210 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5676 1.4823 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8980 1.6156 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5720 0.7000 0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9252 -0.3979 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5947 -0.6463 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2608 1.9207 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3100 0.7926 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2787 -0.5723 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1427 0.3093 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1608 1.6678 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1384 -1.7826 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0044 -2.7916 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8182 0.2757 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1811 0.9804 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0625 2.2612 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4554 2.5019 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5079 -1.1242 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1155 -1.5579 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 4 1 0
8 7 1 0
9 8 1 0
9 7 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 13 1 0
19 1 1 0
20 2 1 0
21 3 1 0
22 5 1 0
23 6 1 0
7 24 1 1
25 8 1 0
26 8 1 0
9 27 1 6
28 12 1 0
29 14 1 0
30 15 1 0
31 17 1 0
32 18 1 0
M END
> <ligand_id> (212)
20P_4LVF_B_601
> <dft_energy> (212)
-480222.00534037
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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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
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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
> <ligand_id> (213)
20Z_3RMF_A_496
> <dft_energy> (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
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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
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-0.6654 -1.3242 0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (214)
21N_3MS4_A_920
> <dft_energy> (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
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-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
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-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
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6.9236 -0.3796 0.7971 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (215)
21Z_3RNI_A_424
> <dft_energy> (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
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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
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5.8534 -0.2238 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7474 -2.6331 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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-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
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-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
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-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
> <ligand_id> (216)
22E_4AW2_A_500
> <dft_energy> (216)
-791580.1369592866
$$$$
RDKit 3D
24 26 0 0 0 0 0 0 0 0999 V2000
4.3230 -0.3290 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8523 0.6763 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5125 1.0163 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 0.7248 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5302 1.1950 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1408 1.7915 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3994 2.8924 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2787 -1.8960 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2660 -3.1335 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 10 1 0
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17 1 1 0
18 2 1 0
19 3 1 0
20 5 1 0
21 9 1 0
22 11 1 0
23 12 1 0
24 15 1 0
M CHG 2 13 1 14 -1
M END
> <ligand_id> (217)
22L_4MCD_A_301
> <dft_energy> (217)
-656096.6013416211
$$$$
RDKit 3D
24 26 0 0 0 0 0 0 0 0999 V2000
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-1.4298 1.1661 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8113 1.7706 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2624 3.1347 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 2 0
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10 4 1 0
10 3 2 0
11 10 1 0
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16 6 1 0
17 1 1 0
18 2 1 0
19 3 1 0
20 5 1 0
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22 11 1 0
23 12 1 0
24 15 1 0
M CHG 2 13 1 14 -1
M END
> <ligand_id> (218)
22L_6DKI_A_801
> <dft_energy> (218)
-656096.8430600216
$$$$
RDKit 3D
37 37 0 0 0 0 0 0 0 0999 V2000
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0.0910 2.3442 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1177 1.8665 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2284 0.3337 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9205 0.1286 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1267 2.8880 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0384 1.8263 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4552 0.3074 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2587 -1.7724 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4078 -1.6673 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 2 1 0
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8 6 1 0
9 8 1 0
10 9 1 0
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12 11 1 0
13 12 1 0
14 13 1 0
14 9 1 0
15 12 1 0
16 15 1 0
17 16 1 0
18 5 1 0
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6 20 1 6
21 7 1 0
22 8 1 0
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24 10 1 0
25 10 1 0
26 11 1 0
27 11 1 0
28 12 1 0
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30 13 1 0
31 14 1 0
32 14 1 0
33 15 1 0
34 15 1 0
35 16 1 0
36 16 1 0
37 17 1 0
M CHG 2 4 -1 12 1
M END
> <ligand_id> (219)
250_3COP_A_488
> <dft_energy> (219)
-777708.2298983998
$$$$
RDKit 3D
43 44 0 0 0 0 0 0 0 0999 V2000
-2.5880 0.4313 0.7201 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.5878 3.4473 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0404 -2.5051 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2396 -0.8170 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2843 -2.8536 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 2 1 0
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9 8 1 0
9 1 1 0
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12 1 1 0
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14 13 1 0
15 13 2 0
16 14 1 0
17 16 2 0
18 17 1 0
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20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 18 1 0
24 21 1 0
1 25 1 1
2 26 1 6
27 3 1 0
4 28 1 6
29 5 1 0
6 30 1 6
31 7 1 0
8 32 1 1
33 10 1 0
34 10 1 0
35 11 1 0
36 12 1 0
37 14 1 0
38 17 1 0
39 19 1 0
40 20 1 0
41 22 1 0
42 23 1 0
43 24 1 0
M END
> <ligand_id> (220)
25E_3MTD_A_844
> <dft_energy> (220)
-978631.6994523582
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
3.7047 2.7375 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0
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16 15 1 0
17 14 1 0
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20 19 1 0
21 1 1 0
22 1 1 0
23 1 1 0
24 3 1 0
25 8 1 0
26 12 1 0
27 12 1 0
28 12 1 0
29 13 1 0
30 13 1 0
31 15 1 0
32 16 1 0
33 17 1 0
34 18 1 0
35 20 1 0
36 20 1 0
37 20 1 0
M END
> <ligand_id> (221)
25K_4MEN_A_202
> <dft_energy> (221)
-537261.5454183943
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
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17 13 1 0
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20 5 1 0
21 6 1 0
22 7 1 0
23 12 1 0
24 12 1 0
25 14 1 0
26 14 1 0
27 14 1 0
28 17 1 0
M END
> <ligand_id> (222)
25O_4MEQ_A_202
> <dft_energy> (222)
-463220.5860647161
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
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25 24 2 0
25 20 1 0
26 1 1 0
27 8 1 0
28 9 1 0
29 11 1 0
30 11 1 0
31 13 1 0
32 14 1 0
33 21 1 0
34 22 1 0
35 23 1 0
36 24 1 0
37 25 1 0
M END
> <ligand_id> (223)
25Z_3RPR_A_529
> <dft_energy> (223)
-999726.0836763451
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
2.9669 -0.6372 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9026 -1.1760 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4071 -0.8786 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2679 0.6305 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7109 -2.0050 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 -2.8855 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4288 -1.3615 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0264 1.0850 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2052 2.4096 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 4 1 0
10 9 1 0
11 1 1 0
12 1 1 0
13 1 1 0
14 2 1 0
15 2 1 0
16 5 1 0
17 6 1 0
18 7 1 0
19 8 1 0
20 10 1 0
M END
> <ligand_id> (224)
261_2RB1_X_1001
> <dft_energy> (224)
-289675.82439766347
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
2.9665 -0.6376 -0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0963 -1.3186 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3778 -1.8202 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4337 -0.9687 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1144 0.1730 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9019 -1.1771 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 0.6314 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 -0.8774 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7116 -2.0044 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5390 -2.8858 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4282 -1.3625 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0267 1.0841 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2044 2.4100 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 4 1 0
10 9 1 0
11 1 1 0
12 1 1 0
13 1 1 0
14 2 1 0
15 2 1 0
16 5 1 0
17 6 1 0
18 7 1 0
19 8 1 0
20 10 1 0
M END
> <ligand_id> (225)
261_5OMS_A_502
> <dft_energy> (225)
-289676.17511315376
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
0.4819 0.4679 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7209 -1.7640 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4901 -0.1678 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7449 0.8037 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 2.1885 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 -1.1209 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4278 -0.5744 -0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5402 0.5480 0.3269 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1062 1.2187 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3224 -2.7569 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5712 -2.1880 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4747 0.0755 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5762 2.9259 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2335 2.3176 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 2.3858 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6057 -2.1984 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5830 -0.7258 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 2 1 0
9 8 1 0
10 9 2 0
11 10 2 0
12 1 1 0
13 3 1 0
14 4 1 0
15 5 1 0
16 7 1 0
17 7 1 0
18 7 1 0
19 8 1 0
20 8 1 0
M CHG 2 10 1 11 -1
M END
> <ligand_id> (226)
263_2RBQ_A_1001
> <dft_energy> (226)
-297930.21114516235
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
0.4892 -0.7604 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7253 -1.3569 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7499 -0.6928 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5264 0.5846 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2969 1.1878 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2598 0.5271 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 1.2115 0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1496 0.5412 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6448 -0.3632 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9887 -1.0500 -1.0860 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2924 -1.3128 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8832 -2.3566 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7107 -1.1664 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3143 1.1135 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1259 2.1840 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0681 1.9824 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9166 1.2973 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9786 -0.0232 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 3 0
11 1 1 0
12 2 1 0
13 3 1 0
14 4 1 0
15 5 1 0
16 7 1 0
17 8 1 0
18 8 1 0
M END
> <ligand_id> (227)
264_2RBN_A_1001
> <dft_energy> (227)
-263204.3038185849
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
-1.2407 -1.2569 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6101 -1.1672 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2144 0.0652 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4329 1.2034 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0557 1.1272 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 -0.1082 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7587 0.8094 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1780 0.2689 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5640 -0.5574 0.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7548 -2.2078 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2103 -2.0637 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2861 0.1351 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 2.1688 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 2.0320 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6793 1.3119 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5237 1.5229 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8888 1.0971 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2262 -0.2765 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 -1.2347 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 1 1 0
12 2 1 0
13 3 1 0
14 4 1 0
15 5 1 0
16 8 1 0
17 8 1 0
18 9 1 0
19 9 1 0
20 10 1 0
M END
> <ligand_id> (228)
268_2RBR_A_1001
> <dft_energy> (228)
-289667.2820377834
$$$$
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
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-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
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-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
> <ligand_id> (229)
26A_2A9Z_A_1001
> <dft_energy> (229)
-654410.9581882822
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
-4.9264 1.0681 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5233 1.6241 -0.3626 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8101 1.7781 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6759 -2.0182 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9786 -0.5226 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 -0.4910 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7638 -1.2161 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4132 -1.0866 -1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5801 0.7802 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 1.2597 0.3713 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.8707 -1.3258 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7308 -2.0821 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 2.3785 -0.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4059 1.2525 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5936 2.4634 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 2.4313 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5204 1.6771 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0315 0.0094 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3921 0.4976 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 -2.5853 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0125 0.1125 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6896 -2.0691 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 -0.4420 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8798 -2.2165 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 -1.3577 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6584 -2.7121 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9287 2.5321 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0
6 4 1 0
7 6 2 0
8 7 1 0
8 5 2 0
9 8 1 0
10 2 1 0
11 10 2 0
12 11 1 0
12 1 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
15 9 1 0
16 6 1 0
17 16 2 0
17 5 1 0
18 3 1 0
19 1 1 0
20 1 1 0
21 1 1 0
22 2 1 0
23 2 1 0
24 3 1 0
25 3 1 0
26 4 1 0
27 4 1 0
28 5 1 0
29 7 1 0
30 9 1 0
31 9 1 0
32 14 1 0
33 16 1 0
34 17 1 0
35 18 1 0
M END
> <ligand_id> (230)
26G_4MES_B_206
> <dft_energy> (230)
-491829.64243803
$$$$
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
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-2.2488 -1.9029 0.9192 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8816 2.2209 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
> <ligand_id> (231)
26O_3NC4_A_998
> <dft_energy> (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
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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
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-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
> <ligand_id> (232)
26Q_4MHS_A_901
> <dft_energy> (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
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2.1948 -0.9409 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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1.0089 -5.0513 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
> <ligand_id> (233)
26W_4MI9_A_901
> <dft_energy> (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
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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
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1.8647 0.8193 0.2030 S 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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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
> <ligand_id> (234)
26Z_3RPV_A_495
> <dft_energy> (234)
-1201984.8055637015
$$$$
RDKit 3D
50 54 0 0 0 0 0 0 0 0999 V2000
-6.6796 2.5369 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5912 2.2248 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9323 -1.6508 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6724 3.7262 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8493 -1.4945 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8004 -2.2145 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0932 -3.3602 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 2 0
10 8 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 10 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 1 0
22 20 1 0
23 22 2 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 1 0
28 26 2 0
28 22 1 0
28 18 1 0
29 17 2 0
29 13 1 0
30 29 1 0
31 2 1 0
31 6 2 0
32 1 1 0
33 1 1 0
34 1 1 0
35 3 1 0
36 4 1 0
37 5 1 0
38 7 1 0
39 7 1 0
40 11 1 0
41 12 1 0
42 15 1 0
43 16 1 0
44 19 1 0
45 21 1 0
46 21 1 0
47 21 1 0
48 24 1 0
49 27 1 0
50 27 1 0
M END
> <ligand_id> (235)
27D_4M7I_A_1101
> <dft_energy> (235)
-873801.5413689822
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
2.0972 -1.6289 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2637 -0.4209 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 3 2 0
5 4 1 0
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7 6 1 0
8 7 2 0
8 3 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 3 0
16 13 1 0
17 9 1 0
17 1 1 0
18 16 2 0
18 10 1 0
19 9 2 0
19 8 1 0
20 4 1 0
21 5 1 0
22 6 1 0
23 7 1 0
24 11 1 0
25 12 1 0
26 16 1 0
27 17 1 0
28 18 1 0
M END
> <ligand_id> (236)
27F_4BU8_A_2165
> <dft_energy> (236)
-512739.89716939157
$$$$
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
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-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
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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
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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
> <ligand_id> (237)
27H_4MG7_B_601
> <dft_energy> (237)
-726735.1117487033
$$$$
RDKit 3D
28 28 0 0 0 0 0 0 0 0999 V2000
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1.3039 0.3611 -0.9540 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1003 0.5941 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4532 -0.5418 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.4462 -1.4319 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0094 -1.5073 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4615 -2.8961 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 -1.6691 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0108 -1.5915 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5204 0.6792 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1059 0.5955 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 0.4603 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6601 1.9094 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5267 1.9687 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8374 1.0838 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2619 -0.5418 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7974 -2.0514 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4860 -1.1602 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 2 0
8 6 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 11 1 0
14 13 2 0
14 8 1 0
15 1 1 0
16 1 1 0
17 1 1 0
18 2 1 0
19 2 1 0
20 3 1 0
21 3 1 0
22 4 1 0
23 4 1 0
24 9 1 0
25 10 1 0
26 12 1 0
27 13 1 0
28 14 1 0
M END
> <ligand_id> (238)
27K_4MG9_B_601
> <dft_energy> (238)
-410229.34936955216
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
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0.6516 -1.3194 -0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 0.4676 1.5721 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1400 0.0918 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1898 1.1061 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7893 -0.5876 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 -0.8798 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6723 -1.8472 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9976 -1.4635 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3142 -0.1190 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3283 0.8480 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9984 0.4751 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0417 1.4391 -0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3551 -0.7950 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 2.6216 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7893 3.0872 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7815 -2.3220 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5261 1.4102 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0384 -0.1716 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4101 -2.8954 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 -2.1872 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2096 1.2082 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3515 -0.6694 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9756 -1.7237 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 6 2 0
9 7 1 0
10 4 1 0
10 1 2 0
11 10 1 0
11 5 1 0
11 2 2 0
12 8 1 0
12 4 2 0
12 2 1 0
13 8 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 7 1 0
17 16 1 0
18 17 2 0
18 13 1 0
19 1 1 0
20 1 1 0
21 5 1 0
22 5 1 0
23 8 1 0
24 9 1 0
25 9 1 0
26 14 1 0
27 15 1 0
28 17 1 0
29 18 1 0
30 20 1 0
31 20 1 0
M CHG 2 4 1 19 -1
M END
> <ligand_id> (239)
27Z_3RPY_A_470
> <dft_energy> (239)
-1056905.0011800928
$$$$
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
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-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
> <ligand_id> (240)
28C_4M7B_A_1202
> <dft_energy> (240)
-559798.0453211825
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
4.5020 1.9693 -1.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 1.1325 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 0.8405 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 -0.0134 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6401 -0.5833 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6345 -1.5321 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5666 0.5848 -1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6111 -0.2675 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 -0.7571 -1.7105 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3389 0.7138 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3947 1.4872 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3803 2.0694 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3537 1.2796 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3888 0.1001 3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1750 -0.9779 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1125 -2.1515 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5194 0.7996 -2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7607 -2.1103 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8398 -3.0609 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 -2.7262 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3466 1.1424 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3849 2.5860 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9062 -0.7300 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0267 -2.1080 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 1 0
6 4 2 0
7 6 1 0
8 2 1 0
9 8 2 0
9 6 1 0
10 9 1 0
11 10 1 0
12 11 1 0
12 7 1 0
13 12 1 0
14 11 1 0
15 14 2 0
16 15 1 0
17 16 1 0
18 16 2 0
19 18 1 0
20 18 1 0
21 20 2 0
21 14 1 0
22 1 1 0
23 3 1 0
24 5 1 0
25 7 1 0
26 7 1 0
27 8 1 0
11 28 1 6
12 29 1 6
30 13 1 0
31 15 1 0
32 17 1 0
33 19 1 0
34 20 1 0
35 21 1 0
M END
> <ligand_id> (241)
28E_6AWT_B_201
> <dft_energy> (241)
-647646.0422172615
$$$$
RDKit 3D
62 64 0 0 0 0 0 0 0 0999 V2000
1.3954 -1.5318 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6596 -1.0151 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0679 0.1030 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2010 0.6959 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9734 0.1019 1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1965 3.1135 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9471 2.7353 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8467 0.3286 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1647 0.4116 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3430 1.9004 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5625 -3.1708 -2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 -3.6218 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 -2.5132 -2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3370 0.3117 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4867 -0.9607 -3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9130 -0.2223 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 -2.8002 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.4615 -1.2953 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
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8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 1 0
12 7 1 0
13 12 2 0
14 4 1 0
15 14 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
22 19 1 0
23 22 1 0
24 23 2 0
25 23 2 0
26 23 1 0
27 3 1 0
28 27 1 0
29 2 1 0
30 29 1 0
31 29 1 0
32 29 1 0
33 1 1 0
34 5 1 0
35 8 1 0
36 9 1 0
37 10 1 0
38 11 1 0
39 14 1 0
40 14 1 0
41 15 1 0
42 15 1 0
43 17 1 0
44 18 1 0
45 20 1 0
46 21 1 0
47 22 1 0
48 26 1 0
49 26 1 0
50 26 1 0
51 28 1 0
52 28 1 0
53 28 1 0
54 30 1 0
55 30 1 0
56 30 1 0
57 31 1 0
58 31 1 0
59 31 1 0
60 32 1 0
61 32 1 0
62 32 1 0
M END
> <ligand_id> (242)
28Q_4MK8_A_602
> <dft_energy> (242)
-1117182.787682827
$$$$
RDKit 3D
59 61 0 0 0 0 0 0 0 0999 V2000
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6.0756 -2.4140 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7864 -4.1886 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3691 -4.9423 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9771 -3.4484 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1232 -2.3325 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 -3.1221 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 -4.0929 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3521 0.2442 2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7339 0.5285 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9903 1.7986 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 2 0
4 1 1 0
5 4 1 0
6 5 2 0
7 6 1 0
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9 8 1 0
10 9 2 0
10 5 1 0
11 8 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 13 1 0
19 17 1 0
20 19 1 0
21 20 2 0
22 20 1 0
23 22 1 0
24 23 2 0
25 19 2 0
25 24 1 0
26 15 1 0
27 26 1 0
28 26 1 0
29 26 1 0
30 14 1 0
31 30 1 0
32 1 1 0
33 4 1 0
34 6 1 0
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38 11 1 0
39 12 1 0
40 16 1 0
41 18 1 0
42 22 1 0
43 24 1 0
44 25 1 0
45 27 1 0
46 27 1 0
47 27 1 0
48 28 1 0
49 28 1 0
50 28 1 0
51 29 1 0
52 29 1 0
53 29 1 0
54 31 1 0
55 31 1 0
56 31 1 0
57 32 1 0
58 32 1 0
59 32 1 0
M END
> <ligand_id> (243)
28V_4MKB_A_601
> <dft_energy> (243)
-1126473.2675437543
$$$$
RDKit 3D
39 42 0 0 0 0 0 0 0 0999 V2000
2.2911 -3.2301 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2710 -1.9571 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3062 2.1057 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9369 1.0722 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2372 1.2436 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 13 1 0
15 14 2 0
16 15 1 0
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22 10 2 0
23 1 1 0
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31 11 1 0
32 11 1 0
33 13 1 0
34 16 1 0
35 17 1 0
36 18 1 0
37 19 1 0
38 20 1 0
39 21 1 0
M END
> <ligand_id> (244)
292_1VYW_A_2300
> <dft_energy> (244)
-587524.451282564
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
3.4947 0.3143 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3033 1.9665 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7800 3.6057 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6695 0.3371 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 6 1 0
23 9 1 0
24 11 1 0
25 13 1 0
26 14 1 0
27 16 1 0
28 17 1 0
M END
> <ligand_id> (245)
29B_3ROC_A_402
> <dft_energy> (245)
-504613.8292662778
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
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3.5546 -0.3759 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
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33 10 1 0
34 12 1 0
35 13 1 0
36 17 1 0
37 18 1 0
38 19 1 0
39 20 1 0
M END
> <ligand_id> (246)
29F_5AKU_B_2164
> <dft_energy> (246)
-553560.1461213755
$$$$
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
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3.3230 -0.3682 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2965 -1.2820 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0847 -2.2576 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6050 1.9792 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 6 1 0
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12 1 1 0
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16 7 1 0
17 8 1 0
18 9 1 0
19 11 1 0
20 11 1 0
21 11 1 0
M END
> <ligand_id> (247)
2A9_2YEA_A_1224
> <dft_energy> (247)
-336898.9328864983
$$$$
RDKit 3D
34 35 0 0 0 0 0 0 0 0999 V2000
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0.1280 0.0804 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5975 -0.1452 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9028 1.1868 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6983 -0.9582 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1476 -0.0408 -0.0234 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1579 1.4189 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7816 2.7604 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9768 -0.6522 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4581 -0.5048 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6151 -0.9033 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3326 -2.2030 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4340 -0.0503 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1815 -3.2771 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5689 -2.6741 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8734 0.8631 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5077 1.4618 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7498 -2.0269 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0027 3.5174 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4018 2.9109 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4163 2.8630 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 2 0
10 8 1 0
11 10 2 0
12 11 1 0
13 10 1 0
14 13 2 0
15 14 1 0
15 12 2 0
16 15 1 0
17 16 1 0
18 16 2 0
19 18 1 0
20 19 1 0
20 17 2 0
21 20 1 0
22 5 1 0
23 5 1 0
24 6 1 0
25 6 1 0
26 7 1 0
27 11 1 0
28 12 1 0
29 13 1 0
30 14 1 0
31 18 1 0
32 21 1 0
33 21 1 0
34 21 1 0
M END
> <ligand_id> (248)
2B2_4M3B_A_301
> <dft_energy> (248)
-893935.2460210393
$$$$
RDKit 3D
34 33 0 0 0 0 0 0 0 0999 V2000
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1.0024 0.9799 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5712 2.5838 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 2.5295 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6948 2.0582 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2114 0.7318 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3275 -2.6742 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2194 -2.9622 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3690 -1.6820 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 -1.2649 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 6
4 2 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 2 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 8 1 0
13 12 1 0
14 13 1 0
15 4 1 0
16 4 1 0
17 5 1 0
18 5 1 0
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 7 1 0
24 8 1 0
25 10 1 0
26 10 1 0
27 11 1 0
28 11 1 0
29 11 1 0
30 13 1 0
31 13 1 0
32 14 1 0
33 14 1 0
34 14 1 0
M CHG 2 3 -1 7 1
M END
> <ligand_id> (249)
2BW_4MR8_A_507
> <dft_energy> (249)
-636534.6821227652
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
2.4274 -1.1001 1.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0412 -0.5279 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 -1.0319 -1.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 1.0578 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5050 1.6028 -0.1178 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1463 0.9609 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5177 0.5260 -1.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5942 -0.4846 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0556 -0.5139 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 -1.8429 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6776 0.0697 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 1.4213 0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 1.4735 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2957 1.3752 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5407 2.6970 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4787 0.0795 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 1.6604 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 0.1352 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0275 1.3554 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3696 0.4545 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7122 -0.8005 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1772 -1.2456 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1093 -1.8185 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1950 -2.5617 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7898 -2.1912 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2307 -0.5315 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 0.0561 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 8 1 0
11 8 1 0
12 11 1 0
12 5 1 0
13 4 1 0
14 4 1 0
5 15 1 6
16 6 1 0
17 6 1 0
18 7 1 0
19 7 1 0
20 9 1 0
21 9 1 0
22 9 1 0
23 10 1 0
24 10 1 0
25 10 1 0
26 11 1 0
27 11 1 0
M CHG 2 3 -1 7 1
M END
> <ligand_id> (250)
2BX_4MR9_A_501
> <dft_energy> (250)
-373146.72424879787
$$$$
RDKit 3D
41 42 0 0 0 0 0 0 0 0999 V2000
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2.2940 -0.3687 0.4811 S 0 0 0 0 0 6 0 0 0 0 0 0
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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
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-2.2376 -0.2921 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1617 -1.5118 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3085 0.9896 0.0933 N 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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-7.2243 1.9054 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3363 -2.2884 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
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8 7 1 0
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14 13 1 0
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16 13 1 0
17 16 1 0
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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
> <ligand_id> (251)
2D1_4M3F_A_301
> <dft_energy> (251)
-1029542.8506632729
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
2.5228 1.1051 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 -0.2657 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5031 2.0314 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7901 1.5212 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.7447 3.0783 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2906 1.1855 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7213 1.3348 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1320 -2.9209 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4729 -2.8978 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7536 -2.6803 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 1 1 0
9 8 1 0
11 10 1 0
12 4 1 0
13 12 2 0
14 2 1 0
15 12 1 0
15 10 1 0
15 9 1 0
16 14 1 0
17 3 1 0
18 5 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 8 1 0
23 8 1 0
24 9 1 0
25 9 1 0
26 10 1 0
27 10 1 0
28 11 1 0
29 11 1 0
30 11 1 0
31 16 1 0
32 16 1 0
33 16 1 0
M END
> <ligand_id> (252)
2DL_2XDL_A_1225
> <dft_energy> (252)
-469656.5594120676
$$$$
RDKit 3D
49 53 0 0 0 0 0 0 0 0999 V2000
-3.5163 -2.7223 0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1946 -1.5617 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2762 -0.5811 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2580 1.4262 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4073 2.5223 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0382 2.3944 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0692 3.1328 -0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.3456 1.0199 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2740 -2.5716 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8135 -3.7003 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2945 2.4517 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1101 1.7392 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1887 3.8131 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5467 2.3543 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8657 2.2596 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7715 1.4165 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9075 0.0881 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4505 1.5221 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2743 1.4929 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1369 0.9294 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 5 1 0
11 10 1 0
11 3 2 0
12 2 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 17 1 0
22 21 2 0
23 22 1 0
24 23 1 0
25 24 1 0
26 25 1 0
27 26 1 0
28 23 1 0
28 27 1 0
29 15 1 0
30 29 2 0
30 12 1 0
31 4 1 0
32 6 1 0
33 7 1 0
34 8 1 0
35 9 1 0
36 13 1 0
37 14 1 0
38 19 1 0
39 20 1 0
40 24 1 0
41 24 1 0
42 25 1 0
43 25 1 0
44 27 1 0
45 27 1 0
46 28 1 0
47 28 1 0
48 29 1 0
49 30 1 0
M END
> <ligand_id> (253)
2F5_4MVH_B_808
> <dft_energy> (253)
-847223.824557279
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
2.3020 0.7919 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6813 -1.1758 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1857 -1.1240 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5164 2.4781 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4366 -0.3929 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <ligand_id> (254)
2F6_4P58_A_301
> <dft_energy> (254)
-332715.1297755398
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (255)
2FA_1PK9_C_308
> <dft_energy> (255)
-667379.9270669624
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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32 20 1 0
M END
> <ligand_id> (256)
2FA_1Z35_A_300
> <dft_energy> (256)
-667377.787008615
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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28 16 1 0
17 29 1 6
30 18 1 0
19 31 1 6
32 20 1 0
M END
> <ligand_id> (257)
2FA_2PKK_A_501
> <dft_energy> (257)
-667373.9436419372
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (258)
2FA_4DC3_B_401
> <dft_energy> (258)
-667377.4848396189
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (259)
2FA_4UBE_A_401
> <dft_energy> (259)
-667372.7753296212
$$$$
RDKit 3D
49 53 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (260)
2FB_4B72_A_1503
> <dft_energy> (260)
-1026598.731601863
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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1.8649 1.8125 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3525 2.3663 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7779 -2.4000 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3417 0.1078 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 -1.3634 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5529 0.8974 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2944 -1.6350 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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9 8 1 0
10 9 1 0
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12 11 1 0
13 12 1 0
14 12 2 0
14 7 1 0
15 14 1 0
16 15 2 0
16 6 1 0
17 5 1 0
18 17 1 0
18 3 1 0
19 18 1 0
20 1 1 0
21 2 1 0
22 2 1 0
3 23 1 1
5 24 1 1
25 13 1 0
26 13 1 0
27 16 1 0
28 17 1 0
29 17 1 0
18 30 1 6
31 19 1 0
M END
> <ligand_id> (261)
2FD_1PKE_A_446
> <dft_energy> (261)
-620145.3085334678
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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1.3426 0.1042 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2424 -1.3675 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5524 0.8958 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2951 -1.6355 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 8 1 0
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13 12 1 0
14 12 2 0
14 7 1 0
15 14 1 0
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16 6 1 0
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18 17 1 0
18 3 1 0
19 18 1 0
20 1 1 0
21 2 1 0
22 2 1 0
3 23 1 1
5 24 1 1
25 13 1 0
26 13 1 0
27 16 1 0
28 17 1 0
29 17 1 0
18 30 1 6
31 19 1 0
M END
> <ligand_id> (262)
2FD_1Z34_A_300
> <dft_energy> (262)
-620144.910963097
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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1.7920 -0.3626 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7399 2.3511 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4450 1.7452 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 3 1 0
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6 5 1 0
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8 7 1 0
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10 9 1 0
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12 11 1 0
1 13 1 6
14 2 1 0
3 15 1 1
5 16 1 6
17 6 1 0
7 18 1 6
19 8 1 0
9 20 1 6
21 11 1 0
22 11 1 0
23 12 1 0
M END
> <ligand_id> (263)
2FG_4MOL_C_703
> <dft_energy> (263)
-446586.4488209754
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
-6.6042 -2.0762 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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30 12 1 0
31 16 1 0
32 17 1 0
33 17 1 0
34 18 1 0
35 18 1 0
M CHG 2 6 1 15 -1
M END
> <ligand_id> (264)
2G1_4M3G_A_301
> <dft_energy> (264)
-1167125.969050681
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
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-0.7551 -2.1393 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7529 -1.8604 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 10 1 0
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16 1 1 0
17 1 1 0
18 1 1 0
19 3 1 0
20 6 1 0
21 6 1 0
22 6 1 0
23 15 1 0
24 15 1 0
25 15 1 0
M END
> <ligand_id> (265)
2GA_2YE7_A_1224
> <dft_energy> (265)
-1082438.1055566617
$$$$
RDKit 3D
56 60 0 0 0 0 0 0 0 0999 V2000
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18 13 1 0
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40 10 1 0
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44 21 1 0
45 23 1 0
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47 25 1 0
48 28 1 0
49 31 1 0
50 31 1 0
51 33 1 0
52 33 1 0
53 33 1 0
54 34 1 0
55 34 1 0
56 34 1 0
M END
> <ligand_id> (266)
2GU_4N3R_A_1402
> <dft_energy> (266)
-959608.2464257289
$$$$
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
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5.2006 1.6245 2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (267)
2GY_4N4V_B_1402
> <dft_energy> (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
> <ligand_id> (268)
2H2_4M3D_A_301
> <dft_energy> (268)
-1109512.1761402464
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
1.5071 -0.6004 -0.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5013 0.3133 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 0.7549 0.4059 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1430 1.2346 0.2766 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9878 0.2408 1.1080 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2201 -1.4410 -0.1262 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5218 -1.3176 -1.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5727 -1.3223 0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1797 1.6782 -0.1360 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 1.3845 -1.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5172 -1.1043 1.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8486 -0.0310 -0.5111 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6693 -0.4327 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8502 1.3231 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0072 -0.4091 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5736 0.6657 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2335 2.2335 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8654 0.4966 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5141 -2.4870 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 -1.4427 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3836 -0.8090 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4452 0.5296 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5097 0.6638 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0
4 3 1 0
5 4 1 0
5 2 1 0
6 1 1 0
7 6 1 0
8 1 1 0
9 3 1 0
10 4 1 0
11 6 1 0
11 5 1 0
12 2 1 0
1 13 1 6
14 2 1 0
15 2 1 0
3 16 1 1
4 17 1 1
5 18 1 1
6 19 1 1
20 7 1 0
21 8 1 0
22 10 1 0
23 12 1 0
M END
> <ligand_id> (269)
2H5_4MOR_B_802
> <dft_energy> (269)
-446587.1119909602
$$$$
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
> <ligand_id> (270)
2H8_4KS1_A_502
> <dft_energy> (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
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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
> <ligand_id> (271)
2HB_5UT5_A_905
> <dft_energy> (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
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-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
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-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
> <ligand_id> (272)
2HJ_4N9D_A_601
> <dft_energy> (272)
-1054585.1312220856
$$$$
RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
-2.9351 -1.2026 -0.4294 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.9204 1.6221 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7770 0.5386 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 -1.7996 0.1811 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2635 -0.7472 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1034 0.7342 -0.0781 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1023 -0.9594 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4561 -0.0209 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 0.8584 0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9338 -1.3264 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3545 -1.8809 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1318 2.2420 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3368 2.6129 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 -1.9690 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
4 3 1 0
5 4 2 0
7 6 1 0
7 5 1 0
8 5 1 0
9 7 2 0
9 2 1 0
10 2 1 0
10 1 1 0
11 10 2 0
12 1 1 0
13 1 1 0
14 3 1 0
15 4 1 0
16 9 1 0
M END
> <ligand_id> (273)
2HO_5FVE_A_1375
> <dft_energy> (273)
-376400.5523608009
$$$$
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
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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
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-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
> <ligand_id> (274)
2IW_4DVI_B_1402
> <dft_energy> (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
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0.0018 -2.3100 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (275)
2J7_4NBN_B_401
> <dft_energy> (275)
-669553.0676427616
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
2.9591 2.1134 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8669 0.9673 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6431 1.2023 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5582 0.2823 0.3178 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8043 -1.1172 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2566 0.7136 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3393 2.0367 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2912 3.1168 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8643 0.1273 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 1.5927 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3754 -1.4033 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 -1.2837 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4023 -1.8016 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6987 2.8095 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
3 1 1 0
4 3 1 0
5 4 1 0
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9 7 2 0
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11 10 2 0
11 4 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 1 0
16 14 2 0
16 10 1 0
17 1 1 0
18 1 1 0
19 2 1 0
20 2 1 0
21 3 1 0
22 5 1 0
23 5 1 0
24 6 1 0
25 12 1 0
26 13 1 0
27 16 1 0
M END
> <ligand_id> (276)
2J9_4N07_A_301
> <dft_energy> (276)
-719242.0915932663
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
-3.8638 0.9696 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0783 2.0765 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3866 2.4945 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3934 1.5582 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6699 1.9758 0.1260 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1036 0.2097 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6976 2.8092 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6363 3.5426 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8734 -0.5288 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
3 1 1 0
4 3 1 0
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8 7 2 0
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10 7 1 0
11 10 2 0
11 4 1 0
12 11 1 0
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14 13 1 0
15 14 1 0
16 14 2 0
16 10 1 0
17 1 1 0
18 1 1 0
19 2 1 0
20 2 1 0
21 3 1 0
22 5 1 0
23 5 1 0
24 6 1 0
25 12 1 0
26 13 1 0
27 16 1 0
M END
> <ligand_id> (277)
2J9_5MFQ_A_901
> <dft_energy> (277)
-719246.7383023975
$$$$
RDKit 3D
42 42 0 0 0 0 0 0 0 0999 V2000
-5.8227 0.9749 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3399 0.3246 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4631 4.4496 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6551 1.9540 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4582 0.9901 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8913 0.7797 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2604 -1.0879 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4870 -0.1298 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3533 0.9815 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6671 1.8237 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7497 -2.3432 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7585 -3.4235 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7303 -4.7462 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5744 -3.9962 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0064 -5.1310 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8171 -6.3191 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1455 -5.8602 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 0.5324 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 2.3796 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7061 5.0873 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6169 4.7734 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6232 4.2240 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5231 3.8768 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1519 5.5467 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 2 0
6 4 1 0
7 6 2 0
8 6 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 1 0
15 9 1 0
16 15 2 0
16 7 1 0
17 16 1 0
18 17 2 0
19 17 1 0
20 19 1 0
21 20 1 0
22 1 1 0
23 1 1 0
24 1 1 0
25 2 1 0
26 2 1 0
27 3 1 0
28 7 1 0
29 8 1 0
30 12 1 0
31 13 1 0
32 13 1 0
33 14 1 0
34 14 1 0
35 14 1 0
36 15 1 0
37 19 1 0
38 20 1 0
39 20 1 0
40 21 1 0
41 21 1 0
42 21 1 0
M END
> <ligand_id> (278)
2KN_4NCW_B_101
> <dft_energy> (278)
-611769.349437255
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
2.9549 3.7977 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 2.5728 -0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4584 0.4689 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7485 1.1574 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2295 1.0792 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2141 0.3749 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5134 4.0244 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6561 3.7432 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1962 4.5548 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8445 0.2531 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8756 -2.2360 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7522 -3.5027 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5842 -2.0583 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7656 -2.7419 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9384 -2.2800 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1984 -2.4488 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3659 -1.3630 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2964 0.6052 1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5679 2.1659 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3784 1.2131 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1644 2.0894 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0014 1.0452 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3520 1.7311 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 5 1 0
11 10 1 0
11 3 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 20 1 0
23 22 2 0
23 17 1 0
24 15 1 0
25 24 2 0
25 12 1 0
26 1 1 0
27 1 1 0
28 1 1 0
29 6 1 0
30 7 1 0
31 8 1 0
32 13 1 0
33 14 1 0
34 16 1 0
35 18 1 0
36 19 1 0
37 21 1 0
38 21 1 0
39 21 1 0
40 22 1 0
41 24 1 0
42 25 1 0
M END
> <ligand_id> (279)
2KR_4P1R_B_820
> <dft_energy> (279)
-680231.2089290922
$$$$
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
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-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
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-1.5893 -4.9926 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (280)
2LJ_4NQD_A_301
> <dft_energy> (280)
-762144.7505207238
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
0.0582 0.5213 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3644 -0.8356 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0724 1.4523 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3506 0.9594 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6678 -1.2283 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5695 -1.8150 -0.2817 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3668 1.0617 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6633 -0.2846 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2974 0.6353 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3903 -0.0963 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8417 2.5034 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6901 0.4895 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3491 2.0412 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8725 -2.2828 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4464 -1.4193 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1394 1.8049 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 -0.6014 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0195 1.0431 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0405 -0.2996 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6972 -0.5084 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 1 1 0
5 2 1 0
6 2 1 0
7 3 2 0
8 7 1 0
8 5 2 0
9 4 1 0
10 9 2 0
11 3 1 0
12 4 1 0
13 4 1 0
14 5 1 0
15 6 1 0
16 7 1 0
17 8 1 0
18 9 1 0
19 10 1 0
20 10 1 0
M END
> <ligand_id> (281)
2LP_1OV5_A_403
> <dft_energy> (281)
-266359.68865942373
$$$$
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
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-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
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-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
> <ligand_id> (282)
2LX_4NRB_A_2001
> <dft_energy> (282)
-493593.0853940569
$$$$
RDKit 3D
34 35 0 0 0 0 0 0 0 0999 V2000
1.8617 3.4971 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5912 2.0931 -0.2726 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3903 1.1382 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0085 -1.2183 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7879 -2.5687 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6844 -0.7350 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6599 -0.8859 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4163 1.4013 0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 3.5855 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3096 -4.0557 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2117 1.4227 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2346 1.8668 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2227 0.0131 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5643 1.6607 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9014 -1.6894 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0343 -1.1663 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9004 0.0835 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6439 -1.6025 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 4 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 1 0
16 11 1 0
17 3 2 0
18 1 1 0
19 1 1 0
20 1 1 0
21 2 1 0
22 5 1 0
23 6 1 0
24 7 1 0
25 8 1 0
26 11 1 0
27 12 1 0
28 12 1 0
29 13 1 0
30 13 1 0
31 15 1 0
32 15 1 0
33 16 1 0
34 16 1 0
M END
> <ligand_id> (283)
2LX_5LVQ_A_904
> <dft_energy> (283)
-493591.2823316671
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
3.5214 -1.8682 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2075 -1.2779 0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0231 0.0615 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 0.4848 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 -0.2354 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7113 0.5927 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4007 1.9205 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2929 2.1850 -0.0166 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9829 0.0902 -0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0051 -1.2727 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9304 -2.0571 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6358 -1.6038 -0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9329 0.8692 -0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6648 -2.5053 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2436 -1.0533 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6748 -2.4623 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4041 -1.8854 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 2.7419 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0010 -1.6422 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8324 -1.3680 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0790 -1.9329 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9638 -3.1163 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
8 4 1 0
9 6 1 0
10 9 1 0
11 10 1 0
12 11 1 0
12 5 1 0
13 3 1 0
14 1 1 0
15 1 1 0
16 1 1 0
17 2 1 0
18 7 1 0
19 10 1 0
20 10 1 0
21 11 1 0
22 11 1 0
M CHG 2 8 1 13 -1
M END
> <ligand_id> (284)
2LY_4NRC_A_2001
> <dft_energy> (284)
-620820.1874041371
$$$$
RDKit 3D
45 46 0 0 0 0 0 0 0 0999 V2000
2.5700 2.1198 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1571 -0.0382 2.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1973 -2.4636 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4543 2.2984 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8890 2.4093 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9698 3.1713 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2595 1.8441 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9772 -2.6905 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2202 -1.9523 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3567 -0.1811 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
13 12 1 0
13 11 1 0
15 14 1 0
15 11 1 0
17 16 1 0
17 15 1 0
19 18 1 0
19 17 1 0
19 9 1 0
21 20 1 0
21 7 1 0
23 22 1 0
23 21 1 0
23 3 1 0
24 1 1 0
25 1 1 0
26 2 1 0
3 27 1 1
5 28 1 1
29 6 1 0
7 30 1 1
9 31 1 1
11 32 1 6
33 12 1 0
34 13 1 0
35 13 1 0
36 14 1 0
15 37 1 1
38 16 1 0
17 39 1 6
40 18 1 0
19 41 1 6
42 20 1 0
21 43 1 1
44 22 1 0
23 45 1 6
M END
> <ligand_id> (285)
2M4_4END_A_203
> <dft_energy> (285)
-815032.8910022019
$$$$
RDKit 3D
30 30 0 0 0 0 0 0 0 0999 V2000
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2.7910 0.9338 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7640 -3.2766 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3050 -3.4182 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 3 1 0
6 5 1 0
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9 7 1 0
10 9 1 0
10 1 1 0
11 9 1 0
12 11 1 0
13 11 1 0
14 2 1 0
1 15 1 1
3 16 1 6
17 4 1 0
5 18 1 6
19 6 1 0
7 20 1 1
21 8 1 0
9 22 1 6
11 23 1 1
24 12 1 0
25 13 1 0
26 13 1 0
27 13 1 0
28 14 1 0
29 14 1 0
30 14 1 0
M END
> <ligand_id> (286)
2M5_3OAZ_H_237
> <dft_energy> (286)
-480877.4423356131
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
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11 10 1 0
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18 17 1 0
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24 6 1 0
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26 7 1 0
27 11 1 0
28 11 1 0
29 12 1 0
30 12 1 0
31 12 1 0
32 13 1 0
33 13 1 0
34 15 1 0
35 16 1 0
36 17 1 0
37 18 1 0
38 19 1 0
M END
> <ligand_id> (287)
2N0_4PCE_A_302
> <dft_energy> (287)
-495602.22088806995
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (288)
2NJ_4PCI_A_201
> <dft_energy> (288)
-504923.8710799454
$$$$
RDKit 3D
49 52 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 20 -1 25 1
M END
> <ligand_id> (289)
2NK_4NUS_A_1001
> <dft_energy> (289)
-810059.3933108748
$$$$
RDKit 3D
52 55 0 0 0 0 0 0 0 0999 V2000
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4.9245 3.3290 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7086 3.2918 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1558 2.1420 3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8608 2.6531 3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0297 -2.4227 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5483 -4.3316 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0805 -4.0554 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5873 1.6650 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1988 -1.5389 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4509 -3.4127 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4321 -3.0109 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7763 -3.9638 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1212 -0.6207 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8141 -0.3017 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7202 -1.7173 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7032 2.6371 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0109 2.2939 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9672 2.4078 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7727 3.8753 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 7 1 0
9 6 2 0
9 2 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
16 14 1 0
17 16 2 0
18 17 1 0
18 15 1 0
19 17 1 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 1 0
24 23 1 0
25 22 2 0
26 25 1 0
27 26 1 0
28 25 1 0
29 28 2 0
29 20 1 0
30 28 1 0
31 30 1 0
32 3 1 0
33 4 1 0
34 5 1 0
35 8 1 0
36 8 1 0
37 8 1 0
38 11 1 0
39 12 1 0
40 13 1 0
41 19 1 0
42 21 1 0
43 24 1 0
44 24 1 0
45 24 1 0
46 27 1 0
47 27 1 0
48 27 1 0
49 29 1 0
50 31 1 0
51 31 1 0
52 31 1 0
M END
> <ligand_id> (290)
2NR_4NW5_A_1001
> <dft_energy> (290)
-925906.6180457919
$$$$
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
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-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
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-5.4622 2.7663 -0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4078 1.7329 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1959 0.8433 0.0876 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.0548 0.4229 0.1624 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (291)
2NS_4NW6_A_1001
> <dft_energy> (291)
-884384.9582900902
$$$$
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
4.6037 -1.8064 -0.1314 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 -1.0216 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4322 0.0243 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3180 0.8406 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4157 -1.2336 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 -0.4118 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6365 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 1.5231 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1060 2.4215 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1050 2.4234 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2350 0.6358 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3065 -0.4139 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6040 -1.8064 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.2700 0.1841 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 1.6436 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0578 1.8327 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6871 3.1654 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0609 2.9438 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0574 1.8360 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6889 3.1665 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0593 2.9466 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4753 -0.5987 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4470 -2.0481 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3092 1.6450 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2714 0.1858 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5076 -2.4857 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 2 1 0
6 5 2 0
7 6 1 0
7 4 2 0
8 7 1 0
9 8 1 0
10 8 1 0
11 8 1 0
12 11 2 0
13 12 1 0
14 11 1 0
15 14 2 0
16 15 1 0
16 13 2 0
17 16 1 0
18 1 1 0
19 3 1 0
20 4 1 0
21 5 1 0
22 6 1 0
23 9 1 0
24 9 1 0
25 9 1 0
26 10 1 0
27 10 1 0
28 10 1 0
29 12 1 0
30 13 1 0
31 14 1 0
32 15 1 0
33 17 1 0
M END
> <ligand_id> (292)
2OH_2E2R_A_1401
> <dft_energy> (292)
-459460.56371230114
$$$$
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
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-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
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-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
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3 2 2 0
4 3 1 0
5 2 1 0
6 5 2 0
7 6 1 0
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8 7 1 0
9 8 1 0
10 8 1 0
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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
> <ligand_id> (293)
2OH_3UU7_B_1
> <dft_energy> (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
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-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
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0.6876 -3.1655 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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3 2 2 0
4 3 1 0
5 2 1 0
6 5 2 0
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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
> <ligand_id> (294)
2OH_5IT1_B_402
> <dft_energy> (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
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4.7347 -0.5830 0.1188 N 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-5.7914 0.9709 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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-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
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-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
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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
> <ligand_id> (295)
2OQ_4O0X_A_601
> <dft_energy> (295)
-715738.7380776579
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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14 13 1 0
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15 10 1 0
16 13 1 0
17 16 1 0
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31 29 1 0
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39 14 1 0
40 15 1 0
41 16 1 0
42 16 1 0
43 17 1 0
44 21 1 0
45 23 1 0
46 25 1 0
47 28 1 0
M END
> <ligand_id> (296)
2P1_4O15_A_601
> <dft_energy> (296)
-1225404.2575138863
$$$$
RDKit 3D
43 42 0 0 0 0 0 0 0 0999 V2000
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18 1 1 0
2 19 1 1
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21 3 1 0
22 3 1 0
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24 4 1 0
6 25 1 6
26 7 1 0
27 7 1 0
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29 8 1 0
30 8 1 0
10 31 1 1
32 11 1 0
33 11 1 0
34 11 1 0
35 12 1 0
36 12 1 0
14 37 1 1
38 15 1 0
39 15 1 0
40 15 1 0
41 16 1 0
42 16 1 0
43 17 1 0
M END
> <ligand_id> (297)
2Q5_4LUF_A_603
> <dft_energy> (297)
-533116.059273823
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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41 13 1 0
42 14 1 0
43 17 1 0
44 20 1 0
45 21 1 0
46 22 1 0
M END
> <ligand_id> (298)
2QF_4O10_A_601
> <dft_energy> (298)
-1118240.2480829144
$$$$
RDKit 3D
26 28 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (299)
2QU_4OBP_A_403
> <dft_energy> (299)
-524792.893687711
$$$$
RDKit 3D
49 54 0 0 0 0 0 0 0 0999 V2000
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47 29 1 0
48 29 1 0
49 30 1 0
M END
> <ligand_id> (300)
2R4_4O72_A_201
> <dft_energy> (300)
-1031421.3226202793
$$$$
RDKit 3D
58 61 0 0 0 0 0 0 0 0999 V2000
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1.9696 1.3213 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1908 1.8671 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2721 1.2277 2.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 3.3831 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4616 1.5492 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.8015 -0.4116 -0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3529 -3.1572 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8320 1.9213 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3855 1.4695 2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3525 0.1461 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 1.5970 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 3.7896 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0153 3.8697 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1351 3.6274 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 1.9433 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9170 -4.0710 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8780 -2.8320 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0549 -3.0416 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 6 2 0
8 2 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 11 1 0
14 9 2 0
15 14 1 0
15 7 2 0
16 15 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 19 1 0
21 20 1 0
22 20 1 0
23 20 1 0
24 23 1 0
25 24 2 0
26 24 1 0
26 18 2 0
27 26 1 0
27 17 2 0
28 27 1 0
29 3 1 0
30 4 1 0
31 4 1 0
32 5 1 0
33 5 1 0
34 7 1 0
35 10 1 0
36 10 1 0
37 11 1 0
38 12 1 0
39 12 1 0
40 12 1 0
41 13 1 0
42 13 1 0
43 13 1 0
44 14 1 0
45 17 1 0
46 19 1 0
47 19 1 0
48 21 1 0
49 21 1 0
50 21 1 0
51 22 1 0
52 22 1 0
53 22 1 0
54 23 1 0
55 23 1 0
56 28 1 0
57 28 1 0
58 28 1 0
M END
> <ligand_id> (301)
2R6_4O09_A_4000
> <dft_energy> (301)
-748910.773982514
$$$$
RDKit 3D
39 42 0 0 0 0 0 0 0 0999 V2000
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7.3391 -1.6858 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9764 1.5463 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5601 1.9633 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8995 0.1509 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
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8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 8 1 0
14 7 1 0
15 14 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 19 1 0
22 21 2 0
22 16 1 0
23 15 2 0
23 6 1 0
24 5 1 0
25 24 2 0
25 2 1 0
26 3 1 0
27 4 1 0
28 9 1 0
29 10 1 0
30 12 1 0
31 13 1 0
32 14 1 0
33 17 1 0
34 18 1 0
35 20 1 0
36 21 1 0
37 22 1 0
38 24 1 0
39 25 1 0
M END
> <ligand_id> (302)
2RE_4O77_A_201
> <dft_energy> (302)
-696959.8226325765
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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-0.2043 1.1739 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7603 2.1659 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9893 1.2040 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6486 2.9290 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6202 2.9457 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1654 -0.5278 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 -0.5745 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1880 1.3192 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5878 -2.7283 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9120 -1.5851 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
8 3 1 0
9 8 1 0
9 1 2 0
10 6 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 14 1 0
20 17 1 0
21 20 2 0
22 20 2 0
23 20 1 0
24 23 2 0
25 24 1 0
26 25 2 0
27 26 1 0
28 27 2 0
28 23 1 0
29 27 1 0
30 25 1 0
31 1 1 0
32 2 1 0
33 4 1 0
34 5 1 0
35 7 1 0
36 9 1 0
37 12 1 0
38 13 1 0
39 13 1 0
40 15 1 0
41 16 1 0
42 18 1 0
43 19 1 0
44 24 1 0
45 26 1 0
46 28 1 0
M END
> <ligand_id> (303)
2RM_4O0Z_A_601
> <dft_energy> (303)
-1118238.59399212
$$$$
RDKit 3D
39 42 0 0 0 0 0 0 0 0999 V2000
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7 4 1 0
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10 9 2 0
11 10 1 0
11 7 1 0
12 10 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 9 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 18 1 0
24 20 1 0
25 1 1 0
26 2 1 0
27 3 1 0
28 5 1 0
29 6 1 0
30 11 1 0
31 13 1 0
32 14 1 0
33 16 1 0
34 17 1 0
35 19 1 0
36 21 1 0
37 22 1 0
38 23 1 0
39 24 1 0
M END
> <ligand_id> (304)
2RN_4O7E_A_201
> <dft_energy> (304)
-634646.9912516288
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
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-4.3391 1.5915 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8452 -0.7084 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5306 1.3542 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4232 2.5580 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 1 1 0
6 2 1 0
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9 8 2 0
9 3 1 0
10 9 1 0
11 7 1 0
12 10 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 13 1 0
19 11 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 11 1 0
24 1 1 0
25 24 1 0
26 5 1 0
27 8 1 0
28 10 1 0
29 12 1 0
30 12 1 0
31 14 1 0
32 16 1 0
33 17 1 0
34 18 1 0
35 19 1 0
36 20 1 0
37 21 1 0
38 22 1 0
39 23 1 0
40 24 1 0
41 24 1 0
42 25 1 0
M END
> <ligand_id> (305)
2SC_2R3O_A_501
> <dft_energy> (305)
-680211.695042331
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
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12 11 2 0
13 12 1 0
14 11 1 0
15 14 2 0
16 15 1 0
16 13 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 17 1 0
21 20 2 0
22 21 1 0
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23 22 1 0
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25 24 1 0
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23 29 1 6
30 1 1 0
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32 4 1 0
33 4 1 0
34 6 1 0
35 12 1 0
36 13 1 0
37 14 1 0
38 15 1 0
39 18 1 0
40 19 1 0
41 20 1 0
42 21 1 0
43 28 1 0
44 28 1 0
45 28 1 0
46 29 1 0
M END
> <ligand_id> (306)
2UX_4OP2_B_701
> <dft_energy> (306)
-1133474.9610192273
$$$$
RDKit 3D
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48 23 1 0
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60 31 1 0
61 34 1 0
62 35 1 0
63 35 1 0
64 35 1 0
M END
> <ligand_id> (307)
2V2_4OTQ_A_701
> <dft_energy> (307)
-970721.5137517758
$$$$
RDKit 3D
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M END
> <ligand_id> (308)
2VY_4POP_A_201
> <dft_energy> (308)
-692361.8655515292
$$$$
RDKit 3D
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49 28 1 0
50 29 1 0
51 30 1 0
M END
> <ligand_id> (309)
2W1_4PHW_B_807
> <dft_energy> (309)
-827089.3317632277
$$$$
RDKit 3D
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12 11 1 0
13 12 1 0
14 13 1 0
14 12 1 0
15 11 1 0
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26 3 1 0
27 24 2 0
27 4 1 0
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29 6 2 0
29 28 1 0
30 7 1 0
30 6 1 0
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31 6 1 0
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32 18 1 0
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44 16 1 0
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18 47 1 6
48 19 1 0
49 19 1 0
50 22 1 0
51 25 1 0
52 27 1 0
53 28 1 0
54 29 1 0
55 32 1 0
56 32 1 0
M END
> <ligand_id> (310)
2W4_4PIV_B_2205
> <dft_energy> (310)
-886534.5685969624
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
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28 10 1 0
29 12 1 0
30 13 1 0
31 16 1 0
32 17 1 0
33 20 1 0
34 21 1 0
35 21 1 0
36 22 1 0
37 22 1 0
M END
> <ligand_id> (311)
2WF_4PTE_A_501
> <dft_energy> (311)
-586780.3570219222
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
1.2572 -2.8749 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
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29 11 1 0
30 14 1 0
31 15 1 0
32 18 1 0
33 19 1 0
34 19 1 0
35 20 1 0
36 20 1 0
37 23 1 0
38 23 1 0
M END
> <ligand_id> (312)
2WG_4PTG_A_501
> <dft_energy> (312)
-678241.3005518854
$$$$
RDKit 3D
34 34 0 0 0 0 0 0 0 0999 V2000
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14 13 1 0
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1 18 1 6
19 2 1 0
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5 22 1 6
23 6 1 0
7 24 1 1
25 9 1 0
26 9 1 0
27 10 1 0
28 16 1 0
29 10 1 0
11 30 1 1
31 12 1 0
32 12 1 0
33 13 1 0
34 13 1 0
M END
> <ligand_id> (313)
2WP_4OJT_A_301
> <dft_energy> (313)
-789498.801861258
$$$$
RDKit 3D
54 56 0 0 0 0 0 0 0 0999 V2000
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6 1 1 0
7 5 1 0
8 7 1 0
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11 10 1 0
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16 11 1 0
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20 19 1 0
21 20 1 0
22 21 1 0
22 17 1 0
23 22 1 0
24 21 1 0
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36 9 1 0
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11 38 1 6
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13 40 1 1
41 14 1 0
42 15 1 0
17 43 1 6
44 18 1 0
45 18 1 0
20 46 1 1
21 47 1 6
22 48 1 6
49 23 1 0
50 24 1 0
51 25 1 0
52 26 1 0
53 27 1 0
54 28 1 0
M END
> <ligand_id> (314)
2WS_4L4P_A_401
> <dft_energy> (314)
-982798.5734750332
$$$$
RDKit 3D
54 56 0 0 0 0 0 0 0 0999 V2000
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20 46 1 1
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22 48 1 6
49 23 1 0
50 24 1 0
51 25 1 0
52 26 1 0
53 27 1 0
54 28 1 0
M END
> <ligand_id> (315)
2WS_4PVI_A_601
> <dft_energy> (315)
-982789.3483018803
$$$$
RDKit 3D
52 56 0 0 0 0 0 0 0 0999 V2000
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46 25 1 0
47 26 1 0
48 26 1 0
49 27 1 0
50 27 1 0
51 30 1 0
52 31 1 0
M END
> <ligand_id> (316)
2WY_4PX2_B_701
> <dft_energy> (316)
-1102681.6960554938
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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31 12 1 0
32 14 1 0
33 16 1 0
34 17 1 0
35 19 1 0
M END
> <ligand_id> (317)
2XD_4Q0N_G_803
> <dft_energy> (317)
-562198.9037408456
$$$$
RDKit 3D
51 53 0 0 0 0 0 0 0 0999 V2000
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12 6 1 0
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44 20 1 0
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46 20 1 0
47 26 1 0
48 26 1 0
49 27 1 0
50 29 1 0
51 29 1 0
M END
> <ligand_id> (318)
2Y7_4Q1E_A_302
> <dft_energy> (318)
-1291866.6249681702
$$$$
RDKit 3D
39 39 0 0 0 0 0 0 0 0999 V2000
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25 7 1 0
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27 8 1 0
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29 9 1 0
30 9 1 0
31 10 1 0
13 32 1 1
14 33 1 1
34 15 1 0
35 15 1 0
36 15 1 0
37 16 1 0
38 17 1 0
39 18 1 0
M END
> <ligand_id> (319)
2YC_4Q3A_A_904
> <dft_energy> (319)
-539952.8162754967
$$$$
RDKit 3D
39 39 0 0 0 0 0 0 0 0999 V2000
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33 14 1 0
34 15 1 0
35 16 1 0
36 17 1 0
37 17 1 0
38 18 1 0
39 18 1 0
M END
> <ligand_id> (320)
2YF_4Q3B_A_904
> <dft_energy> (320)
-539955.9770676905
$$$$
RDKit 3D
42 46 0 0 0 0 0 0 0 0999 V2000
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-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
> <ligand_id> (321)
2YQ_4PJT_C_1104
> <dft_energy> (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
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-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
> <ligand_id> (322)
2YY_4Q8W_A_402
> <dft_energy> (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
> <ligand_id> (323)
2ZI_4UFU_A_2165
> <dft_energy> (323)
-691140.3293187815
$$$$
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
2.8459 1.3864 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5190 0.2165 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 -0.7127 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1128 -0.0822 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7054 -1.4240 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6287 -1.7581 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 -0.7202 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 -0.7546 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3061 0.4841 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2765 1.3758 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2130 0.9751 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4703 -2.1850 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9565 -2.7840 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3332 0.7946 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3420 2.3800 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5663 1.9945 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 2 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 1 0
11 7 1 0
12 11 2 0
12 4 1 0
13 5 1 0
14 6 1 0
15 9 1 0
16 10 1 0
17 12 1 0
M CHG 2 2 1 3 -1
M END
> <ligand_id> (324)
2ZM_4MSA_A_900
> <dft_energy> (324)
-366954.7007427468
$$$$
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
-2.8459 -1.3864 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5190 -0.2165 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2984 0.7127 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1127 0.0822 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7054 1.4239 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6286 1.7581 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 0.7202 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9253 0.7546 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3061 -0.4841 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2765 -1.3757 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 -0.6343 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 -0.9751 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4703 2.1850 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9565 2.7840 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3333 -0.7945 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 -2.3800 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5663 -1.9945 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 2 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 1 0
11 7 1 0
12 11 2 0
12 4 1 0
13 5 1 0
14 6 1 0
15 9 1 0
16 10 1 0
17 12 1 0
M CHG 2 2 1 3 -1
M END
> <ligand_id> (325)
2ZM_4N9C_A_601
> <dft_energy> (325)
-366954.76697188796
$$$$
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
> <ligand_id> (326)
30X_3G8O_A_1
> <dft_energy> (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
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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
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5.5883 -2.1757 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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4.6629 0.1547 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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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
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18 5 1 0
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19 9 1 0
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20 16 2 0
20 2 1 0
20 10 1 0
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21 3 1 0
22 9 1 0
22 6 1 0
22 1 1 0
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24 2 1 0
25 1 1 0
26 1 1 0
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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
> <ligand_id> (327)
311_3CH6_D_603
> <dft_energy> (327)
-665989.8190559545
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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0.5514 -2.1667 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1264 0.8508 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8883 -1.2990 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5473 0.1157 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4132 1.6659 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3043 -2.2810 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0
5 4 1 0
6 3 1 0
7 6 2 0
8 7 1 0
8 5 2 0
9 8 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
16 15 1 0
18 16 1 0
18 9 1 0
19 16 2 0
20 10 1 0
20 9 2 0
21 17 1 0
21 3 1 0
21 2 2 0
21 1 2 0
22 4 1 0
23 5 1 0
24 6 1 0
25 7 1 0
26 11 1 0
27 12 1 0
28 13 1 0
29 14 1 0
30 17 1 0
31 17 1 0
32 18 1 0
M END
> <ligand_id> (328)
31F_4BUT_B_3165
> <dft_energy> (328)
-833947.6367302313
$$$$
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
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-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
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7.0531 1.1896 1.9039 F 0 0 0 0 0 0 0 0 0 0 0 0
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8.6385 1.0529 0.4662 F 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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2.6327 0.4292 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
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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
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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
> <ligand_id> (329)
31W_4PMP_A_801
> <dft_energy> (329)
-1144917.2627381922
$$$$
RDKit 3D
54 58 0 0 0 0 0 0 0 0999 V2000
3.4137 2.5510 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5179 3.7401 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3779 1.2284 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0869 -3.2268 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8219 2.4276 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0307 4.6779 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4492 1.0872 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8139 0.5087 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.4180 3.2876 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0830 -1.0647 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 3 1 0
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10 9 1 0
13 11 1 0
16 15 1 0
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17 15 1 0
17 14 1 0
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18 5 1 0
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19 5 1 0
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21 13 2 0
22 11 1 0
23 22 1 0
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24 2 2 0
25 2 1 0
25 1 2 0
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26 1 1 0
27 26 1 0
28 27 2 0
28 4 1 0
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29 1 1 0
30 28 1 0
30 6 1 0
31 10 2 0
31 7 1 0
31 6 1 0
32 2 1 0
33 4 1 0
34 6 1 0
35 6 1 0
36 7 1 0
37 8 1 0
38 9 1 0
39 10 1 0
40 12 1 0
41 13 1 0
42 14 1 0
43 14 1 0
44 15 1 0
45 15 1 0
46 16 1 0
47 16 1 0
48 18 1 0
49 18 1 0
50 20 1 0
51 21 1 0
52 22 1 0
53 29 1 0
54 30 1 0
M END
> <ligand_id> (330)
31Y_4PMT_A_801
> <dft_energy> (330)
-846972.9354150745
$$$$
RDKit 3D
48 52 0 0 0 0 0 0 0 0999 V2000
4.1491 0.3437 -1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8328 0.4482 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4444 -0.2951 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3469 -1.1194 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5972 -1.7141 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6894 2.6966 2.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 3.5439 1.6483 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.9069 3.0736 3.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5475 -2.9882 2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 1 0
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6 1 1 0
7 5 1 0
8 4 1 0
9 8 2 0
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10 3 1 0
10 11 1 6
12 11 2 0
13 12 1 0
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15 14 1 0
16 15 2 0
16 11 1 0
17 15 1 0
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19 18 1 0
20 19 2 0
21 20 1 0
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22 17 1 0
23 10 1 0
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28 23 1 0
29 27 1 0
30 29 1 0
31 29 1 0
32 8 1 0
33 1 1 0
34 2 1 0
35 6 1 0
36 12 1 0
37 13 1 0
38 14 1 0
39 16 1 0
40 18 1 0
41 20 1 0
42 22 1 0
43 24 1 0
44 25 1 0
45 28 1 0
46 29 1 0
47 32 1 0
48 32 1 0
M END
> <ligand_id> (331)
32D_4B05_A_1391
> <dft_energy> (331)
-940340.5719406103
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
2.1407 0.4866 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
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4 2 2 0
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6 1 2 0
7 1 1 0
8 5 2 0
9 8 1 0
9 7 2 0
10 2 1 0
11 8 1 0
12 11 3 0
13 6 1 0
14 3 1 0
15 10 1 0
16 15 1 0
17 15 1 0
18 14 1 0
19 17 1 0
20 19 1 0
20 16 1 0
21 9 1 0
22 10 1 0
23 12 1 0
24 14 1 0
25 14 1 0
26 15 1 0
27 16 1 0
28 16 1 0
29 17 1 0
30 17 1 0
31 18 1 0
32 18 1 0
33 18 1 0
34 19 1 0
35 19 1 0
36 20 1 0
37 20 1 0
M CHG 2 7 1 13 -1
M END
> <ligand_id> (332)
32V_4PM0_A_503
> <dft_energy> (332)
-765632.5635309708
$$$$
RDKit 3D
51 55 0 0 0 0 0 0 0 0999 V2000
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1.1690 -4.1767 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8650 -1.5686 -2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8453 -2.5295 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0269 5.2273 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 3 1 0
7 2 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
12 7 1 0
13 4 1 0
14 13 2 0
14 1 1 0
15 13 1 0
16 15 2 0
17 15 1 0
18 16 1 0
19 17 2 0
20 19 1 0
20 18 2 0
22 21 1 0
23 22 1 0
24 5 2 0
25 6 1 0
25 5 1 0
26 6 2 0
27 19 1 0
28 8 1 0
29 28 1 0
30 21 1 0
30 16 1 0
30 14 1 0
31 23 1 0
32 1 1 0
33 9 1 0
34 10 1 0
35 11 1 0
36 12 1 0
37 17 1 0
38 18 1 0
39 20 1 0
40 21 1 0
41 21 1 0
42 22 1 0
43 22 1 0
44 23 1 0
45 23 1 0
46 25 1 0
47 27 1 0
48 29 1 0
49 29 1 0
50 29 1 0
51 31 1 0
M END
> <ligand_id> (333)
330_2IO6_A_901
> <dft_energy> (333)
-886835.2814332497
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
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13 11 1 0
14 5 1 0
15 8 1 0
16 9 1 0
17 13 1 0
18 13 1 0
M CHG 2 2 1 3 -1
M END
> <ligand_id> (334)
33E_4TKI_A_1203
> <dft_energy> (334)
-566674.3894480573
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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0.8572 2.0991 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1813 2.8059 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8836 1.7749 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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12 6 1 0
12 1 1 0
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14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 13 1 0
18 15 1 0
19 18 1 0
20 19 1 0
21 20 1 0
21 16 1 0
22 2 1 0
23 2 1 0
3 24 1 1
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27 5 1 0
28 5 1 0
6 29 1 6
30 7 1 0
31 7 1 0
32 8 1 0
12 33 1 1
13 34 1 6
35 14 1 0
16 36 1 1
37 17 1 0
38 17 1 0
39 18 1 0
40 18 1 0
41 20 1 0
42 20 1 0
43 21 1 0
44 21 1 0
M END
> <ligand_id> (335)
33V_4QHC_A_401
> <dft_energy> (335)
-1064424.1967307054
$$$$
RDKit 3D
48 51 0 0 0 0 0 0 0 0999 V2000
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4.0437 2.1432 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8437 0.9815 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 14 1 0
16 1 1 0
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18 17 1 0
19 18 2 0
20 19 1 0
20 16 2 0
21 18 1 0
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27 22 1 0
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31 2 1 0
32 9 1 0
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34 12 1 0
35 13 1 0
36 15 1 0
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39 21 1 0
40 21 1 0
41 21 1 0
42 23 1 0
43 24 1 0
44 26 1 0
45 27 1 0
46 29 1 0
47 29 1 0
48 29 1 0
M END
> <ligand_id> (336)
34M_3UDD_A_1
> <dft_energy> (336)
-1049243.050461476
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
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3.6535 -2.1467 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4826 -0.0742 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5373 1.9051 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3215 3.2102 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2902 2.3247 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 1 0
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8 5 2 0
8 2 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 1 0
14 11 1 0
15 14 2 0
16 10 1 0
17 16 2 0
17 15 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 20 2 0
22 21 1 0
22 2 2 0
23 20 1 0
23 2 1 0
24 3 1 0
24 1 1 0
25 1 1 0
25 4 1 0
26 1 1 0
27 1 1 0
28 5 1 0
29 6 1 0
30 7 1 0
31 13 1 0
32 13 1 0
33 13 1 0
34 14 1 0
35 15 1 0
36 16 1 0
37 18 1 0
38 18 1 0
M END
> <ligand_id> (337)
34O_3F7Z_A_3000
> <dft_energy> (337)
-981967.6143877627
$$$$
RDKit 3D
42 46 0 0 0 0 0 0 0 0999 V2000
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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
> <ligand_id> (338)
35F_3E7O_A_1
> <dft_energy> (338)
-784630.8165799311
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
-0.8385 -2.1846 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8349 0.7483 1.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8101 1.8139 0.9622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 -1.2774 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5731 -1.0102 -0.8306 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5884 -0.0340 -1.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3367 -0.3089 1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4712 1.4070 -0.5130 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8846 0.3749 -1.7625 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4168 -2.1183 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3521 2.0329 -0.3672 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3102 -1.1329 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 -0.2263 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0911 0.9213 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5066 -0.0683 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6345 -1.3115 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6112 -0.6783 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3198 0.8015 0.1456 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1029 0.9905 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5301 -2.9445 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5543 1.4048 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8442 -1.6690 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6178 0.4029 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6367 2.1957 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6306 0.9596 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3170 2.3964 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 -2.8188 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6867 -0.7753 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 -2.3455 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6299 -0.7528 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5563 -1.2064 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1543 1.3348 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 2 0
7 4 1 0
10 1 1 0
12 10 2 0
12 5 1 0
13 12 1 0
13 7 2 0
13 2 1 0
14 3 2 0
14 2 1 0
15 14 1 0
15 6 2 0
15 5 1 0
16 4 1 0
17 16 1 0
18 17 1 0
18 8 1 0
19 18 1 0
19 11 1 0
19 9 2 0
20 1 1 0
21 2 1 0
22 5 1 0
23 7 1 0
24 11 1 0
25 8 1 0
26 8 1 0
27 10 1 0
28 16 1 0
29 16 1 0
30 17 1 0
31 17 1 0
18 32 1 1
M END
> <ligand_id> (339)
35K_4QF9_B_301
> <dft_energy> (339)
-584194.155060249
$$$$
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
> <ligand_id> (340)
35X_4QP9_A_401
> <dft_energy> (340)
-619124.2749995725
$$$$
RDKit 3D
25 25 0 0 0 0 0 0 0 0999 V2000
5.1879 -0.2678 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6767 -0.3482 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9787 -0.4364 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5712 -0.6040 0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8469 0.5078 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3259 1.6165 0.2434 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5964 0.2218 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1068 -1.0750 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 -1.2951 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3269 -0.2202 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6485 -0.4827 -0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8207 1.0764 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4666 1.2926 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6699 -0.2043 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4609 0.6119 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5649 -1.1488 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4095 -1.2262 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3123 0.5385 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1745 0.4712 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3176 -1.3135 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 -1.9045 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 -2.2907 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1403 0.3386 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4940 1.9105 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0587 2.2913 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 10 1 0
13 12 2 0
13 7 1 0
14 1 1 0
15 1 1 0
16 1 1 0
17 2 1 0
18 2 1 0
19 3 1 0
20 3 1 0
21 8 1 0
22 9 1 0
23 11 1 0
24 12 1 0
25 13 1 0
M END
> <ligand_id> (341)
36M_4TV1_A_601
> <dft_energy> (341)
-385544.3364714704
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
0.9802 -3.9696 -0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 -3.0477 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4022 -1.8700 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0739 -0.7586 0.4332 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0151 0.4348 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2241 0.4104 0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2458 1.5377 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7856 2.8494 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7207 -0.1388 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5349 -0.6936 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8893 1.2277 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 2.0535 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4680 1.4943 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6452 0.1341 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9059 -0.4662 0.1513 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1396 0.0994 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3334 1.2722 -0.2312 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2535 -0.9193 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1942 -1.5254 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4651 -2.1185 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2162 -1.1488 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4427 3.5470 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8712 2.7690 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4837 3.2176 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6641 -1.7498 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0801 3.1082 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3342 2.1153 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 -1.4613 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2083 -0.4219 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1400 -1.6973 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2325 -1.3784 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 3 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 7 1 0
9 4 1 0
10 9 1 0
11 9 2 0
11 7 1 0
12 11 1 0
13 12 2 0
14 13 1 0
14 10 2 0
15 14 1 0
16 15 1 0
17 16 2 0
18 16 1 0
19 3 1 0
20 3 1 0
4 21 1 1
22 8 1 0
23 8 1 0
24 8 1 0
25 10 1 0
26 12 1 0
27 13 1 0
28 15 1 0
29 18 1 0
30 18 1 0
31 18 1 0
M END
> <ligand_id> (342)
372_4GR9_B_304
> <dft_energy> (342)
-513629.3397548219
$$$$
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
> <ligand_id> (343)
381_4MS1_A_501
> <dft_energy> (343)
-590698.8904975447
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
4.9360 0.7193 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5094 0.3011 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2241 -0.8716 0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 1.1852 -0.6370 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1709 0.9820 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4472 1.8290 -1.1061 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8658 -0.3006 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9056 -1.1497 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4164 -2.3087 0.7286 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0513 -2.2570 0.6462 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3005 -1.0849 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6882 -0.7073 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5604 -1.5836 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8587 -1.2000 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2843 0.0685 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4365 0.9442 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1336 0.5647 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2537 1.3118 1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 2.6477 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1055 1.6174 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5645 -0.0827 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1998 0.9346 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8697 2.0758 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1969 -2.5606 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5305 -1.8818 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2916 0.3841 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8003 1.9215 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7657 3.2168 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 2.7121 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7180 3.0598 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 7 2 0
8 3 1 0
9 8 1 0
10 9 1 0
11 10 2 0
11 7 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 17 1 0
19 18 1 0
20 1 1 0
21 1 1 0
22 1 1 0
23 4 1 0
24 13 1 0
25 14 1 0
26 15 1 0
27 16 1 0
28 19 1 0
29 19 1 0
30 19 1 0
M END
> <ligand_id> (344)
38B_4TX6_B_401
> <dft_energy> (344)
-560072.8277500628
$$$$
RDKit 3D
48 51 0 0 0 0 0 0 0 0999 V2000
-2.9161 -1.8317 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0522 -1.5828 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6474 -1.7483 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9089 2.2928 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4429 4.0325 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2372 5.0763 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0561 0.6422 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 1.6861 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0653 4.9722 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1945 4.3404 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6672 -1.3131 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6483 -2.7250 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3911 -2.8083 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5562 -1.3281 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 1 1 0
7 6 1 0
8 7 1 0
9 8 2 0
10 8 1 0
11 10 1 0
12 11 2 0
12 9 1 0
13 12 1 0
13 1 1 0
15 5 2 0
15 4 1 0
16 15 1 0
17 16 1 0
18 17 2 0
19 18 1 0
20 17 1 0
21 20 2 0
22 21 1 0
22 19 2 0
23 22 1 0
24 14 1 0
24 6 1 0
25 23 1 0
26 14 1 0
26 7 1 0
27 25 3 0
28 2 1 0
29 3 1 0
30 6 1 0
31 6 1 0
32 7 1 0
33 9 1 0
34 10 1 0
35 13 1 0
36 14 1 0
37 14 1 0
38 16 1 0
39 18 1 0
40 19 1 0
41 20 1 0
42 21 1 0
43 23 1 0
44 23 1 0
45 24 1 0
46 24 1 0
47 26 1 0
48 26 1 0
M END
> <ligand_id> (345)
38R_4BGQ_A_1000
> <dft_energy> (345)
nan
$$$$
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
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-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
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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
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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
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-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
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-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
> <ligand_id> (346)
39P_3MVM_A_361
> <dft_energy> (346)
-917490.1580584815
$$$$
RDKit 3D
35 38 0 0 0 0 0 0 0 0999 V2000
2.0680 0.0510 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 -0.9106 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2865 -2.0052 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1053 -2.9772 0.9718 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8184 -2.1199 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9835 -1.1519 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 -0.0609 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 1.0031 -1.1224 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5284 1.2508 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3012 2.3198 -1.0727 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7075 3.2580 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1322 4.3706 -0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4375 -3.1370 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0778 -2.9561 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5115 -1.7060 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7779 0.8996 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2707 -0.8140 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3634 -2.7764 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1227 -2.9709 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6248 -1.2492 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4071 0.7502 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1909 2.4931 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1103 1.6444 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3064 0.0321 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2917 -2.1905 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8788 -4.1144 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4537 -3.7938 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4503 -1.5708 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 3 2 0
6 5 1 0
7 6 2 0
7 1 1 0
8 7 1 0
9 8 1 0
10 8 1 0
11 10 1 0
12 11 2 0
13 11 1 0
13 9 1 0
14 13 2 0
15 14 1 0
16 15 1 0
16 9 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 17 1 0
23 1 1 0
24 2 1 0
25 4 1 0
26 5 1 0
27 6 1 0
8 28 1 6
29 10 1 0
30 15 1 0
31 18 1 0
32 19 1 0
33 20 1 0
34 21 1 0
35 22 1 0
M END
> <ligand_id> (347)
3A8_4U0F_A_302
> <dft_energy> (347)
-609326.841427692
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
-2.7688 1.4393 0.2353 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7977 0.4794 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4483 0.8278 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1380 -0.8696 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1534 -1.8312 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1858 -1.4813 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5397 -0.1405 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9568 0.3230 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2968 1.4152 -0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8551 -0.5658 0.4711 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7018 1.2000 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4959 2.3905 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 1.8635 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1805 -1.1542 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4344 -2.8687 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9395 -2.2445 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 -0.2848 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5705 -1.4197 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 3 1 0
8 7 1 0
9 8 2 0
10 8 1 0
11 1 1 0
12 1 1 0
13 3 1 0
14 4 1 0
15 5 1 0
16 6 1 0
17 10 1 0
18 10 1 0
M END
> <ligand_id> (348)
3AB_3HKV_B_1
> <dft_energy> (348)
-286542.8996266582
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
2.7689 1.4392 -0.2363 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7977 0.4794 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4484 0.8280 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1379 -0.8696 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1533 -1.8311 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1858 -1.4811 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5397 -0.1403 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9568 0.3229 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2976 1.4142 0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8543 -0.5655 -0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7018 1.1999 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4961 2.3904 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 1.8637 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1805 -1.1542 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4343 -2.8685 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9397 -2.2440 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8185 -0.2842 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5684 -1.4172 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 3 1 0
8 7 1 0
9 8 2 0
10 8 1 0
11 1 1 0
12 1 1 0
13 3 1 0
14 4 1 0
15 5 1 0
16 6 1 0
17 10 1 0
18 10 1 0
M END
> <ligand_id> (349)
3AB_3KCZ_B_1
> <dft_energy> (349)
-286542.9432593083
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
-2.7689 1.4392 -0.2351 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7977 0.4793 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4484 0.8279 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1380 -0.8697 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1533 -1.8313 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1858 -1.4813 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5397 -0.1405 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9567 0.3231 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2967 1.4155 0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 -0.5662 -0.4700 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4959 2.3904 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7018 1.2000 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1528 1.8636 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1805 -1.1543 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4342 -2.8688 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9396 -2.2444 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8192 -0.2841 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5706 -1.4190 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 3 1 0
8 7 1 0
9 8 2 0
10 8 1 0
11 1 1 0
12 1 1 0
13 3 1 0
14 4 1 0
15 5 1 0
16 6 1 0
17 10 1 0
18 10 1 0
M END
> <ligand_id> (350)
3AB_3SE2_C_4
> <dft_energy> (350)
-286542.8467157361
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
2.7689 -1.4392 0.2368 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7977 -0.4795 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4484 -0.8281 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1379 0.8695 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1533 1.8310 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 1.4810 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5397 0.1403 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9568 -0.3229 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2980 -1.4134 -0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8539 0.5650 0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7016 -1.2006 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4955 -2.3905 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 -1.8637 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1804 1.1541 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 2.8684 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9398 2.2438 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8182 0.2841 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5677 1.4165 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 3 1 0
8 7 1 0
9 8 2 0
10 8 1 0
11 1 1 0
12 1 1 0
13 3 1 0
14 4 1 0
15 5 1 0
16 6 1 0
17 10 1 0
18 10 1 0
M END
> <ligand_id> (351)
3AB_4PML_A_1202
> <dft_energy> (351)
-286542.92674338305
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (352)
3AB_5N3Q_A_402
> <dft_energy> (352)
-286542.5920443427
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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29 14 1 0
30 14 1 0
31 16 1 0
M END
> <ligand_id> (353)
3AD_3ONF_A_504
> <dft_energy> (353)
-557823.205059375
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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26 7 1 0
8 27 1 6
28 10 1 0
29 14 1 0
30 14 1 0
31 16 1 0
M END
> <ligand_id> (354)
3AD_6F3P_C_502
> <dft_energy> (354)
-557822.9806816296
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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31 16 1 0
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33 20 1 0
34 20 1 0
M END
> <ligand_id> (355)
3BH_3FZH_A_401
> <dft_energy> (355)
-639832.8474016655
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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9 29 1 1
30 13 1 0
31 16 1 0
32 16 1 0
33 20 1 0
34 20 1 0
M END
> <ligand_id> (356)
3BH_6DFM_B_501
> <dft_energy> (356)
-639825.3207291546
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
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16 6 1 0
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19 10 1 0
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M END
> <ligand_id> (357)
3BO_6ELG_B_201
> <dft_energy> (357)
-311073.30005826236
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
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21 13 1 0
22 13 1 0
23 14 1 0
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M END
> <ligand_id> (358)
3C2_4U4X_A_801
> <dft_energy> (358)
-643088.342913077
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
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-2.9926 -0.0387 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 0.5942 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 2.6622 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8595 3.0580 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 4.0402 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6061 4.0493 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4573 0.5083 -2.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7121 -3.2544 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6016 -3.3327 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1405 -0.3682 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7624 2.4356 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1940 1.6717 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0
5 4 1 0
6 5 1 0
6 2 1 0
7 4 1 0
10 9 1 0
10 8 2 0
10 3 1 0
11 8 1 0
12 11 1 0
12 3 2 0
13 7 1 0
13 2 1 0
13 1 1 0
14 1 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 1 1 0
19 17 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 16 1 0
23 19 1 0
24 2 1 0
25 2 1 0
4 26 1 1
27 5 1 0
28 5 1 0
29 6 1 0
30 6 1 0
31 7 1 0
32 7 1 0
33 8 1 0
34 9 1 0
35 9 1 0
36 9 1 0
37 11 1 0
38 14 1 0
39 15 1 0
40 21 1 0
41 23 1 0
42 23 1 0
M END
> <ligand_id> (359)
3C8_4U41_A_401
> <dft_energy> (359)
-630727.8728539037
$$$$
RDKit 3D
34 34 0 0 0 0 0 0 0 0999 V2000
-1.0126 0.6215 -1.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.2911 1.7065 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9051 -0.5275 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2604 1.0964 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8639 -1.1459 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1931 -1.7646 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 -0.8957 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5127 -0.5184 0.6773 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4425 -1.9437 0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9045 -0.3908 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2733 1.3817 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9390 -0.6369 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5306 1.6234 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2417 1.2061 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8621 -1.1070 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5770 -2.1971 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 -1.7651 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4656 -2.6182 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 -0.8553 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3839 -1.0781 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1533 0.3460 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4696 -0.3531 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8501 -2.9402 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9548 -0.8103 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0
7 5 1 0
8 6 1 0
9 7 1 0
12 10 1 0
13 11 1 0
13 10 1 0
13 3 1 0
14 12 1 0
14 9 1 0
14 8 1 0
15 11 1 0
15 4 1 0
15 2 2 0
15 1 2 0
16 3 1 0
17 5 1 0
18 5 1 0
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 8 1 0
24 8 1 0
25 9 1 0
26 9 1 0
27 10 1 0
28 10 1 0
29 11 1 0
30 11 1 0
31 12 1 0
32 12 1 0
13 33 1 1
34 14 1 0
M CHG 2 4 -1 12 1
M END
> <ligand_id> (360)
3CX_3Q7F_B_522
> <dft_energy> (360)
-695759.8358381934
$$$$
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
> <ligand_id> (361)
3CX_4Z7X_A_501
> <dft_energy> (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
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15 4 1 0
15 2 2 0
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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
> <ligand_id> (362)
3CX_5M82_A_702
> <dft_energy> (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
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-1.0807 -1.3889 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1046 -1.1875 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (363)
3CZ_3CZR_A_293
> <dft_energy> (363)
-1054648.36871841
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
-1.7713 2.3458 0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2258 -1.2234 -0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 -0.1355 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7362 1.1485 0.2653 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7980 1.9328 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0706 1.5965 0.2583 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3953 0.3135 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0669 -2.2887 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3783 2.3609 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4829 -2.3236 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5948 2.9837 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9442 -0.9765 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3870 0.7015 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6916 -3.2838 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2271 0.1443 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0350 -1.3953 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4778 0.8173 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0682 -1.7285 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 1 0
13 11 2 0
13 7 1 0
14 13 1 0
15 14 2 0
15 6 1 0
16 5 1 0
17 16 1 0
17 3 1 0
18 17 1 0
19 1 1 0
20 2 1 0
21 2 1 0
3 22 1 6
5 23 1 6
24 9 1 0
25 12 1 0
26 12 1 0
27 15 1 0
28 16 1 0
29 16 1 0
17 30 1 1
31 18 1 0
M END
> <ligand_id> (364)
3D1_1S2G_A_1168
> <dft_energy> (364)
-557824.1503419346
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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-0.7371 -1.1496 0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.8582 0.6550 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1696 0.0677 0.6369 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2471 0.9628 0.7120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8703 -1.9572 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8701 -1.9197 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 -2.3633 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6187 -0.0771 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4832 2.3221 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5968 -2.9845 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9437 0.9790 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6906 3.2836 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2289 -0.1430 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0351 1.3980 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4810 -0.8132 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0660 1.7307 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 1 0
13 11 2 0
13 7 1 0
14 13 1 0
15 14 2 0
15 6 1 0
16 5 1 0
17 16 1 0
17 3 1 0
18 17 1 0
19 1 1 0
20 2 1 0
21 2 1 0
3 22 1 6
5 23 1 6
24 9 1 0
25 12 1 0
26 12 1 0
27 15 1 0
28 16 1 0
29 16 1 0
17 30 1 1
31 18 1 0
M END
> <ligand_id> (365)
3D1_4Q7F_A_603
> <dft_energy> (365)
-557824.8972134395
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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19 1 1 0
20 2 1 0
21 2 1 0
3 22 1 1
5 23 1 1
24 9 1 0
25 12 1 0
26 12 1 0
27 15 1 0
28 16 1 0
29 16 1 0
17 30 1 6
31 18 1 0
M END
> <ligand_id> (366)
3D1_5M67_C_503
> <dft_energy> (366)
-557823.0349406783
$$$$
RDKit 3D
25 27 0 0 0 0 0 0 0 0999 V2000
2.8540 -1.3733 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7522 1.1729 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 0.9692 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4405 1.4263 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5383 -2.4105 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9990 0.1000 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1533 2.1745 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6855 1.7898 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3766 -1.6782 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 3.2017 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
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17 1 1 0
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20 6 1 0
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22 9 1 0
23 10 1 0
24 12 1 0
25 15 1 0
M END
> <ligand_id> (367)
3D8_4U43_A_401
> <dft_energy> (367)
-438507.0427590534
$$$$
RDKit 3D
34 35 0 0 0 0 0 0 0 0999 V2000
-2.4770 -0.5638 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2570 -0.2886 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1036 1.6700 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
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27 10 1 0
28 10 1 0
29 10 1 0
30 13 1 0
31 14 1 0
32 15 1 0
33 16 1 0
34 17 1 0
M END
> <ligand_id> (368)
3DE_1Y2C_A_1003
> <dft_energy> (368)
-504295.05292353366
$$$$
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
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12 1 1 0
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14 5 1 0
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16 6 1 0
17 7 1 0
18 8 1 0
19 11 1 0
20 11 1 0
21 11 1 0
M END
> <ligand_id> (369)
3DM_3VXJ_A_503
> <dft_energy> (369)
-336895.57230672747
$$$$
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
0.4026 -1.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9 2 1 0
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12 1 1 0
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14 5 1 0
15 5 1 0
16 6 1 0
17 7 1 0
18 8 1 0
19 11 1 0
20 11 1 0
21 11 1 0
M END
> <ligand_id> (370)
3DM_5OMU_A_502
> <dft_energy> (370)
-336895.7814759356
$$$$
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
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0.3650 2.2595 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4138 1.3524 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5765 3.3172 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 6 1 0
17 7 1 0
18 8 1 0
19 11 1 0
20 11 1 0
21 11 1 0
M END
> <ligand_id> (371)
3DM_6HQQ_A_502
> <dft_energy> (371)
-336895.63734849525
$$$$
RDKit 3D
38 39 0 0 0 0 0 0 0 0999 V2000
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14 13 1 0
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22 19 2 0
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30 10 1 0
31 13 1 0
32 16 1 0
33 17 1 0
34 18 1 0
35 20 1 0
36 20 1 0
37 20 1 0
38 21 1 0
M END
> <ligand_id> (372)
3E1_3DJI_B_201
> <dft_energy> (372)
-646651.7824900666
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
2.2123 2.7730 0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4601 1.7837 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0299 2.0729 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1681 -2.9387 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6426 -2.8331 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 8 1 0
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16 15 2 0
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18 14 1 0
19 3 1 0
20 6 1 0
21 7 1 0
22 9 1 0
23 10 1 0
24 11 1 0
25 15 1 0
26 16 1 0
27 17 1 0
28 18 1 0
M END
> <ligand_id> (373)
3F4_4BU5_A_2162
> <dft_energy> (373)
-502051.773329091
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
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3.0694 2.6405 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7692 1.5931 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3370 2.4892 2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 4 2 0
11 5 1 0
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13 2 2 0
14 5 2 0
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14 2 1 0
15 8 1 0
15 6 1 0
16 6 1 0
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17 16 2 0
17 3 1 0
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18 1 1 0
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19 10 1 0
19 7 1 0
20 7 1 0
21 20 1 0
22 21 1 0
22 10 1 0
23 13 1 0
23 9 3 0
24 2 1 0
25 5 1 0
26 7 1 0
27 7 1 0
28 8 1 0
29 10 1 0
30 10 1 0
31 11 1 0
32 12 1 0
33 15 1 0
34 18 1 0
35 20 1 0
36 20 1 0
37 22 1 0
38 22 1 0
M END
> <ligand_id> (374)
3FE_4U8Z_A_302
> <dft_energy> (374)
-631605.3355374406
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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6.5571 1.4616 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9742 1.2513 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0
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16 11 2 0
17 11 1 0
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18 7 1 0
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19 8 1 0
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22 13 1 0
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24 17 2 0
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26 16 1 0
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27 16 1 0
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32 2 1 0
33 3 1 0
34 3 1 0
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37 5 1 0
38 10 1 0
39 12 1 0
40 14 1 0
41 15 1 0
42 17 1 0
43 20 1 0
44 20 1 0
45 20 1 0
46 28 1 0
M END
> <ligand_id> (375)
3FN_3FLN_C_361
> <dft_energy> (375)
-866081.7821772376
$$$$
RDKit 3D
34 34 0 0 0 0 0 0 0 0999 V2000
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13 33 1 6
34 14 1 0
M CHG 2 4 -1 12 1
M END
> <ligand_id> (376)
3FX_3Q7A_B_522
> <dft_energy> (376)
-695755.4935347434
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
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34 7 1 0
35 8 1 0
36 9 1 0
37 11 1 0
38 21 1 0
39 22 1 0
40 23 1 0
M END
> <ligand_id> (377)
3G8_4W1W_B_502
> <dft_energy> (377)
-863143.194375773
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
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9 7 1 0
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13 14 1 1
15 13 1 0
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17 16 1 0
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20 19 1 0
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24 18 1 0
25 1 1 0
26 1 1 0
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28 10 1 0
29 10 1 0
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33 15 1 0
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35 19 1 0
36 22 1 0
37 23 1 0
38 24 1 0
M CHG 2 13 1 14 -1
M END
> <ligand_id> (378)
3GS_4W1V_B_502
> <dft_energy> (378)
-971306.0335605323
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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13 12 1 0
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15 1 1 0
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12 29 1 6
13 30 1 1
31 14 1 0
32 15 1 0
33 15 1 0
34 16 1 0
35 16 1 0
36 17 1 0
37 17 1 0
38 18 1 0
39 18 1 0
19 40 1 1
41 20 1 0
21 42 1 6
43 23 1 0
44 23 1 0
45 24 1 0
M END
> <ligand_id> (379)
3GU_3GU8_A_296
> <dft_energy> (379)
-727728.4848518453
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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24 5 1 0
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26 6 1 0
27 7 1 0
28 7 1 0
29 11 1 0
30 14 1 0
31 15 1 0
32 16 1 0
33 17 1 0
34 18 1 0
M END
> <ligand_id> (380)
3GX_4W5I_A_1204
> <dft_energy> (380)
-480998.1689756668
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
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21 7 1 0
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27 10 1 0
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29 10 1 0
30 12 1 0
31 16 1 0
32 18 1 0
33 18 1 0
34 19 1 0
35 19 1 0
36 21 1 0
37 21 1 0
M END
> <ligand_id> (381)
3JA_4W8D_A_500
> <dft_energy> (381)
-594566.1079859078
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
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14 13 1 0
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18 14 1 0
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36 15 1 0
37 15 1 0
38 19 1 0
39 21 1 0
40 23 1 0
41 24 1 0
42 25 1 0
43 26 1 0
M END
> <ligand_id> (382)
3JW_4W9X_A_403
> <dft_energy> (382)
-974303.5093825284
$$$$
RDKit 3D
49 53 0 0 0 0 0 0 0 0999 V2000
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46 19 1 0
47 23 1 0
48 23 1 0
49 23 1 0
M END
> <ligand_id> (383)
3K9_3WYM_A_1003
> <dft_energy> (383)
-920186.5390053602
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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3.3750 2.3618 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8701 1.9574 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
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19 1 1 0
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22 9 1 0
11 23 1 6
24 13 1 0
25 13 1 0
14 26 1 1
27 15 1 0
16 28 1 6
29 17 1 0
30 17 1 0
31 18 1 0
M END
> <ligand_id> (384)
3L1_2ZI4_A_401
> <dft_energy> (384)
-557825.8461998338
$$$$
RDKit 3D
29 29 0 0 0 0 0 0 0 0999 V2000
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3 19 1 6
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6 22 1 6
23 7 1 0
24 7 1 0
25 8 1 0
26 9 1 0
27 12 1 0
28 12 1 0
29 12 1 0
M CHG 2 12 1 16 -1
M END
> <ligand_id> (385)
3LJ_4R9J_A_305
> <dft_energy> (385)
-810632.4141754723
$$$$
RDKit 3D
42 42 0 0 0 0 0 0 0 0999 V2000
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12 11 2 0
13 11 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
1 20 1 6
21 2 1 0
22 2 1 0
23 6 1 0
24 6 1 0
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26 10 1 0
27 10 1 0
28 13 1 0
29 13 1 0
30 14 1 0
31 14 1 0
32 15 1 0
33 15 1 0
34 16 1 0
35 16 1 0
36 17 1 0
37 17 1 0
38 18 1 0
39 18 1 0
40 19 1 0
41 19 1 0
42 19 1 0
M END
> <ligand_id> (386)
3M5_6MVN_A_301
> <dft_energy> (386)
-567045.3499927501
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
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11 1 1 0
12 3 1 0
13 3 1 0
14 3 1 0
15 4 1 0
16 8 1 0
17 8 1 0
18 9 1 0
19 10 1 0
20 11 1 0
M END
> <ligand_id> (387)
3MB_3PAX_A_1
> <dft_energy> (387)
-323691.05104257265
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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17 16 2 0
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22 21 2 0
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26 25 1 0
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32 6 1 0
33 6 1 0
34 12 1 0
35 13 1 0
36 16 1 0
37 17 1 0
38 18 1 0
39 20 1 0
40 22 1 0
41 24 1 0
M END
> <ligand_id> (388)
3O6_4WI1_B_801
> <dft_energy> (388)
-933876.4345949191
$$$$
RDKit 3D
52 56 0 0 0 0 0 0 0 0999 V2000
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11 10 1 0
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18 17 1 0
19 18 2 0
21 20 2 0
21 18 1 0
22 20 1 0
23 22 2 0
23 19 1 0
24 23 1 0
25 24 2 0
26 25 1 0
27 22 1 0
27 26 2 0
28 12 1 0
29 28 1 0
30 13 1 0
31 14 1 0
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10 33 1 6
12 34 1 6
13 35 1 1
14 36 1 1
37 15 1 0
38 15 1 0
39 16 1 0
40 17 1 0
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42 20 1 0
43 21 1 0
44 24 1 0
45 25 1 0
46 26 1 0
47 27 1 0
48 28 1 0
49 28 1 0
50 29 1 0
51 30 1 0
52 31 1 0
M END
> <ligand_id> (389)
3P1_3LDQ_A_401
> <dft_energy> (389)
-916156.6379108126
$$$$
RDKit 3D
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48 27 1 0
49 27 1 0
50 27 1 0
M END
> <ligand_id> (390)
3P2_4WIV_A_201
> <dft_energy> (390)
-730326.1347199582
$$$$
RDKit 3D
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15 14 1 0
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15 35 1 6
36 16 1 0
37 16 1 0
38 16 1 0
39 20 1 0
40 22 1 0
41 22 1 0
42 23 1 0
43 23 1 0
M END
> <ligand_id> (391)
3Q2_3QCX_A_370
> <dft_energy> (391)
-677965.7025977682
$$$$
RDKit 3D
59 63 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (392)
3Q4_3QD0_A_370
> <dft_energy> (392)
-906455.5782565492
$$$$
RDKit 3D
62 65 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (393)
3Q6_3QD4_A_360
> <dft_energy> (393)
-907353.4409255551
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
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2.1520 3.0691 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4975 1.9339 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
4 3 1 0
5 4 2 0
6 5 1 0
6 1 2 0
8 7 2 0
9 8 1 0
10 9 2 0
11 8 1 0
12 6 1 0
13 2 1 0
14 13 1 0
15 14 1 0
16 15 1 0
16 3 2 0
16 1 1 0
17 15 1 0
17 7 1 0
18 17 2 0
18 10 1 0
19 5 1 0
20 13 1 0
21 20 1 0
22 21 1 0
23 21 1 0
24 20 2 0
25 2 1 0
26 2 1 0
27 3 1 0
28 4 1 0
29 7 1 0
30 9 1 0
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32 11 1 0
33 12 1 0
34 12 1 0
35 12 1 0
36 14 1 0
37 14 1 0
15 38 1 1
39 18 1 0
40 19 1 0
41 19 1 0
42 19 1 0
43 22 1 0
44 22 1 0
45 22 1 0
46 23 1 0
47 23 1 0
48 23 1 0
M END
> <ligand_id> (394)
3QC_2FME_A_370
> <dft_energy> (394)
-650905.8135730693
$$$$
RDKit 3D
54 56 0 0 0 0 0 0 0 0999 V2000
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3.6061 1.9465 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1778 2.5580 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1240 1.4058 -1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0674 3.5319 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6187 4.1523 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0086 0.0827 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4177 -0.8527 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7788 -3.6624 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6111 -2.7574 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0060 -3.8402 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 2 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
11 10 1 0
12 11 1 0
13 10 1 0
14 13 1 0
14 5 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 16 1 0
20 19 1 0
21 20 1 0
22 21 1 0
23 22 1 0
23 19 1 0
24 21 1 0
24 17 1 0
25 24 1 0
26 25 1 0
27 26 2 0
28 26 1 0
29 3 1 0
30 3 1 0
31 3 1 0
32 4 1 0
5 33 1 6
6 34 1 6
35 7 1 0
8 36 1 6
37 9 1 0
10 38 1 1
39 11 1 0
40 11 1 0
41 12 1 0
14 42 1 1
16 43 1 1
17 44 1 1
45 18 1 0
19 46 1 6
21 47 1 6
48 23 1 0
49 23 1 0
24 50 1 1
51 25 1 0
52 28 1 0
53 28 1 0
54 28 1 0
M END
> <ligand_id> (395)
3QL_4WLK_B_301
> <dft_energy> (395)
-933814.5057993566
$$$$
RDKit 3D
42 46 0 0 0 0 0 0 0 0999 V2000
-1.9027 -1.7963 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6568 2.0560 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8716 1.6360 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4554 3.6249 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8278 2.9054 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1019 -1.7027 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1124 -1.9492 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7574 -1.4856 3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1909 -1.0321 3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6770 -1.0579 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
5 3 2 0
6 4 1 0
7 5 1 0
9 7 1 0
10 8 1 0
11 9 1 0
11 4 1 0
13 6 2 0
14 13 1 0
15 14 1 0
15 8 2 0
16 14 2 0
16 10 1 0
17 10 1 0
18 13 1 0
19 18 2 0
20 19 1 0
20 12 2 0
20 4 1 0
21 12 1 0
21 11 2 0
22 7 2 0
23 22 1 0
23 1 1 0
24 23 2 0
25 24 1 0
26 25 2 0
26 2 1 0
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28 5 1 0
29 9 1 0
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31 15 1 0
32 16 1 0
33 17 1 0
34 17 1 0
35 17 1 0
36 18 1 0
37 19 1 0
38 21 1 0
39 22 1 0
40 24 1 0
41 25 1 0
42 26 1 0
M END
> <ligand_id> (396)
3QT_3QTI_B_1
> <dft_energy> (396)
-690898.1147412141
$$$$
RDKit 3D
54 57 0 0 0 0 0 0 0 0999 V2000
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1.8305 3.0201 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9388 -2.3679 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3386 -1.5734 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8644 2.0554 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2595 1.9116 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0829 1.0570 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9588 -0.3266 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0483 0.8458 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
10 8 1 0
13 9 1 0
14 11 1 0
15 12 1 0
16 4 2 0
16 1 1 0
17 5 2 0
17 9 1 0
17 7 1 0
18 8 1 0
18 7 2 0
19 10 1 0
20 19 1 0
20 11 1 0
21 19 1 0
21 12 1 0
22 20 1 0
22 18 1 0
22 13 1 0
22 2 1 6
23 21 1 0
23 14 1 0
23 3 1 6
24 23 1 0
24 16 1 0
24 15 1 0
24 6 1 1
25 1 1 0
26 1 1 0
27 1 1 0
28 2 1 0
29 2 1 0
30 2 1 0
31 3 1 0
32 3 1 0
33 3 1 0
34 6 1 0
35 7 1 0
36 8 1 0
37 8 1 0
38 9 1 0
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40 10 1 0
41 10 1 0
42 11 1 0
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44 12 1 0
45 12 1 0
46 13 1 0
47 13 1 0
48 14 1 0
49 14 1 0
50 15 1 0
51 15 1 0
19 52 1 6
20 53 1 1
21 54 1 1
M END
> <ligand_id> (397)
3QZ_5IER_B_201
> <dft_energy> (397)
-655573.0197930372
$$$$
RDKit 3D
36 39 0 0 0 0 0 0 0 0999 V2000
-4.6887 1.3122 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5297 -3.3005 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7461 0.3892 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5579 -0.9191 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7725 -2.6371 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 1 0
12 11 1 0
12 8 1 0
13 11 2 0
14 10 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 15 1 0
21 17 1 0
22 21 1 0
23 22 1 0
23 18 1 0
24 1 1 0
25 2 1 0
26 3 1 0
27 4 1 0
28 5 1 0
29 7 1 0
30 12 1 0
31 14 1 0
32 16 1 0
33 19 1 0
34 20 1 0
35 22 1 0
36 22 1 0
M END
> <ligand_id> (398)
3RA_3RAW_B_2
> <dft_energy> (398)
-656558.0375014324
$$$$
RDKit 3D
34 37 0 0 0 0 0 0 0 0999 V2000
4.7395 1.2933 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4700 0.3211 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3661 1.6109 0.1272 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7559 -0.6912 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 1 1 0
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22 1 1 0
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25 7 1 0
26 8 1 0
27 14 1 0
28 15 1 0
29 15 1 0
30 17 1 0
31 18 1 0
32 19 1 0
33 20 1 0
34 21 1 0
M END
> <ligand_id> (399)
3RC_3RCJ_A_0
> <dft_energy> (399)
-559671.3394150457
$$$$
RDKit 3D
46 50 0 0 0 0 0 0 0 0999 V2000
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37 11 1 0
38 12 1 0
39 14 1 0
40 19 1 0
41 20 1 0
42 21 1 0
43 24 1 0
44 25 1 0
45 26 1 0
46 26 1 0
M END
> <ligand_id> (400)
3RF_4WNO_A_401
> <dft_energy> (400)
-726440.0620442234
$$$$
RDKit 3D
36 39 0 0 0 0 0 0 0 0999 V2000
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29 14 1 0
30 15 1 0
31 16 1 0
32 17 1 0
33 18 1 0
34 19 1 0
35 20 1 0
36 21 1 0
M END
> <ligand_id> (401)
3RH_3RHX_B_1
> <dft_energy> (401)
-539567.7429167483
$$$$
RDKit 3D
36 39 0 0 0 0 0 0 0 0999 V2000
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32 17 1 0
33 18 1 0
34 19 1 0
35 20 1 0
36 21 1 0
M END
> <ligand_id> (402)
3RH_3RI1_B_1
> <dft_energy> (402)
-539567.9490607631
$$$$
RDKit 3D
50 55 0 0 0 0 0 0 0 0999 V2000
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0.3257 0.6703 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
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46 20 1 0
47 23 1 0
48 25 1 0
49 26 1 0
50 29 1 0
M END
> <ligand_id> (403)
3RJ_4WNP_A_303
> <dft_energy> (403)
-809064.958708003
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
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28 4 1 0
29 10 1 0
30 10 1 0
31 11 1 0
32 11 1 0
33 12 1 0
34 13 1 0
35 13 1 0
36 14 1 0
37 14 1 0
38 22 1 0
39 23 1 0
M END
> <ligand_id> (404)
3SE_3SDG_A_217
> <dft_energy> (404)
-1010656.4684568425
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
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-3.7421 -2.6963 0.7354 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2756 2.2745 0.7989 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.8159 0.4220 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8743 -1.0275 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5191 -1.3582 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5374 -2.6825 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1946 -2.5803 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6234 -0.5294 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3412 -0.9455 -2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3547 1.1922 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9635 0.8258 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5767 -0.4977 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5369 -1.8024 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3885 -0.5230 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5241 1.3053 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0707 2.9722 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
6 1 1 0
7 1 1 0
9 8 1 0
10 6 1 0
11 1 1 0
13 10 1 0
15 13 1 0
15 4 2 0
15 3 1 0
16 3 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 1 0
20 3 1 0
21 18 1 0
21 12 2 0
21 9 1 0
22 12 1 0
22 8 2 0
23 22 1 0
23 14 2 0
23 5 1 0
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25 24 2 0
25 5 1 0
26 6 1 0
27 6 1 0
28 10 1 0
29 10 1 0
30 13 1 0
31 13 1 0
32 16 1 0
33 16 1 0
34 17 1 0
35 17 1 0
36 18 1 0
37 19 1 0
38 19 1 0
39 20 1 0
40 20 1 0
41 24 1 0
42 25 1 0
M END
> <ligand_id> (405)
3SF_3SFI_A_217
> <dft_energy> (405)
-1035344.5772992056
$$$$
RDKit 3D
59 62 0 0 0 0 0 0 0 0999 V2000
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1.3340 -0.7008 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6567 -2.4276 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4305 -2.4777 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0083 3.3679 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0652 2.9761 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
6 5 1 0
7 4 1 0
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9 8 1 0
9 1 2 0
11 10 1 0
12 11 2 0
13 6 1 0
13 2 1 0
13 11 1 0
14 7 1 0
14 5 1 0
14 3 1 0
15 7 2 0
15 1 1 0
16 1 1 0
17 9 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 20 1 0
22 21 1 0
22 19 1 0
23 18 1 0
24 23 2 0
25 23 2 0
26 23 1 0
27 26 2 0
28 27 1 0
29 28 2 0
30 29 1 0
31 30 2 0
31 26 1 0
32 2 1 0
33 2 1 0
34 3 1 0
35 3 1 0
36 4 1 0
37 5 1 0
38 5 1 0
39 6 1 0
40 6 1 0
41 8 1 0
42 10 1 0
43 10 1 0
44 10 1 0
45 15 1 0
46 17 1 0
47 17 1 0
48 19 1 0
49 20 1 0
50 20 1 0
51 21 1 0
52 21 1 0
53 22 1 0
54 22 1 0
55 27 1 0
56 28 1 0
57 29 1 0
58 30 1 0
59 31 1 0
M END
> <ligand_id> (406)
3SN_4WPF_D_601
> <dft_energy> (406)
-1118375.953243855
$$$$
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
-1.3223 2.4144 0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.6598 0.7950 0.7448 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.2099 2.6057 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7703 1.2351 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9918 -1.7429 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -1.2605 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 -3.1566 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 4 1 0
7 6 2 0
8 7 1 0
8 2 1 0
9 8 1 0
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11 9 1 0
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13 12 1 0
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14 12 1 0
15 14 1 0
16 5 1 0
17 5 1 0
18 6 1 0
19 7 1 0
9 20 1 1
21 10 1 0
22 10 1 0
12 23 1 1
24 14 1 0
25 14 1 0
26 15 1 0
M END
> <ligand_id> (407)
3TC_2NOA_A_302
> <dft_energy> (407)
-690356.2181168483
$$$$
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
-2.1881 -3.1319 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1864 1.5953 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 4 1 0
12 6 1 0
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13 7 1 0
14 12 1 0
14 9 1 0
14 8 1 0
15 13 1 0
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15 3 2 0
15 2 2 0
16 1 1 0
17 1 1 0
18 1 1 0
19 5 1 0
20 6 1 0
21 7 1 0
22 8 1 0
23 8 1 0
24 9 1 0
25 9 1 0
26 10 1 0
M END
> <ligand_id> (408)
3TJ_3TDJ_B_400
> <dft_energy> (408)
-695335.5517185063
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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1.5568 0.9691 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
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39 24 1 0
40 24 1 0
41 25 1 0
42 25 1 0
43 27 1 0
44 27 1 0
45 27 1 0
M END
> <ligand_id> (409)
3TW_4WRB_A_201
> <dft_energy> (409)
-764581.8063632131
$$$$
RDKit 3D
38 42 0 0 0 0 0 0 0 0999 V2000
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3 2 1 0
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10 1 1 0
11 10 1 0
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14 11 2 0
15 14 1 0
16 15 1 0
16 12 1 0
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26 1 1 0
27 3 1 0
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30 6 1 0
31 9 1 0
32 13 1 0
33 15 1 0
34 17 1 0
35 18 1 0
36 22 1 0
37 25 1 0
38 25 1 0
M END
> <ligand_id> (410)
3U5_4WSY_A_401
> <dft_energy> (410)
-881390.8192352139
$$$$
RDKit 3D
47 51 0 0 0 0 0 0 0 0999 V2000
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3 2 1 0
4 3 1 0
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6 5 1 0
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12 11 2 0
12 8 1 0
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14 13 1 0
15 14 2 0
16 13 2 0
17 16 1 0
18 17 1 0
18 14 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 15 1 0
22 21 1 0
23 22 1 0
24 22 2 0
25 24 1 0
26 25 2 0
26 23 1 0
27 26 1 0
28 1 1 0
29 1 1 0
30 2 1 0
31 2 1 0
32 3 1 0
33 3 1 0
34 4 1 0
35 4 1 0
36 5 1 0
37 6 1 0
38 9 1 0
39 10 1 0
40 11 1 0
41 15 1 0
42 16 1 0
43 17 1 0
44 19 1 0
45 20 1 0
46 27 1 0
47 27 1 0
M END
> <ligand_id> (411)
3U6_4WT6_A_401
> <dft_energy> (411)
-942348.8934862618
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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17 14 1 0
17 8 1 0
18 13 1 0
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20 19 2 0
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26 1 1 0
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34 14 1 0
35 15 1 0
36 15 1 0
37 15 1 0
38 16 1 0
39 16 1 0
40 16 1 0
17 41 1 6
42 22 1 0
43 22 1 0
M END
> <ligand_id> (412)
3U9_4CNH_B_2401
> <dft_energy> (412)
-742641.621438831
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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38 19 1 0
39 20 1 0
40 20 1 0
41 21 1 0
42 21 1 0
43 22 1 0
M END
> <ligand_id> (413)
3UL_4WUA_A_701
> <dft_energy> (413)
-776006.7080257095
$$$$
RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (414)
3VS_4WYC_B_502
> <dft_energy> (414)
-393082.62559340557
$$$$
RDKit 3D
54 58 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (415)
3W7_4WZ8_C_2301
> <dft_energy> (415)
-802277.3192750266
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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1.4714 1.4343 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1731 -0.7451 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5746 1.7084 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0822 2.7103 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9317 0.8339 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 1 1 0
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10 5 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 11 1 0
15 14 2 0
16 15 1 0
16 13 2 0
17 16 1 0
18 17 1 0
19 18 1 0
19 2 1 0
20 3 1 0
21 1 1 0
22 4 1 0
23 18 1 0
23 4 1 0
24 23 1 0
1 25 1 1
2 26 1 6
27 3 1 0
28 3 1 0
4 29 1 6
30 5 1 0
31 6 1 0
32 7 1 0
33 8 1 0
34 9 1 0
35 12 1 0
36 13 1 0
37 14 1 0
38 15 1 0
18 39 1 1
40 20 1 0
41 21 1 0
42 22 1 0
23 43 1 6
44 24 1 0
M END
> <ligand_id> (416)
3X8_4X50_A_301
> <dft_energy> (416)
-721686.6639123348
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
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11 2 1 0
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13 3 1 0
14 7 1 0
15 14 2 0
15 4 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 1 0
20 19 1 0
21 20 2 0
22 20 1 0
23 18 2 0
24 23 1 0
25 24 2 0
25 16 1 0
26 4 1 0
27 5 1 0
28 6 1 0
29 12 1 0
30 14 1 0
31 17 1 0
32 19 1 0
33 22 1 0
34 22 1 0
35 22 1 0
36 23 1 0
37 24 1 0
38 25 1 0
M END
> <ligand_id> (417)
3XK_4RVK_A_301
> <dft_energy> (417)
-678734.6556218031
$$$$
RDKit 3D
32 35 0 0 0 0 0 0 0 0999 V2000
5.4310 3.1105 0.4414 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.7227 -1.3640 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 6 1 0
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13 8 2 0
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21 16 1 0
22 21 1 0
23 5 1 0
24 7 1 0
25 10 1 0
26 11 1 0
27 14 1 0
28 17 1 0
29 18 1 0
30 19 1 0
31 20 1 0
32 22 1 0
M END
> <ligand_id> (418)
3XL_4RVL_A_301
> <dft_energy> (418)
-595345.0559900601
$$$$
RDKit 3D
29 29 0 0 0 0 0 0 0 0999 V2000
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3.1013 0.0575 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2869 0.8792 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9253 1.6742 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3478 0.5608 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 1.0910 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0943 1.9678 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5012 1.4851 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 5 1 0
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16 1 1 0
17 1 1 0
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5 20 1 6
21 6 1 0
22 6 1 0
23 7 1 0
24 7 1 0
8 25 1 1
12 26 1 1
27 13 1 0
14 28 1 1
29 15 1 0
M CHG 2 6 1 11 -1
M END
> <ligand_id> (419)
3XR_4X6K_A_802
> <dft_energy> (419)
-501647.0807175041
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
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2.6096 -0.4970 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5433 3.7823 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9109 0.4058 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7738 -1.7418 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2156 -4.6421 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2161 -2.8000 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
6 2 1 0
7 3 2 0
8 4 2 0
9 5 1 0
11 5 2 0
11 4 1 0
12 10 2 0
13 7 1 0
13 6 2 0
14 9 2 0
14 8 1 0
15 12 1 0
15 11 1 0
18 16 1 0
18 12 1 0
19 15 2 0
20 19 1 0
20 13 1 0
20 10 1 0
21 17 1 0
21 16 1 0
22 18 1 0
22 17 1 0
23 16 2 0
24 17 2 0
25 14 1 0
26 1 1 0
27 2 1 0
28 3 1 0
29 4 1 0
30 5 1 0
31 6 1 0
32 7 1 0
33 8 1 0
34 9 1 0
35 10 1 0
18 36 1 1
37 21 1 0
38 22 1 0
M END
> <ligand_id> (420)
3YY_3PYY_A_538
> <dft_energy> (420)
-730355.3748033693
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
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2.5077 0.7705 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8175 0.1512 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7693 -1.3634 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 -2.0328 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2690 -1.4455 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 -1.7906 -1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2513 0.9555 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9651 -0.6581 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2426 -0.3731 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7906 2.1826 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1753 -1.7857 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5927 -3.7428 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8446 3.1193 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 4.2219 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6297 3.3851 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 5 1 0
10 1 1 0
11 10 2 0
12 10 1 0
12 9 1 0
12 8 2 0
13 8 1 0
14 9 2 0
15 14 1 0
15 13 2 0
16 15 1 0
17 16 1 0
18 16 1 0
18 6 1 0
18 2 2 0
19 5 1 0
20 3 2 0
21 17 2 0
21 2 1 0
22 21 1 0
23 1 1 0
24 1 1 0
25 4 1 0
26 4 1 0
27 6 1 0
28 6 1 0
29 7 1 0
30 7 1 0
31 7 1 0
32 8 1 0
33 9 1 0
34 13 1 0
35 14 1 0
36 17 1 0
37 19 1 0
38 19 1 0
39 19 1 0
40 22 1 0
41 22 1 0
42 22 1 0
M END
> <ligand_id> (421)
40W_4XIP_A_301
> <dft_energy> (421)
-601548.6240055773
$$$$
RDKit 3D
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0.1892 2.5554 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 -1.2925 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7184 3.0845 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7256 -4.1904 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1862 3.3607 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3043 2.4712 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 3.6201 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
5 4 1 0
6 5 1 0
7 5 1 0
12 11 2 0
12 1 1 0
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13 9 2 0
13 8 1 0
14 8 2 0
15 9 1 0
16 15 1 0
16 10 1 0
17 10 1 0
18 17 1 0
19 15 2 0
19 14 1 0
20 19 1 0
20 18 1 0
21 20 1 0
21 6 1 0
21 2 2 0
22 5 1 0
23 3 2 0
24 18 2 0
24 2 1 0
25 24 1 0
26 1 1 0
27 1 1 0
28 4 1 0
29 4 1 0
30 6 1 0
31 6 1 0
32 7 1 0
33 7 1 0
34 7 1 0
35 8 1 0
36 9 1 0
37 10 1 0
38 10 1 0
39 14 1 0
40 17 1 0
41 17 1 0
42 22 1 0
43 22 1 0
44 22 1 0
45 25 1 0
46 25 1 0
47 25 1 0
M END
> <ligand_id> (422)
40Y_4XIQ_A_301
> <dft_energy> (422)
-697395.6794241974
$$$$
RDKit 3D
31 31 0 0 0 0 0 0 0 0999 V2000
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8 5 1 0
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11 1 1 0
12 11 1 0
13 12 1 0
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16 13 1 0
17 1 1 0
18 1 1 0
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21 4 1 0
22 7 1 0
23 8 1 0
24 8 1 0
25 9 1 0
26 9 1 0
27 10 1 0
28 11 1 0
29 11 1 0
30 12 1 0
31 12 1 0
M CHG 2 6 1 16 -1
M END
> <ligand_id> (423)
41D_4XJJ_A_201
> <dft_energy> (423)
-718152.5490385913
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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2.3540 -1.8276 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2792 -2.8682 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0409 1.4610 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3693 3.4325 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8054 3.2805 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9572 1.1480 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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10 9 1 0
11 10 2 0
11 1 1 0
12 5 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 5 1 0
16 12 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 13 1 0
20 2 1 0
21 2 1 0
22 4 1 0
23 7 1 0
24 8 1 0
25 9 1 0
26 10 1 0
27 11 1 0
28 15 1 0
29 16 1 0
30 17 1 0
31 18 1 0
32 19 1 0
M END
> <ligand_id> (424)
41L_3PMY_A_2001
> <dft_energy> (424)
-514222.6530657255
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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0.4410 1.1165 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2375 -0.2309 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4969 2.0473 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1289 1.7695 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7156 0.7244 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9380 -1.2347 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6737 -1.6016 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7634 0.5744 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6031 0.8759 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5029 2.8424 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 2 1 0
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14 5 1 0
14 4 1 0
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16 15 1 0
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18 15 1 0
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20 19 1 0
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22 21 1 0
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23 18 1 0
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25 24 1 0
26 24 2 0
27 1 1 0
28 5 1 0
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30 6 1 0
31 6 1 0
32 7 1 0
33 8 1 0
34 11 1 0
35 11 1 0
36 16 1 0
37 16 1 0
38 17 1 0
39 17 1 0
40 19 1 0
41 20 1 0
42 22 1 0
43 23 1 0
44 25 1 0
45 25 1 0
46 25 1 0
M END
> <ligand_id> (425)
41N_4XJP_B_502
> <dft_energy> (425)
-743837.7541007026
$$$$
RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
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-2.9993 -1.4176 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6102 0.1174 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
8 7 1 0
8 6 1 0
8 1 1 0
9 4 2 0
9 1 1 0
10 4 1 0
10 3 2 0
11 5 1 0
11 3 1 0
12 5 2 0
12 2 1 0
13 4 1 0
14 5 1 0
15 6 1 0
16 6 1 0
17 6 1 0
18 7 1 0
19 7 1 0
20 7 1 0
21 11 1 0
M END
> <ligand_id> (426)
42C_4FCP_B_301
> <dft_energy> (426)
-342816.0712430417
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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45 25 1 0
46 26 1 0
47 28 1 0
M END
> <ligand_id> (427)
42Q_3VHE_A_1170
> <dft_energy> (427)
-1025352.962093561
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (428)
431_4HLK_A_1203
> <dft_energy> (428)
-481878.13747915573
$$$$
RDKit 3D
45 47 0 0 0 0 0 0 0 0999 V2000
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13 12 1 0
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15 14 1 0
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16 11 1 0
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38 20 1 0
39 23 1 0
40 24 1 0
41 25 1 0
42 26 1 0
43 27 1 0
44 27 1 0
45 27 1 0
M END
> <ligand_id> (429)
435_4NUC_A_201
> <dft_energy> (429)
-990567.9330630052
$$$$
RDKit 3D
57 60 0 0 0 0 0 0 0 0999 V2000
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50 25 1 0
51 25 1 0
52 26 1 0
53 27 1 0
54 28 1 0
55 29 1 0
56 30 1 0
57 31 1 0
M END
> <ligand_id> (430)
437_3NNV_A_355
> <dft_energy> (430)
-840069.7999745269
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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12 11 1 0
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17 16 1 0
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28 1 1 0
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40 17 1 0
41 18 1 0
42 21 1 0
43 22 1 0
44 26 1 0
45 27 1 0
M END
> <ligand_id> (431)
43C_4XUA_A_2005
> <dft_energy> (431)
-715585.3519787162
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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7 6 1 0
8 7 1 0
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10 9 1 0
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12 11 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 2 0
17 16 1 0
17 14 1 0
18 17 1 0
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19 9 1 0
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27 20 1 0
28 1 1 0
29 1 1 0
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38 15 1 0
39 18 1 0
40 18 1 0
41 18 1 0
42 21 1 0
43 22 1 0
44 26 1 0
45 27 1 0
M END
> <ligand_id> (432)
43D_4XUB_A_2001
> <dft_energy> (432)
-736473.4370932416
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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2.3647 -3.1820 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5030 0.9543 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8847 1.3958 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1845 2.6869 -0.3225 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5264 -1.6677 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5553 1.9848 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9760 0.2824 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5718 -2.1450 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8940 -2.4091 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3318 -3.2049 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6342 -4.1727 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0036 -2.9330 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1232 -0.9239 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9567 3.6650 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1551 1.4183 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 -1.5458 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9147 -3.7107 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0723 -3.3997 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 1 0
6 4 2 0
7 6 1 0
8 7 1 0
9 6 1 0
10 9 2 0
10 2 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 1 0
15 14 2 0
15 11 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 1 0
20 19 2 0
20 16 1 0
21 1 1 0
22 3 1 0
23 5 1 0
24 7 1 0
25 7 1 0
26 8 1 0
27 8 1 0
28 8 1 0
29 9 1 0
30 13 1 0
31 14 1 0
32 17 1 0
33 18 1 0
34 19 1 0
M END
> <ligand_id> (433)
43P_1YC4_A_301
> <dft_energy> (433)
-572290.3864422481
$$$$
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
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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
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-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
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-4.0682 2.4422 -0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
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-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
> <ligand_id> (434)
445_3CUW_A_998
> <dft_energy> (434)
-741242.2749809022
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
-0.2006 1.0581 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7487 -0.1304 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 -0.1309 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2003 1.0576 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0929 1.0029 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 0.9008 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3115 -1.4768 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0152 -0.3299 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 -0.1196 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3889 -1.4095 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6060 -0.1855 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3386 2.0121 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8147 0.9755 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1050 -1.0208 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 -0.1486 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 -0.1496 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1053 -1.0212 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3390 2.0117 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7857 1.8466 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0919 1.8638 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2228 0.8323 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 0.8321 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 -1.5636 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 -2.2843 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9370 -1.5637 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
5 4 1 0
5 1 1 0
8 5 1 0
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10 8 1 0
11 7 1 0
11 6 1 0
11 3 1 0
11 2 1 0
12 1 1 0
13 1 1 0
14 2 1 0
15 2 1 0
16 3 1 0
17 3 1 0
18 4 1 0
19 4 1 0
20 5 1 0
21 6 1 0
22 6 1 0
23 6 1 0
24 7 1 0
25 7 1 0
26 7 1 0
M CHG 2 10 -1 11 1
M END
> <ligand_id> (435)
449_4CWD_A_1385
> <dft_energy> (435)
-325918.44512481435
$$$$
RDKit 3D
30 30 0 0 0 0 0 0 0 0999 V2000
-3.8264 1.8421 0.4130 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 1.3942 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0016 1.2545 -1.4794 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8059 2.3680 -0.0872 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 0.0945 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3347 0.2522 1.8840 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1194 -1.0913 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7444 -2.2085 0.6989 F 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1024 -1.3482 -1.2335 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7758 -0.2084 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1491 -0.4858 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 -0.7781 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3721 -0.2289 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9370 -0.5198 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8779 -0.8022 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 -1.1606 -0.9145 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2949 -1.1537 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8575 0.2569 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0053 0.2174 0.8805 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0183 1.0446 0.8686 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1209 0.8783 -0.9711 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2470 0.4599 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1651 -0.4651 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1473 -0.9789 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 -0.0220 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2426 -0.5311 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3606 -0.9526 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0983 -1.7424 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0483 -1.5866 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
5 2 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 7 1 0
11 5 1 0
12 11 2 0
13 12 1 0
14 11 1 0
15 14 2 0
16 15 1 0
16 13 2 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 19 1 0
22 19 1 0
23 6 1 0
24 12 1 0
25 13 1 0
26 14 1 0
27 15 1 0
28 17 1 0
29 18 1 0
30 18 1 0
M END
> <ligand_id> (436)
44B_1PQ9_C_3501
> <dft_energy> (436)
-912108.2759756106
$$$$
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
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-2.7836 -0.1396 -0.1571 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.6853 -1.1629 0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
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-2.7919 0.5546 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (437)
458_2B1V_B_202
> <dft_energy> (437)
-532122.5717434016
$$$$
RDKit 3D
55 57 0 0 0 0 0 0 0 0999 V2000
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-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
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1.0696 -2.2981 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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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
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20 18 1 0
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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
> <ligand_id> (438)
45E_4X3T_D_101
> <dft_energy> (438)
-841191.0032498778
$$$$
RDKit 3D
37 41 0 0 0 0 0 0 0 0999 V2000
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1.2224 -2.1001 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3029 -2.5626 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 0.7565 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 -0.7694 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3751 -2.1082 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6248 -1.3286 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
7 2 2 0
9 8 2 0
11 10 2 0
12 1 2 0
16 12 1 0
17 13 2 0
17 8 1 0
17 2 1 0
18 14 1 0
18 9 1 0
19 18 2 0
19 15 1 0
19 13 1 0
20 4 2 0
20 3 1 0
21 20 1 0
21 7 1 0
22 10 1 0
22 1 1 0
23 11 1 0
23 3 2 0
24 22 2 0
24 16 1 0
25 24 1 0
25 23 1 0
25 21 2 0
26 15 1 0
26 14 1 0
26 5 2 0
26 6 2 0
27 7 1 0
28 8 1 0
29 9 1 0
30 10 1 0
31 11 1 0
32 12 1 0
33 13 1 0
34 14 1 0
35 14 1 0
36 15 1 0
37 15 1 0
M END
> <ligand_id> (439)
45K_4FKR_A_301
> <dft_energy> (439)
-1179508.8224736534
$$$$
RDKit 3D
48 52 0 0 0 0 0 0 0 0999 V2000
-3.9309 4.1733 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7336 3.3047 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 3.5979 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5926 2.8947 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8609 2.4553 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 3.2218 1.5314 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0844 0.8576 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3311 0.4170 -0.2685 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 1.1714 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3708 0.4723 0.5857 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.1355 -2.7485 1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2309 -2.6248 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7882 3.6599 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2890 3.8622 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1552 -0.2242 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4577 0.2918 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 -2.1203 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2301 -3.0443 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2206 -2.8014 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 2 0
5 4 1 0
6 5 1 0
6 3 2 0
7 6 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 7 2 0
12 11 1 0
13 12 1 0
13 9 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 12 1 0
17 16 1 0
18 17 1 0
17 19 1 6
20 17 1 0
21 20 2 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 1 0
26 25 1 0
27 24 2 0
28 27 1 0
29 28 2 0
29 22 1 0
30 29 1 0
31 30 2 0
31 20 1 0
32 1 1 0
33 1 1 0
34 1 1 0
35 3 1 0
36 8 1 0
37 11 1 0
38 18 1 0
39 18 1 0
40 18 1 0
41 21 1 0
42 23 1 0
43 26 1 0
44 26 1 0
45 26 1 0
46 27 1 0
47 30 1 0
48 31 1 0
M END
> <ligand_id> (440)
46G_4XMO_A_1401
> <dft_energy> (440)
-924580.1811169828
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
-0.6866 -1.2444 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6934 1.0836 0.1593 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.4469 1.2779 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1898 1.9410 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0285 1.9521 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4121 1.7613 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
5 4 1 0
5 2 2 0
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7 3 1 0
8 1 2 0
9 8 1 0
9 4 1 0
10 9 2 0
11 10 1 0
12 10 1 0
13 1 1 0
14 4 1 0
15 5 1 0
16 8 1 0
17 11 1 0
18 11 1 0
19 11 1 0
20 12 1 0
21 12 1 0
22 12 1 0
M CHG 2 7 -1 10 1
M END
> <ligand_id> (441)
46L_5N3E_A_401
> <dft_energy> (441)
-358421.94476620585
$$$$
RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
1.2561 0.1945 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2674 0.9206 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3506 -0.4416 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6974 -2.2936 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0665 -0.9079 0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3155 1.0682 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5042 2.7215 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0560 1.6459 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1917 -1.1043 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9627 -1.6605 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5879 -0.0695 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0907 -2.5173 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 -2.5602 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6025 -2.8982 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 2.9259 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3613 3.3867 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1456 2.8856 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
6 2 1 0
6 1 2 0
7 5 1 0
7 3 1 0
7 1 1 0
8 4 1 0
9 8 2 0
10 8 1 0
11 10 1 0
11 1 1 0
12 11 2 0
12 9 1 0
13 12 1 0
14 2 1 0
15 3 1 0
16 4 1 0
17 4 1 0
18 5 1 0
19 5 1 0
20 5 1 0
21 13 1 0
22 13 1 0
23 13 1 0
M END
> <ligand_id> (442)
46P_4Y3X_A_402
> <dft_energy> (442)
-582647.8039049425
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
-2.2679 -1.2556 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 0.3563 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2218 1.7422 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5833 -1.7602 -0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.3113 2.8887 -0.1489 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.9476 -1.7762 0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0774 -0.5092 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5617 -0.4613 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 0.8708 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 1.1021 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0867 -2.6331 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8290 0.8033 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4146 -0.9618 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7672 -0.3042 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3006 0.7722 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8806 1.6789 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7112 1.6381 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2106 1.6695 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
5 2 1 0
6 1 1 0
7 3 3 0
8 5 1 0
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9 4 1 0
10 6 1 0
10 4 1 0
10 2 2 0
11 1 1 0
12 11 1 0
13 12 1 0
13 6 1 0
14 1 1 0
15 1 1 0
16 4 1 0
17 8 1 0
18 8 1 0
19 11 1 0
20 11 1 0
21 12 1 0
22 12 1 0
23 13 1 0
24 13 1 0
M END
> <ligand_id> (443)
46X_4Y4T_A_408
> <dft_energy> (443)
-367482.01502719737
$$$$
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
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0.9363 0.8944 2.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6100 0.1343 -0.1709 C 0 0 1 0 0 0 0 0 0 0 0 0
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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
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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
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-4.7163 0.5245 1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (444)
472_3IN3_A_1
> <dft_energy> (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
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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
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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
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2.4450 -0.9798 -0.9790 S 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3059 -1.3778 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (445)
479_4Y47_A_401
> <dft_energy> (445)
-778135.8977099309
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
1.9193 0.9647 2.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5180 0.9394 1.0797 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4391 -0.2945 0.8855 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7938 -1.2974 -0.0760 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5221 -2.4826 -0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.8782 -0.4059 -1.3295 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4424 1.0036 -0.0329 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.1528 1.8309 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2688 1.2620 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7472 -0.9419 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3914 -0.2965 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5435 -1.2717 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8190 -1.8108 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8913 -1.7939 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5817 2.2390 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4074 0.3776 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3971 1.8761 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 2.4453 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 3 1 0
7 6 1 0
8 7 1 0
8 4 1 0
9 8 1 0
10 9 1 0
10 2 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 16 1 0
18 15 1 0
19 18 1 0
20 19 1 0
21 19 1 0
21 12 1 0
22 21 1 0
23 1 1 0
2 24 1 1
3 25 1 1
4 26 1 1
27 5 1 0
28 7 1 0
29 7 1 0
8 30 1 6
10 31 1 6
12 32 1 6
13 33 1 6
34 14 1 0
15 35 1 6
36 16 1 0
37 16 1 0
38 17 1 0
19 39 1 6
40 20 1 0
21 41 1 1
42 22 1 0
M END
> <ligand_id> (446)
47N_4AK7_A_1402
> <dft_energy> (446)
-767022.9508616794
$$$$
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
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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
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-1.9483 -1.1216 1.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0096 -1.8997 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
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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
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-0.5427 0.2675 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8240 -1.8054 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (447)
47N_4BQ3_D_1793
> <dft_energy> (447)
-767032.2702367465
$$$$
RDKit 3D
30 30 0 0 0 0 0 0 0 0999 V2000
2.3376 2.1373 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2711 0.9395 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4755 0.2381 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2225 -0.4647 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2475 2.6323 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2298 -0.6969 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7160 -0.7267 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7714 -1.3067 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3365 -2.0188 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5480 -0.0275 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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5 4 2 0
6 4 1 0
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8 7 2 0
9 7 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 10 1 0
14 13 2 0
15 13 1 0
15 12 1 0
16 1 1 0
17 1 1 0
18 1 1 0
19 2 1 0
20 2 1 0
21 3 1 0
22 3 1 0
23 6 1 0
24 6 1 0
25 9 1 0
10 26 1 6
27 11 1 0
28 11 1 0
29 12 1 0
30 12 1 0
M END
> <ligand_id> (448)
482_5L09_A_201
> <dft_energy> (448)
-468301.0570940719
$$$$
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
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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
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-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
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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
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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
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3.4613 1.6914 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9855 5.0603 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1134 3.4352 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
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-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
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-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
> <ligand_id> (449)
486_4LTW_A_303
> <dft_energy> (449)
-835985.5300654861
$$$$
RDKit 3D
36 40 0 0 0 0 0 0 0 0999 V2000
3.4445 0.2859 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6632 -0.9031 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1061 -4.0592 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 1.0276 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2727 -2.2999 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6920 3.1135 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 2.1347 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 4 1 0
11 10 1 0
12 11 1 0
12 1 1 0
13 1 2 0
14 13 1 0
14 11 2 0
15 2 1 0
16 15 2 0
17 16 1 0
17 3 1 0
18 15 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
22 19 1 0
22 9 1 0
23 4 1 0
24 23 1 0
24 22 2 0
25 3 1 0
26 5 1 0
27 6 1 0
28 7 1 0
29 8 1 0
30 10 1 0
31 10 1 0
32 17 1 0
33 18 1 0
34 20 1 0
35 23 1 0
36 24 1 0
M END
> <ligand_id> (450)
499_4Y85_C_401
> <dft_energy> (450)
-664859.6891970207
$$$$
RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
0.9890 -2.5526 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3156 -2.1030 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4609 0.1771 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0298 -0.5469 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4106 0.9537 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7655 -0.2937 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5903 -0.7345 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7812 0.8413 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8945 0.6980 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9009 -1.2192 -0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9173 -0.3179 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6713 1.8634 0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2365 1.0386 -1.2577 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5927 1.8475 0.6262 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0121 0.2331 0.5780 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1907 -3.6122 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0655 -1.9967 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1475 -2.7885 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2826 1.2398 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9716 -1.0594 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8010 1.8298 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5664 1.5074 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
7 4 2 0
7 2 1 0
8 4 1 0
8 3 2 0
9 6 2 0
9 5 1 0
10 7 1 0
11 5 2 0
12 11 1 0
12 8 1 0
12 6 1 0
13 9 1 0
14 10 1 0
15 10 1 0
16 10 1 0
17 1 1 0
18 2 1 0
19 3 1 0
20 4 1 0
21 5 1 0
22 6 1 0
23 13 1 0
M END
> <ligand_id> (451)
49P_4Y2S_A_602
> <dft_energy> (451)
-546001.0000946864
$$$$
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
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-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
> <ligand_id> (452)
4A8_4YAT_A_1103
> <dft_energy> (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
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-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
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-6.3216 1.4402 -0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-0.4480 -2.5351 0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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-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
> <ligand_id> (453)
4AE_4YAX_B_1104
> <dft_energy> (453)
-1123615.512967014
$$$$
RDKit 3D
38 38 0 0 0 0 0 0 0 0999 V2000
-1.2102 -2.7178 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4683 0.7017 0.0746 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4918 0.1573 -0.7900 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 0.4072 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6259 0.0842 3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3714 1.4696 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 1.7213 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5288 -0.0327 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7756 0.0193 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6740 -1.3653 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3490 1.1349 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4295 2.7075 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3294 2.6969 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5690 -0.1126 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 1 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 8 1 0
14 13 1 0
14 4 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 17 1 0
19 17 1 0
20 19 1 0
21 5 1 0
6 22 1 1
23 7 1 0
24 7 1 0
25 7 1 0
8 26 1 1
27 9 1 0
28 12 1 0
29 12 1 0
30 12 1 0
13 31 1 6
15 32 1 1
33 16 1 0
17 34 1 6
35 18 1 0
36 19 1 0
37 19 1 0
38 20 1 0
M CHG 2 3 -1 7 1
M END
> <ligand_id> (454)
4AM_1F8C_A_4
> <dft_energy> (454)
-669409.4239479274
$$$$
RDKit 3D
51 53 0 0 0 0 0 0 0 0999 V2000
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-2.8133 -1.0395 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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1.6562 0.7801 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (455)
4C5_5ZO8_B_602
> <dft_energy> (455)
-985069.4712626535
$$$$
RDKit 3D
60 63 0 0 0 0 0 0 0 0999 V2000
2.8129 2.0516 -0.8739 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3993 1.4526 -1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4384 0.7786 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5355 1.9219 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2712 2.4750 -2.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6692 0.5167 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
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32 12 1 0
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55 28 1 0
56 30 1 0
57 34 1 0
58 34 1 0
59 35 1 0
60 35 1 0
M CHG 2 32 -1 35 1
M END
> <ligand_id> (456)
4CC_4JN2_L_301
> <dft_energy> (456)
-990020.4593429795
$$$$
RDKit 3D
60 63 0 0 0 0 0 0 0 0999 V2000
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0.7416 -1.2602 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 7 2 0
11 9 1 0
13 2 2 0
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16 2 1 0
17 4 1 0
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55 28 1 0
56 30 1 0
57 34 1 0
58 34 1 0
59 35 1 0
60 35 1 0
M CHG 2 32 -1 35 1
M END
> <ligand_id> (457)
4CC_4YHI_A_301
> <dft_energy> (457)
-990015.9713517681
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
2.0187 0.0075 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
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21 10 1 0
22 13 1 0
23 13 1 0
24 13 1 0
M CHG 2 4 -1 7 1
M END
> <ligand_id> (458)
4CM_1TX7_A_247
> <dft_energy> (458)
-573087.7807966275
$$$$
RDKit 3D
29 31 0 0 0 0 0 0 0 0999 V2000
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23 10 1 0
24 10 1 0
25 14 1 0
26 14 1 0
27 14 1 0
28 16 1 0
29 17 1 0
M END
> <ligand_id> (459)
4CN_4YAB_A_1103
> <dft_energy> (459)
-681541.0304312833
$$$$
RDKit 3D
54 55 0 0 0 0 0 0 0 0999 V2000
5.2443 1.0085 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
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42 13 1 0
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46 21 1 0
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50 24 1 0
25 51 1 1
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54 28 1 0
M END
> <ligand_id> (460)
4D1_4YI5_A_902
> <dft_energy> (460)
-863904.1018174768
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
4.7498 0.4257 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <ligand_id> (461)
4D3_4YIL_A_404
> <dft_energy> (461)
-457770.6035153494
$$$$
RDKit 3D
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M END
> <ligand_id> (462)
4DJ_4YJR_A_701
> <dft_energy> (462)
-857039.1311763941
$$$$
RDKit 3D
56 60 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (463)
4DK_4YJQ_A_701
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$$$$
RDKit 3D
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M END
> <ligand_id> (464)
4DL_4YJP_A_701
> <dft_energy> (464)
-1118043.6228155189
$$$$
RDKit 3D
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11 2 1 0
12 6 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
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18 13 1 0
19 15 1 0
20 19 1 0
21 20 1 0
22 21 1 0
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24 19 1 0
25 24 2 0
26 25 1 0
27 26 2 0
28 27 1 0
29 28 2 0
29 24 1 0
30 28 1 0
31 30 1 0
32 31 2 0
32 29 1 0
33 5 1 0
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38 11 1 0
39 12 1 0
40 16 1 0
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42 20 1 0
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44 21 1 0
45 21 1 0
46 22 1 0
47 22 1 0
48 23 1 0
49 25 1 0
50 26 1 0
51 27 1 0
52 30 1 0
53 32 1 0
M END
> <ligand_id> (465)
4DN_4YJS_A_701
> <dft_energy> (465)
-1142726.8862537057
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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14 9 1 0
15 1 1 0
16 1 1 0
17 1 1 0
18 5 1 0
19 10 1 0
20 11 1 0
21 12 1 0
22 13 1 0
23 14 1 0
M END
> <ligand_id> (466)
4EG_4YNC_A_402
> <dft_energy> (466)
-395457.97593455744
$$$$
RDKit 3D
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3 28 1 6
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35 9 1 0
36 9 1 0
37 13 1 0
38 14 1 0
39 15 1 0
40 19 1 0
41 19 1 0
42 21 1 0
43 23 1 0
44 24 1 0
M END
> <ligand_id> (467)
4EH_6AYT_B_301
> <dft_energy> (467)
-927854.4112058468
$$$$
RDKit 3D
40 43 0 0 0 0 0 0 0 0999 V2000
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28 4 1 0
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31 8 1 0
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33 10 1 0
34 11 1 0
35 12 1 0
36 15 1 0
37 16 1 0
38 22 1 0
39 24 1 0
40 25 1 0
M END
> <ligand_id> (468)
4EJ_4YMJ_B_901
> <dft_energy> (468)
-656145.1751448559
$$$$
RDKit 3D
45 49 0 0 0 0 0 0 0 0999 V2000
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12 11 1 0
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18 17 1 0
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19 1 1 0
20 18 1 0
21 20 1 0
22 21 1 0
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23 20 1 0
23 4 1 0
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25 24 1 0
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26 8 1 0
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27 10 1 0
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33 8 1 0
34 11 1 0
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36 13 1 0
37 14 1 0
38 16 1 0
39 17 1 0
40 19 1 0
20 41 1 6
42 21 1 0
43 21 1 0
44 22 1 0
45 22 1 0
M END
> <ligand_id> (469)
4EK_4YNE_A_801
> <dft_energy> (469)
-743902.7155636107
$$$$
RDKit 3D
43 44 0 0 0 0 0 0 0 0999 V2000
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14 13 1 0
14 10 1 0
15 14 2 0
16 15 1 0
17 15 1 0
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18 11 1 0
19 1 1 0
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36 12 1 0
37 13 1 0
38 16 1 0
39 16 1 0
40 18 1 0
41 19 1 0
42 20 1 0
43 20 1 0
M END
> <ligand_id> (470)
4EZ_4YO8_A_301
> <dft_energy> (470)
-562835.7707700343
$$$$
RDKit 3D
52 56 0 0 0 0 0 0 0 0999 V2000
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-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
> <ligand_id> (471)
4F4_4YOI_B_401
> <dft_energy> (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
> <ligand_id> (472)
4F6_4YPS_A_801
> <dft_energy> (472)
-838974.2056351182
$$$$
RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
-1.1653 1.1799 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1888 -1.2018 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5481 1.1318 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5690 -1.1279 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8837 -1.1112 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0821 0.6335 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4456 -0.0178 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9987 -0.0540 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2446 0.0095 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8011 1.0608 -0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1592 -0.6660 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6680 2.1374 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6912 -2.1566 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1324 2.0423 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1722 -2.0256 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6774 -2.1593 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9241 1.2950 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 2.0131 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0
4 2 1 0
7 2 2 0
7 1 1 0
8 7 1 0
8 5 2 0
9 4 2 0
9 3 1 0
10 8 1 0
10 6 1 0
11 6 2 0
11 5 1 0
12 1 1 0
13 2 1 0
14 3 1 0
15 4 1 0
16 5 1 0
17 6 1 0
18 10 1 0
M END
> <ligand_id> (473)
4F9_4YPY_A_301
> <dft_energy> (473)
-297218.6717807334
$$$$
RDKit 3D
19 19 0 0 0 0 0 0 0 0999 V2000
-0.6086 -0.3688 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1723 -1.3771 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 0.8773 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0651 -0.6007 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5002 -1.1565 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2923 1.1180 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0415 0.0933 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3373 0.3175 0.4042 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9025 -0.3011 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8709 1.0538 0.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2636 -2.3481 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6290 1.6674 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2371 -1.6377 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4047 0.0521 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 -1.9339 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7459 2.0802 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5508 -0.9330 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9534 -0.5289 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9522 1.3127 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 1 1 0
5 2 1 0
6 3 2 0
7 6 1 0
7 5 2 0
8 7 1 0
9 4 1 0
10 9 1 0
11 2 1 0
12 3 1 0
13 4 1 0
14 4 1 0
15 5 1 0
16 6 1 0
17 9 1 0
18 9 1 0
19 10 1 0
M END
> <ligand_id> (474)
4FA_1OWZ_A_409
> <dft_energy> (474)
-304753.5230861816
$$$$
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
0.0516 -1.2294 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4237 -1.2318 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 1.1304 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6420 -0.0199 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 -0.0046 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1259 -0.0535 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4396 1.1449 -0.1724 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 0.0784 0.0616 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7448 1.1144 0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 -1.0555 -0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5168 -2.1419 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9875 -2.1452 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3351 2.0981 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8592 0.9570 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9980 -0.7540 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7505 1.1219 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 1.9184 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
4 3 2 0
4 1 1 0
5 2 1 0
6 4 1 0
7 5 2 0
7 3 1 0
8 5 1 0
9 6 1 0
10 6 2 0
11 1 1 0
12 2 1 0
13 3 1 0
14 8 1 0
15 8 1 0
16 9 1 0
17 9 1 0
M END
> <ligand_id> (475)
4FG_4YPX_A_301
> <dft_energy> (475)
-296621.56638971885
$$$$
RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
-1.1344 1.1875 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1560 -1.2022 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5157 1.1405 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5382 -1.1247 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0391 0.7303 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 -0.6365 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4215 -0.0146 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0247 0.0199 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2106 0.0130 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 1.1201 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8322 -1.0809 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5928 2.1188 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6748 -2.1692 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1045 2.0484 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1423 -2.0231 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8319 1.4508 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9570 -1.3028 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5418 -2.0445 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0
4 2 1 0
6 5 2 0
7 2 2 0
7 1 1 0
8 7 1 0
9 4 2 0
9 3 1 0
10 8 2 0
10 5 1 0
11 8 1 0
11 6 1 0
12 1 1 0
13 2 1 0
14 3 1 0
15 4 1 0
16 5 1 0
17 6 1 0
18 11 1 0
M END
> <ligand_id> (476)
4FL_4YPZ_A_301
> <dft_energy> (476)
-297220.12592213944
$$$$
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
> <ligand_id> (477)
4FN_4YQ1_A_301
> <dft_energy> (477)
-878736.1777992705
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
4.5829 0.7485 0.5311 F 0 0 0 0 0 0 0 0 0 0 0 0
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3.2515 -0.9469 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 9 1 0
23 9 1 0
24 10 1 0
25 11 1 0
26 11 1 0
27 12 1 0
28 12 1 0
29 13 1 0
30 14 1 0
M END
> <ligand_id> (478)
4FP_2OHN_A_405
> <dft_energy> (478)
-390268.8404524034
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
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1.9076 1.6042 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 6 1 0
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14 10 1 0
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15 8 1 0
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7 22 1 6
8 23 1 6
24 11 1 0
25 11 1 0
26 12 1 0
27 15 1 0
M END
> <ligand_id> (479)
4FV_4YQ8_A_301
> <dft_energy> (479)
-475164.12508969527
$$$$
RDKit 3D
34 35 0 0 0 0 0 0 0 0999 V2000
2.6785 -2.6235 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
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27 13 1 0
28 13 1 0
29 13 1 0
30 14 1 0
31 14 1 0
32 16 1 0
33 16 1 0
34 17 1 0
M END
> <ligand_id> (480)
4FX_4YQ6_A_301
> <dft_energy> (480)
-538304.92339315
$$$$
RDKit 3D
38 39 0 0 0 0 0 0 0 0999 V2000
-4.3953 0.9506 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
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33 14 1 0
34 15 1 0
35 15 1 0
36 17 1 0
37 17 1 0
38 18 1 0
M END
> <ligand_id> (481)
4G0_4YQ5_A_301
> <dft_energy> (481)
-550513.0879437075
$$$$
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
2.3592 2.6911 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
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22 20 1 0
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24 20 1 0
24 15 1 0
25 22 1 0
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28 23 1 0
28 8 1 0
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45 21 1 0
46 21 1 0
47 21 1 0
48 22 1 0
49 22 1 0
50 24 1 0
51 25 1 0
M END
> <ligand_id> (482)
4G1_4YQ3_A_301
> <dft_energy> (482)
-779986.6099034908
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
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28 15 1 0
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31 18 1 0
M END
> <ligand_id> (483)
4G3_4YQ4_A_301
> <dft_energy> (483)
-513628.8780844684
$$$$
RDKit 3D
38 39 0 0 0 0 0 0 0 0999 V2000
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1.4152 -1.6289 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2754 -1.2094 -0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.5074 -0.9542 1.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5426 1.2681 -0.1889 N 0 0 0 0 0 0 0 0 0 0 0 0
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6.0291 -1.5301 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1106 0.9389 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4527 1.1332 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8557 -2.6545 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0386 2.2265 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0778 0.6719 2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8565 -1.4289 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1747 1.7725 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7023 0.1318 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2592 1.5137 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5950 2.9490 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 2.6756 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 3.3374 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6614 -2.6153 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 -1.7920 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3613 -0.5946 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9822 -1.6361 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9275 -0.4310 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
4 1 1 0
5 2 1 0
6 3 2 0
8 7 2 0
8 3 1 0
9 4 2 0
10 9 1 0
10 5 2 0
11 6 1 0
12 8 1 0
15 9 1 0
16 11 2 0
16 7 1 0
17 12 1 0
18 15 1 0
18 11 1 0
19 14 1 0
19 13 1 0
19 10 1 0
20 12 2 0
21 1 1 0
22 2 1 0
23 3 1 0
24 4 1 0
25 5 1 0
26 6 1 0
27 7 1 0
28 13 1 0
29 13 1 0
30 13 1 0
31 14 1 0
32 14 1 0
33 14 1 0
34 15 1 0
35 15 1 0
36 17 1 0
37 17 1 0
38 18 1 0
M END
> <ligand_id> (484)
4G4_4YQ7_A_301
> <dft_energy> (484)
-550511.3164469929
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
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-1.5971 -1.1814 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4333 -0.0999 0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1167 1.2594 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1119 1.7170 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1319 -0.0838 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3415 -3.3468 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 2.9435 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5265 2.9446 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7094 0.7177 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0588 -3.3192 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1358 4.2189 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3067 5.0239 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0424 3.4186 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5829 1.0305 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 1 0
8 4 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
12 7 1 0
13 1 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
17 13 1 0
18 15 1 0
19 17 1 0
20 19 2 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 2 0
24 19 1 0
25 1 1 0
26 5 1 0
27 10 1 0
28 11 1 0
29 12 1 0
30 14 1 0
31 18 1 0
32 18 1 0
33 18 1 0
34 20 1 0
35 21 1 0
36 22 1 0
37 23 1 0
38 24 1 0
M END
> <ligand_id> (485)
4GD_4YO6_B_501
> <dft_energy> (485)
-665601.8205557754
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
-4.8123 -0.1695 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5767 1.1850 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7076 -1.2163 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 -0.9368 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 1.7519 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 -1.8226 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9383 0.4730 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9606 -0.0243 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7168 -0.3844 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4695 0.9798 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5076 -1.2325 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3033 0.5977 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7459 -1.2649 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7519 -0.1035 -0.8160 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3703 1.9223 -0.0737 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6989 -1.8122 -0.3136 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3640 1.6119 -0.6441 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7137 -0.6214 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2965 1.8000 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4952 -1.6310 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0731 -1.9910 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 2.8039 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2588 -2.7350 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 1.3680 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 -0.7102 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 -2.1051 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2577 2.3833 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5532 2.4847 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9454 -2.5733 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6523 0.9751 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
4 1 1 0
5 2 1 0
6 3 2 0
8 7 2 0
8 3 1 0
9 4 2 0
10 9 1 0
10 5 2 0
11 6 1 0
12 8 1 0
13 9 1 0
14 11 2 0
14 7 1 0
15 12 1 0
16 13 1 0
16 11 1 0
17 12 2 0
18 10 1 0
19 1 1 0
20 2 1 0
21 3 1 0
22 4 1 0
23 5 1 0
24 6 1 0
25 7 1 0
26 13 1 0
27 13 1 0
28 15 1 0
29 15 1 0
30 16 1 0
31 18 1 0
M END
> <ligand_id> (486)
4GM_4YQB_A_301
> <dft_energy> (486)
-513624.56879223714
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
1.7300 1.4824 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 0.2505 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4974 -0.8787 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 0.5059 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8295 0.0642 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8251 0.4212 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9688 -0.2841 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5596 -0.2093 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 -0.3480 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6170 -0.3739 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4228 1.6340 -0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1735 -0.7310 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9759 -2.1238 0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5989 1.1786 -0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6397 0.6823 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3718 -1.0367 0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2776 2.4179 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6920 0.2800 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6801 1.4919 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3749 -1.2148 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3346 -2.8945 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9855 -2.2304 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5969 1.0540 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2248 2.1058 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9571 1.6386 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 2 1 0
7 6 1 0
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10 9 1 0
10 8 1 0
11 4 2 0
11 1 1 0
12 4 1 0
12 3 2 0
13 3 1 0
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15 4 1 0
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22 8 1 0
23 8 1 0
24 9 1 0
25 9 1 0
26 10 1 0
27 13 1 0
28 13 1 0
29 14 1 0
30 14 1 0
31 15 1 0
M END
> <ligand_id> (487)
4GT_4YQJ_A_301
> <dft_energy> (487)
-464145.6736347657
$$$$
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
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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
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-3.0294 0.7484 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5435 0.7109 -1.5574 N 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
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-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
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7 6 1 0
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11 10 1 0
11 1 2 0
12 10 1 0
12 2 1 0
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16 8 2 0
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18 15 1 0
18 4 1 0
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21 17 1 0
21 1 1 0
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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
> <ligand_id> (488)
4GX_4YQI_A_301
> <dft_energy> (488)
-617836.2361010846
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
3.6797 1.3747 1.1524 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2961 -0.7748 0.3392 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 -0.0996 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0407 0.7345 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2242 0.8510 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2771 -1.1108 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8268 -0.2609 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4628 0.2308 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6523 -1.6820 -0.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2382 -0.6538 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
8 3 1 0
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8 1 1 0
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11 4 2 0
12 5 1 0
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14 13 1 0
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16 7 1 0
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20 5 1 0
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22 6 1 0
23 7 1 0
24 7 1 0
25 12 1 0
26 13 1 0
27 14 1 0
28 14 1 0
29 15 1 0
30 15 1 0
31 16 1 0
32 16 1 0
M END
> <ligand_id> (489)
4GY_4YQG_A_301
> <dft_energy> (489)
-477304.6641870797
$$$$
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
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4.2399 -1.5127 2.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4170 1.2303 0.8084 N 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
> <ligand_id> (490)
4GZ_4YQD_A_301
> <dft_energy> (490)
-793751.5741726537
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
1.8910 -1.1557 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7763 -0.5874 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1756 -0.6485 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0606 -0.0790 1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1747 -1.1320 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7467 -0.1148 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6450 0.1441 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3220 0.2234 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 -2.3682 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1954 -1.6800 0.0517 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2736 -1.0262 0.8926 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.9553 1.2284 1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.5490 0.3350 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2471 3.0543 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6527 2.5564 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3222 2.8124 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4112 2.4217 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 -1.6676 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0
4 2 1 0
5 2 2 0
5 1 1 0
6 4 2 0
6 3 1 0
8 7 1 0
9 7 1 0
11 10 1 0
11 5 1 0
12 11 1 0
12 10 1 0
13 7 2 0
14 8 2 0
15 8 1 0
17 12 1 0
17 9 1 0
18 9 2 0
21 14 1 0
21 13 1 0
22 16 1 0
22 6 1 0
22 20 2 0
22 19 2 0
23 1 1 0
24 2 1 0
25 3 1 0
26 4 1 0
27 10 1 0
28 10 1 0
11 29 1 6
12 30 1 1
31 15 1 0
32 15 1 0
33 16 1 0
34 16 1 0
35 17 1 0
M END
> <ligand_id> (491)
4H4_4YQL_A_301
> <dft_energy> (491)
-902757.3054947266
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
-0.7476 -0.4668 -0.5947 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6397 0.8616 0.2774 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9204 -0.9884 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4627 -0.8496 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5572 0.1373 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9310 -0.2436 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1948 0.8674 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8328 -1.4253 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2874 1.2847 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5098 0.7554 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5342 1.4404 -0.1512 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3869 0.3393 0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3873 -1.4941 0.3265 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7061 -2.0160 0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7755 1.8802 0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5160 -1.0182 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7609 -1.6829 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6202 0.8510 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3612 1.5655 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2489 -1.4626 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 2.2732 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8553 1.3441 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8503 1.7320 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3215 0.0404 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2618 0.8231 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 -2.2074 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3179 -1.6474 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 1 0
6 5 1 0
6 2 2 0
7 1 1 0
8 3 1 0
8 1 1 0
9 7 1 0
11 5 2 0
12 10 1 0
12 9 1 0
12 3 1 0
13 6 1 0
14 4 2 0
15 11 1 0
15 2 1 0
16 3 1 0
17 3 1 0
18 7 1 0
19 7 1 0
20 8 1 0
21 8 1 0
22 9 1 0
23 9 1 0
24 10 1 0
25 10 1 0
26 10 1 0
27 13 1 0
28 13 1 0
M END
> <ligand_id> (492)
4HQ_4YQR_A_301
> <dft_energy> (492)
-462674.7168179818
$$$$
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
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-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
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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
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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
> <ligand_id> (493)
4HW_4YTC_A_4000
> <dft_energy> (493)
-711848.7111865287
$$$$
RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
-4.3596 -1.3988 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6859 1.6893 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6668 1.9799 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2712 -0.5332 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5385 0.9069 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 -0.4154 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 0.8019 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4352 1.0666 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3795 -0.9765 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.1290 -1.2720 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4565 -2.4811 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 -0.9581 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8277 -0.9825 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4158 2.4840 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 2.9963 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6366 -1.7256 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5754 1.5549 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
6 5 1 0
6 4 2 0
6 2 1 0
8 3 1 0
9 8 2 0
9 4 1 0
10 8 1 0
10 7 1 0
11 5 2 0
12 7 2 0
13 5 1 0
13 1 1 0
14 9 1 0
14 7 1 0
15 1 1 0
16 1 1 0
17 1 1 0
18 2 1 0
19 3 1 0
20 4 1 0
21 10 1 0
M END
> <ligand_id> (494)
4I8_5MPZ_A_1201
> <dft_energy> (494)
-441356.71391626657
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
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0.0219 -1.0141 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8644 0.8269 1.2359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4553 -0.1077 0.2276 S 0 0 0 0 0 6 0 0 0 0 0 0
2.8052 -1.4919 0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 0.4321 -1.2523 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7087 0.0455 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0755 1.2339 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1210 -1.1089 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3113 0.4970 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9004 1.0239 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5541 -1.9284 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6815 1.4298 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7854 2.2852 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6226 1.2629 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5798 -0.2924 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8807 -1.7043 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6496 2.0319 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7016 -1.1910 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4823 -1.8574 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0810 -1.3266 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0
5 4 1 0
5 3 1 0
7 6 2 0
8 7 2 0
9 7 1 0
10 7 1 0
10 2 2 0
11 5 2 0
11 2 1 0
12 10 1 0
12 4 2 0
13 1 1 0
14 1 1 0
15 1 1 0
16 2 1 0
17 3 1 0
18 3 1 0
19 4 1 0
20 9 1 0
21 9 1 0
22 11 1 0
23 12 1 0
24 13 1 0
25 13 1 0
26 13 1 0
M END
> <ligand_id> (495)
4JE_4YXU_A_304
> <dft_energy> (495)
-599032.954814085
$$$$
RDKit 3D
39 43 0 0 0 0 0 0 0 0999 V2000
6.7415 0.3548 0.3274 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.2734 0.5369 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5913 -3.4313 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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14 9 1 0
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16 15 2 0
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17 12 2 0
18 15 1 0
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20 19 2 0
21 19 1 0
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24 21 2 0
25 24 1 0
25 20 1 0
26 24 1 0
27 26 2 0
27 23 1 0
28 4 1 0
29 5 1 0
30 6 1 0
31 8 1 0
32 14 1 0
33 18 1 0
34 18 1 0
35 20 1 0
36 22 1 0
37 23 1 0
38 25 1 0
39 27 1 0
M END
> <ligand_id> (496)
4K0_4AOI_A_2345
> <dft_energy> (496)
-734204.1858043508
$$$$
RDKit 3D
31 30 0 0 0 0 0 0 0 0999 V2000
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-1.8560 0.2732 2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5260 -0.3104 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1940 -1.4761 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7701 1.9459 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0705 2.2211 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 12 1 0
14 12 1 0
15 14 1 0
4 16 1 6
17 5 1 0
18 5 1 0
19 3 1 0
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21 6 1 0
22 7 1 0
23 8 1 0
24 9 1 0
25 11 1 0
26 13 1 0
27 13 1 0
28 13 1 0
29 15 1 0
30 15 1 0
31 15 1 0
M END
> <ligand_id> (497)
4KJ_4FVZ_B_803
> <dft_energy> (497)
-476662.2495564451
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
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-1.3173 -0.2387 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5948 -1.0682 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3602 -2.0080 0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.3657 -1.9918 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1013 1.4741 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2684 -0.0422 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4562 2.0381 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6248 1.7304 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4230 -1.4827 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2161 -2.7451 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3539 3.1140 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7895 2.7219 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3562 3.3864 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 3.1136 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2308 2.6452 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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6 5 1 0
7 6 1 0
7 2 1 0
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10 9 1 0
11 10 1 0
12 11 1 0
13 11 1 0
14 13 2 0
15 13 1 0
16 15 2 0
17 16 1 0
18 16 1 0
18 10 2 0
19 18 1 0
20 19 2 0
20 8 1 0
21 3 1 0
22 3 1 0
23 4 1 0
24 4 1 0
25 5 1 0
26 5 1 0
27 6 1 0
28 6 1 0
29 9 1 0
30 12 1 0
31 12 1 0
32 12 1 0
33 15 1 0
34 17 1 0
35 17 1 0
36 17 1 0
37 19 1 0
38 20 1 0
M END
> <ligand_id> (498)
4L2_4Z6H_A_201
> <dft_energy> (498)
-552929.5411933219
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
0.9889 -0.3573 -2.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 -0.2655 -1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 -0.9425 -1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0693 -0.8398 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3540 -1.3591 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3065 1.2788 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3406 3.1788 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6057 2.1307 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9623 -3.2657 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
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9 8 1 0
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11 10 1 0
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13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
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19 18 2 0
20 19 1 0
21 20 2 0
21 15 1 0
21 11 1 0
22 18 1 0
23 22 1 0
24 22 2 0
25 1 1 0
26 1 1 0
27 1 1 0
28 3 1 0
29 5 1 0
30 7 1 0
31 9 1 0
32 12 1 0
33 13 1 0
34 14 1 0
35 17 1 0
36 17 1 0
37 23 1 0
38 23 1 0
M END
> <ligand_id> (499)
4L6_4Z3V_A_705
> <dft_energy> (499)
-665620.2413470242
$$$$
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
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-0.4088 -0.3675 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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1.9797 2.8169 0.6793 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.3184 2.3429 -1.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5220 3.9682 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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5 4 1 0
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10 5 1 0
12 11 2 0
13 12 1 0
14 13 2 0
17 16 2 0
18 17 1 0
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20 4 1 0
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20 2 1 0
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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
> <ligand_id> (500)
4L9_4Z7M_B_302
> <dft_energy> (500)
-954008.5132354134
$$$$
RDKit 3D
51 55 0 0 0 0 0 0 0 0999 V2000
-1.2461 -2.9208 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 -3.5733 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 -2.1146 1.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6325 -3.4008 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8930 -1.9428 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7894 -1.6126 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6944 1.8927 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 -3.0082 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4260 -2.5672 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0724 -3.9042 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 -1.3284 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2974 2.6572 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5705 -3.6930 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0490 3.3764 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4167 1.8091 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5753 0.9452 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3441 3.5559 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3996 3.4537 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0565 5.0170 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 2 1 0
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7 6 2 0
10 8 1 0
11 5 1 0
11 4 2 0
12 9 2 0
12 6 1 0
13 7 1 0
14 13 2 0
14 9 1 0
15 8 2 0
17 15 1 0
18 16 2 0
19 18 1 0
19 17 1 0
22 21 1 0
24 10 2 0
25 17 2 0
26 24 1 0
26 15 1 0
26 11 1 0
27 25 1 0
27 16 1 0
27 13 1 0
28 21 1 0
28 20 1 0
28 12 1 0
29 19 2 0
30 20 2 0
31 22 1 0
31 20 1 0
32 23 1 0
32 18 1 0
33 14 1 0
34 1 1 0
35 2 1 0
36 3 1 0
37 4 1 0
38 5 1 0
39 6 1 0
40 7 1 0
41 8 1 0
42 9 1 0
43 10 1 0
44 16 1 0
45 21 1 0
46 21 1 0
47 22 1 0
48 22 1 0
49 23 1 0
50 23 1 0
51 23 1 0
M END
> <ligand_id> (501)
4LK_5AXP_B_1003
> <dft_energy> (501)
-980679.5460968666
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
4.0355 0.1523 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7609 -0.4666 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 0.3740 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8403 1.5747 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4161 -0.3416 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 -1.7283 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 -2.4044 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0665 -1.7219 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0194 -0.3357 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7920 0.3778 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1246 1.7579 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4839 1.8377 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0276 0.5830 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7657 -0.6532 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1550 0.7761 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1548 0.7811 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 -2.2925 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8674 -3.4840 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0099 -2.2484 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4264 2.5684 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1155 2.7055 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0107 0.3711 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 3 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 5 1 0
11 10 1 0
12 11 2 0
13 12 1 0
13 9 1 0
14 1 1 0
15 1 1 0
16 1 1 0
17 6 1 0
18 7 1 0
19 8 1 0
20 11 1 0
21 12 1 0
22 13 1 0
M END
> <ligand_id> (502)
4ME_4B35_A_1351
> <dft_energy> (502)
-371555.3952486647
$$$$
RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
-1.8281 -0.5568 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3199 0.7590 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 0.9736 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9042 -0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4157 -1.4207 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9475 -1.6332 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2442 1.7658 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3175 0.1137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 1.2680 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0527 -0.8518 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4541 1.9717 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1110 -2.2449 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3583 -2.6292 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6076 0.0875 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7995 2.6208 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 1 1 0
8 2 1 0
9 4 1 0
10 9 2 0
11 9 1 0
12 3 1 0
13 5 1 0
14 6 1 0
15 7 1 0
16 8 1 0
M CHG 2 9 1 11 -1
M END
> <ligand_id> (503)
4NC_5CHR_B_202
> <dft_energy> (503)
-368728.3221218824
$$$$
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
-1.8744 -0.3817 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8808 2.3110 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 1.7273 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 0.3762 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7944 1.5583 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 0.1903 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9651 -1.4260 0.3269 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6465 -0.1973 -0.3684 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5673 -0.4691 -1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2438 -0.7849 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1171 -2.0231 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6666 -2.0941 0.3548 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1452 0.8923 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 0.6914 1.6796 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2396 2.1151 0.0404 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9012 3.3697 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7998 2.3389 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 -0.0887 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0320 2.0211 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8900 2.7801 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7109 -1.2689 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1520 -1.7298 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5486 0.1693 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9128 -1.3176 -2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 0.4059 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4457 -2.9307 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
4 3 1 0
4 1 2 0
5 2 1 0
6 5 2 0
6 1 1 0
8 7 1 0
9 8 1 0
10 9 1 0
10 6 1 0
11 10 2 0
12 11 1 0
12 1 1 0
13 8 1 0
14 13 2 0
15 13 1 0
16 2 1 0
17 3 1 0
18 4 1 0
19 5 1 0
20 15 1 0
21 7 1 0
22 7 1 0
8 23 1 6
24 9 1 0
25 9 1 0
26 11 1 0
M END
> <ligand_id> (504)
4OG_4ZIB_A_512
> <dft_energy> (504)
-646161.5248824606
$$$$
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
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-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
> <ligand_id> (505)
4PX_5C2H_A_903
> <dft_energy> (505)
-740728.1843635611
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
-3.4623 1.1411 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 0.2200 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3042 0.8830 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6498 1.3035 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3669 -0.9911 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3775 -0.8614 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3413 1.8343 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6582 0.3811 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0696 -1.4283 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0071 -0.5061 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8200 -2.1223 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4669 1.1124 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9556 2.0124 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8439 2.3642 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1771 -1.7053 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6897 0.7013 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8644 -2.4894 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 -2.9047 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8307 -2.2422 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0
6 2 2 0
7 2 1 0
7 1 1 0
8 7 2 0
9 2 1 0
10 9 2 0
10 3 1 0
11 5 2 0
11 4 1 0
12 5 1 0
13 12 2 0
13 6 1 0
13 3 1 0
14 6 1 0
15 1 1 0
16 1 1 0
17 4 1 0
18 5 1 0
19 11 1 0
20 12 1 0
21 14 1 0
22 14 1 0
M END
> <ligand_id> (506)
4RU_4ZLY_A_705
> <dft_energy> (506)
-403156.5463883047
$$$$
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
> <ligand_id> (507)
4RV_4ZLZ_A_705
> <dft_energy> (507)
-583007.8633781351
$$$$
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
0.2585 0.6597 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1258 0.4935 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0100 1.5907 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 1.3988 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8590 0.1034 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 -0.9802 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6442 -0.8159 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7544 -1.9101 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5794 -1.7174 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1022 -0.4184 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5993 -0.2514 -0.6047 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9613 0.9637 -1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 -0.3455 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8905 0.7615 1.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6415 1.6597 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0185 2.2434 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1506 -2.9081 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2529 -2.5612 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9856 -1.0518 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0341 1.6213 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3450 -0.2895 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9892 -1.2914 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9322 0.7445 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 6 1 0
7 2 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 1 1 0
11 10 1 0
12 11 1 0
13 11 1 0
14 13 1 0
15 1 1 0
16 3 1 0
17 4 1 0
18 5 1 0
19 6 1 0
20 8 1 0
21 9 1 0
11 22 1 6
23 12 1 0
24 13 1 0
25 13 1 0
26 14 1 0
M END
> <ligand_id> (508)
4T7_4ZXW_A_501
> <dft_energy> (508)
-386157.92502949026
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
-2.9955 -0.2860 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4059 0.5805 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 0.9756 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6369 0.3145 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5051 -1.1015 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6745 0.8480 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9075 0.8918 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8172 -1.3915 -0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6198 -1.9349 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0102 0.0611 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8552 -1.3394 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6055 1.8068 -0.4296 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3102 -0.0398 0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6631 0.9513 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9537 1.8819 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0023 1.9670 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2474 -2.3022 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5118 -3.0087 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7523 -1.9359 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5424 2.1744 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9050 2.2679 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0
6 5 2 0
7 5 1 0
8 5 1 0
9 6 1 0
10 6 1 0
11 9 1 0
11 7 2 0
11 1 1 0
12 8 2 0
12 2 1 0
13 12 1 0
13 10 2 0
14 3 1 0
14 1 1 0
15 1 2 0
16 2 1 0
17 2 2 0
18 3 1 0
19 3 1 0
20 4 1 0
21 4 1 0
22 4 1 0
23 7 1 0
24 8 1 0
25 9 1 0
26 10 1 0
27 13 1 0
28 16 1 0
29 16 1 0
M END
> <ligand_id> (509)
4UM_5BOT_B_301
> <dft_energy> (509)
-502186.7394573399
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
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45 24 1 0
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M END
> <ligand_id> (510)
4V3_5BRH_A_500
> <dft_energy> (510)
-1099440.5901433716
$$$$
RDKit 3D
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41 19 1 0
42 20 1 0
43 22 1 0
44 23 1 0
M END
> <ligand_id> (511)
4V5_5BRF_A_500
> <dft_energy> (511)
-731911.0403929533
$$$$
RDKit 3D
50 54 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (512)
4V8_5BUE_A_401
> <dft_energy> (512)
-777447.2707711321
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
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36 20 1 0
37 21 1 0
M END
> <ligand_id> (513)
4V9_5BUI_A_402
> <dft_energy> (513)
-612675.7960804229
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (514)
4VB_5BUJ_A_401
> <dft_energy> (514)
-607675.3560441997
$$$$
RDKit 3D
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M END
> <ligand_id> (515)
4W1_5BX7_A_401
> <dft_energy> (515)
-515526.53209139814
$$$$
RDKit 3D
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M CHG 2 2 1 15 -1
M END
> <ligand_id> (516)
4WF_3ZLL_B_400
> <dft_energy> (516)
-512257.3531519432
$$$$
RDKit 3D
59 62 0 0 0 0 0 0 0 0999 V2000
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54 30 1 0
55 30 1 0
56 33 1 0
57 33 1 0
58 33 1 0
59 34 1 0
M END
> <ligand_id> (517)
4ZQ_5CAS_A_1102
> <dft_energy> (517)
-1097897.5302476054
$$$$
RDKit 3D
59 62 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (518)
4ZR_5CAU_A_1102
> <dft_energy> (518)
-1097880.9291133778
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (519)
50C_5CCZ_A_801
> <dft_energy> (519)
-408901.1751740443
$$$$
RDKit 3D
41 44 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (520)
532_3S7M_A_1
> <dft_energy> (520)
-895385.171370069
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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1.8336 3.1003 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.0491 -0.4362 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4466 0.4049 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5142 -1.3590 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7998 -2.6725 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3617 -2.1209 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 2 1 0
6 5 2 0
7 6 1 0
8 6 1 0
8 4 2 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 2 0
13 11 1 0
14 13 1 0
15 13 1 0
16 15 2 0
17 10 2 0
18 17 1 0
18 15 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
22 21 1 0
23 22 1 0
24 23 1 0
25 23 1 0
26 25 1 0
27 26 1 0
28 27 2 0
29 28 1 0
30 29 2 0
30 26 1 0
31 3 1 0
32 4 1 0
33 5 1 0
34 14 1 0
35 14 1 0
36 14 1 0
37 17 1 0
38 19 1 0
39 22 1 0
23 40 1 1
41 24 1 0
42 24 1 0
43 24 1 0
44 25 1 0
45 25 1 0
46 28 1 0
M END
> <ligand_id> (521)
533_3FMH_A_361
> <dft_energy> (521)
-931662.2476694263
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
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0.6549 4.8213 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9301 5.0067 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 4.8569 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 5 1 0
7 3 2 0
9 3 1 0
11 9 2 0
12 11 1 0
12 5 2 0
13 12 1 0
13 8 1 0
13 6 2 0
14 6 1 0
15 14 2 0
15 8 1 0
16 8 1 0
17 16 2 0
18 17 1 0
18 2 1 0
19 18 2 0
20 19 1 0
20 4 1 0
21 20 2 0
21 16 1 0
21 10 1 0
22 15 1 0
22 10 2 0
23 22 1 0
24 4 1 0
25 14 1 0
26 1 1 0
27 1 1 0
28 1 1 0
29 7 1 0
30 9 1 0
31 11 1 0
32 17 1 0
33 19 1 0
34 23 1 0
35 23 1 0
36 23 1 0
37 24 1 0
38 24 1 0
39 24 1 0
40 25 1 0
41 25 1 0
42 25 1 0
M END
> <ligand_id> (522)
540_3SN7_A_780
> <dft_energy> (522)
-708528.7676341352
$$$$
RDKit 3D
25 25 0 0 0 0 0 0 0 0999 V2000
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0.1698 3.0037 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2827 1.5176 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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5 4 1 0
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16 5 1 0
17 8 1 0
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19 8 1 0
20 9 1 0
21 10 1 0
22 10 1 0
23 11 1 0
24 11 1 0
25 12 1 0
M END
> <ligand_id> (523)
54W_5GIH_A_302
> <dft_energy> (523)
-325832.24813150713
$$$$
RDKit 3D
25 25 0 0 0 0 0 0 0 0999 V2000
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2.2579 2.8417 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2992 -2.2973 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 1 1 0
13 2 1 0
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16 5 1 0
17 8 1 0
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19 8 1 0
20 9 1 0
21 10 1 0
22 10 1 0
23 11 1 0
24 11 1 0
25 12 1 0
M END
> <ligand_id> (524)
54W_5GII_A_302
> <dft_energy> (524)
-325832.28748165985
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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5 4 1 0
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5 24 1 1
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26 6 1 0
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28 7 1 0
29 10 1 0
30 12 1 0
31 15 1 0
32 16 1 0
33 20 1 0
34 20 1 0
M END
> <ligand_id> (525)
553_3DU8_B_553
> <dft_energy> (525)
-598237.3821656125
$$$$
RDKit 3D
30 33 0 0 0 0 0 0 0 0999 V2000
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2.6500 0.1651 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.5636 -1.4560 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2505 2.1953 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 6 1 0
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25 10 1 0
26 15 1 0
27 17 1 0
28 19 1 0
29 20 1 0
30 21 1 0
M END
> <ligand_id> (526)
55H_5CTY_B_305
> <dft_energy> (526)
-807461.51192676
$$$$
RDKit 3D
49 52 0 0 0 0 0 0 0 0999 V2000
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3.2635 -3.1205 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5831 -2.3051 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8105 -0.8781 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4397 2.3641 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0551 2.6924 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3150 -1.9635 2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5172 -3.1382 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6716 0.7610 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6543 2.1661 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3618 1.2503 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5331 3.8193 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 -0.2402 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
6 5 1 0
7 6 1 0
7 4 1 0
8 7 1 0
9 8 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
17 3 1 0
18 17 2 0
19 18 1 0
19 1 2 0
20 17 1 0
20 14 2 0
20 10 1 0
21 1 1 0
22 21 1 0
23 22 2 0
23 2 1 0
24 5 1 0
24 4 1 0
25 5 2 0
26 19 1 0
26 8 1 0
27 16 1 0
27 12 1 0
28 15 1 0
28 11 1 0
29 3 1 0
30 4 1 0
31 4 1 0
32 6 1 0
33 6 1 0
7 34 1 1
8 35 1 1
36 9 1 0
37 9 1 0
38 9 1 0
39 10 1 0
40 13 1 0
41 14 1 0
42 15 1 0
43 15 1 0
44 15 1 0
45 16 1 0
46 16 1 0
47 16 1 0
48 22 1 0
49 24 1 0
M END
> <ligand_id> (527)
55M_5CXH_A_701
> <dft_energy> (527)
-1028522.5423183006
$$$$
RDKit 3D
40 43 0 0 0 0 0 0 0 0999 V2000
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1.2885 0.4750 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5975 3.5279 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1851 1.6773 3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 3.0542 3.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3692 -4.1751 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5616 -1.7647 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2578 -0.9696 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5966 -2.7206 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0
5 4 1 0
7 6 2 0
7 5 1 0
8 1 1 0
10 2 1 0
11 10 2 0
12 9 1 0
12 2 1 0
13 10 1 0
13 9 1 0
14 9 1 0
15 14 1 0
16 14 1 0
17 16 1 0
17 7 1 0
18 6 1 0
19 18 1 0
19 5 2 0
20 17 2 0
20 3 1 0
21 8 2 0
21 3 1 0
22 21 1 0
23 22 2 0
23 1 1 0
24 1 1 0
25 2 1 0
26 4 1 0
27 6 1 0
28 8 1 0
9 29 1 1
30 12 1 0
31 12 1 0
14 32 1 1
33 15 1 0
34 15 1 0
35 15 1 0
36 20 1 0
37 22 1 0
38 24 1 0
39 24 1 0
40 24 1 0
M END
> <ligand_id> (528)
55Y_5CY3_A_701
> <dft_energy> (528)
-918049.8918905292
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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1.1520 1.5402 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8879 3.6375 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7769 0.4876 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
6 1 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
11 7 1 0
11 3 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 9 1 0
19 18 1 0
19 17 1 0
20 18 2 0
21 7 2 0
22 1 1 0
23 1 1 0
24 2 1 0
25 2 1 0
26 3 1 0
27 4 1 0
28 4 1 0
29 5 1 0
30 5 1 0
31 6 1 0
32 6 1 0
33 8 1 0
34 8 1 0
9 35 1 6
36 10 1 0
37 10 1 0
38 12 1 0
39 13 1 0
40 14 1 0
41 15 1 0
42 16 1 0
43 19 1 0
M END
> <ligand_id> (529)
566_4U0J_A_401
> <dft_energy> (529)
-578379.6511073018
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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-3.6977 3.3027 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 7 1 0
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12 11 1 0
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12 3 1 0
9 15 1 6
17 15 2 0
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19 8 1 0
20 19 1 0
21 20 2 0
21 15 1 0
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22 2 1 0
22 10 1 0
22 6 1 0
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25 24 1 0
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28 27 2 0
28 23 1 0
29 27 1 0
30 29 1 0
30 14 2 0
31 16 2 0
31 14 1 0
32 29 2 0
32 16 1 0
33 1 1 0
34 1 1 0
35 1 1 0
36 11 1 0
37 11 1 0
38 17 1 0
39 18 1 0
40 20 1 0
41 21 1 0
42 24 1 0
43 25 1 0
44 28 1 0
45 30 1 0
46 31 1 0
47 32 1 0
M END
> <ligand_id> (530)
569_3INH_A_1
> <dft_energy> (530)
-1025351.7536559016
$$$$
RDKit 3D
28 28 0 0 0 0 0 0 0 0999 V2000
0.4168 -1.2386 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
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21 6 1 0
22 8 1 0
23 8 1 0
24 9 1 0
25 9 1 0
26 9 1 0
27 11 1 0
28 13 1 0
M END
> <ligand_id> (531)
56E_5CVK_A_205
> <dft_energy> (531)
-670217.2570067486
$$$$
RDKit 3D
53 54 0 0 0 0 0 0 0 0999 V2000
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3.0800 2.7222 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 1.6248 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8188 1.8929 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0699 -0.0106 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3077 -0.4576 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9978 2.4276 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3709 2.5955 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4371 -2.3183 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9426 0.1341 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7073 -3.4333 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
8 7 1 0
9 8 2 0
10 7 2 0
11 7 1 0
12 9 1 0
13 10 1 0
14 11 1 0
17 8 1 0
18 15 1 0
19 16 1 0
20 10 1 0
20 9 1 0
21 12 1 0
21 1 1 0
22 18 1 0
22 19 1 0
23 11 2 0
24 12 2 0
27 6 1 0
28 26 2 0
28 25 2 0
28 22 1 0
28 3 1 0
29 2 1 0
30 4 1 0
31 5 1 0
32 13 1 0
33 13 1 0
34 13 1 0
35 14 1 0
36 14 1 0
37 14 1 0
38 15 1 0
39 15 1 0
40 15 1 0
41 16 1 0
42 16 1 0
43 16 1 0
44 17 1 0
45 17 1 0
46 17 1 0
47 18 1 0
48 18 1 0
49 19 1 0
50 19 1 0
51 20 1 0
52 21 1 0
53 27 1 0
M END
> <ligand_id> (532)
56M_5D25_A_201
> <dft_energy> (532)
-1053348.638926776
$$$$
RDKit 3D
48 49 0 0 0 0 0 0 0 0999 V2000
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0.7396 -0.5169 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6493 1.3843 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7183 0.0375 2.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2817 -0.7217 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3593 3.2187 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8657 1.4022 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4202 2.8075 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2096 0.7017 3.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2062 -0.7509 3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4877 0.6075 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 -2.3898 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0788 -2.5294 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7458 -0.9417 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9684 0.3984 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3935 0.3912 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7686 3.3287 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 4.0148 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9156 0.4688 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3418 0.7268 -2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8946 -0.0647 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0927 -0.0871 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 1.4514 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 2 0
7 6 1 0
8 6 2 0
10 5 1 0
11 4 1 0
12 11 1 0
13 3 2 0
14 13 1 0
15 13 1 0
15 5 1 0
16 14 1 0
16 7 1 0
17 11 2 0
18 14 2 0
19 6 1 0
20 19 2 0
20 9 1 0
21 20 1 0
22 21 2 0
22 8 1 0
23 9 2 0
24 9 1 0
25 16 1 0
26 1 1 0
27 1 1 0
28 1 1 0
29 2 1 0
30 2 1 0
31 7 1 0
32 7 1 0
33 8 1 0
34 10 1 0
35 10 1 0
36 10 1 0
37 12 1 0
38 12 1 0
39 12 1 0
40 15 1 0
41 19 1 0
42 21 1 0
43 22 1 0
44 24 1 0
45 24 1 0
46 25 1 0
47 25 1 0
48 25 1 0
M END
> <ligand_id> (533)
56Y_5D3T_A_201
> <dft_energy> (533)
-708228.6464603635
$$$$
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
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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
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-1.0903 0.8973 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-3.0340 -0.5741 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9818 -3.6513 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
> <ligand_id> (534)
56Z_3S1H_A_479
> <dft_energy> (534)
-1239133.9621027862
$$$$
RDKit 3D
29 31 0 0 0 0 0 0 0 0999 V2000
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1.5960 -0.6338 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7620 0.4438 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1404 1.6866 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7538 1.7864 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6630 2.5484 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3332 0.9015 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
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10 9 1 0
10 1 1 0
11 3 2 0
12 5 1 0
13 7 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 14 1 0
19 1 1 0
20 2 1 0
21 6 1 0
22 8 1 0
23 12 1 0
24 13 1 0
25 14 1 0
26 15 1 0
27 16 1 0
28 17 1 0
29 18 1 0
M END
> <ligand_id> (535)
57D_3EBO_A_940
> <dft_energy> (535)
-551674.3109803322
$$$$
RDKit 3D
55 59 0 0 0 0 0 0 0 0999 V2000
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-2.2731 1.5844 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5481 0.6332 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0011 -1.6381 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 -0.7641 -1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8699 -2.7852 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7848 -0.7658 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2455 1.1179 1.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3886 -1.6497 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3837 -2.4250 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6093 -2.4660 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1465 -3.6289 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0
6 2 1 0
6 1 1 0
9 8 2 0
10 3 2 0
10 5 1 0
13 11 2 0
13 8 1 0
15 14 1 0
15 4 1 0
16 15 2 0
16 2 1 0
17 5 1 0
17 2 2 0
18 3 1 0
18 4 1 0
19 6 2 0
20 1 1 0
21 20 1 0
22 21 1 0
22 7 1 0
23 7 1 0
23 1 1 0
24 22 1 0
24 12 1 0
25 12 2 0
26 12 1 0
26 11 1 0
27 26 2 0
27 9 1 0
28 27 1 0
28 22 1 0
29 8 1 0
30 13 1 0
31 7 1 0
32 7 1 0
33 9 1 0
34 10 1 0
35 11 1 0
36 14 1 0
37 14 1 0
38 14 1 0
39 16 1 0
40 17 1 0
41 18 1 0
42 20 1 0
43 20 1 0
44 21 1 0
45 21 1 0
46 23 1 0
47 23 1 0
48 24 1 0
49 24 1 0
50 29 1 0
51 29 1 0
52 29 1 0
53 30 1 0
54 30 1 0
55 30 1 0
M END
> <ligand_id> (536)
57J_5CTB_C_2301
> <dft_energy> (536)
-828623.94608113
$$$$
RDKit 3D
40 43 0 0 0 0 0 0 0 0999 V2000
-2.6408 1.0901 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2057 -0.0063 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7985 1.9930 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5883 1.3941 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 0.8891 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 0.9785 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4716 1.5776 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2395 0.3479 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2328 -0.0945 0.7591 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4132 2.3967 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2328 1.3161 -2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8159 1.6525 2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1795 2.5547 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 3 1 0
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34 19 1 0
35 20 1 0
36 21 1 0
37 22 1 0
38 23 1 0
39 24 1 0
40 24 1 0
M END
> <ligand_id> (537)
57N_5D41_A_1103
> <dft_energy> (537)
-907876.2424427319
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
0.9137 0.8374 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0857 2.4899 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2230 -2.6180 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
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25 12 1 0
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27 13 1 0
28 14 1 0
29 14 1 0
30 14 1 0
31 15 1 0
32 18 1 0
M END
> <ligand_id> (538)
57U_5D6P_B_301
> <dft_energy> (538)
-750435.0849219352
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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-0.0752 -4.6988 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 3 2 0
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36 12 1 0
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38 14 1 0
39 15 1 0
40 16 1 0
41 19 1 0
42 24 1 0
43 25 1 0
44 26 1 0
45 27 1 0
M END
> <ligand_id> (539)
57W_5D7C_B_303
> <dft_energy> (539)
-738930.1361612489
$$$$
RDKit 3D
39 42 0 0 0 0 0 0 0 0999 V2000
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34 14 1 0
35 15 1 0
36 20 1 0
37 21 1 0
38 22 1 0
39 24 1 0
M END
> <ligand_id> (540)
57X_5D7D_B_308
> <dft_energy> (540)
-881517.5365286976
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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29 17 1 0
30 18 1 0
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M END
> <ligand_id> (541)
583_5D9L_A_1001
> <dft_energy> (541)
-526705.7699440189
$$$$
RDKit 3D
57 60 0 0 0 0 0 0 0 0999 V2000
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52 33 1 0
53 33 1 0
54 33 1 0
55 34 1 0
56 34 1 0
57 34 1 0
M END
> <ligand_id> (542)
585_3FQS_A_1
> <dft_energy> (542)
-1040296.34171118
$$$$
RDKit 3D
66 71 0 0 0 0 0 0 0 0999 V2000
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-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
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-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
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-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
> <ligand_id> (543)
589_3OY1_A_1
> <dft_energy> (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
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-2.7281 -3.0485 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3615 1.4752 2.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (544)
58D_5OA4_A_402
> <dft_energy> (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
> <ligand_id> (545)
58G_5D9F_A_301
> <dft_energy> (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
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-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
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0.2086 -0.7694 -1.2271 N 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (546)
58K_5DAW_A_403
> <dft_energy> (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
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-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
> <ligand_id> (547)
58L_5DAX_A_403
> <dft_energy> (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
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-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
> <ligand_id> (548)
58N_5DBM_C_1201
> <dft_energy> (548)
-599885.2753343352
$$$$
RDKit 3D
61 65 0 0 0 0 0 0 0 0999 V2000
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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
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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
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-0.0162 5.7173 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
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-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
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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
> <ligand_id> (549)
58R_5DB2_A_601
> <dft_energy> (549)
-1333225.5010276157
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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1.2696 2.8103 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3497 2.2533 -0.3969 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 0.9295 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4768 1.7501 0.8025 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1292 0.6080 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7405 2.0241 1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2989 1.1113 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3436 -0.0028 -1.1039 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7077 3.0910 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8056 1.4446 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7452 1.1391 -2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
5 2 1 0
6 5 1 0
6 4 2 0
7 5 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 8 1 0
13 12 2 0
13 11 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 20 1 0
22 21 2 0
22 6 1 0
23 21 1 0
24 23 1 0
24 4 1 0
25 24 2 0
26 25 1 0
27 7 1 0
28 7 1 0
29 9 1 0
30 10 1 0
31 11 1 0
32 12 1 0
33 15 1 0
34 15 1 0
35 16 1 0
36 16 1 0
37 18 1 0
38 18 1 0
39 19 1 0
40 19 1 0
41 23 1 0
42 25 1 0
43 26 1 0
44 26 1 0
45 26 1 0
M CHG 2 1 -1 25 1
M END
> <ligand_id> (550)
58T_5ANU_A_1158
> <dft_energy> (550)
-774818.1015621912
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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1.8518 0.6942 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5841 1.4517 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2078 -5.2603 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1143 -4.6743 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7635 -1.9857 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1300 2.0162 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4161 2.1250 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5530 1.3322 2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8024 2.9212 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 1.6574 3.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3836 2.2770 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5325 -0.3265 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2350 2.7378 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0
4 1 1 0
5 2 1 0
6 2 1 0
8 6 2 0
10 8 1 0
10 5 2 0
12 9 1 0
12 8 1 1
14 12 1 0
14 7 1 0
14 3 2 0
16 11 1 0
16 9 2 0
16 7 1 0
17 7 1 0
18 12 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 18 1 0
24 22 1 0
25 24 1 0
25 13 2 0
26 15 2 0
26 13 1 0
27 15 1 0
27 24 2 0
28 1 1 0
29 1 1 0
30 1 1 0
31 4 1 0
32 4 1 0
33 6 1 0
34 10 1 0
35 11 1 0
36 11 1 0
37 17 1 0
38 17 1 0
39 17 1 0
40 19 1 0
41 20 1 0
42 21 1 0
43 23 1 0
44 25 1 0
45 26 1 0
46 27 1 0
M END
> <ligand_id> (551)
591_3S7L_A_1
> <dft_energy> (551)
-749746.6640119149
$$$$
RDKit 3D
49 53 0 0 0 0 0 0 0 0999 V2000
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3.2621 0.9719 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 16 1 6
17 16 1 0
18 17 1 0
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20 19 1 0
20 15 1 0
21 19 1 0
22 21 1 0
23 22 1 0
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17 37 1 6
38 18 1 0
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19 40 1 6
41 20 1 0
42 20 1 0
43 21 1 0
44 21 1 0
22 45 1 1
46 23 1 0
47 23 1 0
48 24 1 0
49 24 1 0
M END
> <ligand_id> (552)
593_3IND_A_1
> <dft_energy> (552)
-638452.8803531952
$$$$
RDKit 3D
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33 3 1 0
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37 11 1 0
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39 13 1 0
40 17 1 0
41 18 1 0
42 19 1 0
43 20 1 0
44 27 1 0
45 28 1 0
M END
> <ligand_id> (553)
59B_5DCZ_A_1203
> <dft_energy> (553)
-796202.63572605
$$$$
RDKit 3D
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30 59 1 1
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61 31 1 0
62 31 1 0
63 35 1 0
64 36 1 0
65 37 1 0
M END
> <ligand_id> (554)
59D_5DE1_B_502
> <dft_energy> (554)
-1056932.7554432452
$$$$
RDKit 3D
52 56 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (555)
59E_5DFD_A_501
> <dft_energy> (555)
-871917.2545187251
$$$$
RDKit 3D
41 44 0 0 0 0 0 0 0 0999 V2000
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35 18 1 0
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37 19 1 0
38 19 1 0
39 26 1 0
40 26 1 0
41 26 1 0
M END
> <ligand_id> (556)
59K_5DD9_A_601
> <dft_energy> (556)
-1258785.81596897
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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3.2745 -0.9174 0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3160 -1.8010 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 -1.2337 -0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5629 3.0179 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0408 -2.7445 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6500 -1.7786 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4658 -1.5933 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 -2.8442 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3902 2.1672 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
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8 7 1 0
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11 5 1 0
12 11 1 0
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14 13 1 0
15 14 1 0
16 14 1 0
16 11 1 0
17 12 1 0
18 13 1 0
19 2 1 0
20 6 1 0
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22 10 1 0
11 23 1 6
12 24 1 1
13 25 1 1
14 26 1 6
27 15 1 0
28 15 1 0
29 15 1 0
30 17 1 0
31 18 1 0
M END
> <ligand_id> (557)
5AD_4S27_A_703
> <dft_energy> (557)
-557828.75131747
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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11 5 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 14 1 0
16 11 1 0
17 12 1 0
18 13 1 0
19 2 1 0
20 6 1 0
21 10 1 0
22 10 1 0
11 23 1 6
12 24 1 1
13 25 1 1
14 26 1 6
27 15 1 0
28 15 1 0
29 15 1 0
30 17 1 0
31 18 1 0
M END
> <ligand_id> (558)
5AD_5B7Q_B_301
> <dft_energy> (558)
-557821.7483853075
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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0.6062 1.9091 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2925 0.6914 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5323 0.0833 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3172 1.7947 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0
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17 12 1 0
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22 10 1 0
11 23 1 6
12 24 1 1
13 25 1 1
14 26 1 6
27 15 1 0
28 15 1 0
29 15 1 0
30 17 1 0
31 18 1 0
M END
> <ligand_id> (559)
5AD_5EXK_C_403
> <dft_energy> (559)
-557829.3934706087
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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0.6043 1.9085 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8791 1.9885 -0.2509 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2913 0.6913 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5310 0.0838 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 23 1 6
12 24 1 1
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14 26 1 6
27 15 1 0
28 15 1 0
29 15 1 0
30 17 1 0
31 18 1 0
M END
> <ligand_id> (560)
5AD_5FEZ_A_408
> <dft_energy> (560)
-557829.4393093341
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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2.2920 0.6918 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5322 0.0840 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
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14 26 1 6
27 15 1 0
28 15 1 0
29 15 1 0
30 17 1 0
31 18 1 0
M END
> <ligand_id> (561)
5AD_5HR7_B_502
> <dft_energy> (561)
-557826.5582861325
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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1.6677 0.8474 0.3800 C 0 0 1 0 0 0 0 0 0 0 0 0
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27 15 1 0
28 15 1 0
29 15 1 0
30 17 1 0
31 18 1 0
M END
> <ligand_id> (562)
5AD_5VSM_A_402
> <dft_energy> (562)
-557828.0967226923
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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27 15 1 0
28 15 1 0
29 15 1 0
30 17 1 0
31 18 1 0
M END
> <ligand_id> (563)
5AD_5YRV_A_605
> <dft_energy> (563)
-557828.7269072842
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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3.1802 0.5809 0.4521 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2753 -0.9168 0.1247 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3205 -1.8018 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 -1.2336 -0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4096 2.1721 0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8669 1.3313 -0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 3.0178 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 -2.7443 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6497 -1.7795 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2537 0.3273 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1944 0.5699 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5768 0.7967 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1551 -1.0954 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2813 -2.8447 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2410 -1.6255 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4717 -1.5957 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4346 2.2626 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3900 2.1692 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
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8 7 1 0
8 4 1 0
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9 1 1 0
10 9 1 0
11 5 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 14 1 0
16 11 1 0
17 12 1 0
18 13 1 0
19 2 1 0
20 6 1 0
21 10 1 0
22 10 1 0
11 23 1 6
12 24 1 1
13 25 1 1
14 26 1 6
27 15 1 0
28 15 1 0
29 15 1 0
30 17 1 0
31 18 1 0
M END
> <ligand_id> (564)
5AD_5YSN_A_501
> <dft_energy> (564)
-557822.3835832224
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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2.4615 -1.5929 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2312 -1.6252 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3917 2.1662 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 5 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 14 1 0
16 11 1 0
17 12 1 0
18 13 1 0
19 2 1 0
20 6 1 0
21 10 1 0
22 10 1 0
11 23 1 6
12 24 1 1
13 25 1 1
14 26 1 6
27 15 1 0
28 15 1 0
29 15 1 0
30 17 1 0
31 18 1 0
M END
> <ligand_id> (565)
5AD_6HTO_A_503
> <dft_energy> (565)
-557828.5369699679
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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3.3707 1.3222 0.7068 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1274 2.3762 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.6695 -0.6080 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 -0.0836 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0776 2.1289 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3199 1.1293 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 2.7231 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 14 1 0
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20 8 1 0
9 21 1 6
11 22 1 6
23 12 1 0
24 12 1 0
25 13 1 0
14 26 1 1
27 15 1 0
16 28 1 1
29 17 1 0
M END
> <ligand_id> (566)
5AE_4QD3_A_201
> <dft_energy> (566)
-569679.985869287
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
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-0.1246 0.3210 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3104 0.1248 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7974 -2.5953 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0100 2.4663 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 -1.8174 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3869 2.0622 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 -1.7765 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 7 1 0
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12 9 1 0
12 6 2 0
13 1 1 0
14 1 1 0
15 2 1 0
16 3 1 0
17 4 1 0
18 5 1 0
19 6 1 0
20 7 1 0
M END
> <ligand_id> (567)
5AO_5N3O_A_404
> <dft_energy> (567)
-334377.5611816014
$$$$
RDKit 3D
56 59 0 0 0 0 0 0 0 0999 V2000
1.5334 -3.1529 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5990 2.2190 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0391 -0.2732 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6400 -1.6168 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8491 0.6803 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9490 3.1844 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6076 -0.2179 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6930 2.3085 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
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5 2 1 0
7 6 2 0
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10 9 1 0
11 10 2 0
11 6 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 2 0
17 15 1 0
18 17 1 0
19 18 1 0
19 5 1 0
20 19 2 0
20 3 1 0
21 4 1 0
22 4 1 0
22 1 2 0
23 2 2 0
23 1 1 0
24 5 1 0
25 24 1 0
26 25 1 0
27 26 1 0
28 27 1 0
29 26 1 0
30 29 1 0
31 29 1 0
31 24 1 0
32 31 1 0
33 1 1 0
34 6 1 0
35 7 1 0
36 8 1 0
37 9 1 0
38 10 1 0
39 12 1 0
40 12 1 0
41 13 1 0
42 13 1 0
43 14 1 0
44 17 1 0
45 17 1 0
46 21 1 0
47 21 1 0
24 48 1 1
26 49 1 6
50 27 1 0
51 27 1 0
52 28 1 0
29 53 1 1
54 30 1 0
31 55 1 1
56 32 1 0
M END
> <ligand_id> (568)
5AQ_5DHP_A_303
> <dft_energy> (568)
-1180061.9787474705
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
0.0875 1.6998 1.0684 S 0 0 0 0 0 6 0 0 0 0 0 0
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0.0545 0.7736 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1488 -1.1271 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5092 0.1066 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8782 -3.9723 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 4.2167 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6134 4.2095 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 4.9766 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 3.4440 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 2 0
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5 1 1 0
6 5 1 0
7 6 1 0
8 7 1 0
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10 9 1 0
11 9 1 0
12 11 1 0
13 11 1 0
13 8 1 0
14 13 1 0
15 14 1 0
16 15 2 0
17 16 1 0
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19 18 1 0
20 18 1 0
21 20 2 0
22 21 1 0
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23 17 1 0
23 14 1 0
24 2 1 0
25 24 1 0
26 2 1 0
27 6 1 0
28 6 1 0
7 29 1 6
9 30 1 1
31 10 1 0
11 32 1 1
33 12 1 0
13 34 1 6
35 15 1 0
36 19 1 0
37 19 1 0
38 21 1 0
39 24 1 0
40 24 1 0
41 25 1 0
42 25 1 0
43 25 1 0
M END
> <ligand_id> (569)
5AS_1RZY_A_301
> <dft_energy> (569)
-1033557.980780181
$$$$
RDKit 3D
49 53 0 0 0 0 0 0 0 0999 V2000
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2.9679 3.6790 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9977 2.2122 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6128 3.1452 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
6 5 1 0
7 6 1 0
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8 6 1 0
9 8 1 0
11 3 1 0
12 11 2 0
13 12 1 0
15 13 2 0
15 3 1 0
16 15 1 0
17 5 1 0
18 17 1 0
18 16 2 0
18 1 1 0
19 2 1 0
20 19 1 0
20 4 1 0
21 4 2 0
22 10 2 0
22 9 1 0
23 10 1 0
24 23 2 0
25 24 1 0
25 9 2 0
26 21 1 0
26 14 1 0
27 14 2 0
27 4 1 0
28 26 1 0
29 1 1 0
30 5 1 0
31 5 1 0
6 32 1 1
33 7 1 0
34 7 1 0
8 35 1 6
36 10 1 0
37 12 1 0
38 13 1 0
39 19 1 0
40 20 1 0
41 20 1 0
42 21 1 0
43 22 1 0
44 23 1 0
45 24 1 0
46 27 1 0
47 28 1 0
48 28 1 0
49 28 1 0
M END
> <ligand_id> (570)
5AY_5DH5_B_803
> <dft_energy> (570)
-774384.8820458435
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
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5.7294 -0.7466 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8618 1.2590 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 1.7742 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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7 6 1 0
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8 1 1 0
9 8 1 0
10 9 1 0
10 3 2 0
11 5 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 11 1 0
17 2 1 0
18 4 1 0
19 4 1 0
20 6 1 0
21 7 1 0
22 9 1 0
23 12 1 0
24 13 1 0
25 14 1 0
26 15 1 0
27 16 1 0
M END
> <ligand_id> (571)
5B2_3E63_A_1
> <dft_energy> (571)
-418380.5359119587
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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2.8287 1.5517 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7626 2.5261 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3783 -2.9869 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 -2.3753 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 4 1 0
10 5 1 0
10 9 1 0
10 8 1 0
10 6 1 0
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11 6 1 0
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11 1 2 0
12 7 2 0
13 12 1 0
14 13 2 0
14 2 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 1 0
19 18 1 0
20 18 2 0
21 20 1 0
22 17 2 0
22 21 1 0
23 22 1 0
24 23 2 0
24 15 1 0
25 2 1 0
26 4 1 0
27 5 1 0
28 5 1 0
29 5 1 0
30 6 1 0
31 8 1 0
32 8 1 0
33 8 1 0
34 9 1 0
35 9 1 0
36 9 1 0
37 12 1 0
38 13 1 0
39 16 1 0
40 19 1 0
41 19 1 0
42 21 1 0
43 23 1 0
44 24 1 0
M END
> <ligand_id> (572)
5B3_3E64_A_1
> <dft_energy> (572)
-896257.0118012325
$$$$
RDKit 3D
42 43 0 0 0 0 0 0 0 0999 V2000
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10 9 2 0
11 10 1 0
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12 7 1 0
13 8 1 0
14 1 1 0
15 14 1 0
16 15 3 0
17 14 2 0
18 17 1 0
19 17 1 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
25 20 1 0
26 21 1 0
27 5 1 0
28 5 1 0
29 9 1 0
30 10 1 0
31 11 1 0
32 12 1 0
33 13 1 0
34 13 1 0
35 18 1 0
36 18 1 0
37 22 1 0
38 23 1 0
39 24 1 0
40 25 1 0
41 26 1 0
42 26 1 0
M END
> <ligand_id> (573)
5BM_3EQH_A_1
> <dft_energy> (573)
-1142872.340818619
$$$$
RDKit 3D
40 41 0 0 0 0 0 0 0 0999 V2000
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14 9 1 0
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21 1 1 0
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38 18 1 0
39 20 1 0
40 20 1 0
M CHG 2 8 1 13 -1
M END
> <ligand_id> (574)
5C3_4BV5_A_1081
> <dft_energy> (574)
-802891.900144142
$$$$
RDKit 3D
53 56 0 0 0 0 0 0 0 0999 V2000
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-3.0612 -2.7727 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3891 0.5838 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6315 1.3641 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 10 1 0
13 12 2 0
13 7 1 0
14 6 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 1 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 2 0
25 24 1 0
26 25 2 0
26 21 1 0
27 19 2 0
27 15 1 0
28 14 1 0
29 5 1 0
30 2 1 0
30 29 2 0
31 1 1 0
32 3 1 0
33 4 1 0
34 8 1 0
35 9 1 0
36 11 1 0
37 12 1 0
38 13 1 0
39 16 1 0
40 17 1 0
41 18 1 0
42 20 1 0
43 22 1 0
44 23 1 0
45 24 1 0
46 25 1 0
47 26 1 0
48 27 1 0
49 28 1 0
50 28 1 0
51 28 1 0
52 29 1 0
53 30 1 0
M END
> <ligand_id> (575)
5C4_5DL4_A_601
> <dft_energy> (575)
-783633.8439902281
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
2.9350 2.3957 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9604 1.4541 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6418 0.1085 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4448 2.2211 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8405 2.0555 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3111 0.7761 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8429 -1.8783 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8080 -1.7418 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7521 -2.1479 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8369 -0.1146 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9420 2.5818 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5424 2.8052 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1122 2.3903 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1470 0.2907 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8440 1.1388 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 5 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
12 7 1 0
13 9 1 0
14 13 1 0
15 14 1 0
15 10 1 0
10 16 1 6
17 15 1 0
18 2 1 0
19 4 1 0
20 19 1 0
21 19 1 0
22 19 1 0
23 1 1 0
24 3 1 0
25 6 1 0
7 26 1 1
27 8 1 0
28 8 1 0
9 29 1 6
30 11 1 0
31 11 1 0
32 12 1 0
33 12 1 0
34 13 1 0
35 13 1 0
36 14 1 0
37 14 1 0
15 38 1 1
39 16 1 0
40 16 1 0
41 16 1 0
42 17 1 0
43 18 1 0
M END
> <ligand_id> (576)
5CE_5DIG_A_601
> <dft_energy> (576)
-697300.9935777305
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
-0.8714 0.1825 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0449 0.5694 0.2430 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2295 0.3144 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2764 2.0656 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3412 0.2246 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2937 -0.7847 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3368 2.5883 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9155 2.2491 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 2.4839 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9296 0.2541 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2167 -1.1537 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0964 2.3237 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4919 2.8042 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 2 1 0
7 6 1 0
8 7 1 0
8 3 1 0
9 8 1 0
3 10 1 6
14 5 1 0
14 1 1 0
16 15 2 0
16 14 1 0
17 16 1 0
17 12 1 0
18 17 2 0
18 13 1 0
19 18 1 0
19 11 1 0
20 19 2 0
20 15 1 0
21 1 1 0
22 1 1 0
2 23 1 6
24 4 1 0
25 4 1 0
26 5 1 0
27 5 1 0
28 6 1 0
29 6 1 0
30 7 1 0
31 7 1 0
8 32 1 1
33 9 1 0
34 10 1 0
35 10 1 0
36 10 1 0
37 11 1 0
14 38 1 1
39 15 1 0
40 20 1 0
M END
> <ligand_id> (577)
5CK_5DID_A_601
> <dft_energy> (577)
-610281.6923769183
$$$$
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
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-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
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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
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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
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-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
> <ligand_id> (578)
5CN_2I1M_A_1000
> <dft_energy> (578)
-707433.095001831
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
3.5540 -1.4605 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 -0.4025 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9590 0.8760 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6023 1.1156 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7006 0.0484 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2014 -1.2238 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 0.2473 -0.2649 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1237 -0.4175 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3839 -2.3316 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7955 -2.5723 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9887 -1.4982 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6444 2.6081 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4594 2.8543 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0011 3.1991 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 5 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
12 7 1 0
13 9 1 0
14 13 1 0
15 14 1 0
15 10 1 0
16 15 1 0
10 17 1 1
18 2 1 0
19 4 1 0
20 1 1 0
21 3 1 0
22 6 1 0
7 23 1 6
24 8 1 0
25 8 1 0
9 26 1 1
27 11 1 0
28 11 1 0
29 12 1 0
30 12 1 0
31 13 1 0
32 13 1 0
33 14 1 0
34 14 1 0
15 35 1 6
36 16 1 0
37 17 1 0
38 17 1 0
39 17 1 0
40 18 1 0
41 19 1 0
42 19 1 0
43 19 1 0
M END
> <ligand_id> (579)
5CQ_5DI7_B_601
> <dft_energy> (579)
-510348.8341838773
$$$$
RDKit 3D
36 37 0 0 0 0 0 0 0 0999 V2000
3.0821 1.7607 -0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8560 0.5781 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5305 -0.0174 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1609 -1.3852 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 -1.5000 0.2665 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0333 -2.5754 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3220 0.6731 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 2.1214 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6515 -0.2592 0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7079 0.9552 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0792 1.0647 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1798 0.2684 -0.3150 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7596 -0.6079 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2272 1.1024 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6993 0.5732 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5595 -0.6819 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6432 -2.4847 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4148 -3.4663 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7062 -2.6569 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 2.6386 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9744 2.5432 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5898 1.8897 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6510 0.8797 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 2 1 0
7 6 1 0
8 7 2 0
9 7 1 0
10 6 2 0
11 10 1 0
12 10 1 0
12 8 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 13 1 0
17 16 2 0
18 17 1 0
18 15 2 0
19 18 1 0
20 4 1 0
21 4 1 0
22 5 1 0
23 5 1 0
24 5 1 0
25 9 1 0
26 9 1 0
27 9 1 0
28 11 1 0
29 11 1 0
30 11 1 0
31 14 1 0
32 15 1 0
33 16 1 0
34 17 1 0
35 19 1 0
36 19 1 0
M END
> <ligand_id> (580)
5DE_1Y2E_B_1003
> <dft_energy> (580)
-539058.0624601714
$$$$
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
> <ligand_id> (581)
5DJ_5DLR_B_601
> <dft_energy> (581)
-579100.8220326157
$$$$
RDKit 3D
26 28 0 0 0 0 0 0 0 0999 V2000
0.4788 0.7001 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0871 0.9789 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1132 -1.9898 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0512 0.0965 0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 0.3225 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 2.4319 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4962 -1.1198 -0.1094 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 -1.0516 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4658 -0.3108 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1371 -1.6124 -0.1496 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9072 -0.0353 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8058 -1.0301 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 -0.7493 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5738 0.5228 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7372 1.4701 -0.3554 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4469 1.1969 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1940 1.7318 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3001 -3.0512 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8973 2.8017 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4170 2.6095 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 2.9805 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 -1.9315 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4240 -2.0008 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8777 -1.4976 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6200 0.7997 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 2.0031 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 2 0
5 2 1 0
5 1 2 0
6 2 1 0
7 4 1 0
8 7 1 0
8 5 1 0
8 3 2 0
9 1 1 0
10 9 2 0
10 3 1 0
11 9 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 11 1 0
17 1 1 0
18 3 1 0
19 6 1 0
20 6 1 0
21 6 1 0
22 7 1 0
23 12 1 0
24 13 1 0
25 14 1 0
26 16 1 0
M END
> <ligand_id> (582)
5E5_5DHJ_A_401
> <dft_energy> (582)
-428445.0384321846
$$$$
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
> <ligand_id> (583)
5FB_3K6P_A_1
> <dft_energy> (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
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-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
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-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
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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
> <ligand_id> (584)
5FI_3WE4_A_402
> <dft_energy> (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
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-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
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-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
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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
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-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
> <ligand_id> (585)
5FK_5DU8_C_301
> <dft_energy> (585)
-1004308.4951893792
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
-0.0703 1.7528 0.3798 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 0.8070 0.0144 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2316 1.5198 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2371 0.5949 -0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9320 -0.2921 1.1197 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1941 0.0386 2.2536 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 -1.6517 0.5357 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4696 -2.1935 -0.3311 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5756 0.3292 -1.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 -0.4418 -1.4038 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7441 0.3654 -1.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8594 -0.9149 0.5146 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.4864 1.9931 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 2.2852 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 0.1256 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7521 -0.0554 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3156 -2.2430 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1517 1.0660 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9147 0.5101 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0842 -2.4536 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 1 0
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13 12 1 0
14 12 2 0
15 14 1 0
15 10 1 0
15 7 1 0
16 3 1 0
17 3 1 0
18 4 1 0
5 19 1 1
20 6 1 0
7 21 1 1
22 8 1 0
10 23 1 6
24 13 1 0
25 13 1 0
26 13 1 0
15 27 1 6
M END
> <ligand_id> (586)
5FN_2WZI_A_1719
> <dft_energy> (586)
-529207.5291392896
$$$$
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
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11 1 1 0
12 1 1 0
13 2 1 0
5 14 1 1
15 6 1 0
7 16 1 1
17 8 1 0
18 9 1 0
19 9 1 0
M END
> <ligand_id> (587)
5FX_4BC5_B_1532
> <dft_energy> (587)
-374662.97800957435
$$$$
RDKit 3D
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2.5094 3.7315 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 6 1 0
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14 8 2 0
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31 15 1 0
32 17 1 0
33 17 1 0
34 17 1 0
35 18 1 0
36 21 1 0
37 22 1 0
M END
> <ligand_id> (588)
5GB_5T6I_A_1000
> <dft_energy> (588)
-823467.1617078678
$$$$
RDKit 3D
36 39 0 0 0 0 0 0 0 0999 V2000
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17 16 1 0
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24 14 1 0
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9 28 1 1
29 10 1 0
11 30 1 1
31 12 1 0
13 32 1 6
33 15 1 0
34 20 1 0
35 22 1 0
36 22 1 0
M END
> <ligand_id> (589)
5GP_1C9K_B_605
> <dft_energy> (589)
-1007855.5410791049
$$$$
RDKit 3D
50 53 0 0 0 0 0 0 0 0999 V2000
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17 9 1 0
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20 8 1 0
20 6 1 0
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22 10 1 0
22 9 2 0
23 7 1 0
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24 11 1 0
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26 23 1 0
26 12 1 0
26 25 1 0
27 12 1 0
28 12 1 0
2 29 1 6
30 3 1 0
31 3 1 0
32 3 1 0
33 5 1 0
34 5 1 0
35 6 1 0
36 10 1 0
37 11 1 0
38 12 1 0
39 13 1 0
40 13 1 0
41 16 1 0
42 19 1 0
43 19 1 0
44 22 1 0
45 27 1 0
46 27 1 0
47 27 1 0
48 28 1 0
49 28 1 0
50 28 1 0
M END
> <ligand_id> (590)
5H5_5DXT_A_1101
> <dft_energy> (590)
-810978.7935621114
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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13 12 2 0
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16 15 1 0
17 16 1 0
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18 37 1 6
38 19 1 0
39 19 1 0
40 19 1 0
41 20 1 0
42 20 1 0
43 21 1 0
44 22 1 0
M END
> <ligand_id> (591)
5HW_5DXR_A_900
> <dft_energy> (591)
-581368.7617714065
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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2.6293 -3.2791 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5170 1.1386 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2725 2.0342 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
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6 5 1 0
7 6 1 0
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8 1 1 0
9 8 1 0
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11 10 1 0
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13 11 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 11 1 0
18 12 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 12 1 0
23 20 1 0
24 1 1 0
25 1 1 0
26 2 1 0
27 2 1 0
28 3 1 0
29 3 1 0
4 30 1 1
31 5 1 0
32 5 1 0
33 6 1 0
34 6 1 0
35 7 1 0
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8 37 1 6
38 13 1 0
39 14 1 0
40 15 1 0
41 16 1 0
42 17 1 0
43 18 1 0
44 19 1 0
45 21 1 0
46 22 1 0
47 23 1 0
M END
> <ligand_id> (592)
5HX_5DXP_A_900
> <dft_energy> (592)
-582752.245920357
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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14 9 1 0
14 6 1 0
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18 3 1 0
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21 1 1 0
22 2 1 0
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3 24 1 6
5 25 1 6
26 7 1 0
27 12 1 0
28 15 1 0
29 15 1 0
16 30 1 1
31 17 1 0
18 32 1 1
33 19 1 0
M END
> <ligand_id> (593)
5ID_2C47_B_1300
> <dft_energy> (593)
-781464.9128135309
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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21 1 1 0
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3 24 1 1
5 25 1 1
26 7 1 0
27 12 1 0
28 15 1 0
29 15 1 0
16 30 1 6
31 17 1 0
18 32 1 6
33 19 1 0
M END
> <ligand_id> (594)
5ID_5OD2_C_502
> <dft_energy> (594)
-781468.3543405202
$$$$
RDKit 3D
50 53 0 0 0 0 0 0 0 0999 V2000
2.1991 2.1436 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
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25 1 1 0
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43 16 1 0
44 17 1 0
45 18 1 0
46 19 1 0
47 21 1 0
48 22 1 0
49 23 1 0
50 24 1 0
M END
> <ligand_id> (595)
5J1_5DXK_A_900
> <dft_energy> (595)
-630754.527647132
$$$$
RDKit 3D
22 24 0 0 0 0 0 0 0 0999 V2000
-0.5440 -0.0315 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8736 0.6643 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6288 -2.5098 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7780 -1.2714 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8277 1.1696 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 1 1 0
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11 7 1 0
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14 12 2 0
15 4 1 0
16 5 1 0
17 6 1 0
18 9 1 0
19 11 1 0
20 12 1 0
21 13 1 0
22 14 1 0
M END
> <ligand_id> (596)
5JE_5AND_A_1295
> <dft_energy> (596)
-379843.0225949322
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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37 18 1 0
38 18 1 0
39 20 1 0
40 20 1 0
41 21 1 0
42 21 1 0
43 22 1 0
44 23 1 0
M END
> <ligand_id> (597)
5JX_5DZ3_A_900
> <dft_energy> (597)
-643684.2331403845
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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-1.1980 -1.9124 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5075 -3.2519 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7913 -5.6293 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 -4.1125 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3468 -1.7168 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5298 0.0605 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5512 1.4139 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9014 3.0319 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9367 3.3498 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9040 1.9904 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8658 0.0003 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2687 -1.3231 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5457 -0.6065 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -0.2973 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3933 1.7563 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0692 1.1646 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4644 2.8044 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8865 1.4895 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0762 3.3749 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4871 2.0586 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8125 2.6531 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9926 2.3622 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7682 -1.2983 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 -3.6835 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 10 1 0
13 12 2 0
13 7 1 0
14 6 2 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 17 1 0
20 19 1 0
20 14 1 0
21 5 1 0
22 21 2 0
22 2 1 0
23 1 1 0
24 3 1 0
25 4 1 0
26 8 1 0
27 9 1 0
28 11 1 0
29 12 1 0
30 13 1 0
31 15 1 0
32 15 1 0
33 16 1 0
34 16 1 0
35 17 1 0
36 18 1 0
37 18 1 0
38 18 1 0
39 19 1 0
40 19 1 0
41 20 1 0
42 20 1 0
43 21 1 0
44 22 1 0
M END
> <ligand_id> (598)
5K0_5DZ0_A_900
> <dft_energy> (598)
-581369.4565313872
$$$$
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
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-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
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-1.5808 -1.6720 -1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (599)
5K2_5DYB_A_900
> <dft_energy> (599)
-652407.0259975157
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
1.3729 -0.4983 1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3337 0.1724 0.6942 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7013 -0.5511 -0.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3457 -1.7726 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8825 1.5721 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 1.5480 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 0.8583 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3398 1.4816 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5197 0.8416 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7709 -0.4435 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9176 -1.1127 0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8268 -1.0763 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -0.4273 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5681 -0.5794 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2006 0.2635 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5264 -2.2527 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2988 -1.5991 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7180 -2.4142 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7692 2.1377 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4235 2.0564 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3923 1.0399 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7045 2.5814 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1600 2.4827 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2529 1.3413 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4792 -0.5646 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0352 -2.0709 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0787 -0.9243 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 10 1 0
13 12 2 0
13 7 1 0
14 1 1 0
2 15 1 1
16 4 1 0
17 4 1 0
18 4 1 0
19 5 1 0
20 5 1 0
21 6 1 0
22 6 1 0
23 8 1 0
24 9 1 0
25 11 1 0
26 12 1 0
27 13 1 0
M END
> <ligand_id> (600)
5K3_4CUQ_A_2971
> <dft_energy> (600)
-386283.12466833356
$$$$
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
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-0.5866 3.0857 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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0.4380 -4.0385 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
> <ligand_id> (601)
5K8_5E1C_A_900
> <dft_energy> (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
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-7.0364 0.0285 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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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
> <ligand_id> (602)
5KD_5E0X_B_901
> <dft_energy> (602)
-773684.4485984747
$$$$
RDKit 3D
52 55 0 0 0 0 0 0 0 0999 V2000
-0.6280 5.3574 -0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8246 4.0126 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7375 3.4589 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9053 2.0890 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 1.2413 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3818 -0.2187 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8058 -0.5930 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5496 -0.1129 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8892 -0.4248 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5179 -1.2145 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8370 -1.5449 -0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7890 -1.6827 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4497 -1.3729 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6075 3.6186 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
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9 8 1 0
10 9 2 0
11 10 1 0
12 10 1 0
13 12 2 0
13 7 1 0
14 6 2 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
23 22 1 0
24 22 1 0
25 24 2 0
25 19 1 0
26 18 1 0
26 14 1 0
27 5 1 0
28 27 2 0
28 2 1 0
29 1 1 0
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31 4 1 0
32 8 1 0
33 9 1 0
34 11 1 0
35 12 1 0
36 13 1 0
37 15 1 0
38 15 1 0
39 16 1 0
40 16 1 0
41 17 1 0
42 17 1 0
18 43 1 6
44 20 1 0
45 21 1 0
46 23 1 0
47 24 1 0
48 25 1 0
49 26 1 0
50 26 1 0
51 27 1 0
52 28 1 0
M END
> <ligand_id> (603)
5KE_5E0W_B_901
> <dft_energy> (603)
-749015.1793406144
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
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0.1001 1.3342 -1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3020 3.3504 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
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10 9 2 0
11 10 1 0
12 10 1 0
13 12 2 0
13 7 1 0
14 6 2 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 20 1 0
22 18 1 0
22 14 1 0
23 5 1 0
24 23 2 0
24 2 1 0
25 1 1 0
26 3 1 0
27 4 1 0
28 8 1 0
29 9 1 0
30 11 1 0
31 12 1 0
32 13 1 0
33 15 1 0
34 15 1 0
35 16 1 0
36 16 1 0
37 17 1 0
38 17 1 0
18 39 1 1
40 19 1 0
41 19 1 0
42 20 1 0
43 20 1 0
44 21 1 0
45 22 1 0
46 22 1 0
47 23 1 0
48 24 1 0
M END
> <ligand_id> (604)
5KF_5DZI_A_901
> <dft_energy> (604)
-653291.9439641892
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
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1.9752 -1.1914 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5227 1.8139 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4940 -0.3902 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7923 0.2178 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7073 1.4337 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7881 -0.7026 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 12 1 0
15 14 2 0
15 9 1 0
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27 4 1 0
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32 13 1 0
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40 19 1 0
41 20 1 0
42 20 1 0
43 21 1 0
44 22 1 0
45 22 1 0
46 23 1 0
47 23 1 0
48 24 1 0
M END
> <ligand_id> (605)
5KG_5DZH_B_901
> <dft_energy> (605)
-653284.2375041724
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
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2.8007 3.0812 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7813 1.6753 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3817 -2.3153 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 8 1 0
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15 1 1 0
16 1 1 0
17 1 1 0
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19 3 1 0
20 3 1 0
21 4 1 0
22 5 1 0
23 9 1 0
24 10 1 0
25 11 1 0
26 12 1 0
27 14 1 0
M END
> <ligand_id> (606)
5KL_5E7D_B_801
> <dft_energy> (606)
-396979.58338579815
$$$$
RDKit 3D
47 51 0 0 0 0 0 0 0 0999 V2000
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39 16 1 0
40 16 1 0
41 16 1 0
42 17 1 0
43 21 1 0
44 22 1 0
45 25 1 0
46 26 1 0
47 27 1 0
M END
> <ligand_id> (607)
5L0_5E9V_B_301
> <dft_energy> (607)
-742057.1691886184
$$$$
RDKit 3D
49 52 0 0 0 0 0 0 0 0999 V2000
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3.6169 -1.9097 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0
7 6 1 0
8 7 1 0
11 10 1 0
12 11 2 0
13 10 2 0
14 13 1 0
15 12 1 0
15 9 1 0
16 13 1 0
17 16 1 0
17 12 1 0
18 17 2 0
18 1 1 0
19 16 1 0
19 1 2 0
20 2 1 0
20 1 1 0
21 2 1 0
22 21 1 0
22 4 1 0
23 22 1 0
23 3 2 0
24 21 2 0
24 3 1 0
25 8 1 0
25 5 1 0
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26 2 1 0
27 2 1 0
28 4 1 0
29 4 1 0
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33 6 1 0
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35 7 1 0
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39 9 1 0
40 9 1 0
41 9 1 0
42 11 1 0
43 14 1 0
44 14 1 0
45 14 1 0
46 15 1 0
47 15 1 0
48 20 1 0
49 20 1 0
M END
> <ligand_id> (608)
5MF_5EDH_B_803
> <dft_energy> (608)
-690915.2989537743
$$$$
RDKit 3D
53 57 0 0 0 0 0 0 0 0999 V2000
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2.0086 5.3058 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 3.5457 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4218 1.4899 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8490 -4.3785 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0892 -0.1964 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 6 1 0
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11 10 1 0
12 11 2 0
12 7 1 0
13 11 1 0
14 13 1 0
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16 15 2 0
17 16 1 0
18 17 2 0
19 13 1 0
20 13 1 0
21 4 1 0
22 21 1 0
22 18 1 0
23 22 2 0
24 15 1 0
25 24 2 0
25 18 1 0
25 14 1 0
26 6 2 0
27 6 1 0
27 5 1 0
27 2 1 0
28 5 1 0
29 28 2 0
30 29 1 0
31 30 2 0
32 31 1 0
33 32 1 0
34 32 1 0
35 32 1 0
36 31 1 0
36 28 1 0
36 3 1 0
37 1 1 0
38 1 1 0
39 1 1 0
2 40 1 1
41 3 1 0
42 3 1 0
43 5 1 0
44 5 1 0
45 8 1 0
46 9 1 0
47 10 1 0
48 12 1 0
49 15 1 0
50 16 1 0
51 17 1 0
52 21 1 0
53 24 1 0
M END
> <ligand_id> (609)
5N8_5EBT_C_1402
> <dft_energy> (609)
-1171024.662542975
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
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11 10 1 0
12 10 1 0
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25 11 1 0
26 11 1 0
27 12 1 0
28 13 1 0
29 14 1 0
30 18 1 0
M END
> <ligand_id> (610)
5NN_4UVZ_A_2165
> <dft_energy> (610)
-479496.53184045025
$$$$
RDKit 3D
59 63 0 0 0 0 0 0 0 0999 V2000
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50 17 1 0
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53 18 1 0
54 18 1 0
55 21 1 0
56 24 1 0
57 27 1 0
58 31 1 0
59 32 1 0
M END
> <ligand_id> (611)
5O1_5EHO_A_901
> <dft_energy> (611)
-872420.3634343438
$$$$
RDKit 3D
31 34 0 0 0 0 0 0 0 0999 V2000
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26 12 1 0
27 14 1 0
28 15 1 0
29 16 1 0
30 17 1 0
31 18 1 0
M END
> <ligand_id> (612)
5O4_5EHY_A_908
> <dft_energy> (612)
-537383.9178601409
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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3.2697 1.0600 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (613)
5OQ_5EI6_A_901
> <dft_energy> (613)
-742048.3124755474
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
1.6086 2.0105 0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6517 0.6842 0.5056 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1272 0.2738 0.7408 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9947 1.3652 0.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4652 -0.6653 -0.4386 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.1542 -1.4111 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1147 -0.2977 -0.5722 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.9479 -1.7827 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 -2.1321 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2626 -1.1594 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0667 0.5791 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2072 -0.2911 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5604 2.1113 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6993 -0.0472 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8459 -2.2617 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 -2.1021 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6442 0.0181 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0018 -2.1406 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1245 -1.9270 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0796 0.2621 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3335 -1.7482 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1866 -2.5504 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5146 -3.1652 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2857 -1.4573 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7143 0.9239 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8805 3.2067 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 6 1 0
8 5 1 0
9 8 1 0
9 2 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 17 1 0
19 18 2 0
20 19 1 0
20 11 2 0
21 1 1 0
2 22 1 1
3 23 1 1
24 4 1 0
5 25 1 6
26 6 1 0
27 6 1 0
28 7 1 0
29 8 1 0
30 8 1 0
9 31 1 6
32 10 1 0
33 13 1 0
34 14 1 0
35 15 1 0
36 16 1 0
37 19 1 0
M END
> <ligand_id> (614)
5P7_5AQT_A_1381
> <dft_energy> (614)
-586290.9565723191
$$$$
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
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-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
> <ligand_id> (615)
5P7_5AQW_A_1385
> <dft_energy> (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
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2.5120 -2.1885 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
> <ligand_id> (616)
5PE_5AG6_A_1422
> <dft_energy> (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
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-1.2205 2.1147 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2964 -1.4041 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (617)
5PP_4BNG_B_1257
> <dft_energy> (617)
-508825.37271039945
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
0.0432 -2.0906 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2341 -2.5952 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5614 -0.1818 0.2634 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2866 -0.7098 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6986 -1.0249 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1166 -1.9248 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8679 -2.7715 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2350 1.9068 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2457 1.4520 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 1.4760 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2263 -1.5949 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8415 -1.3952 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8925 -0.8507 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8982 0.1146 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5245 -1.8984 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 -2.9012 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
7 6 1 0
8 7 1 0
9 8 1 0
9 5 2 0
9 1 1 0
10 3 1 0
11 6 1 0
11 5 1 0
12 11 2 0
13 11 2 0
14 8 1 0
15 14 1 0
16 15 1 0
16 14 1 0
17 1 1 0
18 2 1 0
19 4 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 10 1 0
24 14 1 0
25 15 1 0
26 15 1 0
27 16 1 0
28 16 1 0
M END
> <ligand_id> (618)
5PX_5ELV_A_312
> <dft_energy> (618)
-704165.9409938065
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
0.0413 -2.0910 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2365 -2.5943 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3316 -1.7453 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1070 -0.3781 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8228 0.1202 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0040 2.0696 0.3317 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6948 1.2206 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3274 2.3734 1.2466 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.9325 -0.7186 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1150 -1.9260 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 -2.7727 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 -3.6573 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9136 0.3278 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2390 1.9057 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7578 1.4731 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 1.4491 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2278 -1.5911 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 -1.3985 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8965 0.1135 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8917 -0.8531 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5055 -2.9027 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5224 -1.8988 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
7 6 1 0
8 7 1 0
9 8 1 0
9 5 2 0
9 1 1 0
10 3 1 0
11 6 1 0
11 5 1 0
12 11 2 0
13 11 2 0
14 8 1 0
15 14 1 0
16 15 1 0
16 14 1 0
17 1 1 0
18 2 1 0
19 4 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 10 1 0
24 14 1 0
25 15 1 0
26 15 1 0
27 16 1 0
28 16 1 0
M END
> <ligand_id> (619)
5PX_5MFV_A_902
> <dft_energy> (619)
-704171.5311977877
$$$$
RDKit 3D
40 44 0 0 0 0 0 0 0 0999 V2000
-2.8910 -1.1672 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2211 3.0421 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1559 1.6824 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4233 1.9923 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0350 -3.5205 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7881 -3.3915 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 3.9712 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8569 -0.2984 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 -0.0139 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0972 4.2610 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1150 -2.3441 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5933 -2.6708 2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7566 -1.9065 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2234 3.6858 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 10 1 0
11 6 2 0
12 11 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 1 1 0
19 1 1 0
20 1 1 0
21 2 2 0
21 1 1 0
22 2 1 0
23 22 2 0
23 5 1 0
24 23 1 0
24 3 2 0
25 5 1 0
25 4 2 0
26 21 1 0
26 5 2 0
27 18 1 0
27 15 1 0
28 27 1 0
28 12 2 0
29 8 2 0
29 6 1 0
30 2 1 0
31 3 1 0
32 4 1 0
33 6 1 0
34 9 1 0
35 10 1 0
36 13 1 0
37 22 1 0
38 25 1 0
39 26 1 0
40 29 1 0
M END
> <ligand_id> (620)
5QQ_5EOB_A_1401
> <dft_energy> (620)
-877068.5879969561
$$$$
RDKit 3D
47 49 0 0 0 0 0 0 0 0999 V2000
2.5074 0.3984 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3407 1.8027 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2572 -2.2790 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7227 -2.3290 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 1.1128 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4355 1.0101 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 1.2902 -2.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7023 1.1032 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
14 1 1 0
15 1 2 0
16 15 1 0
16 12 2 0
17 15 1 0
18 17 1 0
19 18 2 0
20 18 1 0
20 2 1 0
21 2 1 0
21 1 1 0
22 7 1 0
22 5 1 0
22 3 1 0
23 4 1 0
24 23 1 0
24 5 1 0
25 2 1 0
26 2 1 0
27 3 1 0
28 3 1 0
29 4 1 0
30 4 1 0
31 5 1 0
32 5 1 0
33 6 1 0
34 6 1 0
35 6 1 0
7 36 1 1
37 8 1 0
38 8 1 0
39 9 1 0
40 13 1 0
41 14 1 0
42 16 1 0
43 17 1 0
44 20 1 0
45 20 1 0
46 24 1 0
47 24 1 0
M END
> <ligand_id> (621)
5QW_5EPB_A_1201
> <dft_energy> (621)
-910261.3888128455
$$$$
RDKit 3D
38 39 0 0 0 0 0 0 0 0999 V2000
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0.0643 -4.4143 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 2 1 0
5 4 1 0
6 5 1 0
6 3 1 0
6 7 1 1
8 6 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 1 0
14 11 1 0
15 14 2 0
15 8 1 0
16 14 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 4 1 0
21 5 1 0
22 5 1 0
23 7 1 0
24 7 1 0
25 7 1 0
26 9 1 0
27 10 1 0
28 13 1 0
29 13 1 0
30 13 1 0
31 15 1 0
32 17 1 0
33 17 1 0
34 18 1 0
35 18 1 0
36 19 1 0
37 19 1 0
38 19 1 0
M END
> <ligand_id> (622)
5RM_1XM6_A_1003
> <dft_energy> (622)
-565514.3377508976
$$$$
RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
3.5275 0.2744 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5840 0.9044 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6998 -2.5934 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1593 -0.6318 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 1.6560 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7447 2.9877 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6746 2.4206 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 2 0
10 5 1 0
11 10 1 0
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12 4 2 0
13 1 1 0
14 1 1 0
15 1 1 0
16 6 1 0
17 7 1 0
18 8 1 0
19 9 1 0
20 11 1 0
21 12 1 0
M END
> <ligand_id> (623)
5RN_5ETD_A_801
> <dft_energy> (623)
-324315.97577374434
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
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-3.6792 1.4789 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4550 2.5180 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5287 -2.5481 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0341 1.6669 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 1.9809 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5266 1.9804 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 2 1 0
8 7 1 0
9 8 1 0
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10 6 1 0
11 10 1 0
12 11 2 0
13 11 1 0
14 1 1 0
15 1 1 0
16 1 1 0
17 3 1 0
18 4 1 0
19 5 1 0
20 8 1 0
21 9 1 0
22 13 1 0
23 13 1 0
24 13 1 0
M END
> <ligand_id> (624)
5RO_5ETB_A_801
> <dft_energy> (624)
-349003.9375120456
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (625)
5RU_5ETK_A_202
> <dft_energy> (625)
-822703.0665897097
$$$$
RDKit 3D
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M END
> <ligand_id> (626)
5RW_5ETM_A_201
> <dft_energy> (626)
-822704.4822091146
$$$$
RDKit 3D
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M END
> <ligand_id> (627)
5RW_5ETR_A_202
> <dft_energy> (627)
-822701.7514141027
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (628)
5RY_5ETT_B_202
> <dft_energy> (628)
-880627.1705196851
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (629)
5S7_5EUB_A_303
> <dft_energy> (629)
-867191.3357091242
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (630)
5SB_5EV9_A_801
> <dft_energy> (630)
-524317.2316698659
$$$$
RDKit 3D
50 52 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (631)
5SY_5EXO_A_302
> <dft_energy> (631)
-888088.6826475693
$$$$
RDKit 3D
44 48 0 0 0 0 0 0 0 0999 V2000
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2.6221 5.3107 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3954 5.2965 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 4.8499 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5902 2.4988 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1734 -0.7405 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 0.2600 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8326 -0.9727 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4418 -3.1333 -3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9249 -2.5877 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5128 -1.3519 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5161 3.0549 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0129 4.3875 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3709 3.1487 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 2 0
5 4 1 0
6 5 1 0
6 3 2 0
7 6 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 7 2 0
12 11 1 0
13 12 1 0
13 9 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 12 1 0
17 16 1 0
18 17 1 0
19 17 1 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
27 22 1 0
28 27 1 0
28 19 1 0
29 28 2 0
30 1 1 0
31 1 1 0
32 1 1 0
33 3 1 0
34 8 1 0
35 11 1 0
17 36 1 6
37 18 1 0
38 18 1 0
39 18 1 0
40 20 1 0
41 21 1 0
42 24 1 0
43 25 1 0
44 26 1 0
M END
> <ligand_id> (632)
5SZ_5EYC_A_1401
> <dft_energy> (632)
-847674.5403428621
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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1.4355 1.6845 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0383 2.0100 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2299 3.4061 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 2.3495 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5075 0.5073 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
5 4 1 0
6 5 1 0
8 6 1 0
11 10 1 0
12 9 2 0
13 11 1 0
13 9 1 0
14 10 1 0
15 14 1 0
15 13 1 0
16 9 1 0
16 8 1 0
17 7 1 0
17 6 1 0
18 7 1 0
18 4 1 0
18 3 1 0
19 3 1 0
20 19 2 0
20 1 1 0
21 3 2 0
21 2 1 0
22 1 1 0
23 2 1 0
24 4 1 0
25 4 1 0
26 5 1 0
27 5 1 0
28 6 1 0
29 7 1 0
30 7 1 0
31 8 1 0
32 8 1 0
33 10 1 0
34 10 1 0
35 11 1 0
36 11 1 0
37 14 1 0
38 14 1 0
39 15 1 0
40 15 1 0
41 16 1 0
42 17 1 0
43 17 1 0
44 20 1 0
M END
> <ligand_id> (633)
5T4_5EZG_A_301
> <dft_energy> (633)
-586793.9839203809
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
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2.1938 -1.9281 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9471 -0.7452 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3028 -0.3827 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6717 1.9600 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 0.1067 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 0.4736 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8112 1.8536 -2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0496 2.9040 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5800 3.5895 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9257 3.8157 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5974 2.3155 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 1.2200 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 2.3503 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9808 1.2008 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
7 3 1 0
8 2 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
15 10 1 0
16 13 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 3 0
22 19 1 0
23 22 2 0
23 16 1 0
24 4 1 0
25 4 1 0
26 5 1 0
27 5 1 0
28 6 1 0
29 6 1 0
30 7 1 0
31 7 1 0
32 8 1 0
33 8 1 0
34 9 1 0
35 9 1 0
36 10 1 0
37 11 1 0
38 11 1 0
39 12 1 0
40 12 1 0
41 14 1 0
42 14 1 0
43 15 1 0
44 15 1 0
45 17 1 0
46 18 1 0
47 22 1 0
48 23 1 0
M END
> <ligand_id> (634)
5TD_5F0F_A_301
> <dft_energy> (634)
-614482.384567321
$$$$
RDKit 3D
50 52 0 0 0 0 0 0 0 0999 V2000
-4.7530 -0.2803 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1344 -0.8760 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2485 -2.2545 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5836 -2.8848 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9662 -1.4437 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4066 -2.0779 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7700 -0.1067 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2982 -0.6795 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 3 1 0
7 6 2 0
8 7 1 0
8 4 1 0
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10 9 1 0
11 10 2 0
11 6 1 0
12 4 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
19 15 1 0
20 12 2 0
21 6 1 0
21 2 1 0
21 1 1 0
22 5 1 0
22 1 1 0
23 1 1 0
24 1 1 0
25 2 1 0
26 2 1 0
27 3 1 0
28 3 1 0
29 4 1 0
30 5 1 0
31 5 1 0
32 7 1 0
33 9 1 0
34 10 1 0
35 11 1 0
36 13 1 0
37 13 1 0
38 14 1 0
39 14 1 0
40 15 1 0
41 16 1 0
42 16 1 0
43 17 1 0
44 17 1 0
45 18 1 0
46 18 1 0
47 19 1 0
48 19 1 0
49 22 1 0
50 22 1 0
M END
> <ligand_id> (635)
5TE_5F0C_A_301
> <dft_energy> (635)
-581249.5390871986
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
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0.2463 -2.0360 3.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6524 -1.5149 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
5 4 1 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 1 0
14 12 1 0
15 14 2 0
16 15 1 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 17 1 0
22 14 1 0
23 11 1 0
23 8 1 0
24 23 1 0
24 5 2 0
25 1 1 0
26 1 1 0
27 1 1 0
28 2 1 0
29 3 1 0
30 3 1 0
31 3 1 0
32 4 1 0
33 6 1 0
34 7 1 0
12 35 1 6
36 13 1 0
37 13 1 0
38 13 1 0
39 15 1 0
40 16 1 0
41 19 1 0
42 20 1 0
43 21 1 0
M END
> <ligand_id> (636)
5TF_3ZCL_A_1
> <dft_energy> (636)
-654631.5085718964
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
3.8173 -0.8001 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7791 -0.2518 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3997 1.2214 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7763 1.6966 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4398 2.1373 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4934 0.8835 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3692 0.5423 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 -1.1833 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1806 -1.5527 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1223 0.5549 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1184 0.9127 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3648 1.4460 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6407 -0.0332 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7342 -0.9214 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5591 -1.7987 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
5 1 1 0
6 5 1 0
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9 8 2 0
10 8 1 0
11 10 1 0
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13 12 1 0
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14 10 1 0
15 1 1 0
16 1 1 0
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25 6 1 0
26 7 1 0
27 7 1 0
28 11 1 0
29 11 1 0
30 12 1 0
31 12 1 0
32 13 1 0
33 13 1 0
34 14 1 0
35 14 1 0
M END
> <ligand_id> (637)
5TO_5F1J_A_301
> <dft_energy> (637)
-376713.23416649236
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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-0.6737 -1.8376 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2100 2.0913 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1579 -2.1410 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4847 3.1041 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4588 2.8442 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7994 2.1939 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 2 1 0
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16 4 2 0
17 14 1 0
17 4 1 0
18 17 1 0
19 1 1 0
20 1 1 0
21 3 1 0
22 3 1 0
23 3 1 0
24 6 1 0
25 10 1 0
26 11 1 0
27 12 1 0
28 14 1 0
29 15 1 0
30 18 1 0
31 18 1 0
32 18 1 0
M END
> <ligand_id> (638)
5TU_5F25_B_201
> <dft_energy> (638)
-503560.34562248626
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
0.1621 0.7768 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 1.8792 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2284 -1.5736 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3577 0.2165 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8321 1.4388 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7043 -0.5278 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1296 -0.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9450 -0.0869 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1515 0.9861 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9201 0.3750 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.3930 1.6265 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2709 0.1136 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.1077 -2.6026 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4522 1.5849 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4535 1.5846 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0188 2.1590 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 2.4280 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6488 -1.9143 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8380 -0.9336 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 5 1 0
23 5 1 0
24 12 1 0
25 15 1 0
26 15 1 0
27 15 1 0
M END
> <ligand_id> (639)
5TY_5F2P_A_201
> <dft_energy> (639)
-428602.0933726422
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
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-4.8882 -0.3435 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
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23 14 1 0
24 14 1 0
25 14 1 0
26 15 1 0
27 15 1 0
28 15 1 0
M END
> <ligand_id> (640)
5U1_4UCT_A_1320
> <dft_energy> (640)
-439421.8571524552
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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10 21 1 1
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13 24 1 6
25 14 1 0
15 26 1 1
27 17 1 0
28 17 1 0
29 18 1 0
M END
> <ligand_id> (641)
5UD_1TGV_B_5002
> <dft_energy> (641)
-634386.2975558385
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
-3.1597 -1.9722 -0.4313 F 0 0 0 0 0 0 0 0 0 0 0 0
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3.1137 -1.9239 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 -2.8737 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2870 -2.3261 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 21 1 6
11 22 1 1
23 12 1 0
13 24 1 1
25 14 1 0
15 26 1 6
27 17 1 0
28 17 1 0
29 18 1 0
M END
> <ligand_id> (642)
5UD_4PB2_A_501
> <dft_energy> (642)
-634391.1044014207
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
-1.5985 1.8020 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
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13 1 1 0
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15 8 1 0
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15 6 1 0
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16 2 1 0
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18 17 1 0
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21 20 1 0
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22 12 1 0
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28 5 1 0
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8 32 1 6
33 10 1 0
34 11 1 0
35 16 1 0
36 18 1 0
37 21 1 0
38 21 1 0
39 21 1 0
40 24 1 0
41 24 1 0
42 24 1 0
M END
> <ligand_id> (643)
5W4_5FBX_A_201
> <dft_energy> (643)
-648616.3400709978
$$$$
RDKit 3D
59 62 0 0 0 0 0 0 0 0999 V2000
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-2.3433 1.4095 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8749 2.0417 -2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9032 3.6338 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3069 2.8477 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.7682 1.3930 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4965 -2.4129 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2204 -3.1358 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 -2.2214 -3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4219 -0.5621 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6509 -0.3159 3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3508 -1.9342 2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8257 1.1920 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9189 -1.7998 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2077 -1.7013 -3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8959 -3.3325 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 10 1 0
12 11 1 0
13 10 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 13 1 0
19 14 1 0
19 12 2 0
20 19 1 0
21 20 1 0
22 21 2 0
23 21 1 0
23 3 1 0
24 8 2 0
24 3 1 0
25 5 1 0
25 4 1 0
26 8 1 0
27 26 2 0
28 26 2 0
29 26 1 0
29 2 1 0
30 29 1 0
31 30 1 0
31 1 1 0
32 1 1 0
33 32 1 0
33 2 1 0
34 1 1 0
35 1 1 0
36 2 1 0
37 2 1 0
38 5 1 0
39 5 1 0
40 5 1 0
41 6 1 0
42 7 1 0
43 11 1 0
44 15 1 0
45 16 1 0
46 17 1 0
47 18 1 0
48 20 1 0
49 20 1 0
50 23 1 0
51 24 1 0
52 30 1 0
53 30 1 0
54 31 1 0
55 31 1 0
56 32 1 0
57 32 1 0
58 33 1 0
59 33 1 0
M END
> <ligand_id> (644)
5WJ_5F91_A_501
> <dft_energy> (644)
-1183812.8458844263
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
3.2514 -2.5630 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7808 1.2429 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 2.2619 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1701 -1.0979 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3208 -2.2117 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7477 -3.2016 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4798 -1.6044 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5253 -0.5380 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 9 2 0
14 13 1 0
15 14 1 0
16 15 2 0
17 15 1 0
18 1 1 0
19 1 1 0
20 1 1 0
21 3 1 0
22 7 1 0
23 7 1 0
24 7 1 0
25 9 1 0
26 11 1 0
27 12 1 0
28 14 1 0
29 17 1 0
30 17 1 0
31 17 1 0
M END
> <ligand_id> (645)
5WT_5FE8_A_901
> <dft_energy> (645)
-479630.45136554196
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
0.1725 -0.7501 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9343 0.4068 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 0.4025 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0635 1.3925 -0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2676 2.9211 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9048 -1.8865 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1232 3.1897 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5210 3.1606 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 10 1 0
23 10 1 0
24 12 1 0
25 12 1 0
26 13 1 0
27 13 1 0
28 14 1 0
M END
> <ligand_id> (646)
5WU_5FE7_A_902
> <dft_energy> (646)
-407814.49087789404
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
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1.1563 -1.2671 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4856 -3.2508 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1671 -2.7704 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 3.1021 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0844 3.4384 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 3 1 0
13 1 1 0
14 1 1 0
15 1 1 0
16 6 1 0
17 6 1 0
18 10 1 0
19 11 1 0
20 12 1 0
M END
> <ligand_id> (647)
5WX_5FE3_B_904
> <dft_energy> (647)
-357658.0092930595
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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3.1800 2.2322 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3157 -2.3126 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5244 4.1007 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0450 4.0271 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 2 1 0
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11 9 1 0
12 11 1 0
13 11 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 18 1 0
21 20 1 0
22 20 1 0
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23 22 1 0
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29 12 1 0
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33 13 1 0
34 15 1 0
35 15 1 0
16 36 1 6
18 37 1 1
38 19 1 0
20 39 1 1
40 21 1 0
22 41 1 6
42 25 1 0
43 25 1 0
M END
> <ligand_id> (648)
5X8_5FF0_A_409
> <dft_energy> (648)
-1010281.0904372238
$$$$
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
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0.6293 -2.2075 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2824 2.7092 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0635 1.8338 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 -1.7808 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 2 1 0
7 1 1 0
8 5 1 0
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10 9 1 0
10 8 2 0
11 9 1 0
11 3 2 0
12 6 1 0
13 7 1 0
14 7 1 0
15 8 1 0
16 10 1 0
17 11 1 0
M END
> <ligand_id> (649)
5XC_5FFF_A_302
> <dft_energy> (649)
-335387.0109560448
$$$$
RDKit 3D
47 49 0 0 0 0 0 0 0 0999 V2000
0.8613 3.9434 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5560 3.1217 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0387 4.6257 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0022 3.8613 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 1.3905 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6960 -0.8172 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5430 3.2958 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 1.0759 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4149 -1.1610 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 -2.7544 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8846 -2.8905 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 -2.9182 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7618 -3.7698 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1244 1.4033 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5607 2.3081 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0134 1.2826 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2942 1.5860 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 1.9083 -3.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0057 2.2278 -3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7869 2.6908 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 3 1 0
7 6 2 0
8 7 1 0
8 5 2 0
9 8 1 0
10 9 2 0
11 9 2 0
12 9 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 1 0
17 16 1 0
18 16 1 0
19 18 2 0
20 18 1 0
21 20 1 0
22 20 1 0
22 15 2 0
23 22 1 0
24 23 2 0
24 13 1 0
25 24 1 0
26 25 1 0
27 1 1 0
28 1 1 0
29 1 1 0
30 2 1 0
31 2 1 0
32 4 1 0
33 5 1 0
34 6 1 0
35 7 1 0
36 12 1 0
37 14 1 0
38 17 1 0
39 17 1 0
40 17 1 0
41 21 1 0
42 21 1 0
43 21 1 0
44 23 1 0
45 26 1 0
46 26 1 0
47 26 1 0
M END
> <ligand_id> (650)
5XD_5FFY_A_801
> <dft_energy> (650)
-980667.4916605437
$$$$
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
> <ligand_id> (651)
5XF_5FG5_B_802
> <dft_energy> (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
> <ligand_id> (652)
5XP_5FHM_A_304
> <dft_energy> (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
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-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
> <ligand_id> (653)
5XS_5H85_A_1201
> <dft_energy> (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
> <ligand_id> (654)
5YC_5H8H_B_303
> <dft_energy> (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
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12 7 1 0
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14 13 1 0
14 1 2 0
16 15 1 0
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18 17 1 0
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22 14 1 0
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24 7 1 0
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25 1 1 0
26 2 1 0
27 5 1 0
28 5 1 0
29 8 1 0
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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
> <ligand_id> (655)
5YE_5H8Q_B_302
> <dft_energy> (655)
-900508.8858747242
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
-3.0484 -2.0374 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9001 1.0750 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6998 -0.3654 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5332 1.9538 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9466 1.4094 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8147 -1.5407 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0155 -2.1044 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 8 1 0
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11 10 2 0
12 5 1 0
13 12 2 0
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16 15 1 0
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17 12 1 0
18 15 1 0
19 2 1 0
20 1 1 0
21 1 1 0
22 1 1 0
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24 6 1 0
25 7 1 0
26 9 1 0
27 13 1 0
28 14 1 0
29 16 1 0
30 17 1 0
31 19 1 0
32 19 1 0
33 19 1 0
M END
> <ligand_id> (656)
5ZM_5ALN_A_1554
> <dft_energy> (656)
-532492.5664024043
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
0.3183 -1.0884 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9692 0.1362 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 0.3037 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 -0.8201 -0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1839 1.2790 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1883 1.2082 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9905 1.3649 0.3313 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2162 -0.1055 -0.0787 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0163 1.0949 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8813 -1.3789 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 -1.9951 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7673 -1.6202 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6831 2.2325 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7472 2.1201 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7808 0.2632 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0144 -0.9744 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5137 -2.1353 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7772 1.7341 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8615 1.6690 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0691 0.8301 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9451 -1.2504 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4950 -2.0834 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7566 -1.8157 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 2 1 0
6 5 2 0
7 4 1 0
8 3 2 0
9 1 1 0
10 9 2 0
10 6 1 0
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12 11 1 0
13 11 1 0
14 1 1 0
15 4 1 0
16 5 1 0
17 6 1 0
18 7 1 0
19 7 1 0
20 9 1 0
21 12 1 0
22 12 1 0
23 12 1 0
24 13 1 0
25 13 1 0
26 13 1 0
M END
> <ligand_id> (657)
601_5HCO_A_404
> <dft_energy> (657)
-370639.7027380587
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
-2.6244 -0.0438 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6221 -1.0425 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 -0.5205 0.2299 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.0499 0.4857 -0.7278 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5213 -1.7651 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8529 -0.8723 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2501 2.0734 0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1443 -1.8902 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 -0.5454 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 -0.1446 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 2.4315 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1487 2.0011 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6233 -2.4973 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8940 -2.2040 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4508 -0.0060 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0571 -1.6722 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1397 -1.1936 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6527 1.8965 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2658 0.5404 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
4 2 1 0
6 5 1 0
6 3 1 0
7 4 1 0
7 3 1 0
8 3 1 0
9 5 1 0
10 1 1 0
11 1 1 0
12 1 1 0
13 2 1 0
14 2 1 0
3 15 1 1
16 5 1 0
17 5 1 0
18 7 1 0
19 7 1 0
20 8 1 0
21 8 1 0
22 8 1 0
23 9 1 0
24 10 1 0
M END
> <ligand_id> (658)
60A_5FDQ_A_703
> <dft_energy> (658)
-337777.2729444653
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
-2.7105 -0.4628 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1155 -1.8093 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1442 0.5611 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 -0.5449 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1039 0.2639 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0479 0.5463 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6612 1.7934 -0.3047 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8407 3.1825 -0.3404 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6372 0.4223 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1652 -2.0602 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 -3.2707 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7117 -1.5408 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6620 -0.6231 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1868 0.1720 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8051 1.1308 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6646 -0.2588 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5907 2.4226 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4893 2.1002 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0774 -4.4338 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4816 3.9225 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 3.3008 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0847 1.3179 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9452 -0.4486 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 2 0
6 5 1 0
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9 6 2 0
12 11 2 0
12 1 1 0
13 12 1 0
14 13 2 0
15 14 1 0
15 11 1 0
16 3 2 0
16 2 1 0
17 1 1 0
18 17 2 0
18 5 1 0
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19 4 1 0
19 3 1 0
20 7 2 0
20 6 1 0
21 8 2 0
21 7 1 0
22 7 1 0
23 8 1 0
23 10 1 0
24 2 1 0
25 4 1 0
26 9 1 0
27 10 1 0
28 10 1 0
29 10 1 0
30 11 1 0
31 13 1 0
32 15 1 0
33 17 1 0
34 19 1 0
35 22 1 0
36 22 1 0
37 23 1 0
38 23 1 0
M END
> <ligand_id> (659)
61Y_5HKM_A_403
> <dft_energy> (659)
-629225.0716568546
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
3.1622 1.1150 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0430 0.7478 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5964 -1.1921 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4330 0.1481 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4711 0.5484 1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7847 1.7682 1.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0037 2.9199 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0755 -1.2250 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 -0.3700 1.2567 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0274 2.1561 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6034 1.5063 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8942 -0.8747 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6017 -2.5989 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0167 -1.9466 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0264 0.7376 2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7536 -0.2603 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3010 -0.0405 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8308 3.6936 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7250 -0.7061 -2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2449 0.0583 -3.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 -2.0305 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9447 0.0818 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4319 0.1949 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 9 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 10 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 17 1 0
22 21 1 0
23 1 1 0
24 2 1 0
25 3 1 0
26 4 1 0
27 5 1 0
28 7 1 0
29 7 1 0
30 10 1 0
31 11 1 0
32 12 1 0
33 13 1 0
34 15 1 0
35 15 1 0
36 16 1 0
37 22 1 0
38 22 1 0
M END
> <ligand_id> (660)
620_4XRJ_A_401
> <dft_energy> (660)
-618450.5097403774
$$$$
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
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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
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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
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-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
> <ligand_id> (661)
622_6N33_A_1001
> <dft_energy> (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
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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
> <ligand_id> (662)
62K_4FKW_A_301
> <dft_energy> (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
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-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
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7.4021 -0.6954 1.0024 F 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
> <ligand_id> (663)
62N_3ZCQ_A_998
> <dft_energy> (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
> <ligand_id> (664)
647_4HVS_A_1001
> <dft_energy> (664)
-834560.9752421312
$$$$
RDKit 3D
26 28 0 0 0 0 0 0 0 0999 V2000
0.7777 0.1407 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4139 -0.6611 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4519 -2.0518 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6560 -2.7222 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 -2.0266 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8366 -0.6539 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6274 0.0455 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6951 1.5068 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 2.1447 0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5047 2.2127 0.0921 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6281 1.5189 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8495 2.0743 -0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 1.1275 -0.2343 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1840 -0.0389 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9702 -1.2990 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 -1.9958 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4681 -2.6010 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 -3.7988 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7482 -0.0868 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0993 3.0491 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9701 -1.0404 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5076 -1.9646 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0816 -2.2209 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6281 -2.9240 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 -1.3520 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 2 1 0
8 7 1 0
9 8 2 0
10 8 1 0
11 10 1 0
11 1 2 0
12 11 1 0
13 12 1 0
14 13 2 0
14 1 1 0
15 14 1 0
16 15 1 0
17 3 1 0
18 4 1 0
19 5 1 0
20 6 1 0
21 12 1 0
22 15 1 0
23 15 1 0
24 16 1 0
25 16 1 0
26 16 1 0
M END
> <ligand_id> (665)
64C_5HRV_A_801
> <dft_energy> (665)
-454168.7079376839
$$$$
RDKit 3D
29 31 0 0 0 0 0 0 0 0999 V2000
0.4774 -0.2891 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6016 0.6540 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4842 2.0339 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5905 2.8485 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8410 2.3115 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9790 0.9522 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8711 0.1081 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 -1.3286 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1650 -1.8319 0.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0146 -2.1773 0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1745 -1.6338 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3086 -2.3381 -0.2734 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 -1.5207 -0.5410 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8766 -0.2892 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7896 0.8613 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0992 1.6160 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9293 0.7693 1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 2.4608 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 3.9146 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6994 2.9595 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9363 0.5061 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4419 -3.3346 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3386 1.5401 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7178 0.4705 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 1.9026 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6454 2.5293 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4093 -0.1550 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8843 0.5126 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1175 1.3107 2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 2 1 0
8 7 1 0
9 8 2 0
10 8 1 0
11 10 1 0
11 1 2 0
12 11 1 0
13 12 1 0
14 13 2 0
14 1 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 3 1 0
19 4 1 0
20 5 1 0
21 6 1 0
22 12 1 0
23 15 1 0
24 15 1 0
25 16 1 0
26 16 1 0
27 17 1 0
28 17 1 0
29 17 1 0
M END
> <ligand_id> (666)
64E_5HRW_A_801
> <dft_energy> (666)
-478854.4560631516
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
0.1252 -0.4483 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8086 0.6352 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5474 1.9680 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5216 2.9295 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7795 2.5900 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0589 1.2799 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0867 0.2892 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4649 -1.0839 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5397 -1.4183 0.9389 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.6954 -2.5808 -0.3284 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7773 -1.9330 -0.7941 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 -0.6562 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 0.3386 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0316 1.1583 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8571 0.3003 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3823 1.1140 1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4226 2.2422 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3047 3.9570 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5332 3.3519 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0263 0.9854 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7128 -3.5781 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0247 1.0044 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2917 -0.2066 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2072 1.6156 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6572 1.9614 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6956 -0.1377 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2413 -0.5219 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9716 0.4877 2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0118 1.9296 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5585 1.5388 2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 2 1 0
8 7 1 0
9 8 2 0
10 8 1 0
11 10 1 0
11 1 2 0
12 11 1 0
13 12 1 0
14 13 2 0
14 1 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 3 1 0
20 4 1 0
21 5 1 0
22 6 1 0
23 12 1 0
24 15 1 0
25 15 1 0
26 16 1 0
27 16 1 0
28 17 1 0
29 17 1 0
30 18 1 0
31 18 1 0
32 18 1 0
M END
> <ligand_id> (667)
64F_5HRX_A_803
> <dft_energy> (667)
-503540.0567860345
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
1.1355 -0.2050 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0859 -0.2559 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5772 -0.1928 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 2.0864 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2423 -0.3362 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0168 2.9562 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 5 1 0
14 1 1 0
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15 5 2 0
16 2 1 0
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18 6 1 0
19 7 1 0
20 9 1 0
M END
> <ligand_id> (668)
657_5V02_R_201
> <dft_energy> (668)
-747325.3717816934
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
2.5334 0.6369 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
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13 12 1 0
14 13 1 0
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22 21 2 0
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24 6 1 0
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27 8 1 0
28 8 1 0
29 10 1 0
30 10 1 0
31 16 1 0
32 17 1 0
33 18 1 0
34 19 1 0
35 21 1 0
36 22 1 0
37 23 1 0
M END
> <ligand_id> (669)
65O_5HVB_A_201
> <dft_energy> (669)
-1049468.2564601854
$$$$
RDKit 3D
45 47 0 0 0 0 0 0 0 0999 V2000
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2 3 1 6
4 2 1 0
5 4 1 0
6 5 1 0
7 6 1 0
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8 2 1 0
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10 6 1 0
11 5 2 0
12 5 2 0
13 1 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 1 1 0
18 17 1 0
19 14 1 0
21 20 2 0
22 21 1 0
23 22 2 0
24 23 1 0
25 20 1 0
25 24 2 0
26 24 1 0
26 19 1 0
27 26 2 0
28 21 1 0
29 3 1 0
30 3 1 0
31 3 1 0
32 4 1 0
33 4 1 0
34 9 1 0
35 9 1 0
36 10 1 0
37 10 1 0
38 10 1 0
39 13 1 0
40 15 1 0
41 16 1 0
42 19 1 0
43 20 1 0
44 22 1 0
45 25 1 0
M END
> <ligand_id> (670)
66F_5HU1_B_501
> <dft_energy> (670)
-1102132.1264075446
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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12 11 1 0
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14 7 2 0
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38 16 1 0
39 17 1 0
40 18 1 0
41 19 1 0
42 19 1 0
43 21 1 0
44 26 1 0
45 27 1 0
46 28 1 0
M END
> <ligand_id> (671)
66H_5HU0_B_502
> <dft_energy> (671)
-788566.1820776919
$$$$
RDKit 3D
56 59 0 0 0 0 0 0 0 0999 V2000
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2.0328 4.2538 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1389 2.6133 3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
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27 22 1 0
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30 29 1 0
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31 1 1 0
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35 5 1 0
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39 9 1 0
40 12 1 0
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43 17 1 0
44 17 1 0
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47 19 1 0
48 19 1 0
20 49 1 6
50 23 1 0
51 24 1 0
52 25 1 0
53 26 1 0
54 28 1 0
55 29 1 0
56 30 1 0
M END
> <ligand_id> (672)
671_4J59_A_301
> <dft_energy> (672)
-816170.8291836815
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
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3.5735 -1.4651 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9157 -2.9104 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1769 1.2022 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3778 -2.1873 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2199 -1.3004 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9573 -3.4828 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4220 -2.9926 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7493 0.4656 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8135 1.9477 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8328 1.2427 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 2 0
7 4 1 0
8 6 2 0
11 10 2 0
12 11 1 0
12 9 1 0
12 8 1 0
13 11 1 0
14 13 1 0
15 14 1 0
16 15 2 0
17 16 1 0
17 13 2 0
17 6 1 0
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18 6 1 0
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19 1 1 0
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23 1 1 0
24 3 1 0
25 3 1 0
26 3 1 0
27 4 1 0
28 5 1 0
29 7 1 0
30 8 1 0
31 9 1 0
32 9 1 0
33 9 1 0
34 14 1 0
35 15 1 0
36 16 1 0
37 22 1 0
38 22 1 0
39 22 1 0
M END
> <ligand_id> (673)
67B_5I29_A_1701
> <dft_energy> (673)
-610854.7561327161
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
2.8356 -1.2668 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4159 -2.9908 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -1.4693 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3223 -1.7284 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6810 -0.9063 2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 4 1 0
8 6 2 0
11 10 2 0
12 11 1 0
12 9 1 0
12 8 1 0
13 11 1 0
14 13 1 0
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17 16 1 0
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22 21 1 0
23 1 1 0
24 3 1 0
25 3 1 0
26 3 1 0
27 4 1 0
28 5 1 0
29 7 1 0
30 8 1 0
31 9 1 0
32 9 1 0
33 9 1 0
34 14 1 0
35 15 1 0
36 16 1 0
37 22 1 0
38 22 1 0
39 22 1 0
M END
> <ligand_id> (674)
67B_5I7X_A_201
> <dft_energy> (674)
-610855.0308761017
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
-2.8356 1.2690 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 10 2 0
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14 13 1 0
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17 16 1 0
17 13 2 0
17 6 1 0
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18 6 1 0
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19 2 1 0
19 1 1 0
20 2 2 0
21 3 1 0
21 2 1 0
22 21 1 0
23 1 1 0
24 3 1 0
25 3 1 0
26 3 1 0
27 4 1 0
28 5 1 0
29 7 1 0
30 8 1 0
31 9 1 0
32 9 1 0
33 9 1 0
34 14 1 0
35 15 1 0
36 16 1 0
37 22 1 0
38 22 1 0
39 22 1 0
M END
> <ligand_id> (675)
67B_5I80_A_201
> <dft_energy> (675)
-610856.7922978887
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
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11 6 1 0
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14 2 1 0
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22 21 1 0
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22 12 1 0
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25 24 1 0
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32 10 1 0
33 11 1 0
34 13 1 0
35 15 1 0
36 15 1 0
37 16 1 0
38 16 1 0
39 17 1 0
40 18 1 0
41 18 1 0
42 20 1 0
43 21 1 0
44 25 1 0
45 25 1 0
46 25 1 0
M END
> <ligand_id> (676)
67C_5I1Q_A_1701
> <dft_energy> (676)
-684142.8152123714
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
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35 15 1 0
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37 16 1 0
38 16 1 0
39 17 1 0
40 18 1 0
41 18 1 0
42 20 1 0
43 21 1 0
44 25 1 0
45 25 1 0
46 25 1 0
M END
> <ligand_id> (677)
67C_6BQA_A_201
> <dft_energy> (677)
-684143.3794676154
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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-3.1802 -1.5663 3.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0
5 3 2 0
7 4 2 0
7 2 1 0
8 1 1 0
10 9 1 0
10 8 1 0
11 1 2 0
12 6 2 0
12 5 1 0
13 6 1 0
13 4 1 0
13 3 1 0
14 4 1 0
15 6 1 0
15 2 2 0
16 2 1 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 17 1 0
23 22 1 0
24 21 1 0
25 24 1 0
26 24 1 0
27 24 1 0
28 5 1 0
29 7 1 0
30 8 1 0
31 9 1 0
32 9 1 0
33 9 1 0
34 10 1 0
35 10 1 0
36 16 1 0
37 16 1 0
38 18 1 0
39 19 1 0
40 20 1 0
41 28 1 0
42 28 1 0
43 28 1 0
M CHG 2 12 1 14 -1
M END
> <ligand_id> (678)
67J_5I2N_A_303
> <dft_energy> (678)
-1134714.5691720762
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
-2.4047 1.2861 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0641 1.7877 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6458 2.8627 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7531 0.5102 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0740 -0.6557 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7218 -2.0147 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 -3.0199 -0.3794 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3537 -2.3853 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2077 -1.5473 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0586 2.5937 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8311 0.5234 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7288 -2.3124 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -1.9677 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0343 -2.8621 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 7 2 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 2 0
13 8 1 0
14 13 1 0
15 14 1 0
16 1 1 0
17 2 1 0
18 3 1 0
19 4 1 0
20 8 1 0
21 9 1 0
22 12 1 0
23 14 1 0
24 14 1 0
25 15 1 0
M END
> <ligand_id> (679)
67L_5I1W_A_602
> <dft_energy> (679)
-430234.5204303511
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
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4.5447 -0.0701 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1370 1.3819 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9249 2.3034 0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8169 1.6119 0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8021 -2.4765 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5146 2.2683 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5285 0.9606 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7289 -0.8710 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7584 -2.2142 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5490 0.7317 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6844 2.4489 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 2.5346 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8510 0.8868 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7249 -0.8383 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 4 1 0
6 4 1 0
7 6 1 0
8 7 2 0
9 7 1 0
10 9 1 0
10 2 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 1 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 15 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 17 1 0
23 1 1 0
24 3 1 0
4 25 1 6
26 5 1 0
27 5 1 0
28 5 1 0
29 6 1 0
30 6 1 0
31 9 1 0
32 11 1 0
33 12 1 0
15 34 1 1
35 16 1 0
36 16 1 0
37 16 1 0
38 18 1 0
39 19 1 0
40 20 1 0
41 21 1 0
42 22 1 0
M END
> <ligand_id> (680)
68Y_5I83_A_1202
> <dft_energy> (680)
-601531.7231811918
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
0.0990 -1.8779 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6698 0.5406 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5337 1.6256 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7492 0.2991 0.8966 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8787 1.1998 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1128 0.5745 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2971 0.4930 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4180 -0.0948 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8393 -0.5870 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 1.4828 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5915 2.0923 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3446 0.8961 2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3360 -0.1498 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2352 -1.0754 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1332 -0.9420 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 0.1173 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 1 0
7 6 2 0
8 6 1 0
9 8 1 0
10 9 1 0
11 9 1 0
12 11 1 0
12 4 1 0
13 12 2 0
13 1 1 0
14 13 1 0
15 14 2 0
16 14 1 0
17 16 1 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 18 1 0
24 1 1 0
25 2 1 0
26 3 1 0
27 5 1 0
28 8 1 0
29 8 1 0
9 30 1 6
31 10 1 0
32 10 1 0
33 10 1 0
34 11 1 0
35 16 1 0
36 17 1 0
37 17 1 0
38 19 1 0
39 20 1 0
40 21 1 0
41 22 1 0
42 23 1 0
M END
> <ligand_id> (681)
69A_5I86_B_1202
> <dft_energy> (681)
-635554.1720518805
$$$$
RDKit 3D
48 52 0 0 0 0 0 0 0 0999 V2000
-4.3547 2.5942 -1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9426 3.2278 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4868 1.4862 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6385 -2.6939 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8466 1.6852 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4774 2.7378 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4451 2.3542 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4668 3.6633 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2496 3.1961 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 1.7988 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 -0.2667 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9269 -2.0108 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3008 -3.7346 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9052 -3.4218 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
3 1 1 0
4 3 1 0
5 4 1 0
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7 4 2 0
8 7 1 0
9 8 1 0
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10 5 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 6 1 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 1 0
18 17 1 0
19 17 1 0
20 19 1 0
21 20 2 0
22 20 1 0
23 22 1 0
23 15 1 0
24 23 2 0
25 24 1 0
26 25 2 0
26 14 1 0
27 1 1 0
28 1 1 0
29 2 1 0
30 2 1 0
31 3 1 0
32 6 1 0
33 9 1 0
34 9 1 0
35 9 1 0
36 11 1 0
37 12 1 0
38 16 1 0
17 39 1 1
40 18 1 0
41 18 1 0
42 18 1 0
43 19 1 0
44 19 1 0
45 22 1 0
46 24 1 0
47 25 1 0
48 26 1 0
M END
> <ligand_id> (682)
69B_5I89_A_1203
> <dft_energy> (682)
-695585.8843791697
$$$$
RDKit 3D
51 55 0 0 0 0 0 0 0 0999 V2000
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0.1286 0.1117 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9063 -3.8068 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3706 1.8331 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3780 1.2813 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7216 4.8189 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0699 3.6769 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5740 4.1775 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
5 4 2 0
6 5 1 0
6 3 2 0
7 3 1 0
8 7 2 0
8 4 1 0
10 9 1 0
10 1 1 0
11 2 2 0
12 4 1 0
12 2 1 0
13 10 1 0
13 8 1 0
14 7 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 14 1 0
20 18 1 0
21 20 2 0
22 21 1 0
22 17 1 0
23 22 1 0
24 20 1 0
25 24 1 0
26 25 2 0
27 26 1 0
28 27 1 0
28 24 2 0
29 27 1 0
30 1 1 0
31 1 1 0
32 3 1 0
33 5 1 0
34 6 1 0
35 9 1 0
36 9 1 0
37 9 1 0
10 38 1 6
39 12 1 0
40 13 1 0
41 15 1 0
42 16 1 0
43 19 1 0
44 23 1 0
45 23 1 0
46 23 1 0
47 25 1 0
48 28 1 0
49 29 1 0
50 29 1 0
51 29 1 0
M END
> <ligand_id> (683)
69E_5I8G_A_1404
> <dft_energy> (683)
-788285.5414549224
$$$$
RDKit 3D
49 52 0 0 0 0 0 0 0 0999 V2000
-2.3161 -1.9507 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6650 -1.3120 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3579 3.0541 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7041 3.0504 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5507 2.0991 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 1.1322 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4272 -1.5823 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 1 0
10 1 1 0
11 2 2 0
12 4 1 0
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13 10 1 0
13 8 1 0
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15 14 2 0
16 15 1 0
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18 17 1 0
19 18 2 0
19 14 1 0
20 18 1 0
21 20 1 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
27 22 1 0
28 1 1 0
29 1 1 0
30 3 1 0
31 5 1 0
32 6 1 0
33 9 1 0
34 9 1 0
35 9 1 0
10 36 1 6
37 12 1 0
38 13 1 0
39 15 1 0
40 16 1 0
41 17 1 0
42 19 1 0
43 21 1 0
44 21 1 0
45 23 1 0
46 24 1 0
47 25 1 0
48 26 1 0
49 27 1 0
M END
> <ligand_id> (684)
69F_5I8B_A_1404
> <dft_energy> (684)
-721937.0706667461
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
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9 1 1 0
11 10 1 0
11 9 2 0
12 3 1 0
12 2 1 0
12 1 1 0
13 8 1 0
13 7 1 0
14 2 2 0
15 4 1 0
16 15 2 0
17 16 1 0
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19 18 1 0
20 19 2 0
20 15 1 0
21 19 1 0
22 21 2 0
23 21 1 0
24 23 1 0
25 23 1 0
26 1 1 0
27 1 1 0
28 3 1 0
29 6 1 0
30 7 1 0
31 9 1 0
32 10 1 0
33 10 1 0
34 10 1 0
35 11 1 0
36 13 1 0
37 16 1 0
38 17 1 0
39 18 1 0
40 20 1 0
41 24 1 0
42 24 1 0
43 24 1 0
44 25 1 0
45 25 1 0
46 25 1 0
M END
> <ligand_id> (685)
69G_5I88_A_205
> <dft_energy> (685)
-684145.78154285
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
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2.3438 -3.5028 1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1390 -1.9479 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6436 -1.7647 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8806 -1.6586 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 -0.9105 -2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 10 1 0
11 9 2 0
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12 1 1 0
13 8 1 0
13 7 1 0
14 2 2 0
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17 16 1 0
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25 23 1 0
26 1 1 0
27 1 1 0
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30 7 1 0
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33 10 1 0
34 10 1 0
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36 13 1 0
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39 18 1 0
40 20 1 0
41 24 1 0
42 24 1 0
43 24 1 0
44 25 1 0
45 25 1 0
46 25 1 0
M END
> <ligand_id> (686)
69G_6BQD_A_1701
> <dft_energy> (686)
-684142.1123065832
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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4.7196 -0.7534 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1815 1.8969 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 2.8098 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
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7 2 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 1 0
13 11 2 0
14 13 1 0
15 14 1 0
16 13 1 0
17 16 2 0
17 9 1 0
18 17 1 0
19 1 1 0
20 1 1 0
21 1 1 0
22 4 1 0
23 5 1 0
24 6 1 0
25 10 1 0
26 14 1 0
27 14 1 0
28 15 1 0
29 15 1 0
30 15 1 0
31 16 1 0
32 18 1 0
M END
> <ligand_id> (687)
69K_5I9M_C_302
> <dft_energy> (687)
-531838.0924680326
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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2.6876 -1.1231 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6276 -0.0979 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9765 -0.1307 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9150 0.9067 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 -0.4167 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1525 0.7212 1.3806 F 0 0 0 0 0 0 0 0 0 0 0 0
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3.1926 0.9004 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6418 0.1964 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 8 1 0
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15 5 1 0
16 15 1 0
17 16 1 0
18 17 1 0
18 10 1 0
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34 10 1 0
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36 16 1 0
37 17 1 0
38 17 1 0
39 19 1 0
40 19 1 0
41 22 1 0
42 23 1 0
43 24 1 0
M END
> <ligand_id> (688)
69Y_5N7O_A_301
> <dft_energy> (688)
-765284.7703131913
$$$$
RDKit 3D
48 52 0 0 0 0 0 0 0 0999 V2000
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3.8431 0.0804 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.9808 -1.0912 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 5 1 0
12 7 1 0
12 9 1 0
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17 1 1 0
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19 18 1 0
19 6 1 0
20 19 2 0
21 20 1 0
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22 17 1 0
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39 16 1 0
40 18 1 0
41 20 1 0
42 21 1 0
43 22 1 0
44 26 1 0
45 27 1 0
46 27 1 0
47 28 1 0
48 28 1 0
M END
> <ligand_id> (689)
6BU_5IKW_A_4000
> <dft_energy> (689)
-1015254.5054285555
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
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5 4 1 0
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9 1 1 0
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10 1 1 0
11 9 1 0
11 2 1 0
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13 7 1 0
13 6 1 0
14 6 1 0
14 5 1 0
15 1 1 0
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20 5 1 0
21 6 1 0
22 6 1 0
23 7 1 0
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25 9 1 0
26 9 1 0
27 10 1 0
28 10 1 0
29 11 1 0
30 11 1 0
31 12 1 0
32 13 1 0
33 13 1 0
34 14 1 0
35 14 1 0
M END
> <ligand_id> (690)
6C4_5IOZ_A_301
> <dft_energy> (690)
-376715.28048069874
$$$$
RDKit 3D
34 35 0 0 0 0 0 0 0 0999 V2000
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6 5 1 0
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11 6 1 0
12 4 2 0
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14 1 1 0
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18 2 1 0
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25 7 1 0
26 8 1 0
27 9 1 0
28 9 1 0
29 10 1 0
30 10 1 0
31 11 1 0
32 11 1 0
33 14 1 0
34 14 1 0
M END
> <ligand_id> (691)
6C5_5IOY_A_301
> <dft_energy> (691)
-386792.4879446636
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
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2.5833 -0.1601 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9417 1.2225 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 -0.8332 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2385 -1.8378 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2780 2.0615 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
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25 11 1 0
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M END
> <ligand_id> (692)
6C8_5IPA_A_301
> <dft_energy> (692)
-396966.23129587667
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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10 26 1 6
27 11 1 0
28 11 1 0
29 13 1 0
30 13 1 0
31 14 1 0
32 14 1 0
M END
> <ligand_id> (693)
6C9_5IP6_A_301
> <dft_energy> (693)
-409324.6498263414
$$$$
RDKit 3D
50 53 0 0 0 0 0 0 0 0999 V2000
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43 24 1 0
44 25 1 0
45 27 1 0
46 29 1 0
47 29 1 0
48 31 1 0
49 31 1 0
50 31 1 0
M END
> <ligand_id> (694)
6CB_5IIS_A_402
> <dft_energy> (694)
-873812.7603431141
$$$$
RDKit 3D
35 34 0 0 0 0 0 0 0 0999 V2000
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-0.3827 -2.4992 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1248 2.6319 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7076 2.1024 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 3 1 0
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7 6 1 0
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9 7 1 0
10 6 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 14 2 0
17 2 1 0
3 18 1 1
19 4 1 0
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21 4 1 0
22 5 1 0
23 5 1 0
6 24 1 1
25 10 1 0
26 10 1 0
27 11 1 0
28 11 1 0
29 12 1 0
30 12 1 0
31 13 1 0
32 15 1 0
33 15 1 0
34 16 1 0
35 16 1 0
M CHG 4 5 1 9 -1 16 1 17 -1
M END
> <ligand_id> (695)
6DB_5ITP_A_301
> <dft_energy> (695)
-548627.0272062357
$$$$
RDKit 3D
35 34 0 0 0 0 0 0 0 0999 V2000
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13 12 1 0
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16 14 2 0
17 2 1 0
3 18 1 6
19 4 1 0
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21 4 1 0
22 5 1 0
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6 24 1 6
25 10 1 0
26 10 1 0
27 11 1 0
28 11 1 0
29 12 1 0
30 12 1 0
31 13 1 0
32 15 1 0
33 15 1 0
34 16 1 0
35 16 1 0
M CHG 4 5 1 9 -1 16 1 17 -1
M END
> <ligand_id> (696)
6DB_5ORG_A_321
> <dft_energy> (696)
-548626.9082406783
$$$$
RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
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1.4668 2.6992 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3817 -2.3872 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1268 -3.3823 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7976 1.6509 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 1 1 0
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15 3 1 0
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20 10 1 0
21 10 1 0
22 11 1 0
23 13 1 0
M END
> <ligand_id> (697)
6DP_5L3A_A_1201
> <dft_energy> (697)
-642344.0473736037
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
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16 15 2 0
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20 2 1 0
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33 11 1 0
34 12 1 0
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37 22 1 0
38 22 1 0
39 22 1 0
40 24 1 0
M END
> <ligand_id> (698)
6E9_5IV0_A_502
> <dft_energy> (698)
-977772.0520998987
$$$$
RDKit 3D
29 31 0 0 0 0 0 0 0 0999 V2000
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24 7 1 0
8 25 1 6
26 16 1 0
27 17 1 0
28 18 1 0
29 19 1 0
M END
> <ligand_id> (699)
6EL_5YJ1_q_501
> <dft_energy> (699)
-572615.3895785738
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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28 12 1 0
29 14 1 0
M END
> <ligand_id> (700)
6FG_5J1R_A_301
> <dft_energy> (700)
-397730.4974841058
$$$$
RDKit 3D
36 37 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (701)
6FR_5J3L_A_301
> <dft_energy> (701)
-649908.1631463924
$$$$
RDKit 3D
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M END
> <ligand_id> (702)
6FV_5J42_B_401
> <dft_energy> (702)
-713769.2400885712
$$$$
RDKit 3D
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51 26 1 0
52 27 1 0
M END
> <ligand_id> (703)
6G1_5J5R_A_401
> <dft_energy> (703)
-982794.6152481766
$$$$
RDKit 3D
51 53 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (704)
6GQ_5J75_A_303
> <dft_energy> (704)
-992859.8879062369
$$$$
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (705)
6GW_5J86_A_301
> <dft_energy> (705)
-1110394.5273932172
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (706)
6H2_5J7Q_A_201
> <dft_energy> (706)
-478094.7944703577
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
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5.2230 -0.3206 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0748 -2.8436 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2931 1.9481 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6117 2.2555 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0531 1.6694 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1641 -0.2604 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7561 -0.0232 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4974 -1.2378 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 4 2 0
6 5 1 0
7 4 1 0
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9 8 1 0
9 6 2 0
10 9 1 0
11 8 1 0
12 11 1 0
12 10 2 0
13 12 1 0
14 13 1 0
15 3 1 0
16 3 1 0
17 5 1 0
18 6 1 0
19 7 1 0
20 11 1 0
21 13 1 0
22 14 1 0
23 14 1 0
24 14 1 0
M END
> <ligand_id> (707)
6HD_5J9M_A_401
> <dft_energy> (707)
-403930.1212146756
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
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0.5874 3.1227 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9858 3.7400 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2504 1.0503 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
5 4 1 0
6 5 2 0
6 2 1 0
7 6 1 0
11 10 1 0
12 11 1 0
13 10 2 0
14 8 2 0
15 14 1 0
16 15 2 0
16 7 1 0
17 16 1 0
18 4 2 0
18 3 1 0
19 8 1 0
19 7 2 0
20 9 1 0
20 8 1 0
21 10 1 0
21 9 2 0
22 12 1 0
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24 13 1 0
24 9 1 0
25 1 1 0
26 1 1 0
27 1 1 0
28 3 1 0
29 4 1 0
30 5 1 0
31 11 1 0
32 11 1 0
33 12 1 0
34 12 1 0
35 13 1 0
36 14 1 0
37 15 1 0
38 17 1 0
39 17 1 0
40 17 1 0
41 18 1 0
42 19 1 0
43 20 1 0
44 22 1 0
45 22 1 0
46 23 1 0
M END
> <ligand_id> (708)
6HR_5JAT_A_503
> <dft_energy> (708)
-852813.3402940839
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
-0.4022 2.5236 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0976 1.4338 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1399 1.4292 -2.4290 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6293 -0.4161 -2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4525 -2.0542 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 4 1 0
11 10 1 0
12 11 1 0
12 1 1 0
13 12 1 0
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15 14 1 0
16 15 1 0
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18 17 1 0
19 17 1 0
20 19 2 0
20 13 1 0
21 1 1 0
22 1 1 0
23 5 1 0
24 7 1 0
25 8 1 0
26 9 1 0
12 27 1 1
28 14 1 0
29 16 1 0
30 18 1 0
31 19 1 0
32 20 1 0
M END
> <ligand_id> (709)
6J6_5L42_D_301
> <dft_energy> (709)
-599657.692778547
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
-0.1182 -0.1366 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4454 -1.2674 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2693 1.3132 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3121 2.2525 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 15 1 0
23 15 1 0
24 15 1 0
25 16 1 0
26 16 1 0
27 16 1 0
M END
> <ligand_id> (710)
6JC_5WMA_A_202
> <dft_energy> (710)
-441666.85482055193
$$$$
RDKit 3D
55 59 0 0 0 0 0 0 0 0999 V2000
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53 33 1 0
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55 33 1 0
M CHG 2 8 -1 15 1
M END
> <ligand_id> (711)
6JF_5WMG_A_204
> <dft_energy> (711)
-909654.7487954323
$$$$
RDKit 3D
52 55 0 0 0 0 0 0 0 0999 V2000
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11 6 2 0
14 13 1 0
15 14 1 0
16 14 1 0
16 1 1 0
17 3 2 0
18 11 1 0
18 4 2 0
18 3 1 0
19 5 2 0
19 4 1 0
20 7 1 0
20 6 1 0
21 7 2 0
22 7 1 0
23 22 1 0
23 10 1 0
24 23 2 0
24 8 1 0
25 9 1 0
26 10 2 0
26 9 1 0
27 10 1 0
28 12 2 0
28 2 1 0
29 12 1 0
30 12 1 0
31 30 2 0
32 31 1 0
33 32 2 0
33 28 1 0
33 16 1 0
34 1 1 0
35 4 1 0
36 8 1 0
37 11 1 0
38 13 1 0
39 13 1 0
40 13 1 0
41 14 1 0
42 15 1 0
43 15 1 0
44 15 1 0
45 19 1 0
46 20 1 0
47 22 1 0
48 24 1 0
49 26 1 0
50 29 1 0
51 29 1 0
52 31 1 0
M END
> <ligand_id> (712)
6K0_5JFS_A_4000
> <dft_energy> (712)
-994198.152622932
$$$$
RDKit 3D
52 55 0 0 0 0 0 0 0 0999 V2000
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-5.6294 -0.4304 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2948 -1.4550 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7115 0.8952 2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 3.2291 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0302 1.6020 -3.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
7 6 1 0
9 8 2 0
10 9 1 0
11 9 1 0
12 5 2 0
15 14 1 0
16 15 1 0
17 15 1 0
17 1 1 0
18 3 2 0
19 12 1 0
19 4 2 0
19 3 1 0
20 4 1 0
21 20 2 0
21 5 1 0
22 6 1 0
22 5 1 0
23 6 2 0
24 7 1 0
25 24 2 0
25 8 1 0
26 10 3 0
27 24 1 0
27 11 2 0
28 13 2 0
28 2 1 0
29 13 1 0
30 29 2 0
31 30 1 0
32 31 2 0
32 28 1 0
32 17 1 0
33 1 1 0
34 4 1 0
35 7 1 0
36 7 1 0
37 8 1 0
38 11 1 0
39 12 1 0
40 13 1 0
41 14 1 0
42 14 1 0
43 14 1 0
44 15 1 0
45 16 1 0
46 16 1 0
47 16 1 0
48 21 1 0
49 22 1 0
50 25 1 0
51 27 1 0
52 30 1 0
M END
> <ligand_id> (713)
6K2_5JFW_A_4000
> <dft_energy> (713)
-882634.8978789451
$$$$
RDKit 3D
44 44 0 0 0 0 0 0 0 0999 V2000
1.5996 1.4775 0.1919 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.8304 0.2502 -2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2695 1.8849 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 -1.4157 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4719 0.3752 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 1 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
14 2 1 0
15 3 1 0
16 1 1 0
17 4 1 0
18 13 1 0
18 4 1 0
19 18 1 0
1 20 1 6
2 21 1 1
22 3 1 0
23 3 1 0
4 24 1 1
25 5 1 0
26 5 1 0
27 5 1 0
28 6 1 0
29 6 1 0
30 7 1 0
31 7 1 0
32 8 1 0
33 8 1 0
34 9 1 0
35 9 1 0
36 10 1 0
37 10 1 0
38 11 1 0
39 11 1 0
13 40 1 6
41 15 1 0
42 17 1 0
18 43 1 1
44 19 1 0
M END
> <ligand_id> (714)
6K3_5L4Y_B_301
> <dft_energy> (714)
-619382.0033952929
$$$$
RDKit 3D
44 44 0 0 0 0 0 0 0 0999 V2000
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3.4563 0.0841 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4251 1.3569 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0582 2.1180 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8445 1.1358 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0638 2.7530 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3788 1.1531 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3236 1.6159 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 3.2206 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3530 3.5481 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6467 1.9922 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 -2.9043 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 -2.5499 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 1.5531 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8776 -0.2371 -2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 1 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
14 2 1 0
15 3 1 0
16 1 1 0
17 4 1 0
18 13 1 0
18 4 1 0
19 18 1 0
1 20 1 6
2 21 1 1
22 3 1 0
23 3 1 0
4 24 1 1
25 5 1 0
26 5 1 0
27 5 1 0
28 6 1 0
29 6 1 0
30 7 1 0
31 7 1 0
32 8 1 0
33 8 1 0
34 9 1 0
35 9 1 0
36 10 1 0
37 10 1 0
38 11 1 0
39 11 1 0
13 40 1 6
41 15 1 0
42 16 1 0
18 43 1 1
44 19 1 0
M END
> <ligand_id> (715)
6KH_5L4W_B_301
> <dft_energy> (715)
-619377.9603773215
$$$$
RDKit 3D
44 44 0 0 0 0 0 0 0 0999 V2000
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0.4174 2.9899 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 1 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
14 2 1 0
15 13 1 0
15 4 1 0
16 15 1 0
17 4 1 0
18 1 1 0
19 3 1 0
1 20 1 1
2 21 1 6
22 3 1 0
23 3 1 0
4 24 1 6
25 5 1 0
26 5 1 0
27 5 1 0
28 6 1 0
29 6 1 0
30 7 1 0
31 7 1 0
32 8 1 0
33 8 1 0
34 9 1 0
35 9 1 0
36 10 1 0
37 10 1 0
38 11 1 0
39 11 1 0
13 40 1 1
15 41 1 6
42 17 1 0
43 18 1 0
44 19 1 0
M END
> <ligand_id> (716)
6KS_5L4U_A_301
> <dft_energy> (716)
-619381.5157406282
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
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-2.2387 -2.2333 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7131 0.7824 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 -0.9421 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1177 -2.9469 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 8 1 0
11 4 2 0
12 5 1 0
13 5 1 0
14 1 1 0
15 2 1 0
16 6 1 0
17 6 1 0
18 9 1 0
19 13 1 0
20 13 1 0
M CHG 2 11 1 12 -1
M END
> <ligand_id> (717)
6KT_5H1U_A_1101
> <dft_energy> (717)
-594397.1469879047
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
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-1.0584 -1.8676 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2387 2.2334 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7470 0.9422 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7130 -0.7822 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1177 2.9470 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0734 0.2198 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8549 1.3827 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
3 1 1 0
5 3 2 0
6 4 1 0
8 7 1 0
8 1 2 0
9 7 1 0
9 2 2 0
10 7 2 0
10 4 1 0
11 8 1 0
11 4 2 0
12 5 1 0
13 5 1 0
14 1 1 0
15 2 1 0
16 6 1 0
17 6 1 0
18 9 1 0
19 13 1 0
20 13 1 0
M CHG 2 11 1 12 -1
M END
> <ligand_id> (718)
6KT_5JI8_A_301
> <dft_energy> (718)
-594398.0920837743
$$$$
RDKit 3D
44 44 0 0 0 0 0 0 0 0999 V2000
-1.5329 1.6556 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3564 -2.6160 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4030 -1.6991 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6122 -3.1550 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 -1.3527 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 0.9342 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1184 1.2717 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4835 -1.2054 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4532 0.9178 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 1 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
14 2 1 0
15 3 1 0
16 4 1 0
17 13 1 0
17 4 1 0
18 17 1 0
19 1 1 0
20 1 1 0
2 21 1 6
22 3 1 0
23 3 1 0
4 24 1 6
25 5 1 0
26 5 1 0
27 5 1 0
28 6 1 0
29 6 1 0
30 7 1 0
31 7 1 0
32 8 1 0
33 8 1 0
34 9 1 0
35 9 1 0
36 10 1 0
37 10 1 0
38 11 1 0
39 11 1 0
13 40 1 1
41 15 1 0
42 16 1 0
17 43 1 6
44 18 1 0
M END
> <ligand_id> (719)
6KU_5L4X_B_201
> <dft_energy> (719)
-557070.8563534517
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
1.4401 -1.2847 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 1.5161 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 1.0489 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0306 -0.7492 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6506 1.6801 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4018 -1.3285 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0420 -2.3094 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2181 2.5982 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 1.2112 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7049 1.0526 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0127 0.0883 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9266 0.5877 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6579 1.5070 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2607 -2.0494 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 -0.5696 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4223 -1.7059 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7402 -2.1477 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
4 3 2 0
4 1 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
8 3 1 0
9 5 1 0
10 5 1 0
11 1 2 0
12 1 1 0
13 2 1 0
14 2 1 0
15 2 1 0
16 6 1 0
17 6 1 0
18 7 1 0
19 7 1 0
20 8 1 0
21 8 1 0
22 9 1 0
23 9 1 0
24 9 1 0
25 10 1 0
26 10 1 0
27 10 1 0
M END
> <ligand_id> (720)
6KX_5L4S_A_401
> <dft_energy> (720)
-292559.2306977372
$$$$
RDKit 3D
44 44 0 0 0 0 0 0 0 0999 V2000
4.1605 0.8275 1.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0277 1.3555 0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6996 0.7210 -0.4370 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7906 2.3528 0.9681 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2135 -0.0573 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2043 -2.9964 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2165 -2.0500 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0555 -1.2059 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4711 -3.5115 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2373 -3.7167 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 -2.0034 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6383 -0.4044 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7211 -1.6457 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4851 -0.1712 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 2 1 0
5 3 1 0
6 3 1 0
7 5 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 1 0
16 6 1 0
17 16 1 0
18 17 1 0
18 2 1 0
18 1 1 0
19 1 1 0
2 20 1 6
3 21 1 1
22 4 1 0
23 5 1 0
24 5 1 0
25 7 1 0
26 8 1 0
27 8 1 0
28 8 1 0
29 9 1 0
30 9 1 0
31 10 1 0
32 10 1 0
33 11 1 0
34 11 1 0
35 12 1 0
36 12 1 0
37 13 1 0
38 13 1 0
39 14 1 0
40 14 1 0
16 41 1 6
42 17 1 0
43 17 1 0
18 44 1 1
M END
> <ligand_id> (721)
6LS_5L4T_A_301
> <dft_energy> (721)
-557069.2254303489
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
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3.2663 -1.5447 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5789 -2.6136 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1084 -3.9831 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5294 -0.3911 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5782 1.8344 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9684 3.1623 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5619 3.8528 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
14 5 1 0
15 7 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 1 0
20 19 1 0
21 18 2 0
22 21 1 0
23 22 2 0
23 16 1 0
24 22 1 0
25 24 1 0
26 1 1 0
27 1 1 0
28 10 1 0
29 11 1 0
30 12 1 0
31 13 1 0
32 15 1 0
33 15 1 0
34 17 1 0
35 20 1 0
36 20 1 0
37 20 1 0
38 21 1 0
39 23 1 0
40 25 1 0
41 25 1 0
42 25 1 0
M END
> <ligand_id> (722)
6LV_4CWN_A_1224
> <dft_energy> (722)
-703530.1132343004
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
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-1.2446 -0.5835 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1212 2.0663 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7293 -1.3267 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 1 1 0
5 3 1 0
7 5 1 0
7 1 1 0
8 6 1 0
8 3 2 0
9 2 1 0
10 7 1 0
11 10 1 0
1 12 1 1
2 13 1 6
14 4 1 0
15 6 1 0
7 16 1 6
17 9 1 0
18 10 1 0
19 10 1 0
20 11 1 0
M END
> <ligand_id> (723)
6LW_5JOY_A_602
> <dft_energy> (723)
-393555.16903536813
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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28 8 1 0
9 29 1 6
30 11 1 0
31 15 1 0
32 17 1 0
33 20 1 0
34 20 1 0
35 20 1 0
M END
> <ligand_id> (724)
6MD_4RDN_A_601
> <dft_energy> (724)
-629739.6478041813
$$$$
RDKit 3D
51 55 0 0 0 0 0 0 0 0999 V2000
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6 2 1 0
6 1 1 0
8 7 2 0
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12 3 1 0
12 2 1 0
13 11 2 0
14 11 1 0
14 9 2 0
15 5 1 0
15 4 1 0
16 14 1 0
17 16 2 0
17 7 1 0
18 3 1 0
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20 10 1 0
21 11 1 0
21 10 1 0
22 7 1 0
22 5 1 0
23 17 1 0
23 5 2 0
24 18 1 0
24 2 1 0
25 24 1 0
26 25 1 0
27 26 1 0
28 26 1 0
29 26 1 0
29 18 1 0
30 1 1 0
31 1 1 0
32 1 1 0
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35 4 1 0
36 4 1 0
37 8 1 0
38 15 1 0
39 16 1 0
18 40 1 6
41 20 1 0
42 20 1 0
43 21 1 0
44 22 1 0
24 45 1 1
46 27 1 0
47 27 1 0
48 27 1 0
49 28 1 0
50 28 1 0
51 28 1 0
M END
> <ligand_id> (725)
6MQ_5JSV_A_406
> <dft_energy> (725)
-881539.9365451214
$$$$
RDKit 3D
61 66 0 0 0 0 0 0 0 0999 V2000
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17 16 1 0
18 17 2 0
18 13 1 0
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20 19 1 0
21 20 2 0
21 14 1 0
21 1 1 0
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22 9 2 0
23 18 1 0
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26 2 1 0
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30 8 1 0
31 30 1 0
32 31 2 0
33 11 2 0
33 32 1 0
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45 4 1 0
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53 19 1 0
54 22 1 0
55 25 1 0
56 25 1 0
57 26 1 0
58 31 1 0
59 35 1 0
60 36 1 0
61 37 1 0
M END
> <ligand_id> (726)
6MV_5JRS_A_4000
> <dft_energy> (726)
-1068558.5324780913
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
3.8028 0.2896 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4112 2.9325 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 1 1 0
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7 28 1 6
8 29 1 1
30 9 1 0
11 31 1 6
12 32 1 1
33 13 1 0
14 34 1 6
35 15 1 0
36 17 1 0
37 18 1 0
38 20 1 0
39 21 1 0
40 22 1 0
M END
> <ligand_id> (727)
6MY_5JTT_A_902
> <dft_energy> (727)
-670676.9391379879
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
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3.8762 -1.6027 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6575 2.2274 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1175 1.6497 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8562 1.9776 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 8 1 0
11 5 2 0
12 9 1 0
12 6 2 0
16 14 1 0
17 15 1 0
18 15 1 0
18 14 1 0
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19 13 1 0
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24 18 1 0
25 18 1 0
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26 12 1 0
26 11 1 0
27 1 1 0
28 2 1 0
29 3 1 0
30 4 1 0
31 5 1 0
32 6 1 0
33 7 1 0
34 14 1 0
35 14 1 0
36 15 1 0
37 15 1 0
38 16 1 0
39 16 1 0
40 17 1 0
41 17 1 0
42 20 1 0
M END
> <ligand_id> (728)
6N0_5AKE_A_1553
> <dft_energy> (728)
-1022554.1019987763
$$$$
RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
-3.8744 -0.0007 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 10 1 0
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19 11 1 0
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21 12 1 0
22 12 1 0
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M END
> <ligand_id> (729)
6N4_5AKJ_A_1555
> <dft_energy> (729)
-585046.4831550337
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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0.2190 0.7748 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4067 0.9822 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1518 -2.7028 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4590 -0.8612 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 -0.4700 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4271 1.2076 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6456 2.1954 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5330 2.5616 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3824 1.6332 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7448 1.6582 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7828 -0.2316 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 -0.1538 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1972 -3.0353 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 -3.5779 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3164 -1.2676 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3322 -1.3468 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0
4 1 1 0
5 2 2 0
6 2 1 0
7 3 1 0
8 4 2 0
9 5 1 0
10 6 2 0
11 8 1 0
11 7 2 0
12 10 1 0
12 9 2 0
15 14 1 0
16 14 2 0
17 15 2 0
19 18 1 0
20 18 1 0
20 12 1 0
20 11 1 0
21 17 1 0
21 16 1 0
21 13 1 0
22 19 1 0
22 13 1 0
23 13 2 0
24 1 1 0
25 2 1 0
26 3 1 0
27 4 1 0
28 5 1 0
29 6 1 0
30 7 1 0
31 8 1 0
32 9 1 0
33 10 1 0
34 14 1 0
35 15 1 0
36 16 1 0
37 17 1 0
38 18 1 0
39 18 1 0
40 19 1 0
41 19 1 0
42 20 1 0
43 22 1 0
M END
> <ligand_id> (730)
6N8_5AKL_A_1551
> <dft_energy> (730)
-602151.6239075529
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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0.9463 -3.4659 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4267 1.0265 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2774 2.6399 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6855 3.1470 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2918 1.3971 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5059 -0.8756 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6534 -2.4825 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2588 -2.9903 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 7 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 12 1 0
14 8 1 0
15 14 1 0
16 11 1 0
16 3 2 0
17 16 1 0
18 17 1 0
19 18 2 0
19 3 1 0
19 1 1 0
20 2 2 0
20 1 1 0
21 2 1 0
22 21 2 0
23 22 1 0
24 4 1 0
24 23 2 0
25 4 2 0
26 25 1 0
26 1 2 0
27 5 1 0
28 6 1 0
29 6 1 0
7 30 1 1
8 31 1 6
32 9 1 0
11 33 1 1
12 34 1 6
35 13 1 0
14 36 1 1
37 15 1 0
38 17 1 0
39 18 1 0
40 20 1 0
41 21 1 0
42 22 1 0
43 23 1 0
44 24 1 0
45 25 1 0
46 26 1 0
M END
> <ligand_id> (731)
6NE_5JTU_A_902
> <dft_energy> (731)
-767157.6206897956
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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6.1799 -1.1361 -0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
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-3.4686 -3.1497 1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1596 -2.7445 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
> <ligand_id> (732)
6NL_5JVD_B_501
> <dft_energy> (732)
-744826.1200900966
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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1.4958 -1.1307 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8243 1.3781 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0121 -3.0924 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5519 2.9087 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 4 2 0
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10 2 1 0
11 5 2 0
11 4 1 0
12 11 1 0
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13 6 1 0
13 3 2 0
14 12 2 0
14 10 1 0
15 13 1 0
16 8 2 0
16 7 1 0
17 14 1 0
18 17 1 0
18 9 2 0
19 15 1 0
20 15 1 0
21 15 1 0
22 1 1 0
23 2 1 0
24 3 1 0
25 4 1 0
26 5 1 0
27 6 1 0
28 7 1 0
29 8 1 0
30 9 1 0
31 17 1 0
M END
> <ligand_id> (733)
6NM_5AKH_A_1552
> <dft_energy> (733)
-653940.0988035083
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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3.4902 -1.6177 0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2115 -0.8958 -0.4706 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9455 -2.1911 -0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9847 0.7078 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3390 1.3105 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3124 0.6380 0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9530 1.1923 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 0.2019 0.5616 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.3527 2.3554 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 1.2642 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1066 -0.3080 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9126 2.1541 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8328 -0.2465 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 2.8325 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 9 2 0
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13 7 1 0
14 13 1 0
14 2 1 0
15 2 1 0
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16 1 1 0
17 14 1 0
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18 3 1 0
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20 1 1 0
21 5 1 0
6 22 1 6
7 23 1 6
24 8 1 0
25 10 1 0
26 10 1 0
27 11 1 0
28 12 1 0
13 29 1 1
30 17 1 0
31 19 1 0
32 19 1 0
M END
> <ligand_id> (734)
6OS_5JXW_D_501
> <dft_energy> (734)
-581746.868308075
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
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0.8758 2.1448 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8613 0.6812 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 -1.6503 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7275 -0.9933 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8726 3.9378 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0979 -0.9435 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5556 1.5054 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6179 -2.6811 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 -2.8927 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3531 -0.1049 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9669 -1.5871 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9652 -1.5928 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0
6 4 2 0
8 1 2 0
9 8 1 0
9 3 1 0
9 2 1 0
10 8 1 0
10 4 1 0
11 10 2 0
12 2 2 0
12 1 1 0
13 7 2 0
13 2 1 0
14 7 1 0
14 3 2 0
15 11 1 0
15 6 1 0
16 7 1 0
17 3 1 0
18 4 1 0
19 5 1 0
20 5 1 0
21 5 1 0
22 6 1 0
23 13 1 0
24 14 1 0
25 15 1 0
26 16 1 0
27 16 1 0
28 16 1 0
M END
> <ligand_id> (735)
6OW_5K01_A_301
> <dft_energy> (735)
-429202.9591566795
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
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6.1072 0.7647 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8294 0.2002 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3328 1.1115 0.6105 S 0 0 0 0 0 0 0 0 0 0 0 0
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0.5389 1.8430 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3949 -3.3503 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0479 -2.6051 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3416 1.6898 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0392 0.9893 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9022 0.0431 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7810 0.8055 -2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5073 2.3026 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5796 3.1868 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2761 2.9290 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0046 2.1913 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9250 0.6769 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5789 -1.3073 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0
4 3 1 0
5 4 2 0
6 5 1 0
8 2 2 0
10 9 1 0
11 9 2 0
15 14 1 0
15 13 1 0
15 2 1 0
15 1 1 0
16 6 2 0
16 1 1 0
17 7 1 0
17 2 1 0
18 11 1 0
18 8 1 0
18 7 2 0
19 9 1 0
20 19 2 0
20 12 1 0
21 20 1 0
21 11 1 0
22 3 1 0
23 4 1 0
24 5 1 0
25 6 1 0
26 8 1 0
27 10 1 0
28 10 1 0
29 10 1 0
30 12 1 0
31 12 1 0
32 12 1 0
33 13 1 0
34 13 1 0
35 13 1 0
36 14 1 0
37 14 1 0
38 14 1 0
39 16 1 0
40 17 1 0
M END
> <ligand_id> (736)
6OZ_5K0C_B_302
> <dft_energy> (736)
-767028.8407828932
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
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3.6202 2.8474 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.6613 0.1654 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1160 -1.3336 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0656 -1.1920 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8551 1.1069 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 2 0
5 4 1 0
6 5 1 0
7 4 1 0
8 7 1 0
9 2 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
16 2 1 0
16 1 1 0
17 5 2 0
18 3 1 0
18 17 1 0
19 18 1 0
20 7 2 0
21 20 1 0
22 21 1 0
22 8 2 0
22 2 1 0
23 15 1 0
23 12 1 0
24 1 1 0
25 1 1 0
26 3 1 0
27 6 1 0
28 6 1 0
29 6 1 0
30 8 1 0
31 10 1 0
32 11 1 0
33 13 1 0
34 14 1 0
35 15 1 0
36 15 1 0
37 15 1 0
38 16 1 0
39 16 1 0
40 19 1 0
41 19 1 0
42 19 1 0
43 21 1 0
M END
> <ligand_id> (737)
6P0_5K0N_B_303
> <dft_energy> (737)
-623002.8346379313
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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3.9640 1.1774 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9470 -0.1623 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 2 0
7 6 1 0
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13 12 1 0
15 1 1 0
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16 4 1 0
16 2 2 0
17 2 1 0
17 1 2 0
18 2 1 0
19 6 1 0
19 5 1 0
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21 9 1 0
21 7 1 0
22 11 1 0
22 14 1 0
23 3 1 0
24 3 1 0
25 3 1 0
7 26 1 1
27 8 1 0
28 8 1 0
29 8 1 0
30 9 1 0
31 10 1 0
32 12 1 0
33 13 1 0
34 14 1 0
35 14 1 0
36 14 1 0
37 18 1 0
38 18 1 0
39 18 1 0
40 19 1 0
41 20 1 0
M END
> <ligand_id> (738)
6P1_5K0F_A_302
> <dft_energy> (738)
-814255.703722724
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
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3.1859 0.4095 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 10 2 0
12 11 1 0
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13 8 1 0
15 2 1 0
15 1 1 0
16 3 1 0
17 4 1 0
18 17 2 0
18 16 1 0
19 18 1 0
20 6 2 0
21 20 1 0
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22 2 1 0
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24 1 1 0
25 1 1 0
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27 5 1 0
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29 7 1 0
30 9 1 0
31 10 1 0
32 12 1 0
33 13 1 0
34 14 1 0
35 14 1 0
36 14 1 0
37 15 1 0
38 15 1 0
39 19 1 0
40 19 1 0
41 19 1 0
42 21 1 0
M END
> <ligand_id> (739)
6P2_5K0J_B_303
> <dft_energy> (739)
-838166.2438348376
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
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3.8262 -2.7538 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4265 -3.3867 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 14 1 0
23 14 1 0
24 14 1 0
25 15 1 0
26 15 1 0
27 15 1 0
28 16 1 0
M END
> <ligand_id> (740)
6P4_5K03_A_301
> <dft_energy> (740)
-429203.14316241734
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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28 15 1 0
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30 17 1 0
31 18 1 0
M END
> <ligand_id> (741)
6P5_5K05_B_301
> <dft_energy> (741)
-692971.5014309764
$$$$
RDKit 3D
42 43 0 0 0 0 0 0 0 0999 V2000
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-3.6745 1.6711 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
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37 13 1 0
38 13 1 0
39 14 1 0
40 14 1 0
41 15 1 0
42 15 1 0
M END
> <ligand_id> (742)
6PN_4BNH_E_1258
> <dft_energy> (742)
-533510.0611752075
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
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5 4 1 0
8 7 1 0
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11 10 1 0
12 11 2 0
13 12 1 0
14 9 1 0
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15 3 1 0
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19 7 2 0
20 8 1 0
21 1 1 0
22 1 1 0
23 1 1 0
24 5 1 0
25 5 1 0
26 5 1 0
8 27 1 6
28 10 1 0
29 11 1 0
30 12 1 0
31 13 1 0
32 14 1 0
33 18 1 0
34 19 1 0
35 20 1 0
36 20 1 0
37 20 1 0
M END
> <ligand_id> (743)
6PS_5K0B_F_301
> <dft_energy> (743)
-742343.7195576897
$$$$
RDKit 3D
57 57 0 0 0 0 0 0 0 0999 V2000
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18 1 1 0
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21 2 1 0
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25 7 1 0
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31 1 1 0
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8 42 1 1
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12 44 1 6
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46 14 1 0
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55 22 1 0
56 23 1 0
57 25 1 0
M CHG 2 20 1 30 -1
M END
> <ligand_id> (744)
6PY_5JYY_A_513
> <dft_energy> (744)
-990097.4717556849
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
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5 2 1 0
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10 5 2 0
11 8 1 0
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13 11 1 0
14 7 1 0
15 7 2 0
15 4 1 0
16 14 2 0
16 9 1 0
17 12 1 0
18 9 1 0
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20 18 1 0
23 19 1 0
23 12 1 0
24 22 2 0
24 21 2 0
24 20 1 0
24 10 1 0
25 1 1 0
26 2 1 0
27 3 1 0
28 4 1 0
29 5 1 0
30 6 1 0
31 13 1 0
32 13 1 0
33 13 1 0
34 14 1 0
35 15 1 0
36 16 1 0
37 17 1 0
38 17 1 0
39 17 1 0
40 18 1 0
41 18 1 0
42 20 1 0
M END
> <ligand_id> (745)
6Q0_5L7E_A_1106
> <dft_energy> (745)
-897877.3879844325
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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4 3 2 0
5 3 1 0
7 6 1 0
10 5 2 0
11 10 1 0
12 11 2 0
12 4 1 0
13 7 2 0
14 6 2 0
15 14 1 0
15 9 1 0
16 9 1 0
16 7 1 0
17 14 1 0
17 2 2 0
18 2 1 0
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19 6 1 0
20 19 1 0
20 1 1 0
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21 1 1 0
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26 1 2 0
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33 12 1 0
34 15 1 0
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37 18 1 0
38 20 1 0
39 21 1 0
40 23 1 0
41 23 1 0
42 23 1 0
43 24 1 0
44 25 1 0
45 26 1 0
M END
> <ligand_id> (746)
6Q2_5K32_B_1003
> <dft_energy> (746)
-707334.9102732793
$$$$
RDKit 3D
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M END
> <ligand_id> (747)
6Q8_5K4Z_A_402
> <dft_energy> (747)
-1111598.4971949456
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (748)
6Q9_5K4X_A_401
> <dft_energy> (748)
-808325.6988700235
$$$$
RDKit 3D
53 56 0 0 0 0 0 0 0 0999 V2000
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51 30 1 0
52 31 1 0
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M END
> <ligand_id> (749)
6QE_5L7G_A_1102
> <dft_energy> (749)
-1167687.6876538794
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (750)
6QT_5K6A_B_302
> <dft_energy> (750)
-552416.5661200297
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (751)
6RR_5L8T_A_2001
> <dft_energy> (751)
-682400.9098146189
$$$$
RDKit 3D
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2.3048 -1.1684 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3642 -0.1392 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3843 1.6297 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9042 0.7430 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8469 3.0542 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5053 1.3870 -3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7118 -0.6517 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0623 -0.0993 1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6689 0.2897 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4094 -0.2166 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5073 -2.8332 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
4 2 1 0
5 1 1 0
6 2 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 11 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 10 1 0
17 8 1 0
18 17 2 0
18 3 1 0
19 6 1 0
19 1 1 0
20 5 1 0
20 3 1 0
21 17 1 0
21 4 2 0
22 1 1 0
23 1 1 0
24 4 1 0
25 5 1 0
26 5 1 0
27 7 1 0
28 7 1 0
29 7 1 0
8 30 1 6
31 9 1 0
32 12 1 0
33 12 1 0
34 12 1 0
35 14 1 0
36 15 1 0
37 16 1 0
38 18 1 0
39 19 1 0
40 19 1 0
41 21 1 0
M END
> <ligand_id> (752)
6RS_5L8U_A_2001
> <dft_energy> (752)
-577573.0553087316
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
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-0.6894 1.7146 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8837 -0.8911 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5826 -3.9194 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2490 -1.7455 -2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6231 -0.3806 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8828 0.2804 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6300 -2.8053 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0217 1.4815 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8508 -0.0809 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 2.0633 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 3.7236 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 4.3849 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5137 -2.2573 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0
7 6 1 0
8 7 1 0
9 8 2 0
10 9 1 0
10 5 2 0
11 10 1 0
11 3 1 0
12 11 1 0
13 12 1 0
14 13 1 0
14 1 1 0
15 1 1 0
16 15 1 0
16 2 1 0
17 1 2 0
18 13 2 0
19 15 1 0
19 12 2 0
20 19 1 0
21 20 1 0
21 3 2 0
22 21 1 0
23 22 1 0
23 4 1 0
24 4 2 0
25 7 2 0
25 5 1 0
26 2 1 0
27 2 1 0
28 2 1 0
29 5 1 0
30 6 1 0
31 6 1 0
32 6 1 0
33 8 1 0
34 9 1 0
11 35 1 1
36 14 1 0
37 16 1 0
38 16 1 0
39 20 1 0
40 22 1 0
41 22 1 0
42 25 1 0
M END
> <ligand_id> (753)
6RX_5KDH_A_201
> <dft_energy> (753)
-729282.5763743132
$$$$
RDKit 3D
31 31 0 0 0 0 0 0 0 0999 V2000
3.5732 0.5686 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8357 -1.0125 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7676 2.0071 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1657 -1.2743 -0.6610 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2909 -0.6716 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8701 -1.8291 0.1788 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4829 -0.7699 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9619 0.7622 0.2200 S 0 0 0 0 0 6 0 0 0 0 0 0
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1.4890 0.7204 -2.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0736 0.8957 -0.4636 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9950 -0.3900 1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4677 1.1001 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7743 -0.4444 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3907 -1.1268 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 1.0629 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1181 1.5266 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5449 -0.1141 -2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 -0.6465 2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0
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12 6 2 0
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14 12 1 0
14 1 2 0
15 2 2 0
15 1 1 0
16 1 1 0
17 2 1 0
18 3 1 0
19 3 1 0
20 3 1 0
21 4 1 0
22 4 1 0
23 4 1 0
24 5 1 0
7 25 1 1
26 8 1 0
27 8 1 0
28 13 1 0
29 13 1 0
30 13 1 0
31 15 1 0
M END
> <ligand_id> (754)
6RZ_5L96_A_2001
> <dft_energy> (754)
-658470.8753606393
$$$$
RDKit 3D
24 26 0 0 0 0 0 0 0 0999 V2000
-4.1505 0.7428 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1889 -0.6545 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0346 -1.4107 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 0.0132 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6924 0.0091 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 1.2252 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 1.2140 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4143 -0.0131 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4563 -1.1603 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7749 -1.1703 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5260 -1.1249 -0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8334 -0.7204 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4789 1.1034 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7817 0.6959 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9603 1.4367 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0833 1.2871 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1470 -1.1526 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0654 -2.4902 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8144 2.1422 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 2.1341 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 -0.0783 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9977 -2.1417 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1980 -2.0752 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9285 2.5142 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 5 1 0
10 9 2 0
10 8 1 0
11 4 1 0
12 11 1 0
12 3 2 0
13 4 2 0
14 13 1 0
14 12 1 0
15 14 2 0
15 1 1 0
16 1 1 0
17 2 1 0
18 3 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 11 1 0
24 15 1 0
M END
> <ligand_id> (755)
6SL_5KGD_A_420
> <dft_energy> (755)
-393704.6997525587
$$$$
RDKit 3D
47 51 0 0 0 0 0 0 0 0999 V2000
-2.0728 -1.1078 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7938 -1.6710 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3425 -0.9898 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5594 -1.3847 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7957 -0.8777 0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.4564 1.6308 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6505 2.2943 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4873 3.0092 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9270 2.5868 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8666 1.7908 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8231 1.3707 -0.8962 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4864 -2.0326 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1337 -0.8792 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4807 0.4291 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 2.7888 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1939 2.7335 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3576 4.0898 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3371 1.9317 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6074 3.4311 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 2 1 0
8 4 1 0
9 8 1 0
10 9 1 0
10 5 1 0
11 1 2 0
12 1 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 12 1 0
18 15 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 18 1 0
24 22 1 0
25 24 1 0
26 25 1 0
26 21 1 0
27 26 2 0
28 3 1 0
29 6 1 0
30 7 1 0
31 9 1 0
32 9 1 0
33 13 1 0
34 13 1 0
35 14 1 0
36 14 1 0
37 16 1 0
38 16 1 0
39 17 1 0
40 17 1 0
41 19 1 0
42 20 1 0
43 23 1 0
44 24 1 0
45 24 1 0
46 25 1 0
47 25 1 0
M END
> <ligand_id> (756)
6SR_5KGS_A_502
> <dft_energy> (756)
-767771.6227568845
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
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-0.5741 2.1754 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0074 -0.0471 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7892 -1.0118 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 0.3378 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2081 0.6605 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5300 -1.7119 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5699 -0.9942 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6887 -0.9384 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 1 2 0
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9 7 1 0
9 4 1 0
10 2 1 0
11 10 2 0
11 5 1 0
12 11 1 0
13 12 2 0
14 12 1 0
15 14 1 0
16 2 1 0
17 3 1 0
18 5 1 0
19 6 1 0
20 6 1 0
21 6 1 0
22 9 1 0
23 10 1 0
24 15 1 0
25 15 1 0
26 15 1 0
M END
> <ligand_id> (757)
6SU_5KH6_A_513
> <dft_energy> (757)
-692752.4877592461
$$$$
RDKit 3D
58 61 0 0 0 0 0 0 0 0999 V2000
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1.5643 -1.3916 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0259 0.9779 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9726 -1.4397 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7018 -3.7857 -1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2748 -2.7360 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6009 -3.3765 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6890 2.6542 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3556 -3.3362 -2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0532 -4.1711 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 0.3468 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5384 -0.5325 2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6444 -0.4020 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2811 -0.2356 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3777 3.1920 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5585 2.2670 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4464 3.5535 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 2.9559 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4603 1.1366 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5870 0.7036 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0
12 11 1 0
12 1 1 0
13 12 1 0
14 12 1 0
14 2 1 0
15 2 2 0
16 4 1 0
16 2 1 0
17 16 1 0
17 3 1 0
18 5 1 0
18 3 1 0
19 18 1 0
19 4 1 0
20 18 1 0
20 5 1 0
21 5 1 0
22 21 1 0
23 22 1 0
24 23 2 0
25 23 1 0
25 10 1 0
25 6 1 0
26 8 1 0
26 7 2 0
27 8 2 0
27 9 1 0
28 10 1 0
28 9 2 0
28 7 1 0
29 1 1 0
30 1 1 0
31 1 1 0
32 3 1 0
33 3 1 0
34 4 1 0
35 4 1 0
5 36 1 6
37 6 1 0
38 6 1 0
39 8 1 0
40 9 1 0
41 10 1 0
42 10 1 0
43 11 1 0
44 11 1 0
45 11 1 0
46 13 1 0
47 13 1 0
48 13 1 0
49 17 1 0
50 17 1 0
51 19 1 0
52 19 1 0
53 20 1 0
54 20 1 0
55 21 1 0
56 21 1 0
57 22 1 0
58 26 1 0
M END
> <ligand_id> (758)
6TA_5KIT_B_501
> <dft_energy> (758)
-793102.2440720194
$$$$
RDKit 3D
41 45 0 0 0 0 0 0 0 0999 V2000
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-6.0791 -0.7569 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0840 -0.6436 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 3 1 0
7 6 2 0
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8 5 2 0
9 8 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 13 1 0
15 10 1 0
16 15 1 0
17 16 2 0
17 14 1 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
25 20 1 0
26 25 1 0
26 18 1 0
27 1 1 0
28 1 1 0
29 1 1 0
30 4 1 0
31 5 1 0
32 6 1 0
33 7 1 0
34 9 1 0
35 9 1 0
36 19 1 0
37 21 1 0
38 22 1 0
39 23 1 0
40 24 1 0
41 26 1 0
M END
> <ligand_id> (759)
6TD_5YA5_A_1401
> <dft_energy> (759)
-929341.0336472138
$$$$
RDKit 3D
52 55 0 0 0 0 0 0 0 0999 V2000
-4.0337 -1.7554 2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7074 1.4550 3.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5715 0.2877 2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3680 0.2923 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3325 0.5787 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5143 -2.2939 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4851 -1.8248 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 2 1 0
8 7 1 0
9 8 1 0
10 6 1 0
11 4 1 6
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 11 1 0
16 14 1 0
17 13 1 0
18 11 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 18 1 0
24 22 1 0
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26 25 1 0
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28 27 1 0
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29 24 1 0
30 1 1 0
31 1 1 0
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38 10 1 0
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40 10 1 0
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42 16 1 0
43 17 1 0
44 17 1 0
45 17 1 0
46 19 1 0
47 20 1 0
48 21 1 0
49 23 1 0
50 25 1 0
51 27 1 0
52 29 1 0
M END
> <ligand_id> (760)
6TG_4B1D_A_1505
> <dft_energy> (760)
-778200.9835146578
$$$$
RDKit 3D
49 51 0 0 0 0 0 0 0 0999 V2000
1.1090 -1.7417 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 0.4297 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6155 2.6473 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1156 3.1306 1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1359 2.8998 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6887 0.4682 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7286 -3.3332 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9542 0.1628 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
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18 1 1 0
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19 2 1 0
20 3 1 0
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21 5 1 0
22 21 1 0
23 6 1 0
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24 7 1 0
25 14 2 0
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27 2 1 0
28 3 1 0
29 4 1 0
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32 5 1 0
33 7 1 0
34 7 1 0
35 8 1 0
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37 8 1 0
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40 13 1 0
41 15 1 0
42 15 1 0
43 20 1 0
44 20 1 0
45 20 1 0
46 22 1 0
47 23 1 0
48 24 1 0
49 24 1 0
M END
> <ligand_id> (761)
6TN_5GGZ_C_301
> <dft_energy> (761)
-755452.4094903052
$$$$
RDKit 3D
19 20 0 0 0 0 0 0 0 0999 V2000
1.8735 -1.8244 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9932 0.8113 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3388 0.5047 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
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17 9 1 0
18 10 1 0
19 11 1 0
M END
> <ligand_id> (762)
6TZ_5ALV_A_1551
> <dft_energy> (762)
-349451.3079283838
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
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2.0837 2.5167 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 3.1567 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
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33 18 1 0
34 18 1 0
35 18 1 0
M END
> <ligand_id> (763)
6U5_5LD8_A_502
> <dft_energy> (763)
-741081.7688716641
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
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1.9685 0.0012 1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 -1.2715 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3557 -1.8620 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 -1.8547 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0868 -2.0219 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7615 2.7554 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3586 -0.6065 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0771 -2.5217 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6770 -3.1540 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2877 -3.4527 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 1 0
6 1 2 0
7 5 2 0
9 8 2 0
10 9 2 0
11 9 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 9 1 0
15 2 1 0
16 7 1 0
16 2 2 0
17 7 1 0
17 1 1 0
18 17 1 0
19 3 1 0
20 4 1 0
21 6 1 0
22 11 1 0
23 11 1 0
24 12 1 0
25 12 1 0
26 13 1 0
27 13 1 0
28 14 1 0
29 14 1 0
30 14 1 0
31 15 1 0
32 16 1 0
33 18 1 0
34 18 1 0
35 18 1 0
M END
> <ligand_id> (764)
6U5_5W2Q_A_501
> <dft_energy> (764)
-741084.4568862659
$$$$
RDKit 3D
42 42 0 0 0 0 0 0 0 0999 V2000
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1.4788 -1.0820 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 0.5482 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2065 -1.1982 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 4 1 0
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7 6 1 0
8 7 1 0
9 8 1 0
11 10 1 0
12 10 1 0
12 5 1 0
13 1 1 0
14 1 2 0
15 4 1 0
16 6 1 0
16 2 1 0
17 7 1 0
18 8 1 0
19 10 2 0
20 9 1 0
21 20 1 0
22 21 1 0
23 3 1 0
4 24 1 6
5 25 1 1
6 26 1 6
7 27 1 6
8 28 1 6
29 9 1 0
30 9 1 0
31 11 1 0
32 11 1 0
33 11 1 0
34 12 1 0
35 15 1 0
36 17 1 0
37 18 1 0
38 20 1 0
39 21 1 0
40 13 1 0
41 22 1 0
42 22 1 0
M END
> <ligand_id> (765)
6UD_5KKY_A_900
> <dft_energy> (765)
-738916.6678759959
$$$$
RDKit 3D
50 54 0 0 0 0 0 0 0 0999 V2000
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-3.7993 2.6992 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 2 0
6 3 1 0
9 8 1 0
11 9 1 0
12 8 1 0
13 12 2 0
14 13 1 0
15 7 2 0
16 7 1 0
16 2 1 0
17 1 1 0
18 3 1 0
18 2 1 0
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20 4 1 0
20 3 2 0
21 18 2 0
22 21 1 0
22 17 2 0
23 22 1 0
24 8 1 0
24 7 1 0
25 14 2 0
26 25 1 0
27 26 2 0
27 12 1 0
27 11 1 0
28 11 2 0
29 28 1 0
29 10 2 0
30 10 1 0
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31 1 1 0
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33 5 1 0
34 6 1 0
35 8 1 0
36 10 1 0
37 13 1 0
38 14 1 0
39 16 1 0
40 19 1 0
41 20 1 0
42 23 1 0
43 23 1 0
44 23 1 0
45 24 1 0
46 25 1 0
47 26 1 0
48 28 1 0
49 29 1 0
50 30 1 0
M END
> <ligand_id> (766)
6UE_5KMI_A_901
> <dft_energy> (766)
-790584.7141726672
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
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1.0560 2.7054 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3126 0.6972 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5906 -2.8965 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 6 1 0
9 8 2 0
10 7 1 0
12 5 2 0
13 6 1 0
13 5 1 0
14 10 2 0
14 9 1 0
15 8 1 0
15 7 2 0
16 5 1 0
17 16 1 0
17 4 1 0
17 2 1 0
18 1 1 0
19 4 2 0
20 19 1 0
20 3 2 0
20 2 1 0
21 18 2 0
21 3 1 0
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23 22 2 0
23 11 1 0
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25 24 1 0
25 22 1 0
26 1 1 0
27 3 1 0
28 6 1 0
29 6 1 0
30 8 1 0
31 9 1 0
32 10 1 0
33 11 1 0
34 13 1 0
35 14 1 0
36 16 1 0
37 16 1 0
38 18 1 0
39 19 1 0
40 21 1 0
41 23 1 0
42 24 1 0
M END
> <ligand_id> (767)
6UF_5KMJ_A_901
> <dft_energy> (767)
-885304.8888056625
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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6.9470 2.4609 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0255 0.9039 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8086 0.1405 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 13 1 0
14 10 2 0
15 11 1 0
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16 10 1 0
16 9 1 0
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18 17 2 0
18 1 1 0
19 18 1 0
20 9 2 0
20 2 1 0
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21 3 1 0
22 3 2 0
23 7 1 0
23 4 2 0
23 3 1 0
24 7 1 0
25 8 1 0
26 8 1 0
27 8 1 0
28 5 2 0
28 4 1 0
29 1 1 0
30 2 1 0
31 4 1 0
32 6 1 0
33 10 1 0
34 11 1 0
35 14 1 0
36 15 1 0
37 19 1 0
38 19 1 0
39 19 1 0
40 21 1 0
41 28 1 0
M END
> <ligand_id> (768)
6UG_5KMK_A_901
> <dft_energy> (768)
-912976.186597094
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
2.3504 0.9887 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0070 -1.0066 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8559 3.1196 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3784 2.1582 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9570 -0.4778 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 1 1 0
8 7 1 0
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12 11 1 0
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14 11 1 0
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15 8 1 0
16 15 2 0
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17 10 2 0
17 9 1 0
18 7 1 0
18 6 1 0
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20 5 1 0
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22 21 1 0
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29 4 1 0
30 7 1 0
31 7 1 0
32 9 1 0
33 10 1 0
34 16 1 0
35 17 1 0
36 18 1 0
37 20 1 0
38 22 1 0
39 22 1 0
40 22 1 0
41 25 1 0
42 26 1 0
43 27 1 0
M END
> <ligand_id> (769)
6UH_5KML_A_901
> <dft_energy> (769)
-846394.0556426431
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
6.2226 1.8932 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5254 1.1500 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4226 3.4566 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9378 2.4694 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2093 0.0941 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 3 1 0
6 5 2 0
7 6 1 0
8 7 1 0
9 7 2 0
9 4 1 0
10 9 1 0
11 10 2 0
12 11 1 0
12 8 2 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 2 0
17 16 1 0
17 13 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 18 1 0
24 1 1 0
25 1 1 0
26 1 1 0
27 4 1 0
28 5 1 0
29 6 1 0
30 8 1 0
31 10 1 0
32 11 1 0
33 14 1 0
34 15 1 0
35 19 1 0
36 20 1 0
37 22 1 0
38 23 1 0
M END
> <ligand_id> (770)
6UI_4USF_B_700
> <dft_energy> (770)
-610708.1627274933
$$$$
RDKit 3D
45 47 0 0 0 0 0 0 0 0999 V2000
4.1474 -1.1080 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5719 1.7080 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1488 2.7627 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9526 -1.5329 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0136 2.9829 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 4 1 0
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12 9 1 0
13 9 1 0
14 9 1 0
15 5 1 0
15 4 2 0
16 4 1 0
17 16 1 0
17 3 1 0
18 3 2 0
19 3 1 0
20 19 1 0
20 1 2 0
21 20 1 0
22 21 2 0
22 2 1 0
23 2 1 0
24 2 2 0
24 1 1 0
25 21 1 0
25 10 2 0
26 25 1 0
26 11 2 0
27 11 1 0
28 27 2 0
28 10 1 0
29 1 1 0
30 5 1 0
31 6 1 0
32 7 1 0
33 10 1 0
34 11 1 0
35 15 1 0
36 16 1 0
37 16 1 0
38 17 1 0
39 19 1 0
40 23 1 0
41 23 1 0
42 23 1 0
43 26 1 0
44 27 1 0
45 28 1 0
M END
> <ligand_id> (771)
6UK_5KMN_A_901
> <dft_energy> (771)
-857880.0749293491
$$$$
RDKit 3D
51 55 0 0 0 0 0 0 0 0999 V2000
1.7067 2.3752 0.5690 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 1.1314 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 0.0502 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8759 -1.2098 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3476 0.1465 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4520 -3.1091 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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6 5 1 0
7 6 1 0
8 6 1 0
9 6 1 0
9 2 1 0
10 3 1 0
10 11 1 1
12 10 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 10 1 0
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20 19 1 0
21 20 1 0
22 21 1 0
22 20 1 0
23 19 1 0
24 23 1 0
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25 18 1 0
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26 4 1 0
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30 7 1 0
31 7 1 0
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35 9 1 0
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37 11 1 0
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39 11 1 0
40 13 1 0
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42 15 1 0
43 16 1 0
44 17 1 0
45 20 1 0
46 21 1 0
47 21 1 0
48 22 1 0
49 22 1 0
50 23 1 0
51 26 1 0
M END
> <ligand_id> (772)
6VK_5KPK_A_500
> <dft_energy> (772)
-686240.1176122772
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
2.9841 -1.5194 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6727 -1.1715 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 0.7977 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
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6 3 1 0
7 4 1 0
8 2 1 0
9 5 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
14 9 2 0
15 11 1 0
16 15 1 0
17 16 1 0
17 12 1 0
12 18 1 1
19 17 1 0
20 3 1 0
21 1 1 0
22 6 1 0
23 7 1 0
24 10 1 0
25 10 1 0
11 26 1 6
27 13 1 0
28 13 1 0
29 14 1 0
30 15 1 0
31 15 1 0
32 16 1 0
33 16 1 0
17 34 1 1
35 18 1 0
36 18 1 0
37 18 1 0
38 19 1 0
M END
> <ligand_id> (773)
6WU_5KRM_A_601
> <dft_energy> (773)
-609519.2417366484
$$$$
RDKit 3D
55 59 0 0 0 0 0 0 0 0999 V2000
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0.6890 2.1078 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6641 1.2899 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4874 0.0882 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 2.6465 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9480 3.3323 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0534 2.6213 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0526 -0.7405 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4093 -2.1389 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3754 -1.2645 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 -1.5505 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6915 -3.2843 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5936 -1.1379 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7560 -1.3850 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3418 -0.0065 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7081 2.0092 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5460 3.3482 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0030 2.6255 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6453 0.6236 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
10 9 1 0
11 9 1 0
12 11 2 0
12 6 1 0
13 12 1 0
14 13 1 0
15 14 1 0
15 5 1 0
16 15 1 0
16 2 1 0
17 16 1 0
18 17 1 0
19 18 1 0
19 2 1 0
20 19 1 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 2 0
25 24 1 0
26 25 2 0
26 21 1 0
27 1 1 0
28 1 1 0
29 1 1 0
30 3 1 0
31 3 1 0
32 4 1 0
33 4 1 0
5 34 1 1
35 7 1 0
36 8 1 0
37 10 1 0
38 11 1 0
39 13 1 0
40 13 1 0
41 14 1 0
42 14 1 0
15 43 1 6
16 44 1 1
45 17 1 0
46 17 1 0
47 18 1 0
48 18 1 0
19 49 1 1
50 20 1 0
51 22 1 0
52 23 1 0
53 24 1 0
54 25 1 0
55 26 1 0
M END
> <ligand_id> (774)
6WV_5U2B_C_601
> <dft_energy> (774)
-666900.2277466209
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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2.7605 -2.5110 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5345 -1.0603 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3504 3.4001 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9895 1.6068 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4486 1.5608 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6982 -0.5246 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4726 -2.5657 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0284 -2.5196 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 2 0
6 4 1 0
7 3 1 0
8 7 1 0
9 8 2 0
9 1 1 0
10 9 1 0
11 10 1 0
12 11 2 0
12 8 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 14 1 0
20 1 1 0
21 1 1 0
22 2 1 0
23 2 1 0
24 6 1 0
25 6 1 0
26 6 1 0
27 7 1 0
28 7 1 0
29 10 1 0
30 13 1 0
31 15 1 0
32 16 1 0
33 17 1 0
34 18 1 0
35 19 1 0
M END
> <ligand_id> (775)
6XB_5KTU_A_1201
> <dft_energy> (775)
-525818.2480058866
$$$$
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
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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
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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
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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
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-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
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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
> <ligand_id> (776)
6XE_3ZBX_A_2345
> <dft_energy> (776)
-752445.5521177998
$$$$
RDKit 3D
56 60 0 0 0 0 0 0 0 0999 V2000
3.0912 0.4240 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9713 -0.2197 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0173 -2.9657 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5758 0.3830 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 -4.1468 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 2.8831 0.1647 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5149 3.2181 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 3.9515 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2769 3.4498 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 -0.6464 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9122 0.6634 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5711 3.3542 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8616 2.3016 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0443 3.8410 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 3.6976 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5268 5.0396 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 4.4455 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1868 2.8064 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5922 -2.4475 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3878 -2.7601 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0195 -1.1090 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6436 -0.8757 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0308 -1.9969 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0
5 3 1 0
7 6 1 0
8 7 1 0
9 6 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
16 13 1 0
17 16 1 0
18 16 2 0
21 4 1 0
22 20 1 0
22 2 1 0
22 1 2 0
23 15 1 0
24 2 2 0
25 24 1 0
25 6 1 0
25 1 1 0
26 10 1 0
26 2 1 0
27 17 2 0
28 27 1 0
28 19 1 0
28 18 1 0
29 21 1 0
29 20 1 0
29 3 1 0
30 9 1 0
30 8 1 0
31 3 2 0
32 4 1 0
33 4 1 0
34 5 1 0
35 5 1 0
36 5 1 0
6 37 1 1
38 7 1 0
39 7 1 0
40 8 1 0
41 8 1 0
42 9 1 0
43 9 1 0
44 11 1 0
45 12 1 0
46 14 1 0
47 17 1 0
48 18 1 0
49 19 1 0
50 19 1 0
51 19 1 0
52 20 1 0
53 20 1 0
54 21 1 0
55 21 1 0
56 26 1 0
M END
> <ligand_id> (777)
6XH_5KTX_A_1201
> <dft_energy> (777)
-899321.443638537
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
5.5922 -0.7765 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1501 -1.1889 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7332 -2.4095 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1829 -0.3660 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8222 1.9961 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 3.1521 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4079 -2.7946 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4960 2.6999 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4867 3.2764 1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6990 0.1868 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1630 -1.5128 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0323 -0.7000 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4653 -3.0689 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4290 3.4232 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0011 2.8761 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 4.0083 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9791 4.3393 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2805 4.9044 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1121 -3.7434 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1551 -0.1428 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5559 0.9485 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0476 -3.3648 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 2.0305 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5413 2.5225 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2439 2.9370 2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5342 3.4871 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
6 5 1 0
8 7 1 0
9 8 2 0
10 7 2 0
12 11 1 0
14 3 1 0
15 14 2 0
16 15 1 0
16 4 2 0
17 5 1 0
17 4 1 0
18 5 2 0
19 15 1 0
19 7 1 0
20 9 1 0
21 20 1 0
21 11 2 0
21 10 1 0
22 20 1 0
22 12 2 0
23 9 1 0
24 23 1 0
24 13 1 0
25 24 1 0
25 13 1 0
26 1 1 0
27 1 1 0
28 1 1 0
29 3 1 0
30 6 1 0
31 6 1 0
32 6 1 0
33 8 1 0
34 11 1 0
35 12 1 0
36 13 1 0
37 13 1 0
38 14 1 0
39 16 1 0
40 17 1 0
41 19 1 0
42 23 1 0
43 24 1 0
44 25 1 0
45 25 1 0
M END
> <ligand_id> (778)
6XT_5KWH_B_417
> <dft_energy> (778)
-691800.5340993052
$$$$
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
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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
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5.7844 -0.2230 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3423 1.0464 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
> <ligand_id> (779)
6ZM_5L0B_A_911
> <dft_energy> (779)
-623073.5129767795
$$$$
RDKit 3D
52 55 0 0 0 0 0 0 0 0999 V2000
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6.1995 -0.4939 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 -0.6823 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0513 1.3507 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0473 2.8104 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7151 2.6977 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0698 2.9563 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 1.4199 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7022 3.2477 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3440 3.5122 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3758 3.7363 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8618 2.2324 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8470 1.3016 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7826 2.2841 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3572 1.9841 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6328 -1.0011 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1126 -1.4655 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8694 -2.5782 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
5 4 1 0
6 5 2 0
7 4 1 0
8 7 2 0
8 2 1 0
10 9 2 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 1 0
16 11 1 0
17 10 1 0
18 17 1 0
19 18 1 0
19 1 1 0
20 1 2 0
21 2 1 0
21 1 1 0
22 19 2 0
22 3 1 0
23 22 1 0
24 4 2 0
24 3 1 0
25 5 1 0
26 6 1 0
27 6 1 0
27 7 1 0
28 8 1 0
29 12 1 0
30 12 1 0
31 13 1 0
32 13 1 0
33 14 1 0
34 14 1 0
35 15 1 0
36 15 1 0
37 16 1 0
38 16 1 0
39 17 1 0
40 17 1 0
41 18 1 0
42 18 1 0
43 23 1 0
44 23 1 0
45 23 1 0
46 24 1 0
47 25 1 0
48 25 1 0
49 25 1 0
50 26 1 0
51 26 1 0
52 26 1 0
M END
> <ligand_id> (780)
6ZY_5L2M_A_602
> <dft_energy> (780)
-759242.6293645395
$$$$
RDKit 3D
63 67 0 0 0 0 0 0 0 0999 V2000
3.4845 -1.6269 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1615 0.5519 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6110 2.3553 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6589 1.6472 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5181 2.4712 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1495 -2.2802 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8038 -3.9116 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6293 1.8060 -1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2705 -0.1666 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 2.3702 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4623 -0.8021 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2891 -3.2492 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7025 1.7264 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
10 8 2 0
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13 12 1 0
16 15 1 0
17 16 1 0
18 17 1 0
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19 7 1 0
19 1 1 0
20 1 2 0
21 2 1 0
21 1 1 0
22 21 2 0
22 4 1 0
23 3 1 0
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24 2 1 0
25 5 1 0
26 25 1 0
26 3 2 0
27 6 2 0
28 9 1 0
28 7 2 0
29 12 1 0
29 9 2 0
29 8 1 0
30 13 1 0
31 30 1 0
31 14 1 0
32 14 1 0
32 12 1 0
33 18 1 0
34 33 1 0
34 15 1 0
34 6 1 0
35 8 1 0
36 9 1 0
37 10 1 0
38 11 1 0
39 11 1 0
40 11 1 0
41 13 1 0
42 13 1 0
43 14 1 0
44 14 1 0
45 15 1 0
46 15 1 0
47 16 1 0
48 16 1 0
49 17 1 0
50 17 1 0
51 18 1 0
52 18 1 0
53 22 1 0
54 23 1 0
55 24 1 0
56 25 1 0
57 28 1 0
58 30 1 0
59 30 1 0
60 32 1 0
61 32 1 0
62 33 1 0
63 33 1 0
M END
> <ligand_id> (781)
70K_5LNY_A_301
> <dft_energy> (781)
-970039.7909703744
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
2.9390 -0.8587 2.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4655 1.1528 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7536 0.6108 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 2.9349 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9368 2.3119 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 4 1 0
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9 4 1 0
10 7 1 0
11 10 1 0
12 10 1 0
14 3 2 0
15 14 1 0
16 15 2 0
16 1 1 0
17 15 1 0
17 13 1 0
18 17 1 0
19 6 2 0
20 19 1 0
20 18 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 6 1 0
24 22 1 0
24 9 1 0
24 7 1 0
25 1 1 0
26 2 1 0
27 3 1 0
28 6 1 0
7 29 1 6
30 8 1 0
31 8 1 0
32 10 1 0
33 11 1 0
34 11 1 0
35 11 1 0
36 12 1 0
37 12 1 0
38 12 1 0
39 13 1 0
40 13 1 0
41 13 1 0
42 14 1 0
43 16 1 0
17 44 1 6
45 18 1 0
46 23 1 0
M END
> <ligand_id> (782)
70P_5SVF_A_502
> <dft_energy> (782)
-671074.3933305963
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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3.9661 0.1749 -0.0463 S 0 0 0 0 0 6 0 0 0 0 0 0
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1.6634 -1.1483 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8754 1.6347 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6578 0.7467 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4624 2.0842 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3259 -1.8292 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1443 -2.1553 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 3 1 0
6 5 2 0
7 6 1 0
8 7 2 0
8 4 1 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
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16 13 1 0
17 12 1 0
18 17 2 0
18 9 1 0
19 2 1 0
20 4 1 0
21 5 1 0
22 6 1 0
23 7 1 0
24 10 1 0
25 11 1 0
26 16 1 0
27 16 1 0
28 17 1 0
29 18 1 0
M END
> <ligand_id> (783)
72G_5SZ2_A_307
> <dft_energy> (783)
-741227.5781173133
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
0.2414 0.6243 -0.0057 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.6773 -1.1938 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8334 -2.3351 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -1.6421 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3131 -3.2099 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 1.2734 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
6 1 1 0
8 6 1 0
9 5 1 0
10 7 2 0
11 10 1 0
11 8 2 0
12 9 1 0
12 5 1 0
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13 2 2 0
13 1 1 0
14 7 1 0
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15 3 2 0
15 2 1 0
16 4 1 0
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18 4 1 0
19 5 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 9 1 0
24 10 1 0
25 11 1 0
26 12 1 0
27 12 1 0
28 14 1 0
M END
> <ligand_id> (784)
72N_5LQJ_A_302
> <dft_energy> (784)
-395181.4603794876
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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7.5079 3.1615 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 3 1 0
9 6 2 0
10 6 1 0
11 10 2 0
12 9 1 0
13 12 2 0
13 11 1 0
15 8 1 0
17 16 1 0
18 17 1 0
18 14 2 0
19 7 1 0
19 16 2 0
20 14 1 0
20 1 2 0
21 20 1 0
21 3 1 0
21 2 1 0
22 6 1 0
22 5 1 0
22 4 1 0
23 17 2 0
24 15 2 0
24 19 1 0
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25 14 1 0
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26 16 1 0
27 2 1 0
28 2 1 0
29 3 1 0
30 3 1 0
31 4 1 0
32 4 1 0
33 5 1 0
34 5 1 0
35 7 1 0
36 7 1 0
37 7 1 0
38 8 1 0
39 8 1 0
40 8 1 0
41 9 1 0
42 10 1 0
43 11 1 0
44 12 1 0
45 13 1 0
46 18 1 0
47 25 1 0
M END
> <ligand_id> (785)
731_5LR6_C_502
> <dft_energy> (785)
-931642.678832709
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
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12 7 1 0
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14 13 1 0
15 14 2 0
16 15 1 0
16 12 1 0
17 14 1 0
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20 19 2 0
21 20 1 0
22 17 1 0
22 21 2 0
23 1 1 0
2 24 1 1
3 25 1 6
26 4 1 0
5 27 1 6
28 6 1 0
7 29 1 1
9 30 1 1
31 10 1 0
32 10 1 0
33 11 1 0
34 16 1 0
35 18 1 0
36 19 1 0
37 20 1 0
38 21 1 0
39 22 1 0
M END
> <ligand_id> (786)
73E_5LRC_A_902
> <dft_energy> (786)
-680746.1727863378
$$$$
RDKit 3D
53 59 0 0 0 0 0 0 0 0999 V2000
2.8875 0.1353 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1391 3.5854 2.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 1 1 0
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10 9 1 0
10 8 2 0
11 1 2 0
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13 5 1 0
13 2 1 0
14 6 1 0
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16 9 2 0
17 16 1 0
18 17 2 0
18 8 1 0
19 18 1 0
19 14 1 0
20 17 1 0
21 20 2 0
21 19 1 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
25 20 1 0
26 25 1 0
27 26 1 0
28 26 2 0
29 28 1 0
30 29 2 0
30 27 1 0
31 30 1 0
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33 32 1 0
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36 2 1 0
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19 46 1 1
47 22 1 0
48 23 1 0
49 24 1 0
50 27 1 0
51 31 1 0
52 32 1 0
53 34 1 0
M END
> <ligand_id> (787)
73J_5LR7_A_4000
> <dft_energy> (787)
-958697.4031616137
$$$$
RDKit 3D
41 44 0 0 0 0 0 0 0 0999 V2000
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6.2517 0.6411 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2203 1.6601 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 12 1 0
15 4 1 0
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16 15 1 0
17 16 2 0
17 1 1 0
18 13 2 0
18 9 1 0
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19 16 1 0
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22 4 2 0
23 8 1 0
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29 6 1 0
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31 8 1 0
32 9 1 0
33 10 1 0
34 12 1 0
35 13 1 0
36 14 1 0
37 14 1 0
38 14 1 0
39 19 1 0
40 20 1 0
41 20 1 0
M END
> <ligand_id> (788)
73K_5WUK_A_502
> <dft_energy> (788)
-975953.0608947481
$$$$
RDKit 3D
59 62 0 0 0 0 0 0 0 0999 V2000
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13 3 1 0
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19 9 1 0
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53 24 1 0
54 26 1 0
55 26 1 0
56 27 1 0
57 27 1 0
58 29 1 0
59 29 1 0
M END
> <ligand_id> (789)
73Z_5LS1_A_4000
> <dft_energy> (789)
-830154.9789829756
$$$$
RDKit 3D
61 64 0 0 0 0 0 0 0 0999 V2000
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49 23 1 0
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55 26 1 0
56 27 1 0
57 27 1 0
58 28 1 0
59 29 1 0
60 29 1 0
61 29 1 0
M END
> <ligand_id> (790)
74E_5T21_A_4000
> <dft_energy> (790)
-830912.6457250776
$$$$
RDKit 3D
45 49 0 0 0 0 0 0 0 0999 V2000
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41 20 1 0
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43 21 1 0
44 27 1 0
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M END
> <ligand_id> (791)
74O_5T2B_A_1101
> <dft_energy> (791)
-736485.42141472
$$$$
RDKit 3D
49 52 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (792)
75X_4CFV_A_1299
> <dft_energy> (792)
-729760.6594698693
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
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26 14 1 0
27 14 1 0
M END
> <ligand_id> (793)
774_5T8P_B_703
> <dft_energy> (793)
-704086.1806808104
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (794)
77X_5TB6_A_1201
> <dft_energy> (794)
-515748.10405155167
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
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31 17 1 0
32 17 1 0
33 18 1 0
34 18 1 0
35 19 1 0
36 19 1 0
M END
> <ligand_id> (795)
78C_3ZMH_A_402
> <dft_energy> (795)
-541461.743066786
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (796)
78U_5T6M_B_402
> <dft_energy> (796)
-455696.08979281463
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
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1.5197 2.2372 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
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33 15 1 0
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36 21 1 0
M END
> <ligand_id> (797)
78Z_5TBO_A_1001
> <dft_energy> (797)
-858925.1856345814
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
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29 9 1 0
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18 32 1 1
33 19 1 0
34 22 1 0
35 22 1 0
36 22 1 0
37 25 1 0
38 26 1 0
M END
> <ligand_id> (798)
79A_5TBM_A_401
> <dft_energy> (798)
-1072622.9443739178
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
2.7405 -2.0211 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
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26 6 1 0
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29 9 1 0
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33 16 1 0
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35 18 1 0
36 20 1 0
M END
> <ligand_id> (799)
79V_5TCJ_D_504
> <dft_energy> (799)
-591124.9972439999
$$$$
RDKit 3D
54 57 0 0 0 0 0 0 0 0999 V2000
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2.9911 1.9362 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8744 -1.1880 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5776 0.7701 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0005 0.9591 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9164 1.3840 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8662 1.0056 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2546 2.7810 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7925 4.6216 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6248 -2.0565 -2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8098 -2.9063 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1736 -2.5939 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4038 -2.9482 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8555 -1.9917 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0409 -2.7382 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1961 -1.0069 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1126 -1.6124 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
3 1 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 4 1 0
10 2 1 0
11 10 2 0
12 11 1 0
13 10 1 0
14 13 2 0
15 14 1 0
15 12 2 0
16 15 1 0
17 16 1 0
17 4 1 0
18 17 2 0
18 14 1 0
19 18 1 0
20 19 2 0
21 19 1 0
22 21 1 0
23 11 1 0
24 23 1 0
25 24 2 0
26 24 2 0
27 24 1 0
28 7 1 0
29 23 1 0
30 29 1 0
31 30 1 0
32 1 1 0
33 1 1 0
34 2 1 0
35 3 1 0
36 3 1 0
37 5 1 0
38 6 1 0
39 8 1 0
40 9 1 0
41 12 1 0
42 13 1 0
43 21 1 0
44 22 1 0
45 22 1 0
46 22 1 0
47 27 1 0
48 27 1 0
49 27 1 0
50 29 1 0
51 29 1 0
52 30 1 0
53 30 1 0
54 31 1 0
M END
> <ligand_id> (800)
79Z_3FQL_A_571
> <dft_energy> (800)
-1152653.361603956
$$$$
RDKit 3D
54 57 0 0 0 0 0 0 0 0999 V2000
2.9216 -3.2394 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 -1.9346 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0789 -3.2501 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9150 0.7940 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1239 2.1107 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3998 2.6244 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5528 2.0169 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2383 -3.5405 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9973 2.2595 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -2.6798 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 -2.7817 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2877 -4.6703 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7875 -4.6243 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8130 2.9038 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6276 2.0514 -2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1767 2.5923 -1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8529 1.9978 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4035 2.9504 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1925 1.0127 2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0381 2.7456 2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1117 1.6110 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
3 1 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 4 1 0
10 2 1 0
11 10 2 0
12 11 1 0
13 10 1 0
14 13 2 0
15 14 1 0
15 12 2 0
16 15 1 0
17 16 1 0
17 4 1 0
18 17 2 0
18 14 1 0
19 18 1 0
20 19 2 0
21 19 1 0
22 21 1 0
23 11 1 0
24 23 1 0
25 24 2 0
26 24 2 0
27 24 1 0
28 7 1 0
29 23 1 0
30 29 1 0
31 30 1 0
32 1 1 0
33 1 1 0
34 2 1 0
35 3 1 0
36 3 1 0
37 5 1 0
38 6 1 0
39 8 1 0
40 9 1 0
41 12 1 0
42 13 1 0
43 21 1 0
44 22 1 0
45 22 1 0
46 22 1 0
47 27 1 0
48 27 1 0
49 27 1 0
50 29 1 0
51 29 1 0
52 30 1 0
53 30 1 0
54 31 1 0
M END
> <ligand_id> (801)
79Z_4TLR_A_602
> <dft_energy> (801)
-1152652.961763609
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
-3.0739 0.9801 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 0.8579 0.5528 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9762 2.5170 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3457 -1.3682 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5272 -1.3704 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 -0.4656 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1519 0.5358 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3000 1.2471 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7217 1.2001 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7472 1.3920 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9305 -2.3783 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 -1.0082 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4586 -0.3686 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 -0.8720 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 -2.8919 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 0.7479 2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3193 -0.2199 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6157 2.0288 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 8 1 0
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15 3 1 0
15 2 1 0
16 1 1 0
17 2 1 0
18 3 1 0
19 3 1 0
20 3 1 0
21 6 1 0
22 7 1 0
23 7 1 0
24 10 1 0
25 10 1 0
26 11 1 0
27 12 1 0
28 13 1 0
29 14 1 0
M END
> <ligand_id> (802)
7AN_5GI9_A_302
> <dft_energy> (802)
-408453.9194948914
$$$$
RDKit 3D
54 56 0 0 0 0 0 0 0 0999 V2000
-0.5902 0.2758 2.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4852 -0.3686 1.3567 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6972 0.2410 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9904 1.3931 2.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2562 1.9491 2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2514 1.3673 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9640 0.2251 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7012 -0.3465 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2793 -2.8291 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2285 1.8723 2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4600 2.8457 2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1063 1.8252 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6660 2.5298 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7751 0.8948 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4378 -1.3895 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
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7 6 1 0
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8 3 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
13 9 1 0
14 13 1 0
15 14 2 0
16 14 1 0
17 16 1 0
18 17 1 0
19 18 2 0
20 18 1 0
21 20 1 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
26 25 1 0
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28 27 2 0
28 22 1 0
29 1 1 0
30 1 1 0
31 1 1 0
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33 5 1 0
34 6 1 0
35 7 1 0
9 36 1 6
37 10 1 0
38 10 1 0
39 11 1 0
40 11 1 0
41 12 1 0
42 12 1 0
43 16 1 0
44 16 1 0
45 17 1 0
46 20 1 0
47 21 1 0
48 21 1 0
49 23 1 0
50 24 1 0
51 26 1 0
52 26 1 0
53 27 1 0
54 28 1 0
M END
> <ligand_id> (803)
7B7_4J5E_X_301
> <dft_energy> (803)
-791603.0860265597
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
3.0896 -0.6702 0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.4814 -2.4419 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0215 2.1086 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 8 1 0
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14 13 2 0
14 9 1 0
15 4 1 0
16 4 1 0
17 6 1 0
18 7 1 0
19 10 1 0
20 11 1 0
21 12 1 0
22 14 1 0
M END
> <ligand_id> (804)
7CB_5M0C_A_401
> <dft_energy> (804)
-631520.493826752
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
1.4329 0.1295 -0.9518 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0419 -0.1678 -0.6865 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.2696 2.2784 -0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4252 0.7337 -0.2386 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0622 0.9367 0.2225 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3723 0.1654 0.4949 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0153 -1.2489 0.0251 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3342 -2.0957 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3251 -1.3467 1.7447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 0.7101 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1611 2.5463 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 2.3932 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7391 3.8413 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3444 0.4684 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0076 -2.2623 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4089 0.8746 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6634 0.2065 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8955 -1.7929 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1005 -2.4064 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 -2.9897 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 -1.9251 2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 2 1 0
5 4 1 0
7 5 1 0
8 7 2 0
10 8 1 0
12 10 1 0
12 4 2 0
13 10 2 0
14 12 1 0
15 14 2 0
15 2 1 0
16 14 1 0
16 11 3 0
17 6 1 0
17 1 1 0
18 17 1 0
18 9 1 0
19 18 1 0
19 3 1 0
20 19 1 0
21 20 1 0
1 22 1 6
23 5 1 0
24 6 1 0
25 7 1 0
26 9 1 0
27 15 1 0
17 28 1 1
18 29 1 1
19 30 1 6
31 20 1 0
32 20 1 0
33 21 1 0
M END
> <ligand_id> (805)
7CI_6FTF_B_605
> <dft_energy> (805)
-665367.4970013123
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
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5.1896 -0.7116 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1455 -3.7303 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8667 3.9790 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 3.6482 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 7 2 0
9 8 1 0
10 9 1 0
10 3 1 0
11 10 2 0
12 11 1 0
12 2 2 0
13 12 1 0
14 13 1 0
15 14 1 0
15 1 1 0
16 13 1 0
16 1 1 0
17 16 2 0
18 3 2 0
18 2 1 0
19 8 1 0
19 6 1 0
19 4 2 0
20 4 1 0
21 20 2 0
21 5 1 0
22 5 1 0
23 8 2 0
24 1 1 0
25 1 1 0
26 2 1 0
27 3 1 0
28 4 1 0
29 6 1 0
30 9 1 0
31 11 1 0
32 14 1 0
33 14 1 0
34 15 1 0
35 15 1 0
36 18 1 0
37 20 1 0
38 21 1 0
M END
> <ligand_id> (806)
7CJ_5TI2_A_201
> <dft_energy> (806)
-911610.9621288587
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
-2.9120 0.7363 0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9955 -1.4994 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2299 -2.0802 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3033 -0.0901 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3658 -1.3894 -0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9153 -1.0919 -1.0253 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3267 1.9891 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8632 2.7158 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7850 -1.2173 1.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3026 0.6255 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8569 -0.2375 0.4265 S 0 0 0 0 0 6 0 0 0 0 0 0
0.1047 -2.0821 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5232 -1.8909 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 2.4904 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8243 3.7937 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9779 2.6004 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4879 0.4734 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3267 -0.8907 -3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2249 0.2476 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
5 4 2 0
5 3 1 0
8 7 1 0
9 8 2 0
11 9 1 0
11 4 1 0
12 11 2 0
12 2 1 0
13 12 1 0
13 7 2 0
14 6 1 0
15 13 1 0
15 10 2 0
15 6 1 0
15 1 2 0
16 2 1 0
17 3 1 0
18 4 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 14 1 0
24 14 1 0
25 14 1 0
M END
> <ligand_id> (807)
7CT_5M0L_A_401
> <dft_energy> (807)
-656201.1275719864
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
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0.4906 1.5064 -0.2124 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8228 1.6014 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2538 0.3986 0.4692 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7290 0.2604 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9276 -0.1650 -1.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3895 -2.6237 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 -1.2758 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0921 1.7434 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6170 2.8597 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 2.1280 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 1.4882 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5789 2.3074 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2019 -0.4359 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2261 1.2304 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4439 -0.9973 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
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11 9 1 0
11 2 1 0
11 12 1 6
13 12 1 0
14 1 1 0
2 15 1 1
3 16 1 1
17 4 1 0
5 18 1 6
19 6 1 0
7 20 1 6
21 8 1 0
9 22 1 6
23 10 1 0
24 10 1 0
25 12 1 0
26 12 1 0
27 13 1 0
M END
> <ligand_id> (808)
7D2_5M16_A_604
> <dft_energy> (808)
-432868.1577709508
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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-3.2301 2.2594 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7015 2.6171 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4945 2.5990 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4761 0.5568 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2009 -0.4799 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3860 -1.8249 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 2.7831 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 5 1 0
8 1 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 13 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 12 1 0
18 9 1 0
2 19 1 1
20 3 1 0
21 3 1 0
22 4 1 0
5 23 1 6
24 6 1 0
25 6 1 0
26 7 1 0
8 27 1 1
28 10 1 0
29 14 1 0
30 14 1 0
31 16 1 0
M END
> <ligand_id> (809)
7D7_5TK9_A_202
> <dft_energy> (809)
-557809.2950016187
$$$$
RDKit 3D
36 37 0 0 0 0 0 0 0 0999 V2000
4.0156 2.3514 -0.5325 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5334 1.6212 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
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27 12 1 0
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29 16 1 0
30 16 1 0
31 16 1 0
32 20 1 0
33 20 1 0
34 21 1 0
35 21 1 0
36 21 1 0
M CHG 2 2 1 3 -1
M END
> <ligand_id> (810)
7DE_1Y2K_A_602
> <dft_energy> (810)
-632709.1066043106
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
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2.2316 0.1082 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3921 0.4417 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5606 -0.2116 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6973 1.0756 -1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0982 2.4439 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2179 1.3142 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5742 -1.1705 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 -1.4309 2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 1 1 0
6 5 1 0
6 4 1 0
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10 8 1 0
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11 9 2 0
11 2 1 0
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17 5 1 0
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19 6 1 0
20 8 1 0
21 9 1 0
22 11 1 0
23 12 1 0
24 12 1 0
25 12 1 0
26 13 1 0
27 14 1 0
M END
> <ligand_id> (811)
7DP_5GIG_A_302
> <dft_energy> (811)
-420306.96372750605
$$$$
RDKit 3D
49 51 0 0 0 0 0 0 0 0999 V2000
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0.3736 1.3895 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9871 2.1646 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6558 0.1421 1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6625 -2.8741 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4544 -1.8270 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9701 0.9672 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 2.8029 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6733 3.1905 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3280 0.4349 2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7985 0.8139 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2892 -1.2874 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9360 -1.9248 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 -0.8709 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5918 -1.4180 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6559 3.3149 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
7 6 1 0
8 7 1 0
9 7 1 0
9 5 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 1 0
14 13 1 0
16 15 1 0
17 3 2 0
18 1 1 0
19 4 1 0
20 12 2 0
20 5 1 0
21 19 1 0
21 15 1 0
21 14 1 0
22 17 1 0
22 16 1 0
22 4 1 0
23 17 1 0
24 23 2 0
24 1 1 0
25 18 3 0
26 14 2 0
27 2 1 0
28 3 1 0
29 4 1 0
30 4 1 0
31 5 1 0
32 6 1 0
33 6 1 0
34 6 1 0
35 7 1 0
36 8 1 0
37 8 1 0
38 8 1 0
39 10 1 0
40 11 1 0
41 13 1 0
42 13 1 0
43 15 1 0
44 15 1 0
45 16 1 0
46 16 1 0
47 19 1 0
48 19 1 0
49 20 1 0
M END
> <ligand_id> (812)
7DQ_6B3V_A_505
> <dft_energy> (812)
-706394.1479386659
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
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2.4939 3.3020 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6953 -3.1362 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2924 3.2590 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6280 0.0680 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5844 -1.3741 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8027 -0.6101 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 4 1 0
9 8 1 0
11 3 2 0
12 8 2 0
12 7 1 0
13 10 1 0
14 11 1 0
15 6 1 0
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20 9 2 0
21 20 1 0
21 13 2 0
22 19 1 0
22 13 1 0
22 9 1 0
23 4 1 0
23 3 1 0
24 1 1 0
25 2 1 0
26 5 1 0
27 8 1 0
28 10 1 0
29 10 1 0
30 10 1 0
31 11 1 0
32 12 1 0
33 14 1 0
34 15 1 0
35 15 1 0
36 15 1 0
37 16 1 0
M END
> <ligand_id> (813)
7E7_5M3A_A_303
> <dft_energy> (813)
-641633.9100299674
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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2.7971 2.1447 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4618 -2.5497 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5385 0.9765 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7992 -2.6022 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3882 -3.0738 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8726 -3.0214 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 2 1 0
10 1 2 0
11 5 1 0
12 8 1 0
14 10 1 0
14 4 1 0
14 3 2 0
15 7 2 0
15 3 1 0
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17 16 1 0
17 12 2 0
18 12 1 0
18 11 1 0
18 1 1 0
19 15 1 0
19 13 1 0
20 9 1 0
20 7 1 0
21 2 1 0
22 3 1 0
23 4 1 0
24 5 1 0
25 6 1 0
26 8 1 0
27 8 1 0
28 8 1 0
29 9 1 0
30 9 1 0
31 9 1 0
32 13 1 0
33 13 1 0
34 13 1 0
M END
> <ligand_id> (814)
7EA_5M39_B_201
> <dft_energy> (814)
-572247.909249608
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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0.6566 -1.0809 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8064 -0.2645 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0870 -0.7398 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2762 0.1315 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 2 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 13 1 0
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17 12 2 0
18 17 1 0
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19 10 1 0
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21 20 1 0
21 9 1 0
22 21 1 0
23 22 1 0
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25 24 1 0
26 24 1 0
27 1 1 0
28 3 1 0
29 5 1 0
30 6 1 0
31 7 1 0
32 17 1 0
33 18 1 0
34 19 1 0
35 22 1 0
36 22 1 0
37 23 1 0
38 25 1 0
39 25 1 0
40 25 1 0
41 26 1 0
42 26 1 0
43 26 1 0
M END
> <ligand_id> (815)
7EF_5TLF_A_601
> <dft_energy> (815)
-812378.5713555495
$$$$
RDKit 3D
48 52 0 0 0 0 0 0 0 0999 V2000
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0.3164 2.7334 3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 11 1 6
12 11 2 0
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16 11 1 0
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19 18 1 0
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21 20 1 0
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28 27 1 0
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32 30 1 0
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34 8 1 0
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41 18 1 0
42 20 1 0
43 22 1 0
44 25 1 0
45 26 1 0
46 29 1 0
47 34 1 0
48 34 1 0
M END
> <ligand_id> (816)
7F3_4AZY_A_1507
> <dft_energy> (816)
-1064973.3498247922
$$$$
RDKit 3D
45 46 0 0 0 0 0 0 0 0999 V2000
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-5.2922 1.7196 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4038 3.5377 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8558 2.9297 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2452 2.7976 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 1.9508 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 1.7908 3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 1.2647 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3725 0.6279 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 2 0
7 4 1 0
9 8 1 0
9 7 2 0
10 4 1 0
11 9 1 0
13 11 2 0
13 1 1 0
14 11 1 0
14 3 2 0
14 2 1 0
15 2 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 6 1 0
19 18 1 0
20 19 2 0
20 15 1 0
21 6 1 0
22 12 2 0
22 5 1 0
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24 2 1 0
25 23 1 0
26 1 1 0
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28 7 1 0
29 8 1 0
30 10 1 0
31 13 1 0
32 16 1 0
33 17 1 0
34 19 1 0
35 20 1 0
36 21 1 0
37 21 1 0
38 21 1 0
39 23 1 0
40 23 1 0
41 24 1 0
42 24 1 0
43 25 1 0
44 25 1 0
45 25 1 0
M END
> <ligand_id> (817)
7F9_5M4E_A_301
> <dft_energy> (817)
-743236.068810565
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
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11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 14 1 0
17 16 2 0
17 11 1 0
18 10 1 0
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20 19 1 0
21 20 2 0
22 21 1 0
23 21 1 0
24 23 2 0
24 18 1 0
25 1 1 0
26 1 1 0
27 3 1 0
28 4 1 0
29 5 1 0
30 6 1 0
31 8 1 0
32 8 1 0
33 12 1 0
34 13 1 0
35 15 1 0
36 16 1 0
37 17 1 0
38 19 1 0
39 20 1 0
40 22 1 0
41 23 1 0
42 24 1 0
M END
> <ligand_id> (818)
7FJ_5TMT_B_601
> <dft_energy> (818)
-627718.6150587711
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
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22 13 1 0
23 14 1 0
24 15 1 0
M CHG 2 10 1 12 -1
M END
> <ligand_id> (819)
7FU_5H1V_A_1103
> <dft_energy> (819)
-663871.5455785482
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
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19 1 1 0
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32 14 1 0
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34 15 1 0
35 15 1 0
16 36 1 1
37 17 1 0
38 18 1 0
39 18 1 0
40 18 1 0
M END
> <ligand_id> (820)
7G0_5TN5_B_601
> <dft_energy> (820)
-485661.26245844684
$$$$
RDKit 3D
55 58 0 0 0 0 0 0 0 0999 V2000
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52 28 1 0
53 29 1 0
54 29 1 0
55 29 1 0
M END
> <ligand_id> (821)
7GJ_5M53_A_301
> <dft_energy> (821)
-813131.3560744562
$$$$
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
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44 22 1 0
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46 23 1 0
47 23 1 0
48 24 1 0
49 24 1 0
50 25 1 0
51 25 1 0
M END
> <ligand_id> (822)
7GV_5TQ6_B_4001
> <dft_energy> (822)
-694092.8108943023
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
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22 1 1 0
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29 9 1 0
30 12 1 0
31 13 1 0
32 15 1 0
33 16 1 0
34 20 1 0
35 20 1 0
36 21 1 0
M END
> <ligand_id> (823)
7GY_5TQ4_A_4000
> <dft_energy> (823)
-586172.7848436955
$$$$
RDKit 3D
57 60 0 0 0 0 0 0 0 0999 V2000
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22 16 2 0
22 1 1 0
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52 21 1 0
53 21 1 0
54 21 1 0
23 55 1 1
56 29 1 0
57 31 1 0
M END
> <ligand_id> (824)
7J2_5TQH_B_501
> <dft_energy> (824)
-923315.4804750186
$$$$
RDKit 3D
48 51 0 0 0 0 0 0 0 0999 V2000
5.4891 -1.6985 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3796 -3.6210 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 11 1 0
15 14 2 0
15 5 1 0
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17 15 1 0
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19 4 1 0
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22 9 1 0
22 8 1 0
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27 1 1 0
28 1 1 0
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33 10 1 0
34 10 1 0
35 10 1 0
36 12 1 0
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38 13 1 0
39 13 1 0
40 17 1 0
41 18 1 0
42 18 1 0
43 18 1 0
44 25 1 0
45 25 1 0
46 28 1 0
47 28 1 0
48 28 1 0
M END
> <ligand_id> (825)
7JC_6HMK_A_1008
> <dft_energy> (825)
-1264580.5334478663
$$$$
RDKit 3D
39 42 0 0 0 0 0 0 0 0999 V2000
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0.9306 0.0916 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5090 1.8944 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9117 1.6514 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
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6 1 1 0
7 4 1 0
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11 10 1 0
11 7 1 0
12 8 1 0
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14 13 1 0
15 14 2 0
16 15 1 0
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20 19 1 0
21 20 2 0
22 16 2 0
22 12 1 0
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24 18 1 0
25 1 1 0
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27 3 1 0
28 5 1 0
29 6 1 0
30 9 1 0
31 11 1 0
32 13 1 0
33 14 1 0
34 17 1 0
35 19 1 0
36 20 1 0
37 21 1 0
38 23 1 0
39 24 1 0
M END
> <ligand_id> (826)
7KW_4C3F_A_1499
> <dft_energy> (826)
-632237.7023258487
$$$$
RDKit 3D
56 60 0 0 0 0 0 0 0 0999 V2000
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-6.2413 -2.7998 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0877 -2.6179 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6368 -1.3553 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0444 -0.4816 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6734 1.0241 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2339 1.9482 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2898 2.7735 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8116 0.5189 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4597 2.4067 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
5 4 2 0
7 6 2 0
7 1 1 0
8 7 1 0
8 3 1 0
9 8 2 0
10 3 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 2 1 0
14 1 1 0
14 2 1 0
15 1 2 0
16 15 1 0
17 16 2 0
17 6 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 20 2 0
22 19 2 0
22 4 1 0
23 21 1 0
23 4 1 0
24 23 1 0
25 24 1 0
26 25 1 0
27 26 1 0
28 27 1 0
29 26 1 0
30 29 1 0
31 29 1 0
32 31 1 0
33 31 1 0
33 24 1 0
34 33 1 0
35 6 1 0
36 10 1 0
37 11 1 0
38 12 1 0
39 13 1 0
40 14 1 0
41 15 1 0
42 16 1 0
43 18 1 0
44 20 1 0
45 21 1 0
24 46 1 1
26 47 1 1
48 27 1 0
49 27 1 0
50 28 1 0
29 51 1 6
52 30 1 0
31 53 1 1
54 32 1 0
33 55 1 6
56 34 1 0
M END
> <ligand_id> (827)
7LS_5MEM_A_902
> <dft_energy> (827)
-1026892.0325194584
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
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5.1063 2.3718 1.0459 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.8197 3.3989 2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 2.0537 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6683 -2.9098 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 -1.9233 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3623 -2.5814 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 -2.0161 -2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3820 -0.6163 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3047 1.8174 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4441 3.2749 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8925 2.9297 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2892 1.2651 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 2 0
8 5 2 0
9 8 1 0
11 10 2 0
11 8 1 0
12 1 1 0
13 12 1 0
13 2 1 0
14 12 2 0
14 3 1 0
15 13 1 0
16 15 1 0
16 5 1 0
17 2 2 0
18 2 1 0
19 4 1 0
19 3 2 0
20 6 1 0
20 3 1 0
21 16 2 0
22 19 1 0
23 21 1 0
23 9 2 0
24 7 1 0
24 22 1 0
25 10 1 0
26 25 2 0
26 9 1 0
27 1 1 0
28 4 1 0
29 5 1 0
30 6 1 0
31 6 1 0
32 6 1 0
33 7 1 0
34 7 1 0
35 7 1 0
36 10 1 0
37 11 1 0
13 38 1 6
39 14 1 0
40 15 1 0
41 21 1 0
42 23 1 0
43 24 1 0
44 24 1 0
45 25 1 0
46 26 1 0
M CHG 2 18 -1 25 1
M END
> <ligand_id> (828)
7LX_5PB0_B_501
> <dft_energy> (828)
-743817.039985999
$$$$
RDKit 3D
32 35 0 0 0 0 0 0 0 0999 V2000
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-3.1231 0.0445 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8354 1.2658 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5367 1.5483 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4929 1.0333 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7816 0.2592 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6826 -0.3542 -1.2677 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.4444 -3.4148 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3166 -2.6169 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4068 -4.4295 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4023 -3.2054 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4440 1.4917 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7381 3.2098 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 2.8020 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 2 1 0
7 6 1 0
8 7 1 0
9 7 1 0
10 8 1 0
11 10 2 0
12 11 1 0
12 9 1 0
13 11 1 0
14 12 1 0
15 14 2 0
16 15 1 0
16 9 2 0
17 13 2 0
18 17 1 0
19 18 2 0
19 10 1 0
20 2 1 0
21 3 1 0
22 4 1 0
23 5 1 0
7 24 1 6
25 8 1 0
26 13 1 0
27 14 1 0
28 15 1 0
29 16 1 0
30 17 1 0
31 18 1 0
32 19 1 0
M END
> <ligand_id> (829)
7M2_5MF6_B_408
> <dft_energy> (829)
-490919.9675466653
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
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-2.7444 0.1472 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5650 1.3730 -2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 5 1 0
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12 11 1 0
13 2 1 0
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15 14 1 0
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22 21 2 0
22 17 1 0
22 13 1 0
23 3 1 0
24 3 1 0
25 9 1 0
26 10 1 0
27 12 1 0
28 12 1 0
29 12 1 0
30 14 1 0
31 15 1 0
32 16 1 0
33 18 1 0
34 19 1 0
35 20 1 0
36 21 1 0
M CHG 2 4 1 8 -1
M END
> <ligand_id> (830)
7NC_5WQK_A_301
> <dft_energy> (830)
-825233.198401841
$$$$
RDKit 3D
49 53 0 0 0 0 0 0 0 0999 V2000
-0.8748 1.8154 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5403 0.6763 -2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4864 0.3219 -1.4091 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.1580 -1.1832 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5966 1.9853 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7477 0.4339 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5602 2.1278 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1280 1.6496 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9892 -1.9644 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 7 1 0
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14 11 2 0
14 7 1 0
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17 16 1 0
17 15 2 0
19 18 2 0
19 3 1 0
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20 10 1 0
21 17 1 0
21 4 1 0
22 6 1 0
22 3 1 0
23 6 1 0
23 4 1 0
24 2 1 0
24 1 2 0
25 2 2 0
26 20 2 0
26 1 1 0
27 25 1 0
27 19 1 0
27 1 1 0
28 21 2 0
29 2 1 0
3 30 1 6
31 5 1 0
32 5 1 0
33 6 1 0
34 6 1 0
35 9 1 0
36 10 1 0
37 10 1 0
38 10 1 0
39 11 1 0
40 12 1 0
41 13 1 0
42 14 1 0
43 15 1 0
44 16 1 0
45 18 1 0
46 22 1 0
47 22 1 0
48 23 1 0
49 23 1 0
M END
> <ligand_id> (831)
7OG_5TZA_B_1001
> <dft_energy> (831)
-753542.771336104
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
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31 5 1 0
32 8 1 0
33 9 1 0
34 10 1 0
35 12 1 0
36 14 1 0
37 16 1 0
38 16 1 0
39 17 1 0
40 17 1 0
41 18 1 0
42 18 1 0
19 43 1 6
M END
> <ligand_id> (832)
7OP_5TZH_B_1001
> <dft_energy> (832)
-844006.6660101512
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
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-2.3143 2.1754 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3456 1.2002 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7242 -2.3506 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 -2.2044 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0368 -0.1045 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9130 -1.2949 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3426 3.6549 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4503 4.1856 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1151 3.6682 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
5 3 1 0
8 7 2 0
10 7 1 0
11 9 2 0
11 8 1 0
12 10 2 0
12 9 1 0
13 3 2 0
14 13 1 0
14 1 2 0
15 7 1 0
16 6 1 0
16 5 1 0
17 5 1 0
18 6 1 0
19 14 1 0
20 4 1 0
20 2 2 0
21 4 2 0
22 21 1 0
22 3 1 0
22 2 1 0
23 18 1 0
23 17 1 0
23 15 1 0
24 15 2 0
25 9 1 0
26 6 1 0
27 6 1 0
28 12 1 0
29 4 1 0
5 30 1 1
31 8 1 0
32 10 1 0
33 11 1 0
34 13 1 0
35 16 1 0
36 16 1 0
37 17 1 0
38 17 1 0
39 18 1 0
40 18 1 0
41 19 1 0
42 19 1 0
43 19 1 0
M END
> <ligand_id> (833)
7OV_5U00_A_1001
> <dft_energy> (833)
-1030491.6114682521
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
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0.8362 1.2233 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1560 -1.0421 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0310 1.2709 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 2.2341 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0977 2.8373 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4725 -0.2531 -2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 8 2 0
11 10 2 0
11 9 1 0
12 10 1 0
13 12 2 0
13 8 1 0
13 7 1 0
14 3 2 0
15 14 1 0
15 5 1 0
15 1 2 0
16 6 1 0
18 6 1 0
19 17 1 0
19 16 1 0
19 3 1 0
20 4 1 0
20 2 2 0
21 4 2 0
22 21 1 0
22 3 1 0
22 2 1 0
23 18 1 0
23 17 1 0
23 7 1 0
24 7 2 0
25 11 1 0
26 9 1 0
27 6 1 0
28 6 1 0
29 4 1 0
30 5 1 0
31 5 1 0
32 5 1 0
33 8 1 0
34 10 1 0
35 12 1 0
36 14 1 0
37 16 1 0
38 16 1 0
39 17 1 0
40 17 1 0
41 18 1 0
42 18 1 0
19 43 1 6
M END
> <ligand_id> (834)
7P4_5TZW_B_1001
> <dft_energy> (834)
-906314.5256085991
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
-1.1356 -0.2460 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6739 -3.4031 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8680 1.2307 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 0.2678 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7242 2.7828 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9560 -1.8425 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7334 -0.4397 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4208 1.1554 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6680 -1.2289 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 2 1 0
11 4 1 0
11 3 1 0
12 5 2 0
12 1 1 0
13 4 1 0
14 7 1 0
14 6 1 0
15 6 2 0
16 3 2 0
17 8 1 0
17 5 1 0
18 7 1 0
19 7 1 0
20 7 1 0
21 8 1 0
22 8 1 0
23 10 1 0
24 11 1 0
25 13 1 0
26 13 1 0
27 14 1 0
M END
> <ligand_id> (835)
7PS_5U11_B_301
> <dft_energy> (835)
-745919.1299473351
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
1.8080 -1.9121 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8504 2.0038 0.6876 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4770 1.0962 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0498 -2.4411 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7417 -0.7885 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
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20 2 1 0
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30 13 1 0
31 13 1 0
32 14 1 0
33 15 1 0
34 17 1 0
35 17 1 0
36 20 1 0
37 21 1 0
38 24 1 0
M END
> <ligand_id> (836)
7PV_5U14_A_301
> <dft_energy> (836)
-1164205.5223329118
$$$$
RDKit 3D
54 56 0 0 0 0 0 0 0 0999 V2000
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0.3566 -2.2590 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7404 -5.2996 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 -4.1665 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 6 1 0
12 11 1 0
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14 13 1 0
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16 15 1 0
17 16 2 0
17 12 1 0
18 15 1 0
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20 19 1 0
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22 20 1 0
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24 23 1 0
25 24 1 0
26 24 1 0
27 3 1 0
28 1 1 0
29 1 1 0
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11 38 1 6
39 13 1 0
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45 23 1 0
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47 24 1 0
48 25 1 0
49 25 1 0
50 25 1 0
51 26 1 0
52 26 1 0
53 26 1 0
54 27 1 0
M CHG 2 10 1 22 -1
M END
> <ligand_id> (837)
7QN_5FQT_A_1546
> <dft_energy> (837)
-736620.0863797916
$$$$
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
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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
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2.0629 0.1284 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (838)
7T7_5U2M_B_501
> <dft_energy> (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
> <ligand_id> (839)
7UL_5WTC_B_1101
> <dft_energy> (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
> <ligand_id> (840)
7UU_5WUU_A_201
> <dft_energy> (840)
-897918.692274338
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
-5.1374 -0.6630 -0.3923 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8520 -0.2202 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9974 -0.8638 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5225 -1.9931 1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 -0.4304 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3860 0.8374 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0763 1.2638 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2077 0.6265 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 1.0903 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4431 2.4189 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7673 2.8361 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7993 2.0400 0.4479 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2839 0.2044 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 -1.1572 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2695 -1.9567 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5544 -1.4346 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6033 -2.2918 -0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7063 -0.1083 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5852 0.7392 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 -0.1352 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 -2.7918 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 -2.3855 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3661 -1.6544 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0270 -0.9086 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0557 1.3297 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7208 2.0823 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3659 3.1277 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9857 3.8746 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1910 -1.5609 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1911 -2.9976 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4259 -1.8229 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6807 0.3228 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 3 1 0
6 2 1 0
7 6 2 0
8 7 1 0
8 5 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 9 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 16 1 0
19 18 2 0
19 13 1 0
19 12 1 0
20 1 1 0
21 4 1 0
22 4 1 0
23 4 1 0
24 5 1 0
25 6 1 0
26 7 1 0
27 10 1 0
28 11 1 0
29 14 1 0
30 15 1 0
31 17 1 0
32 18 1 0
M END
> <ligand_id> (841)
7VF_5WYZ_A_901
> <dft_energy> (841)
-516646.1267484567
$$$$
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
> <ligand_id> (842)
7XS_5U7I_B_1001
> <dft_energy> (842)
-754379.4253136438
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
-1.8425 0.2878 0.4132 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 2.2865 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2523 1.3898 -0.8932 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3129 -0.8369 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9387 0.1928 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 -1.0827 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3501 -1.0643 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9529 -2.0221 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0656 1.1691 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9774 2.0665 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9249 2.6272 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7767 3.7183 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9321 -3.1897 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0819 0.1259 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1578 1.0248 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0
5 3 2 0
5 1 1 0
6 5 1 0
8 4 2 0
12 11 1 0
12 2 1 0
13 12 1 0
14 2 1 0
14 1 1 0
15 14 2 0
15 3 1 0
16 8 1 0
16 6 2 0
17 4 1 0
18 17 1 0
19 18 1 0
20 19 1 0
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21 7 1 0
22 21 2 0
22 10 1 0
23 20 1 0
23 10 2 0
24 23 1 0
24 9 1 0
25 2 1 0
26 2 1 0
27 6 1 0
28 7 1 0
29 8 1 0
30 9 1 0
31 9 1 0
32 9 1 0
33 10 1 0
34 11 1 0
35 11 1 0
36 11 1 0
37 12 1 0
38 13 1 0
39 13 1 0
40 13 1 0
41 18 1 0
42 18 1 0
43 19 1 0
44 19 1 0
45 21 1 0
46 22 1 0
M END
> <ligand_id> (843)
7XV_5U7J_B_1001
> <dft_energy> (843)
-671006.8726902166
$$$$
RDKit 3D
49 52 0 0 0 0 0 0 0 0999 V2000
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6 5 2 0
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19 1 1 0
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21 3 2 0
22 21 1 0
23 22 1 0
24 22 1 0
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25 24 1 0
25 7 1 0
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26 5 1 0
27 9 1 0
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28 3 1 0
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32 8 1 0
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39 11 1 0
40 11 1 0
41 12 1 0
42 12 1 0
43 16 1 0
44 23 1 0
45 23 1 0
46 23 1 0
47 26 1 0
48 27 1 0
49 27 1 0
M END
> <ligand_id> (844)
7Y1_5U7K_B_1003
> <dft_energy> (844)
-740387.6870174035
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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26 7 1 0
27 7 1 0
28 12 1 0
29 13 1 0
30 16 1 0
31 18 1 0
32 18 1 0
M END
> <ligand_id> (845)
7Z9_5X67_B_402
> <dft_energy> (845)
-774240.380805969
$$$$
RDKit 3D
57 61 0 0 0 0 0 0 0 0999 V2000
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50 27 1 0
51 28 1 0
52 29 1 0
53 30 1 0
54 31 1 0
55 32 1 0
56 33 1 0
57 34 1 0
M END
> <ligand_id> (846)
7ZD_5PAS_C_501
> <dft_energy> (846)
-944476.888677284
$$$$
RDKit 3D
52 56 0 0 0 0 0 0 0 0999 V2000
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29 7 2 0
30 9 1 0
32 31 2 0
32 6 1 0
33 31 1 0
33 20 2 0
34 30 2 0
34 25 1 0
35 3 1 0
36 4 1 0
37 7 1 0
38 8 1 0
39 8 1 0
40 9 1 0
10 41 1 6
42 13 1 0
43 17 1 0
44 19 1 0
45 21 1 0
46 26 1 0
47 29 1 0
48 30 1 0
49 31 1 0
50 32 1 0
51 33 1 0
52 34 1 0
M END
> <ligand_id> (847)
7ZP_5PAX_C_505
> <dft_energy> (847)
-1007253.1859226052
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
6.0826 -2.6581 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2735 -1.1531 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7129 -1.8674 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6452 -1.5733 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5075 -2.4540 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 13 1 0
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16 15 1 0
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18 17 1 0
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22 21 1 0
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24 23 1 0
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25 20 1 0
26 1 1 0
27 1 1 0
28 1 1 0
29 2 1 0
30 3 1 0
31 3 1 0
32 3 1 0
33 6 1 0
34 7 1 0
35 9 1 0
36 11 1 0
37 15 1 0
38 18 1 0
39 19 1 0
40 21 1 0
41 21 1 0
42 22 1 0
43 22 1 0
44 24 1 0
45 24 1 0
46 25 1 0
47 25 1 0
M END
> <ligand_id> (848)
81Y_5U6I_A_401
> <dft_energy> (848)
-694950.3241996901
$$$$
RDKit 3D
37 41 0 0 0 0 0 0 0 0999 V2000
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22 21 1 0
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24 23 1 0
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25 20 1 0
26 1 1 0
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28 4 1 0
29 7 1 0
30 10 1 0
31 17 1 0
32 19 1 0
33 21 1 0
34 22 1 0
35 23 1 0
36 24 1 0
37 25 1 0
M END
> <ligand_id> (849)
824_1X8B_A_901
> <dft_energy> (849)
-693638.4726510418
$$$$
RDKit 3D
43 47 0 0 0 0 0 0 0 0999 V2000
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4.8152 2.6624 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0283 1.0894 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 1 1 0
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34 13 1 0
35 13 1 0
36 14 1 0
37 14 1 0
38 16 1 0
39 16 1 0
40 21 1 0
41 22 1 0
42 24 1 0
43 24 1 0
M END
> <ligand_id> (850)
82V_5U28_A_201
> <dft_energy> (850)
-981522.8903224709
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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24 8 1 0
25 9 1 0
26 13 1 0
27 14 1 0
28 16 1 0
29 18 1 0
M END
> <ligand_id> (851)
83D_5U8Z_D_602
> <dft_energy> (851)
-543557.2670378323
$$$$
RDKit 3D
60 65 0 0 0 0 0 0 0 0999 V2000
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0.9182 0.8769 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
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31 30 1 0
32 31 1 0
33 32 1 0
33 20 1 0
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3 40 1 6
41 4 1 0
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48 14 1 0
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54 24 1 0
55 25 1 0
56 27 1 0
57 31 1 0
58 31 1 0
59 32 1 0
60 34 1 0
M END
> <ligand_id> (852)
83P_5U9D_A_701
> <dft_energy> (852)
-1003170.5463717905
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
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-0.3892 3.4533 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4534 2.2593 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1570 1.2054 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 2 2 0
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6 3 2 0
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12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 14 1 0
17 16 2 0
17 11 1 0
17 4 1 0
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19 13 1 0
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21 19 1 0
21 1 1 0
22 21 1 0
22 2 1 0
23 7 2 0
23 2 1 0
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24 1 1 0
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26 3 1 0
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28 5 1 0
29 6 1 0
30 7 1 0
31 8 1 0
32 8 1 0
33 8 1 0
34 9 1 0
35 10 1 0
36 10 1 0
37 10 1 0
38 12 1 0
39 15 1 0
40 16 1 0
41 22 1 0
42 22 1 0
M END
> <ligand_id> (853)
83S_5UC4_B_301
> <dft_energy> (853)
-637930.5899923648
$$$$
RDKit 3D
45 47 0 0 0 0 0 0 0 0999 V2000
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2.5741 2.2396 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1350 0.3880 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2130 3.0377 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5138 3.0772 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9933 -0.8055 2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8257 2.7095 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9891 4.2904 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
7 3 1 0
8 2 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 10 1 0
14 13 1 0
15 14 1 0
15 12 1 0
16 15 1 0
17 16 2 0
18 17 1 0
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21 20 1 0
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22 4 1 0
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24 5 1 0
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33 10 1 0
34 11 1 0
35 11 1 0
36 12 1 0
37 12 1 0
38 13 1 0
39 13 1 0
40 14 1 0
41 14 1 0
42 17 1 0
43 18 1 0
44 20 1 0
45 21 1 0
M END
> <ligand_id> (854)
841_5EZH_A_302
> <dft_energy> (854)
-576714.7923034374
$$$$
RDKit 3D
38 42 0 0 0 0 0 0 0 0999 V2000
3.0718 -2.1995 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4334 3.3108 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8609 -2.3595 1.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8307 1.9687 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3417 -1.6372 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2735 0.4058 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4251 1.6248 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 2 0
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13 6 2 0
14 5 1 0
15 8 1 0
16 15 1 0
16 8 1 0
16 7 1 0
17 11 2 0
17 10 1 0
18 1 2 0
19 18 1 0
19 2 2 0
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21 20 1 0
21 11 1 0
21 9 1 0
22 13 1 0
22 2 1 0
22 1 1 0
23 10 1 0
23 7 1 0
24 7 2 0
25 14 1 0
25 2 1 0
26 3 1 0
27 4 1 0
28 5 1 0
29 6 1 0
30 8 1 0
31 8 1 0
32 9 1 0
33 12 1 0
34 13 1 0
35 15 1 0
36 15 1 0
37 16 1 0
38 23 1 0
M END
> <ligand_id> (855)
84M_5UAB_A_1401
> <dft_energy> (855)
-925554.1947859282
$$$$
RDKit 3D
50 55 0 0 0 0 0 0 0 0999 V2000
-0.3741 4.1783 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 2.2544 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2537 0.6467 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 3.1513 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1587 0.9238 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4143 0.4983 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3499 0.0902 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6743 -0.6399 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9462 -1.5092 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9061 -2.3994 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 2 2 0
5 1 1 0
11 8 1 0
12 4 2 0
13 12 1 0
14 6 2 0
14 4 1 0
15 13 2 0
15 6 1 0
16 3 2 0
17 7 1 0
18 8 1 0
18 7 2 0
20 9 1 0
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21 20 1 0
21 9 1 0
22 1 2 0
23 15 1 0
24 17 2 0
24 16 1 0
25 23 2 0
26 8 2 0
27 26 1 0
27 17 1 0
27 3 1 0
28 22 1 0
28 10 1 0
28 2 1 0
29 25 1 0
29 11 1 0
29 6 1 0
30 19 1 0
30 16 1 0
31 19 2 0
32 1 1 0
33 2 1 0
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38 10 1 0
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40 10 1 0
41 11 1 0
42 11 1 0
43 12 1 0
44 13 1 0
45 14 1 0
46 18 1 0
47 20 1 0
48 20 1 0
49 21 1 0
50 30 1 0
M END
> <ligand_id> (856)
84P_5UAD_A_1401
> <dft_energy> (856)
-866314.258314152
$$$$
RDKit 3D
42 43 0 0 0 0 0 0 0 0999 V2000
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1.1859 3.3004 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0129 2.0165 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1880 0.8644 -1.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8994 -0.4834 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0572 2.9056 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7484 4.1199 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2797 -2.2352 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1950 -0.8379 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2547 -0.0254 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 2 0
3 2 2 0
4 2 1 0
5 4 1 0
6 5 1 0
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8 7 1 0
9 8 1 0
9 4 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 1 0
15 2 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
22 5 1 0
23 5 1 0
24 6 1 0
25 6 1 0
26 7 1 0
27 7 1 0
28 8 1 0
29 8 1 0
9 30 1 6
31 13 1 0
32 13 1 0
33 14 1 0
34 14 1 0
35 14 1 0
36 15 1 0
37 15 1 0
38 17 1 0
39 18 1 0
40 19 1 0
41 20 1 0
42 21 1 0
M END
> <ligand_id> (857)
854_4FN2_A_300
> <dft_energy> (857)
-840110.9866330965
$$$$
RDKit 3D
39 42 0 0 0 0 0 0 0 0999 V2000
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-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
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-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
> <ligand_id> (858)
855_3HMM_A_857
> <dft_energy> (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
> <ligand_id> (859)
86D_5UFP_A_401
> <dft_energy> (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
> <ligand_id> (860)
87D_5UEW_A_501
> <dft_energy> (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
> <ligand_id> (861)
87G_5UEO_B_501
> <dft_energy> (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
> <ligand_id> (862)
87M_5UEQ_A_501
> <dft_energy> (862)
-1086443.6617914003
$$$$
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
-2.5912 -2.6836 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3160 -2.6098 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 -1.5941 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
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7 3 1 0
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9 6 1 0
14 13 2 0
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16 8 1 0
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17 6 1 0
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18 1 1 0
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42 12 1 0
43 13 1 0
44 14 1 0
45 15 1 0
46 21 1 0
47 21 1 0
48 22 1 0
49 22 1 0
50 23 1 0
51 24 1 0
M END
> <ligand_id> (863)
87P_5UER_A_501
> <dft_energy> (863)
-1042378.9864987646
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
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0.1900 -2.2242 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1650 2.5631 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 2.6685 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 6 1 0
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16 1 1 0
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19 7 1 0
20 8 1 0
21 9 1 0
22 12 1 0
23 12 1 0
24 12 1 0
25 13 1 0
26 14 1 0
27 14 1 0
M END
> <ligand_id> (864)
87V_5UET_A_501
> <dft_energy> (864)
-407705.17733770964
$$$$
RDKit 3D
55 59 0 0 0 0 0 0 0 0999 V2000
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48 28 1 0
49 28 1 0
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51 29 1 0
52 31 1 0
53 31 1 0
54 32 1 0
55 32 1 0
M END
> <ligand_id> (865)
88A_4AQC_A_2001
> <dft_energy> (865)
-1122566.2741549297
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
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29 12 1 0
30 12 1 0
31 13 1 0
M END
> <ligand_id> (866)
88P_5UEP_A_501
> <dft_energy> (866)
-468931.0659819615
$$$$
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
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31 14 1 0
32 15 1 0
33 16 1 0
M END
> <ligand_id> (867)
88S_4AJJ_B_1332
> <dft_energy> (867)
-774396.6242847079
$$$$
RDKit 3D
39 40 0 0 0 0 0 0 0 0999 V2000
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-2.3928 -2.0301 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8223 0.6474 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0285 -0.8465 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
4 1 1 0
6 2 1 0
7 5 2 0
7 3 1 0
8 6 2 0
8 5 1 0
12 9 1 0
13 10 1 0
14 13 1 0
15 9 2 0
15 6 1 0
16 11 1 0
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17 10 1 0
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23 1 1 0
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30 12 1 0
31 12 1 0
32 12 1 0
33 13 1 0
34 13 1 0
35 14 1 0
36 14 1 0
37 16 1 0
38 17 1 0
39 18 1 0
M END
> <ligand_id> (868)
88W_4AJL_C_1336
> <dft_energy> (868)
-823762.11377344
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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-2.6012 2.2510 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6426 1.9598 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3985 3.0818 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4175 2.5915 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 1.9828 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1830 1.9372 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7487 2.5320 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 6 1 0
15 5 1 0
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17 1 1 0
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21 7 1 0
22 8 1 0
23 9 1 0
24 10 1 0
25 13 1 0
26 13 1 0
27 13 1 0
28 14 1 0
29 15 1 0
30 15 1 0
M END
> <ligand_id> (869)
88Y_5UEV_A_501
> <dft_energy> (869)
-432382.39989339776
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
5.7761 -0.4037 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6697 -0.5521 -0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4808 0.0272 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2690 0.7285 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0193 1.2566 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 1.0859 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3103 1.6259 0.6528 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3643 3.0628 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5676 1.6159 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7532 0.9428 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7414 1.4812 -1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8617 -2.4951 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8862 -3.2556 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.5958 -0.8623 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0685 0.8683 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8720 1.7780 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2065 3.3253 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 3.3958 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4666 3.5839 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7646 -2.9361 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0125 -3.2271 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 -0.8131 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3640 0.2683 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8525 -1.1573 -2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4915 -1.3284 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
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19 14 1 0
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22 21 1 0
23 1 1 0
24 1 1 0
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27 5 1 0
28 8 1 0
29 8 1 0
30 8 1 0
31 10 1 0
32 15 1 0
33 16 1 0
34 17 1 0
35 18 1 0
36 20 1 0
37 22 1 0
38 22 1 0
M END
> <ligand_id> (870)
890_5XKG_B_504
> <dft_energy> (870)
-623310.7590043801
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
3.2559 0.6321 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 1.6216 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8034 0.9705 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8184 -1.0905 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8881 -1.4254 -1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6618 -0.6475 -0.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3984 -0.1405 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3062 -0.3273 -1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 0.2471 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9337 1.0002 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 1.5862 0.4828 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3191 3.0266 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4826 0.9486 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7804 1.5241 -1.1155 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6200 -0.4840 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0321 1.1907 1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.9363 -1.7168 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2614 -2.3224 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3911 -0.9094 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6178 3.3418 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2083 -4.2859 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1528 -3.2161 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2150 -0.8253 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9501 1.7544 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0743 0.3617 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 2 0
7 6 1 0
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21 1 1 0
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25 6 1 0
26 6 1 0
27 6 1 0
28 9 1 0
29 10 1 0
30 13 1 0
31 13 1 0
32 13 1 0
33 17 1 0
34 18 1 0
35 19 1 0
36 21 1 0
37 22 1 0
M END
> <ligand_id> (871)
89C_5XKH_B_504
> <dft_energy> (871)
-635784.8166611776
$$$$
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
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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
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1.8023 -0.6385 -3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9893 2.8633 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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6 3 2 0
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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
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20 19 1 0
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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
> <ligand_id> (872)
89G_5UEZ_A_501
> <dft_energy> (872)
-647218.1077077565
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
-2.0478 -1.2543 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2338 0.5150 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4389 -0.2858 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0744 1.0960 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 -0.1564 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8118 -0.1271 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 -0.5871 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6090 0.3632 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7036 1.1183 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6463 -2.5643 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5742 3.5419 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6628 1.9964 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8740 -3.3175 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 -2.7478 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 -2.5795 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2072 4.2977 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2782 3.7988 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1095 3.5499 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9879 2.1445 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
3 1 2 0
5 3 1 0
6 4 1 0
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8 1 1 0
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10 5 1 0
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13 5 2 0
14 13 1 0
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14 6 1 0
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16 6 2 0
17 1 1 0
18 2 1 0
19 4 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 11 1 0
24 11 1 0
25 11 1 0
26 12 1 0
27 12 1 0
28 12 1 0
29 15 1 0
M END
> <ligand_id> (873)
89J_5UF0_A_501
> <dft_energy> (873)
-442433.288751098
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
0.8950 1.9283 -0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6054 0.6634 -0.5465 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.1002 -1.5341 0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6758 0.0597 0.0519 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8896 0.5372 1.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9374 0.3292 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0492 -0.3125 -0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 1.9988 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5364 0.7033 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6903 -1.8869 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7152 -1.9891 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 1.4259 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8220 -0.0577 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0918 1.4176 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0689 -0.0944 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 3 1 0
6 5 1 0
7 6 1 0
7 2 1 0
7 8 1 1
9 7 1 0
10 9 1 0
11 1 1 0
2 12 1 6
13 6 1 0
14 6 1 0
15 8 1 0
16 9 1 0
17 9 1 0
18 10 1 0
M END
> <ligand_id> (874)
89Y_5UHZ_A_402
> <dft_energy> (874)
-358846.6012841381
$$$$
RDKit 3D
52 56 0 0 0 0 0 0 0 0999 V2000
3.9078 -3.2241 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3690 -2.5329 0.0243 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3621 4.0889 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9183 2.7136 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 2.1998 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1113 0.5731 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7302 -0.7297 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1657 4.7653 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 8 1 0
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12 11 1 0
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14 13 1 0
14 1 2 0
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16 15 2 0
16 12 1 0
17 2 1 0
18 5 1 0
18 3 2 0
19 3 1 0
20 19 2 0
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22 20 1 0
22 7 1 0
23 7 1 0
25 11 2 0
25 10 1 0
26 24 1 0
26 23 1 0
27 11 1 0
27 9 1 0
28 18 1 0
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29 23 2 0
30 24 2 0
31 21 1 0
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32 24 1 0
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7 38 1 6
39 8 1 0
40 8 1 0
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42 13 1 0
43 14 1 0
44 15 1 0
45 16 1 0
46 17 1 0
47 17 1 0
48 19 1 0
49 21 1 0
50 22 1 0
51 22 1 0
52 26 1 0
M END
> <ligand_id> (875)
8A7_5UGM_B_501
> <dft_energy> (875)
-1339416.5902148376
$$$$
RDKit 3D
28 27 0 0 0 0 0 0 0 0999 V2000
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-1.8104 -1.0158 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8489 1.1256 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 1 0
11 10 1 0
11 3 1 0
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13 1 1 0
14 1 1 0
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20 6 1 0
21 7 1 0
22 7 1 0
23 8 1 0
24 8 1 0
25 9 1 0
26 9 1 0
27 10 1 0
28 10 1 0
M CHG 2 1 1 3 -1
M END
> <ligand_id> (876)
8AC_3QXX_A_221
> <dft_energy> (876)
-326634.5438601822
$$$$
RDKit 3D
41 42 0 0 0 0 0 0 0 0999 V2000
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2.6487 2.3095 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2726 0.1236 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 12 1 0
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20 1 1 0
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24 5 1 0
25 5 1 0
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27 6 1 0
28 7 1 0
29 11 1 0
30 11 1 0
31 11 1 0
32 14 1 0
33 14 1 0
34 14 1 0
35 15 1 0
36 15 1 0
37 16 1 0
38 17 1 0
39 19 1 0
40 19 1 0
41 19 1 0
M END
> <ligand_id> (877)
8CB_6E6M_A_201
> <dft_energy> (877)
-509571.94568476966
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
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19 15 1 0
20 1 1 0
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22 3 1 0
23 4 1 0
24 6 1 0
25 10 1 0
26 11 1 0
27 12 1 0
28 13 1 0
29 15 1 0
30 19 1 0
M END
> <ligand_id> (878)
8ET_5MZL_A_401
> <dft_energy> (878)
-513484.72049850243
$$$$
RDKit 3D
53 56 0 0 0 0 0 0 0 0999 V2000
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10 9 1 0
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13 12 2 0
13 8 1 0
14 1 1 0
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24 16 1 0
24 15 1 0
24 12 1 0
25 18 1 0
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27 1 1 0
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45 16 1 0
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47 16 1 0
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18 49 1 6
50 19 1 0
51 19 1 0
52 22 1 0
53 25 1 0
M END
> <ligand_id> (879)
8F0_5XI4_A_201
> <dft_energy> (879)
-687025.0578386075
$$$$
RDKit 3D
53 56 0 0 0 0 0 0 0 0999 V2000
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-3.4577 -1.2664 -2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6926 1.6526 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3683 -1.5296 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 3.5492 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8733 -3.4098 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 8 1 0
14 1 1 0
15 14 1 0
17 2 1 0
18 3 1 0
19 17 1 0
19 2 1 0
20 18 1 0
20 4 1 0
21 7 1 0
21 6 2 0
21 5 1 0
22 20 2 0
22 6 1 0
23 17 1 0
23 14 1 0
23 11 1 0
24 16 1 0
24 15 1 0
24 12 1 0
25 18 1 0
25 9 1 0
26 15 2 0
27 1 1 0
28 1 1 0
29 1 1 0
30 2 1 0
31 2 1 0
32 3 1 0
33 3 1 0
34 3 1 0
35 4 1 0
36 5 1 0
37 6 1 0
38 7 1 0
39 7 1 0
40 7 1 0
41 8 1 0
42 10 1 0
43 13 1 0
14 44 1 1
45 16 1 0
46 16 1 0
47 16 1 0
48 17 1 0
18 49 1 1
50 19 1 0
51 19 1 0
52 22 1 0
53 25 1 0
M END
> <ligand_id> (880)
8F9_5XI2_A_201
> <dft_energy> (880)
-687018.1792384291
$$$$
RDKit 3D
52 55 0 0 0 0 0 0 0 0999 V2000
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7.0600 3.1794 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9227 1.9214 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8357 2.3348 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9878 -3.6128 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7748 -3.2975 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0222 1.1072 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1923 -4.1120 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0635 -2.2821 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2569 3.1386 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8223 1.4103 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0331 2.0210 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
11 10 1 0
13 12 1 0
14 13 1 0
15 1 1 0
15 13 1 0
16 4 1 0
17 16 1 0
17 6 1 0
18 17 1 0
18 5 1 0
19 18 2 0
20 5 2 0
20 1 1 0
21 7 2 0
21 6 1 0
22 7 1 0
23 22 2 0
23 8 1 0
24 23 1 0
24 6 2 0
25 8 2 0
26 25 1 0
26 9 2 0
27 10 1 0
27 9 1 0
27 8 1 0
28 10 1 0
29 28 1 0
30 2 1 0
31 3 1 0
32 7 1 0
33 9 1 0
10 34 1 1
35 11 1 0
36 11 1 0
37 11 1 0
38 12 1 0
39 12 1 0
40 12 1 0
41 13 1 0
42 14 1 0
43 14 1 0
44 14 1 0
45 16 1 0
46 16 1 0
47 20 1 0
48 21 1 0
49 22 1 0
50 28 1 0
51 28 1 0
52 29 1 0
M END
> <ligand_id> (881)
8GY_5UOX_A_1000
> <dft_energy> (881)
-824827.3476566327
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
4.5529 0.1015 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3690 -0.1549 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6340 -1.1015 -0.1791 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9523 0.2006 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2373 0.7069 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1215 2.0837 0.1137 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8019 2.4403 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3263 3.5457 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.8897 2.7275 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5519 -2.4549 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9731 -1.8765 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 1 0
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8 2 1 0
9 8 1 0
10 9 1 0
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12 10 1 0
12 7 1 0
13 12 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 16 1 0
18 16 1 0
18 14 1 0
19 18 1 0
20 19 1 0
21 3 1 0
22 5 1 0
23 5 1 0
24 9 1 0
13 25 1 1
26 15 1 0
27 15 1 0
16 28 1 6
29 17 1 0
18 30 1 1
31 19 1 0
32 19 1 0
33 20 1 0
M END
> <ligand_id> (882)
8HG_1XQP_A_257
> <dft_energy> (882)
-652334.4997440279
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
2.4223 -2.8910 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6018 -0.5730 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8691 2.8723 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9440 1.1542 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5875 -1.4588 0.5636 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 0.7045 0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2662 1.1266 0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.2297 -4.5378 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5087 -3.0297 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2628 -3.2285 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5127 -1.0866 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0842 3.0069 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 4 1 0
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17 5 1 0
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19 1 1 0
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22 4 1 0
23 6 1 0
24 7 1 0
25 8 1 0
26 9 1 0
27 10 1 0
28 10 1 0
29 10 1 0
30 11 1 0
31 14 1 0
M END
> <ligand_id> (883)
8HH_5N1X_D_201
> <dft_energy> (883)
-487889.6586013333
$$$$
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
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-8.9996 -0.4510 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7051 1.2862 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8432 1.0561 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3521 3.1367 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5282 1.4920 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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6 5 1 0
8 1 1 0
11 9 1 0
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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
> <ligand_id> (884)
8HV_5UPF_B_501
> <dft_energy> (884)
-891687.447052667
$$$$
RDKit 3D
53 56 0 0 0 0 0 0 0 0999 V2000
4.7212 0.7232 -1.0178 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 1.4191 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4436 1.6243 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7061 1.9918 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 2 1 0
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6 1 1 0
12 11 1 0
13 12 2 0
15 5 2 0
16 7 1 0
16 6 1 0
17 7 1 0
18 17 1 0
18 9 2 0
19 9 1 0
19 8 2 0
20 17 2 0
20 8 1 0
21 2 1 0
22 21 2 0
23 22 1 0
23 4 2 0
24 23 1 0
25 24 1 0
26 25 2 0
27 25 1 0
27 14 1 0
27 10 1 0
28 13 1 0
28 14 2 0
29 28 1 0
29 10 2 0
30 29 1 0
30 11 2 0
31 1 1 0
32 3 1 0
33 4 1 0
34 6 1 0
35 6 1 0
36 7 1 0
37 7 1 0
38 8 1 0
39 9 1 0
40 10 1 0
41 11 1 0
42 12 1 0
43 13 1 0
44 14 1 0
45 16 1 0
46 16 1 0
47 18 1 0
48 19 1 0
49 20 1 0
50 21 1 0
51 22 1 0
52 24 1 0
53 30 1 0
M END
> <ligand_id> (885)
8HY_5UPE_B_501
> <dft_energy> (885)
-804556.8072046905
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
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7.9327 1.5838 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2531 3.0362 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
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8 4 2 0
9 4 1 0
10 9 2 0
10 2 1 0
11 6 2 0
11 1 1 0
13 12 1 0
13 11 1 0
14 5 2 0
14 3 1 0
15 9 1 0
16 5 1 0
17 1 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 17 1 0
23 20 1 0
24 23 2 0
25 23 1 0
26 25 1 0
27 2 1 0
28 3 1 0
29 4 1 0
30 8 1 0
31 10 1 0
32 12 1 0
33 12 1 0
34 12 1 0
35 13 1 0
36 13 1 0
37 15 1 0
38 16 1 0
39 16 1 0
40 18 1 0
41 19 1 0
42 22 1 0
43 25 1 0
44 26 1 0
45 26 1 0
46 26 1 0
M END
> <ligand_id> (886)
8JP_5UQX_A_601
> <dft_energy> (886)
-718172.0897653868
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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0.8876 2.1720 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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11 5 1 0
12 11 1 0
13 12 1 0
14 13 2 0
15 13 2 0
16 13 1 0
17 16 1 0
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20 19 2 0
21 20 1 0
22 20 1 0
23 22 2 0
23 17 1 0
24 1 1 0
25 1 1 0
26 2 1 0
27 2 1 0
28 3 1 0
29 5 1 0
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31 10 1 0
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
36 19 1 0
37 21 1 0
38 21 1 0
39 21 1 0
40 22 1 0
41 23 1 0
M END
> <ligand_id> (887)
8KM_5UR6_A_207
> <dft_energy> (887)
-850650.5710181058
$$$$
RDKit 3D
43 44 0 0 0 0 0 0 0 0999 V2000
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2.1165 2.5398 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 8 1 0
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12 11 1 0
13 12 1 0
14 13 2 0
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16 13 1 0
17 16 1 0
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23 22 2 0
23 17 1 0
24 1 1 0
25 1 1 0
26 1 1 0
27 2 1 0
28 2 1 0
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30 9 1 0
31 9 1 0
32 9 1 0
33 10 1 0
34 12 1 0
35 16 1 0
36 16 1 0
37 18 1 0
38 19 1 0
39 21 1 0
40 21 1 0
41 21 1 0
42 22 1 0
43 23 1 0
M END
> <ligand_id> (888)
8KP_5UR5_A_207
> <dft_energy> (888)
-851432.160473957
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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10 6 1 0
10 4 1 0
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14 13 1 0
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31 6 1 0
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33 11 1 0
34 11 1 0
35 12 1 0
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37 14 1 0
38 15 1 0
39 16 1 0
40 17 1 0
41 20 1 0
42 21 1 0
43 22 1 0
44 23 1 0
M END
> <ligand_id> (889)
8KV_5UPV_A_602
> <dft_energy> (889)
-706693.0274319076
$$$$
RDKit 3D
45 49 0 0 0 0 0 0 0 0999 V2000
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3.3571 -1.9846 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3591 -0.3205 -3.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 -0.6175 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9496 3.1755 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4135 3.0774 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6230 0.9788 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5881 -1.4020 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3186 -3.3845 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8551 -3.2517 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 1 0
6 5 1 0
7 5 1 0
8 7 2 0
9 7 1 0
10 9 1 0
11 9 1 0
11 4 2 0
12 11 1 0
13 12 2 0
13 2 1 0
14 13 1 0
15 14 1 0
16 15 2 0
17 15 1 0
18 17 2 0
19 17 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 18 1 0
23 22 1 0
24 23 2 0
25 24 1 0
26 25 2 0
26 18 1 0
27 26 1 0
27 14 1 0
28 27 2 0
29 1 1 0
30 1 1 0
31 1 1 0
32 3 1 0
33 6 1 0
34 6 1 0
35 6 1 0
36 10 1 0
37 10 1 0
38 10 1 0
39 12 1 0
40 19 1 0
41 20 1 0
42 21 1 0
43 23 1 0
44 24 1 0
45 25 1 0
M END
> <ligand_id> (890)
8LW_5N49_B_701
> <dft_energy> (890)
-777781.325431108
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
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1.7504 1.1754 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 1.5473 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5436 3.7911 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5414 -1.6756 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8298 -3.6956 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4379 -2.4482 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6024 -1.3546 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8432 0.0403 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8935 0.3772 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5121 -1.2423 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 7 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
22 21 1 0
23 22 2 0
24 22 1 0
24 14 1 0
25 1 1 0
26 2 1 0
27 3 1 0
28 4 1 0
7 29 1 6
30 8 1 0
31 8 1 0
32 8 1 0
33 9 1 0
34 12 1 0
35 12 1 0
36 13 1 0
37 13 1 0
38 17 1 0
39 18 1 0
40 19 1 0
41 20 1 0
42 24 1 0
M END
> <ligand_id> (891)
8ME_4GV0_A_601
> <dft_energy> (891)
-669568.4223500517
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
0.3638 0.2347 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9230 -1.0488 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2867 -1.2313 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1422 -0.1300 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 1.1531 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2355 1.3279 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7950 1.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4562 -0.0009 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 -1.1350 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0519 -0.4284 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0603 0.4770 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7197 -2.2190 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2618 2.0118 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8280 2.3283 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3040 -1.7551 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4684 -0.7429 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3048 -1.7550 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8664 -1.4917 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3610 1.5189 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9570 0.4839 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 7 2 0
9 8 1 0
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11 10 2 0
11 1 1 0
12 4 1 0
13 2 1 0
14 3 1 0
15 5 1 0
16 6 1 0
17 9 1 0
18 9 1 0
19 9 1 0
20 10 1 0
21 11 1 0
22 12 1 0
M END
> <ligand_id> (892)
8MK_5N4Z_A_401
> <dft_energy> (892)
-337531.1308615673
$$$$
RDKit 3D
24 26 0 0 0 0 0 0 0 0999 V2000
-0.6111 -0.6149 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6527 0.3225 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6117 1.2907 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4278 -0.9864 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0295 -1.3126 0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2316 -0.6375 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9029 0.7033 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3394 -1.1153 0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5350 0.8650 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7291 1.9864 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9740 -0.4249 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 1.7950 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1476 -0.9562 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1973 0.6059 0.0460 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1651 -1.5949 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1483 -2.0337 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7091 -2.9633 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 2.3535 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9597 -2.3149 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5886 1.4381 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1516 2.9785 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2855 2.6595 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
5 3 2 0
6 4 1 0
8 7 1 0
9 8 1 0
10 8 2 0
11 9 1 0
12 11 1 0
13 11 2 0
13 7 1 0
13 1 1 0
14 12 2 0
14 2 1 0
15 6 2 0
15 3 1 0
16 6 1 0
16 5 1 0
17 1 1 0
18 4 1 0
19 4 1 0
20 5 1 0
21 7 1 0
22 9 1 0
23 12 1 0
24 14 1 0
M END
> <ligand_id> (893)
8MZ_5N4U_A_401
> <dft_energy> (893)
-677019.0179560522
$$$$
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
2.5735 -0.4751 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3265 1.9204 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4421 0.0820 1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4418 0.7178 2.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4852 -0.7807 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6825 0.0037 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2020 1.4943 2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9942 0.7473 3.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 -0.2598 2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0503 1.6552 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3177 2.4074 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8367 -4.1488 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6136 -1.2096 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0131 4.0965 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8534 -1.8350 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 3 2 0
8 7 2 0
8 4 1 0
12 10 1 0
14 13 1 0
15 7 1 0
15 1 2 0
16 2 1 0
17 13 2 0
17 3 1 0
18 14 2 0
18 6 1 0
19 4 2 0
19 1 1 0
20 16 2 0
21 16 1 0
21 9 2 0
21 6 1 0
22 20 1 0
23 20 1 0
23 5 1 0
24 22 1 0
24 11 1 0
24 9 1 0
25 17 1 0
26 22 2 0
29 18 1 0
29 7 1 0
30 19 1 0
31 8 1 0
32 28 2 0
32 27 2 0
32 25 1 0
32 12 1 0
33 1 1 0
34 2 1 0
35 3 1 0
36 4 1 0
37 5 1 0
38 9 1 0
39 10 1 0
40 10 1 0
41 10 1 0
42 11 1 0
43 11 1 0
44 11 1 0
45 12 1 0
46 12 1 0
47 13 1 0
48 14 1 0
49 15 1 0
50 23 1 0
51 25 1 0
M END
> <ligand_id> (894)
8NG_5UVW_A_201
> <dft_energy> (894)
-1201002.5674240298
$$$$
RDKit 3D
48 51 0 0 0 0 0 0 0 0999 V2000
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3.4059 -2.2806 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7251 -1.3462 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0215 3.7398 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 -0.9105 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5783 0.3821 -3.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6478 1.2827 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9142 2.6884 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8225 -0.4262 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4289 -1.8217 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4464 -0.1545 3.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9272 0.6164 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2297 3.9630 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7962 -1.5703 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 2 0
6 5 2 0
7 1 1 0
8 4 1 0
13 12 1 0
13 2 2 0
14 12 2 0
14 3 1 0
15 7 2 0
16 5 1 0
17 15 1 0
17 8 2 0
18 3 2 0
18 2 1 0
19 16 2 0
20 17 1 0
20 16 1 0
20 9 2 0
21 19 1 0
22 19 1 0
22 6 1 0
23 21 1 0
23 10 1 0
23 9 1 0
24 7 1 0
25 21 2 0
28 18 1 0
28 8 1 0
29 26 2 0
29 27 2 0
29 24 1 0
29 11 1 0
30 1 1 0
31 2 1 0
32 3 1 0
33 4 1 0
34 5 1 0
35 6 1 0
36 9 1 0
37 10 1 0
38 10 1 0
39 10 1 0
40 11 1 0
41 11 1 0
42 11 1 0
43 12 1 0
44 13 1 0
45 14 1 0
46 15 1 0
47 22 1 0
48 24 1 0
M END
> <ligand_id> (895)
8NM_5UVX_B_501
> <dft_energy> (895)
-1051693.9253000107
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
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1.6581 -0.8241 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3513 2.8203 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 3 2 0
8 7 1 0
8 6 1 0
10 1 1 0
11 3 1 0
11 2 2 0
12 10 2 0
12 4 1 0
13 2 1 0
14 5 1 0
14 4 2 0
15 13 2 0
15 6 1 0
16 8 2 0
17 9 1 0
17 7 2 0
18 17 1 0
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19 9 1 0
20 9 2 0
21 15 1 0
21 14 1 0
22 1 1 0
23 2 1 0
24 3 1 0
25 4 1 0
26 5 1 0
27 7 1 0
28 10 1 0
29 11 1 0
30 12 1 0
31 13 1 0
32 16 1 0
33 18 1 0
34 18 1 0
35 18 1 0
36 19 1 0
M END
> <ligand_id> (896)
8NP_5UVZ_A_501
> <dft_energy> (896)
-565253.4270525653
$$$$
RDKit 3D
51 55 0 0 0 0 0 0 0 0999 V2000
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-0.8342 1.3248 2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4952 0.6149 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8023 0.8263 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6633 -1.6844 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 -1.5800 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 1 0
6 5 1 0
8 1 1 0
11 10 1 0
11 8 2 0
12 2 1 0
14 1 1 0
15 13 2 0
15 10 1 0
15 3 1 0
16 14 2 0
16 11 1 0
16 7 1 0
17 13 1 0
17 12 2 0
18 10 2 0
19 8 1 0
20 6 1 0
20 5 1 0
22 21 1 0
23 7 1 0
23 4 1 0
23 3 1 0
24 19 1 0
24 18 1 0
24 9 1 0
25 19 2 0
28 27 2 0
28 26 2 0
28 22 1 0
28 17 1 0
29 1 1 0
30 2 1 0
31 4 1 0
32 4 1 0
33 5 1 0
34 6 1 0
35 6 1 0
36 7 1 0
37 7 1 0
38 9 1 0
39 9 1 0
40 9 1 0
41 12 1 0
42 13 1 0
43 14 1 0
44 18 1 0
45 20 1 0
46 20 1 0
47 21 1 0
48 21 1 0
49 21 1 0
50 22 1 0
51 22 1 0
M END
> <ligand_id> (897)
8NS_5UVV_B_501
> <dft_energy> (897)
-1005943.8796308035
$$$$
RDKit 3D
50 53 0 0 0 0 0 0 0 0999 V2000
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16 15 2 0
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20 18 1 0
21 6 1 0
21 2 1 0
22 19 1 0
22 15 1 0
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27 26 2 0
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27 14 1 0
27 10 1 0
28 1 1 0
29 2 1 0
30 8 1 0
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33 9 1 0
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36 10 1 0
37 11 1 0
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41 17 1 0
42 17 1 0
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44 19 1 0
45 19 1 0
46 19 1 0
47 20 1 0
48 20 1 0
49 21 1 0
50 23 1 0
M END
> <ligand_id> (898)
8O1_5UVS_A_501
> <dft_energy> (898)
-982028.5446252744
$$$$
RDKit 3D
51 55 0 0 0 0 0 0 0 0999 V2000
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2.9462 0.9080 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
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36 11 1 0
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38 13 1 0
39 14 1 0
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44 19 1 0
45 20 1 0
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47 20 1 0
48 21 1 0
49 21 1 0
50 21 1 0
51 22 1 0
M END
> <ligand_id> (899)
8O4_5UVU_A_501
> <dft_energy> (899)
-1005949.9967331599
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
2.6371 2.2933 0.5256 O 0 0 0 0 0 0 0 0 0 0 0 0
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11 10 1 0
11 7 1 0
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15 14 1 0
16 14 1 0
17 16 1 0
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21 20 1 0
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21 23 1 6
24 21 1 0
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33 10 1 0
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40 19 1 0
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42 25 1 0
43 26 1 0
44 27 1 0
45 29 1 0
46 29 1 0
47 29 1 0
M CHG 2 23 -1 27 1
M END
> <ligand_id> (900)
8OS_5V0K_A_102
> <dft_energy> (900)
-1127447.297140877
$$$$
RDKit 3D
57 60 0 0 0 0 0 0 0 0999 V2000
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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
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3.8097 0.1588 -1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
> <ligand_id> (901)
8PZ_5N82_A_503
> <dft_energy> (901)
-1284590.957956953
$$$$
RDKit 3D
52 57 0 0 0 0 0 0 0 0999 V2000
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3.1085 0.8755 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8045 1.1009 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2757 4.6368 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1739 -2.9034 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2577 -3.5071 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6435 -2.5400 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8622 2.4788 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0151 -3.1790 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9276 3.2154 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0571 3.7861 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9015 1.5363 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4321 2.0990 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4031 -3.4644 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5648 -2.5650 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0
8 7 2 0
9 8 1 0
13 10 1 0
13 9 2 0
14 2 1 0
15 14 1 0
16 10 2 0
16 7 1 0
17 15 2 0
17 5 1 0
18 14 2 0
18 1 1 0
19 12 1 0
20 15 1 0
20 6 1 0
21 12 1 0
22 21 1 0
22 12 1 0
23 16 1 0
23 1 1 0
24 4 1 0
24 2 2 0
25 4 2 0
26 25 1 0
26 3 1 0
26 2 1 0
27 19 1 0
27 6 1 0
27 5 1 0
28 3 2 0
29 19 2 0
30 11 1 0
30 9 1 0
31 22 1 0
32 22 1 0
33 18 1 0
33 17 1 0
34 4 1 0
35 5 1 0
36 5 1 0
37 6 1 0
38 6 1 0
39 7 1 0
40 8 1 0
41 10 1 0
42 11 1 0
43 11 1 0
44 11 1 0
12 45 1 6
46 13 1 0
47 20 1 0
48 20 1 0
49 21 1 0
50 21 1 0
51 23 1 0
52 23 1 0
M END
> <ligand_id> (902)
8Q7_5UWF_D_801
> <dft_energy> (902)
-1222519.3937557924
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
-1.5856 -3.6845 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5625 -1.6483 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0232 0.4332 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8717 2.1173 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1881 2.1412 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7911 0.5089 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1252 2.6627 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1048 -0.3229 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 -1.4261 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0649 2.3433 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 3.0873 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9755 2.0446 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1663 3.0246 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5676 3.1243 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6356 3.0221 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2068 2.9659 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1208 0.7203 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6856 0.7258 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 -2.4423 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0245 1.1476 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5679 -3.7067 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5507 -1.4853 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 8 1 0
10 9 1 0
12 11 1 0
12 8 1 0
13 7 2 0
14 7 1 0
15 14 2 0
16 7 1 0
16 6 1 0
17 14 1 0
17 5 1 0
17 4 1 0
18 15 1 0
18 4 2 0
18 3 1 0
19 3 1 0
19 1 2 0
20 3 2 0
20 2 1 0
21 2 2 0
21 1 1 0
22 8 1 0
22 2 1 0
23 11 1 0
23 10 1 0
24 1 1 0
25 4 1 0
26 5 1 0
27 5 1 0
28 6 1 0
29 6 1 0
30 8 1 0
31 9 1 0
32 9 1 0
33 10 1 0
34 10 1 0
35 11 1 0
36 11 1 0
37 12 1 0
38 12 1 0
39 15 1 0
40 16 1 0
41 19 1 0
42 22 1 0
M END
> <ligand_id> (903)
8QB_5NHV_A_402
> <dft_energy> (903)
-656444.7116509266
$$$$
RDKit 3D
54 57 0 0 0 0 0 0 0 0999 V2000
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2.5312 -0.7557 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1994 0.5056 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3138 2.7366 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3142 0.6192 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6882 -2.0256 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1846 -2.7264 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1036 4.2977 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2406 2.8517 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9136 2.0239 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
7 6 2 0
9 5 1 0
10 5 2 0
11 10 1 0
11 2 2 0
12 4 1 0
12 3 1 0
13 6 1 0
13 4 1 0
14 1 1 0
15 9 1 0
15 8 1 0
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18 17 1 0
18 14 1 0
18 12 1 0
19 8 1 0
20 8 2 0
21 9 2 0
21 2 1 0
22 4 2 0
23 17 1 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
28 27 1 0
29 28 1 0
30 29 1 0
31 30 1 0
32 30 1 0
33 30 1 0
34 28 2 0
34 24 1 0
35 1 1 0
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38 3 1 0
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44 14 1 0
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18 46 1 6
47 19 1 0
48 19 1 0
49 21 1 0
50 23 1 0
51 25 1 0
52 26 1 0
53 27 1 0
54 34 1 0
M END
> <ligand_id> (904)
8RW_5NAR_A_302
> <dft_energy> (904)
-1082986.9127756166
$$$$
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
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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
> <ligand_id> (905)
8RZ_5NAW_A_301
> <dft_energy> (905)
-1106893.6356045634
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
1.2728 -0.7694 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9183 -0.8527 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4542 0.8739 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5190 1.4849 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9433 0.3499 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4955 -2.0424 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7565 -1.6424 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9641 -0.8959 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8548 0.8607 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 2.8992 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3348 -1.0560 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8093 1.0970 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 1 2 0
8 2 1 0
9 3 1 0
10 4 1 0
11 5 1 0
11 1 1 0
12 6 1 0
2 13 1 1
3 14 1 6
4 15 1 6
5 16 1 6
17 6 1 0
18 6 1 0
19 8 1 0
20 9 1 0
21 10 1 0
22 12 1 0
M END
> <ligand_id> (906)
8S0_5YAP_B_402
> <dft_energy> (906)
-430762.50603814976
$$$$
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
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0.0574 0.8221 -1.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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-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
> <ligand_id> (907)
8S5_5NBA_A_301
> <dft_energy> (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
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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
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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
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-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
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-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
> <ligand_id> (908)
8SL_5YAW_B_201
> <dft_energy> (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
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-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
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2.9099 0.2127 -2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2487 -1.0020 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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4.2564 1.2364 2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (909)
8TK_5NCY_A_1104
> <dft_energy> (909)
-1012772.6606246787
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
2.4948 0.3740 1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6299 0.0029 -0.0333 S 0 0 0 0 0 6 0 0 0 0 0 0
1.2146 -0.8356 -0.3508 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.3333 1.0050 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5606 0.8927 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
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6 5 1 0
7 6 1 0
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M END
> <ligand_id> (910)
8U3_5YE8_A_501
> <dft_energy> (910)
-674277.3304912298
$$$$
RDKit 3D
30 30 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 13 1 15 -1
M END
> <ligand_id> (911)
8V0_5YF1_B_502
> <dft_energy> (911)
-499847.2483163002
$$$$
RDKit 3D
56 59 0 0 0 0 0 0 0 0999 V2000
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56 28 1 0
M END
> <ligand_id> (912)
8W8_5NFT_A_804
> <dft_energy> (912)
-1101781.6175122235
$$$$
RDKit 3D
40 41 0 0 0 0 0 0 0 0999 V2000
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35 15 1 0
36 18 1 0
37 18 1 0
38 18 1 0
39 21 1 0
40 22 1 0
M END
> <ligand_id> (913)
8WB_5NFZ_B_501
> <dft_energy> (913)
-649704.8747567232
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (914)
8WO_5YJI_A_302
> <dft_energy> (914)
-359184.6589585043
$$$$
RDKit 3D
19 20 0 0 0 0 0 0 0 0999 V2000
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16 8 1 0
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18 8 1 0
19 12 1 0
M END
> <ligand_id> (915)
8WT_5NGR_A_201
> <dft_energy> (915)
-568056.2293822909
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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31 17 1 0
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M END
> <ligand_id> (916)
8WW_5NGS_A_201
> <dft_energy> (916)
-737832.3285513598
$$$$
RDKit 3D
26 28 0 0 0 0 0 0 0 0999 V2000
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-4.2005 -2.4403 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9637 0.1738 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7406 -3.0615 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 -3.7535 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9995 2.1951 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
4 3 1 0
5 4 2 0
6 5 1 0
6 1 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
11 7 1 0
12 1 1 0
13 12 1 0
14 13 1 0
15 13 2 0
15 2 1 0
16 4 1 0
16 2 2 0
17 3 1 0
18 3 1 0
19 3 1 0
20 5 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 14 1 0
25 14 1 0
26 16 1 0
M END
> <ligand_id> (917)
8WZ_5NGT_A_201
> <dft_energy> (917)
-454159.8255549092
$$$$
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
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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
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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
> <ligand_id> (918)
8X5_5NHF_A_402
> <dft_energy> (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
> <ligand_id> (919)
8XB_5NHL_A_402
> <dft_energy> (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
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-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
> <ligand_id> (920)
8XE_5NHJ_A_403
> <dft_energy> (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
> <ligand_id> (921)
8XH_5NHH_A_404
> <dft_energy> (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
> <ligand_id> (922)
8XK_5NHP_A_403
> <dft_energy> (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
> <ligand_id> (923)
8XT_5NHY_A_201
> <dft_energy> (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
> <ligand_id> (924)
8XX_5YOU_A_201
> <dft_energy> (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
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-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
> <ligand_id> (925)
8Y4_5V79_A_301
> <dft_energy> (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
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-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
> <ligand_id> (926)
8YH_5NIO_A_301
> <dft_energy> (926)
-387551.2375967822
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
-2.0758 -3.2668 0.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3894 -1.8138 -1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6835 -2.4080 -0.4063 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 -2.0502 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4794 -2.4596 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7828 -2.0196 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2551 -1.2727 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5685 -0.8579 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 -1.1884 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 -0.5713 0.0693 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2302 0.0447 -1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5953 0.4363 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7276 1.6861 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4107 2.0888 -0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2486 1.8076 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5618 0.8867 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8072 -0.0563 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6747 0.7189 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1720 0.1420 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3388 3.4052 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 4 1 0
8 7 2 0
9 8 1 0
9 6 2 0
10 9 1 0
11 10 1 0
12 10 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 14 1 0
17 16 2 0
18 17 1 0
19 18 1 0
20 19 1 0
21 20 1 0
22 21 1 0
22 18 2 0
23 22 1 0
24 23 2 0
24 16 1 0
25 5 1 0
26 6 1 0
27 7 1 0
28 8 1 0
10 29 1 1
30 11 1 0
31 12 1 0
32 12 1 0
33 13 1 0
34 17 1 0
35 20 1 0
36 20 1 0
37 23 1 0
38 24 1 0
M CHG 2 2 -1 3 1
M END
> <ligand_id> (927)
8YW_5NJ0_A_301
> <dft_energy> (927)
-740267.9471251593
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
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3.4403 0.7421 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7979 2.1522 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
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6 5 2 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
11 6 1 0
12 11 2 0
12 3 1 0
13 1 1 0
14 2 1 0
15 2 1 0
16 4 1 0
17 5 1 0
18 8 1 0
19 8 1 0
20 9 1 0
21 9 1 0
22 12 1 0
M END
> <ligand_id> (928)
8ZE_4LM2_A_900
> <dft_energy> (928)
-360828.6903210571
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
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2.5487 0.1804 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0739 -0.0184 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4643 -1.2623 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9084 -1.3694 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1104 1.0081 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2676 1.1066 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8724 -1.7265 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2857 -0.7885 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0573 -2.1524 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 -2.3245 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9288 0.2235 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7824 1.1483 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7921 1.3545 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7014 1.9031 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7454 2.0692 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 2 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 1 0
10 7 1 0
11 10 2 0
11 4 1 0
12 3 1 0
13 3 1 0
14 5 1 0
15 6 1 0
16 9 1 0
17 9 1 0
18 9 1 0
19 10 1 0
20 11 1 0
M END
> <ligand_id> (929)
8ZX_5YQH_A_503
> <dft_energy> (929)
-323692.6921604718
$$$$
RDKit 3D
49 52 0 0 0 0 0 0 0 0999 V2000
-0.3814 0.7375 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5473 1.7062 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 1.3110 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0461 3.0840 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1669 3.9606 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4441 1.1680 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 1.1350 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0823 3.4946 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0623 2.9875 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3305 5.0246 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3544 3.7293 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 3.6251 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3726 4.1285 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9093 -3.6878 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3854 -3.3431 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 -3.8825 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6910 -2.7861 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2823 -3.1043 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 1 1 0
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9 7 1 0
10 7 1 0
11 10 2 0
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13 12 1 0
14 12 2 0
15 14 1 0
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16 10 1 0
16 1 1 0
17 3 1 0
18 17 1 0
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20 19 1 0
21 20 1 0
21 17 1 0
22 5 2 0
22 4 1 0
23 22 1 0
24 23 1 0
25 24 1 0
26 25 1 0
27 26 1 0
28 27 1 0
28 23 1 0
29 2 1 0
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31 13 1 0
32 13 1 0
33 15 1 0
34 18 1 0
35 18 1 0
36 19 1 0
37 19 1 0
38 20 1 0
39 20 1 0
40 21 1 0
41 21 1 0
42 24 1 0
43 24 1 0
44 25 1 0
45 25 1 0
46 27 1 0
47 27 1 0
48 28 1 0
49 28 1 0
M END
> <ligand_id> (930)
918_5M8G_B_501
> <dft_energy> (930)
-880283.1551851282
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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0.8524 0.2474 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6134 1.3801 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5762 2.1870 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1424 2.3185 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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12 5 1 0
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19 15 1 0
20 3 1 0
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22 7 1 0
23 10 1 0
24 10 1 0
25 10 1 0
26 11 1 0
27 12 1 0
28 16 1 0
29 17 1 0
30 18 1 0
31 19 1 0
M END
> <ligand_id> (931)
91F_4BUA_A_2163
> <dft_energy> (931)
-729407.1047219993
$$$$
RDKit 3D
62 66 0 0 0 0 0 0 0 0999 V2000
3.5118 0.7696 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9956 1.4717 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8377 1.7457 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1584 1.3422 1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 0.6471 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6503 -0.3572 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9680 -0.5878 -0.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8980 0.1808 0.7314 O 0 0 0 0 0 0 0 0 0 0 0 0
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18 17 1 0
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27 25 1 0
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29 8 1 0
30 29 1 0
31 29 1 0
32 29 1 0
33 13 2 0
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35 1 1 0
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8 40 1 6
41 10 1 0
14 42 1 6
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46 22 1 0
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49 26 1 0
50 26 1 0
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53 28 1 0
54 28 1 0
55 28 1 0
56 30 1 0
57 31 1 0
58 31 1 0
59 31 1 0
60 32 1 0
61 32 1 0
62 32 1 0
M END
> <ligand_id> (932)
923_3RIX_A_552
> <dft_energy> (932)
-987325.0075082353
$$$$
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
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-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
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3.1770 1.3698 1.9289 N 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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0.4923 -2.8889 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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-5.1045 -0.4702 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (933)
92D_5VAL_A_801
> <dft_energy> (933)
-865511.8424049156
$$$$
RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
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-0.7128 -0.1302 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7404 -0.2143 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7346 0.7271 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 -1.3505 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6925 1.6862 0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1344 1.1009 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6952 2.0011 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1551 2.2240 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 -2.2469 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5322 -2.0215 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1825 -2.3733 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3893 2.6156 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6220 1.4279 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
4 3 1 0
4 1 1 0
6 5 1 0
6 4 2 0
7 5 2 0
7 2 1 0
8 7 1 0
10 8 2 0
11 10 1 0
11 9 1 0
12 9 2 0
12 8 1 0
13 9 1 0
14 1 1 0
15 2 1 0
16 3 1 0
17 5 1 0
18 6 1 0
19 10 1 0
20 13 1 0
21 13 1 0
M END
> <ligand_id> (934)
92G_3FU3_A_710
> <dft_energy> (934)
-584299.1616445648
$$$$
RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
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-3.1741 -0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2310 1.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1244 1.9768 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5843 0.6797 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 -0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6939 0.7094 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 0.3088 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9121 1.0971 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1760 -1.0259 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5255 -1.4615 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4215 -2.9658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2134 -1.2591 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0270 -2.2476 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8173 2.8130 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7050 2.8788 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0404 -1.1041 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4958 -2.5481 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0487 -1.0798 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 1 1 0
6 5 1 0
7 6 2 0
8 7 1 0
8 4 2 0
9 8 1 0
9 5 1 0
9 3 2 0
10 7 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 1 1 0
15 2 1 0
16 4 1 0
17 5 1 0
18 6 1 0
19 13 1 0
20 13 1 0
21 13 1 0
M END
> <ligand_id> (935)
92P_3ZLS_A_1383
> <dft_energy> (935)
-381632.2723043973
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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-1.1785 -3.3758 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8053 1.7855 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2860 0.5276 0.4475 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 2.7914 0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6702 0.2074 0.7110 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3646 -0.3414 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3768 0.7716 -1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8091 -0.7360 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6183 -1.5509 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7325 -0.7255 1.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6287 -0.2375 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 1.1583 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3648 1.0936 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9278 1.6353 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8455 0.4221 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3446 -0.9486 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3237 0.0733 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8480 -1.6260 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6155 -1.2695 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1477 -1.9320 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5490 -2.3551 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7572 -0.8772 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 -0.2783 2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2862 -1.6909 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 1 1 0
6 5 2 0
6 4 1 0
7 6 1 0
8 7 2 0
9 8 1 0
9 5 1 0
10 3 1 0
11 10 1 0
12 11 1 0
12 10 1 0
13 7 1 0
14 13 1 0
15 13 2 0
16 14 1 0
17 16 1 0
18 17 1 0
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20 17 1 0
21 16 1 0
22 2 1 0
23 8 1 0
24 9 1 0
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26 11 1 0
27 11 1 0
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29 12 1 0
30 14 1 0
16 31 1 1
32 18 1 0
33 18 1 0
34 18 1 0
35 19 1 0
36 19 1 0
37 19 1 0
38 20 1 0
39 20 1 0
40 20 1 0
41 21 1 0
42 21 1 0
43 21 1 0
M END
> <ligand_id> (936)
933_4HVD_A_1202
> <dft_energy> (936)
-575952.2379926856
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
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0.4627 0.5617 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8590 -1.6949 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 -0.9562 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 -2.4447 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1077 -1.6361 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4480 0.7628 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8229 2.8171 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1076 1.7753 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6131 0.3818 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 5 1 0
7 1 1 0
8 7 1 0
8 1 1 0
9 2 1 0
10 3 1 0
11 4 1 0
12 6 1 0
1 13 1 6
2 14 1 1
3 15 1 6
4 16 1 1
5 17 1 6
18 6 1 0
19 6 1 0
7 20 1 6
21 8 1 0
22 9 1 0
23 10 1 0
24 11 1 0
25 12 1 0
M END
> <ligand_id> (937)
948_5NPE_A_910
> <dft_energy> (937)
-395703.87490639143
$$$$
RDKit 3D
47 49 0 0 0 0 0 0 0 0999 V2000
-1.6581 1.0370 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8811 1.9124 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7491 0.4855 -1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6926 -0.5413 -1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7919 -1.2180 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9646 -0.8809 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0236 0.1764 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1133 -0.2001 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0533 -1.5749 1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2532 -1.2409 2.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3386 -0.1851 2.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7710 -2.3785 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3244 -1.7790 3.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7203 0.0817 3.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 1.3252 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4185 0.4573 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 2 0
7 6 2 0
8 7 1 0
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10 9 1 0
11 5 1 0
11 1 2 0
12 11 1 0
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14 5 1 0
15 14 1 0
16 9 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 10 1 0
20 4 1 0
20 1 1 0
21 4 1 0
22 3 1 0
22 2 1 0
23 3 2 0
24 14 2 0
25 10 2 0
25 6 1 0
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26 2 1 0
27 2 1 0
28 6 1 0
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30 8 1 0
31 12 1 0
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33 13 1 0
34 13 1 0
35 13 1 0
36 15 1 0
37 15 1 0
38 15 1 0
39 16 1 0
40 17 1 0
41 18 1 0
42 19 1 0
43 20 1 0
44 21 1 0
45 21 1 0
46 21 1 0
47 22 1 0
M END
> <ligand_id> (938)
96N_5NRW_A_1201
> <dft_energy> (938)
-674090.5169764193
$$$$
RDKit 3D
30 33 0 0 0 0 0 0 0 0999 V2000
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2.1846 -1.6531 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6677 -1.8340 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6721 -2.3000 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8024 1.4558 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 2.7713 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 2.2152 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8753 2.8709 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3352 2.5877 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3298 0.3424 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8557 -1.6443 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1941 -2.0878 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 1 0
6 2 1 0
7 6 2 0
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9 8 2 0
9 1 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 17 1 0
19 18 2 0
20 18 1 0
20 10 1 0
21 1 1 0
22 3 1 0
23 5 1 0
24 7 1 0
25 8 1 0
26 13 1 0
27 14 1 0
28 15 1 0
29 16 1 0
30 20 1 0
M END
> <ligand_id> (939)
97K_5NSX_A_1204
> <dft_energy> (939)
-547499.6790222215
$$$$
RDKit 3D
40 43 0 0 0 0 0 0 0 0999 V2000
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-0.0944 1.8528 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5789 2.9938 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0424 3.0600 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3153 0.9740 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1167 -1.2040 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5725 -2.3032 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
6 1 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 7 1 0
11 10 2 0
12 11 1 0
12 9 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 15 1 0
20 19 2 0
21 20 1 0
22 21 2 0
23 21 1 0
23 13 1 0
24 1 1 0
25 1 1 0
26 2 1 0
27 2 1 0
28 4 1 0
29 4 1 0
30 5 1 0
31 5 1 0
32 8 1 0
33 9 1 0
34 10 1 0
35 11 1 0
36 16 1 0
37 17 1 0
38 18 1 0
39 19 1 0
40 23 1 0
M END
> <ligand_id> (940)
97Z_5NT4_A_1204
> <dft_energy> (940)
-634781.3977507676
$$$$
RDKit 3D
47 49 0 0 0 0 0 0 0 0999 V2000
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-0.8729 -1.4867 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6206 3.8806 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4825 4.2665 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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5 4 1 0
6 5 2 0
6 1 1 0
7 3 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
13 7 1 0
14 10 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 1 1 0
19 18 1 0
20 19 2 0
20 15 1 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 2 0
25 23 1 0
26 4 1 0
27 6 1 0
28 8 1 0
29 8 1 0
30 9 1 0
31 9 1 0
10 32 1 6
33 11 1 0
34 11 1 0
35 12 1 0
36 12 1 0
37 13 1 0
38 13 1 0
39 14 1 0
40 14 1 0
41 14 1 0
42 15 1 0
43 16 1 0
44 17 1 0
45 19 1 0
46 21 1 0
47 22 1 0
M CHG 2 10 1 25 -1
M END
> <ligand_id> (941)
985_3F2A_A_1
> <dft_energy> (941)
-694917.8868543119
$$$$
RDKit 3D
41 44 0 0 0 0 0 0 0 0999 V2000
1.5819 -4.0145 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2985 -2.6340 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2488 3.2914 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 3 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 11 1 0
17 8 1 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 18 1 0
24 13 1 0
25 24 2 0
26 24 1 0
27 1 1 0
28 5 1 0
29 6 1 0
30 7 1 0
31 9 1 0
32 12 1 0
33 14 1 0
34 15 1 0
35 16 1 0
36 17 1 0
37 17 1 0
38 19 1 0
39 20 1 0
40 22 1 0
41 23 1 0
M CHG 2 24 1 26 -1
M END
> <ligand_id> (942)
988_3G58_D_904
> <dft_energy> (942)
-705746.466380336
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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3.2476 1.9014 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9591 1.0944 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7084 0.9103 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
5 4 1 0
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7 6 1 0
8 7 1 0
9 8 1 0
10 7 2 0
11 10 1 0
12 11 2 0
12 5 1 0
13 2 1 0
14 13 2 0
15 14 1 0
15 4 2 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 2 0
20 16 1 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 1 0
25 23 2 0
26 25 1 0
27 26 2 0
27 21 1 0
27 18 1 0
28 26 1 0
29 3 1 0
30 9 1 0
31 9 1 0
32 9 1 0
33 10 1 0
34 11 1 0
35 12 1 0
36 13 1 0
37 14 1 0
16 38 1 1
39 17 1 0
40 20 1 0
41 20 1 0
42 24 1 0
43 24 1 0
44 28 1 0
45 28 1 0
46 28 1 0
M END
> <ligand_id> (943)
990_4U93_A_301
> <dft_energy> (943)
-814498.1359392339
$$$$
RDKit 3D
49 51 0 0 0 0 0 0 0 0999 V2000
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-7.0220 1.6441 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4635 0.3595 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6504 0.0329 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 -2.6794 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3287 -1.5609 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6303 -2.9906 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9182 -2.0956 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0651 0.6171 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8869 -0.0392 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 -1.7399 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9989 -3.1681 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3735 -1.2186 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4371 3.7282 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3111 3.4011 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1820 -2.9733 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 11 1 0
12 8 2 0
12 4 1 0
13 6 1 0
13 11 1 0
14 10 1 0
15 7 1 0
16 7 2 0
17 13 2 0
18 15 1 0
18 2 1 0
19 2 2 0
20 19 1 0
21 20 2 0
22 21 1 0
22 3 2 0
23 22 1 0
23 2 1 0
24 23 2 0
24 1 1 0
25 24 1 0
26 25 2 0
26 3 1 0
27 19 1 0
28 1 1 0
29 3 1 0
30 4 1 0
31 4 1 0
32 5 1 0
33 5 1 0
34 5 1 0
35 6 1 0
36 6 1 0
37 6 1 0
38 9 1 0
39 14 1 0
40 14 1 0
41 14 1 0
42 15 1 0
43 18 1 0
44 18 1 0
45 20 1 0
46 21 1 0
47 25 1 0
48 26 1 0
49 27 1 0
M END
> <ligand_id> (944)
99E_5NU5_A_1201
> <dft_energy> (944)
-768570.0765702482
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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-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
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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
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-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
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-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
> <ligand_id> (945)
99L_5Z8G_A_201
> <dft_energy> (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
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-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
> <ligand_id> (946)
99O_5Z8R_A_201
> <dft_energy> (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
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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
> <ligand_id> (947)
99U_5Z90_A_201
> <dft_energy> (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
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-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
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-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
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-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
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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
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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
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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
> <ligand_id> (948)
99X_5Z9K_A_201
> <dft_energy> (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
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-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
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-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
> <ligand_id> (949)
9A3_5ZAB_M_201
> <dft_energy> (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
> <ligand_id> (950)
9AW_5NVF_A_1204
> <dft_energy> (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
> <ligand_id> (951)
9B2_5NVH_B_1204
> <dft_energy> (951)
-612243.3495169742
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
-2.0077 -0.4074 1.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7529 -0.3495 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7002 0.3724 0.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1993 -1.2503 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4660 -0.3860 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3365 0.3708 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 -0.1719 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 -1.4494 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7201 -1.6233 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4317 -0.5523 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9069 0.7217 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6417 0.9040 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8790 2.0293 -0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3049 1.7033 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3924 0.3359 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1232 -1.3993 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 -0.2402 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0273 -1.7637 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5136 -1.9829 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1782 0.3171 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0907 -1.0382 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9290 -2.2830 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1705 -2.6051 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4126 -0.7302 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4574 1.5510 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 2.9518 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0535 2.4499 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
12 7 1 0
13 12 1 0
14 13 1 0
14 6 2 0
15 1 1 0
16 1 1 0
17 1 1 0
18 4 1 0
19 4 1 0
20 5 1 0
21 5 1 0
22 8 1 0
23 9 1 0
24 10 1 0
25 11 1 0
26 13 1 0
27 14 1 0
M END
> <ligand_id> (952)
9BF_5ZFJ_A_304
> <dft_energy> (952)
-373684.73756391316
$$$$
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
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-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
> <ligand_id> (953)
9C8_5NWD_A_1201
> <dft_energy> (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
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-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
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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
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-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
> <ligand_id> (954)
9CQ_5ANW_A_1157
> <dft_energy> (954)
-622317.3059604584
$$$$
RDKit 3D
45 47 0 0 0 0 0 0 0 0999 V2000
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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
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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
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-1.7949 0.5285 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (955)
9CY_5VHB_A_401
> <dft_energy> (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
> <ligand_id> (956)
9D4_5VI9_A_401
> <dft_energy> (956)
-875702.7084847381
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
-0.2904 1.1089 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2000 0.0736 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9849 -1.2412 0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0334 -1.9367 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3082 -1.4646 0.4298 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6625 -0.1389 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 0.2171 0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4863 0.6323 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3665 1.9463 -0.4546 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0546 2.2341 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3466 -2.2365 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5499 -2.4626 0.4434 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7021 -0.7527 -0.8902 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5730 -0.0404 -1.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1938 1.0064 -0.5094 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8604 0.6855 0.8527 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1395 1.8194 1.6138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1356 -0.0640 0.4080 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1974 0.8463 0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9047 -2.9817 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0800 -2.0858 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1405 2.5856 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7319 3.2234 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 -2.5947 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2706 -2.8009 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6888 -2.0146 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5022 -0.6943 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5905 1.9680 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2100 0.0236 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0810 2.0236 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 -0.7806 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0418 1.3593 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 1 0
7 6 2 0
8 6 1 0
8 2 2 0
9 8 1 0
10 9 1 0
10 1 2 0
12 11 1 0
13 11 1 0
14 13 1 0
15 14 1 0
15 1 1 0
16 15 1 0
17 16 1 0
18 16 1 0
18 13 1 0
19 18 1 0
20 4 1 0
21 5 1 0
22 9 1 0
23 10 1 0
24 11 1 0
25 11 1 0
26 12 1 0
13 27 1 6
15 28 1 6
16 29 1 1
30 17 1 0
18 31 1 1
32 19 1 0
M END
> <ligand_id> (957)
9DI_3KM8_A_353
> <dft_energy> (957)
-607456.1090711813
$$$$
RDKit 3D
22 21 0 0 0 0 0 0 0 0999 V2000
1.4801 1.3900 -0.5372 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 0.3926 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2191 0.1523 0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0381 -0.4233 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6015 -1.6686 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3522 -1.3847 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7771 -1.0479 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 0.3874 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3874 1.3352 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8308 0.5577 0.9751 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4813 1.5438 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0807 1.9432 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 0.1846 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 -0.7427 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1252 -2.3734 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5005 -2.1487 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3972 -2.2764 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0317 -0.5664 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0945 -1.7319 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4541 -1.1755 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 1.4936 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3408 -0.2053 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 2 0
10 8 1 0
11 1 1 0
12 1 1 0
13 4 1 0
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 6 1 0
19 7 1 0
20 7 1 0
21 10 1 0
22 10 1 0
M END
> <ligand_id> (958)
9EE_5NYB_A_301
> <dft_energy> (958)
-311374.12477425725
$$$$
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
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-1.1485 2.5742 -1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0764 -1.0950 0.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
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-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
> <ligand_id> (959)
9F3_5ZLA_B_501
> <dft_energy> (959)
-767033.1937116948
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
-0.0553 -1.2042 0.1444 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4308 -1.2946 0.8223 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1524 0.0688 0.9194 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1821 0.7575 -0.4636 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8151 0.9278 -1.1519 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0197 2.1601 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0153 -0.3936 -1.1631 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9219 -0.5945 0.9599 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 -2.2320 0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3530 2.1626 0.6891 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 -0.1461 -1.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1743 -0.3091 0.0184 S 0 0 0 0 0 6 0 0 0 0 0 0
2.7505 0.9356 0.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0192 -1.4377 -0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2795 -2.2280 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2804 -1.6820 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1934 -0.1661 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6158 1.7594 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0510 1.1515 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6618 3.0370 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 2.2648 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3599 -1.0137 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5246 -1.8212 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8471 1.3163 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9038 0.0481 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2651 1.8376 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 5 1 0
7 1 1 0
8 1 1 0
9 2 1 0
10 3 1 0
11 4 1 0
12 6 1 0
13 7 1 0
14 13 1 0
14 8 1 0
15 14 2 0
16 14 2 0
1 17 1 6
2 18 1 1
3 19 1 1
4 20 1 1
5 21 1 6
22 6 1 0
23 6 1 0
7 24 1 6
25 9 1 0
26 10 1 0
27 11 1 0
28 12 1 0
M END
> <ligand_id> (960)
9FQ_5O0S_A_911
> <dft_energy> (960)
-799813.206298389
$$$$
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
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-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
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-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
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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
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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
> <ligand_id> (961)
9GA_5VP1_B_1003
> <dft_energy> (961)
-1105228.9427004152
$$$$
RDKit 3D
31 31 0 0 0 0 0 0 0 0999 V2000
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-1.3729 0.6115 -1.0479 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2910 0.3825 -1.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9771 -0.7482 -0.6419 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.9665 0.9932 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6412 1.8730 -0.7999 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3590 0.3666 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7444 1.0950 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3495 1.1155 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4321 -2.8379 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5749 -1.0999 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2850 1.1797 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6266 -0.2803 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0349 0.9893 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7129 0.3735 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7723 -1.4751 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 8 1 0
10 7 1 0
11 10 1 0
11 2 1 0
12 11 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 1 1 0
2 18 1 6
3 19 1 6
20 4 1 0
5 21 1 6
22 6 1 0
7 23 1 1
24 8 1 0
25 8 1 0
26 9 1 0
11 27 1 1
28 12 1 0
29 15 1 0
30 15 1 0
31 16 1 0
M END
> <ligand_id> (962)
9GP_3G2J_A_998
> <dft_energy> (962)
-562130.4427871418
$$$$
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
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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
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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
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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
> <ligand_id> (963)
9GX_5ZQO_A_1202
> <dft_energy> (963)
-695730.8526800773
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
0.3533 2.6572 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1494 0.3858 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 1.7523 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3960 -1.4806 0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9315 -2.1577 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8081 -0.9072 0.0152 I 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2762 4.7038 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8770 4.3872 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5210 4.5210 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7645 3.1047 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 4 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 7 1 0
12 5 1 0
13 3 1 0
14 1 1 0
15 14 1 0
16 6 1 0
17 2 1 0
18 8 1 0
19 9 1 0
20 10 1 0
21 11 1 0
22 14 1 0
23 14 1 0
24 15 1 0
25 16 1 0
M END
> <ligand_id> (964)
9H2_5O1B_A_402
> <dft_energy> (964)
-769189.7772830111
$$$$
RDKit 3D
47 51 0 0 0 0 0 0 0 0999 V2000
2.2534 0.3811 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5461 2.0655 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4866 0.9320 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2985 1.3951 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2664 0.0343 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3271 1.2039 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1299 2.8798 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 2.4596 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1915 1.2909 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8168 -0.2382 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8952 2.0653 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 7 1 0
9 8 1 0
12 11 1 0
12 1 1 0
13 2 1 0
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14 1 1 0
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17 8 2 0
18 17 1 0
19 18 1 0
20 19 1 0
20 7 1 0
21 10 1 0
21 9 1 0
22 16 1 0
22 11 1 0
22 10 1 0
23 17 1 0
23 10 2 0
24 9 2 0
25 14 1 0
25 13 1 0
26 14 2 0
27 3 1 0
28 4 1 0
29 5 1 0
30 6 1 0
31 7 1 0
32 7 1 0
33 11 1 0
34 11 1 0
35 12 1 0
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37 15 1 0
38 15 1 0
39 16 1 0
40 16 1 0
41 18 1 0
42 18 1 0
43 19 1 0
44 19 1 0
45 20 1 0
46 20 1 0
47 21 1 0
M END
> <ligand_id> (965)
9H3_5ZQP_A_1202
> <dft_energy> (965)
-731406.8561606208
$$$$
RDKit 3D
51 55 0 0 0 0 0 0 0 0999 V2000
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0.9995 2.7407 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1368 2.2507 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 0.9940 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 -0.1147 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2925 -1.2996 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6536 -3.5804 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3029 -4.1649 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5230 -2.4818 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4678 -0.8275 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 -0.1606 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5652 1.0480 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 2.1307 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3184 -1.4351 -2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4368 -0.0924 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9220 -2.6837 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7943 -2.0979 -2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5501 -0.1089 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1491 -1.6440 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9024 1.5427 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
6 5 1 0
7 6 1 0
10 9 1 0
10 1 1 0
11 4 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 4 1 0
15 1 1 0
16 1 1 0
17 16 1 0
18 6 2 0
19 18 1 0
20 19 1 0
21 5 1 0
21 20 1 0
22 8 1 0
22 7 1 0
23 17 1 0
23 9 1 0
23 8 1 0
24 4 1 0
24 2 1 0
24 3 1 0
25 18 1 0
25 8 2 0
26 7 2 0
27 2 2 0
28 3 1 0
29 3 1 0
30 3 1 0
31 5 1 0
32 5 1 0
33 9 1 0
34 9 1 0
35 10 1 0
36 10 1 0
37 11 1 0
38 12 1 0
39 13 1 0
40 14 1 0
41 16 1 0
42 16 1 0
43 17 1 0
44 17 1 0
45 19 1 0
46 19 1 0
47 20 1 0
48 20 1 0
49 21 1 0
50 21 1 0
51 22 1 0
M END
> <ligand_id> (966)
9H6_5ZQQ_A_1202
> <dft_energy> (966)
-743628.4462069927
$$$$
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
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-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
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-4.5453 2.5549 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (967)
9H9_5ZQR_A_1202
> <dft_energy> (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
> <ligand_id> (968)
9HH_5O2D_A_1201
> <dft_energy> (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
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-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
> <ligand_id> (969)
9JG_5MMO_A_301
> <dft_energy> (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
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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
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-8.9056 0.9717 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (970)
9JS_5VT1_A_501
> <dft_energy> (970)
-976008.9558737767
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
1.1970 2.0475 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 0.8457 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 0.4567 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 -0.1733 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3653 -0.5138 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4070 -0.2272 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6838 -0.5597 -0.9790 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2066 0.4005 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2303 0.6790 1.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9070 0.7402 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3915 -0.1373 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
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30 10 1 0
31 12 1 0
32 13 1 0
33 14 1 0
34 17 1 0
35 18 1 0
36 19 1 0
37 21 1 0
M END
> <ligand_id> (971)
9JW_5O42_A_304
> <dft_energy> (971)
-713786.506141698
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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17 10 2 0
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24 9 1 0
25 9 1 0
26 11 1 0
27 15 1 0
28 15 1 0
29 15 1 0
30 16 1 0
31 16 1 0
32 16 1 0
M END
> <ligand_id> (972)
9KZ_5O4V_C_507
> <dft_energy> (972)
-469545.58479161386
$$$$
RDKit 3D
55 58 0 0 0 0 0 0 0 0999 V2000
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50 22 1 0
51 23 1 0
52 24 1 0
53 25 1 0
54 28 1 0
55 31 1 0
M END
> <ligand_id> (973)
9M1_5Q0Z_A_500
> <dft_energy> (973)
-919245.734918933
$$$$
RDKit 3D
61 65 0 0 0 0 0 0 0 0999 V2000
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58 29 1 0
59 30 1 0
60 31 1 0
61 32 1 0
M END
> <ligand_id> (974)
9M6_5ZYM_A_600
> <dft_energy> (974)
-1083019.081134217
$$$$
RDKit 3D
61 65 0 0 0 0 0 0 0 0999 V2000
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11 1 1 0
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14 6 1 0
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25 11 1 0
25 24 1 0
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27 8 1 0
28 26 1 0
28 10 2 0
29 28 1 0
30 29 2 0
31 30 1 0
32 31 2 0
32 10 1 0
33 1 1 0
34 1 1 0
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40 7 1 0
8 41 1 1
42 11 1 0
43 11 1 0
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49 22 1 0
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51 24 1 0
52 24 1 0
53 25 1 0
54 25 1 0
26 55 1 1
56 27 1 0
57 27 1 0
58 29 1 0
59 30 1 0
60 31 1 0
61 32 1 0
M END
> <ligand_id> (975)
9MC_5ZYL_A_600
> <dft_energy> (975)
-1083024.341437444
$$$$
RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
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14 13 1 0
14 9 2 0
15 2 1 0
16 2 1 0
17 11 1 0
18 12 1 0
19 12 1 0
20 13 1 0
21 14 1 0
M END
> <ligand_id> (976)
9MJ_4UCS_A_1319
> <dft_energy> (976)
-436538.1718302613
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
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4.2646 -2.7104 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5815 -3.1513 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0639 0.6625 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 5 1 0
11 6 1 0
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13 6 2 0
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18 1 1 0
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20 1 1 0
21 2 1 0
22 3 1 0
23 4 1 0
24 5 1 0
25 12 1 0
26 12 1 0
27 15 1 0
M END
> <ligand_id> (977)
9OE_5O97_A_201
> <dft_energy> (977)
-727375.2981923467
$$$$
RDKit 3D
42 43 0 0 0 0 0 0 0 0999 V2000
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14 13 1 0
15 14 1 6
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38 17 1 0
39 19 1 0
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21 41 1 6
42 22 1 0
M END
> <ligand_id> (978)
9OK_5O47_A_2000
> <dft_energy> (978)
-720428.3524066289
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
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16 5 1 0
17 6 1 0
18 7 1 0
19 8 1 0
20 9 1 0
M END
> <ligand_id> (979)
9RH_5OCM_A_302
> <dft_energy> (979)
-476631.566594514
$$$$
RDKit 3D
55 59 0 0 0 0 0 0 0 0999 V2000
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51 29 1 0
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54 32 1 0
55 33 1 0
M END
> <ligand_id> (980)
9RS_5PB4_C_501
> <dft_energy> (980)
-907325.3634927456
$$$$
RDKit 3D
46 50 0 0 0 0 0 0 0 0999 V2000
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42 20 1 0
43 21 1 0
44 21 1 0
45 22 1 0
46 24 1 0
M END
> <ligand_id> (981)
9T6_6AAM_A_1201
> <dft_energy> (981)
-671081.9249965224
$$$$
RDKit 3D
71 76 0 0 0 0 0 0 0 0999 V2000
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11 1 1 0
13 12 1 0
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17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 17 1 0
23 21 1 0
24 23 1 0
25 23 2 0
27 20 1 0
28 5 1 0
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30 27 1 0
31 6 2 0
32 31 1 0
32 7 1 0
32 4 1 0
33 18 1 0
33 14 1 0
33 6 1 0
34 24 2 0
35 34 1 0
35 26 1 0
35 25 1 0
36 28 1 0
36 9 1 0
36 2 1 0
37 12 1 0
37 11 1 0
38 9 2 0
39 1 1 0
40 1 1 0
41 2 1 0
42 2 1 0
43 3 1 0
44 3 1 0
45 7 1 0
46 8 1 0
47 10 1 0
48 10 1 0
49 10 1 0
50 11 1 0
51 11 1 0
52 12 1 0
53 12 1 0
54 13 1 0
55 13 1 0
56 14 1 0
57 14 1 0
58 15 1 0
59 15 1 0
60 16 1 0
61 16 1 0
62 19 1 0
63 22 1 0
64 24 1 0
65 25 1 0
66 26 1 0
67 26 1 0
68 26 1 0
69 27 1 0
70 28 1 0
71 28 1 0
M END
> <ligand_id> (982)
9U4_5W0E_A_1201
> <dft_energy> (982)
-1119083.2644143444
$$$$
RDKit 3D
63 68 0 0 0 0 0 0 0 0999 V2000
2.9269 0.3390 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2683 0.0388 -2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5727 0.5741 -1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4843 -3.4974 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5451 -3.6834 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6882 0.6022 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0550 3.3447 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9167 1.7586 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 6 1 0
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11 10 1 0
12 11 1 0
13 12 1 0
14 13 2 0
15 14 1 0
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17 16 1 0
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18 13 1 0
19 17 1 0
20 19 1 0
21 19 2 0
24 4 1 0
25 23 1 0
25 2 1 0
25 1 2 0
26 2 2 0
27 26 1 0
27 6 1 0
27 1 1 0
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28 2 1 0
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30 29 1 0
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30 21 1 0
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31 23 1 0
31 3 1 0
32 9 1 0
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33 3 2 0
34 4 1 0
35 4 1 0
36 5 1 0
37 5 1 0
38 5 1 0
6 39 1 6
40 7 1 0
41 7 1 0
42 8 1 0
43 8 1 0
44 9 1 0
45 9 1 0
46 10 1 0
47 10 1 0
48 11 1 0
49 11 1 0
50 12 1 0
51 12 1 0
52 15 1 0
53 16 1 0
54 18 1 0
55 20 1 0
56 21 1 0
57 22 1 0
58 22 1 0
59 22 1 0
60 23 1 0
61 23 1 0
62 24 1 0
63 24 1 0
M END
> <ligand_id> (983)
9U7_5W0F_A_1201
> <dft_energy> (983)
-910311.6765926961
$$$$
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
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0.0245 2.1389 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 3 1 0
10 9 2 0
11 3 1 0
12 5 1 0
13 5 1 0
14 6 1 0
15 6 1 0
16 6 1 0
17 7 1 0
18 7 1 0
19 7 1 0
20 8 1 0
21 8 1 0
M END
> <ligand_id> (984)
9V2_5OH3_B_202
> <dft_energy> (984)
-300542.3389186491
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
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1.2691 2.1426 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5013 -1.6534 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6464 1.8399 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4810 0.4167 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2395 0.3307 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1318 -0.5717 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2782 -1.4402 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 10 1 0
12 6 1 0
13 12 1 0
14 5 1 0
15 5 1 0
6 16 1 1
17 7 1 0
18 7 1 0
19 4 1 0
20 8 1 0
21 9 1 0
22 9 1 0
10 23 1 1
24 11 1 0
12 25 1 6
26 13 1 0
M END
> <ligand_id> (985)
9VH_5OHT_A_702
> <dft_energy> (985)
-668947.9475772972
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
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0.9751 -0.8964 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0052 -1.9577 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7484 1.6021 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0877 -2.3655 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
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5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 10 1 0
12 6 1 0
13 12 1 0
14 5 1 0
15 5 1 0
6 16 1 1
17 7 1 0
18 7 1 0
19 8 1 0
20 8 1 0
21 9 1 0
22 9 1 0
10 23 1 1
24 11 1 0
12 25 1 6
26 13 1 0
M CHG 2 4 -1 8 1
M END
> <ligand_id> (986)
9VH_5OHY_B_707
> <dft_energy> (986)
-668925.9527455888
$$$$
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
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4.9060 -0.0275 0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8652 -0.9742 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5053 -0.3874 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2314 0.9375 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9828 1.4756 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0115 0.6984 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 1.2582 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5066 -1.1672 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8659 -1.4120 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0794 -1.7800 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0027 1.5439 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 2.5087 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5868 1.2501 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4602 2.2853 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1659 0.9239 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6580 -1.7148 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7089 -2.2003 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 1 0
11 10 1 0
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13 1 1 0
14 6 2 0
14 3 1 0
15 1 1 0
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17 4 1 0
18 5 1 0
19 5 1 0
20 7 1 0
21 8 1 0
22 10 1 0
23 10 1 0
24 12 1 0
25 13 1 0
26 14 1 0
M END
> <ligand_id> (987)
9VQ_5OIC_A_302
> <dft_energy> (987)
-383733.219921211
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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0.4458 2.3752 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 2.7421 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5088 1.2850 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5726 -0.2605 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 1 1 0
16 1 1 0
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20 2 1 0
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22 3 1 0
7 23 1 1
24 8 1 0
25 8 1 0
26 9 1 0
27 9 1 0
28 13 1 0
29 13 1 0
30 13 1 0
M END
> <ligand_id> (988)
9VZ_5OIM_A_301
> <dft_energy> (988)
-647667.9625847684
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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-4.5434 0.9747 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8031 0.1109 1.1901 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5210 1.2433 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2117 -1.0179 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3219 -2.8520 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9290 2.5940 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4803 1.1664 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8382 -2.0640 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4364 -0.8806 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3169 -2.3854 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0795 -0.9828 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2551 0.4855 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4368 -0.8742 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4190 1.8372 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2648 -0.9416 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
14 1 1 0
15 14 1 0
16 15 1 0
16 11 1 0
17 2 2 0
17 1 1 0
18 3 2 0
18 2 1 0
19 3 1 0
19 1 2 0
20 10 2 0
20 4 1 0
21 20 1 0
21 6 1 0
22 2 1 0
23 3 1 0
24 4 1 0
25 4 1 0
26 4 1 0
27 5 1 0
28 5 1 0
29 5 1 0
30 7 1 0
31 11 1 0
32 12 1 0
33 12 1 0
34 13 1 0
35 13 1 0
36 15 1 0
37 15 1 0
38 16 1 0
39 16 1 0
40 18 1 0
41 21 1 0
M END
> <ligand_id> (989)
9W8_5OIR_A_302
> <dft_energy> (989)
-575197.3822728214
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
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4.3140 -3.7001 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0748 -2.2145 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5576 0.1820 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5334 2.8186 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 2 1 0
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13 1 1 0
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15 14 1 0
16 15 2 0
17 16 1 0
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18 1 1 0
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20 19 2 0
21 19 1 0
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22 2 1 0
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24 3 1 0
25 4 1 0
26 4 1 0
27 5 1 0
28 5 1 0
29 6 1 0
30 6 1 0
31 7 1 0
32 7 1 0
33 8 1 0
34 8 1 0
35 9 1 0
36 14 1 0
37 15 1 0
38 16 1 0
39 17 1 0
40 21 1 0
M END
> <ligand_id> (990)
9X0_6AGT_D_601
> <dft_energy> (990)
-590083.5267035831
$$$$
RDKit 3D
49 53 0 0 0 0 0 0 0 0999 V2000
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23 22 1 0
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29 28 1 0
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30 25 1 0
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40 13 1 0
41 20 1 0
42 20 1 0
43 21 1 0
44 21 1 0
45 26 1 0
46 27 1 0
47 28 1 0
48 29 1 0
49 30 1 0
M CHG 2 14 1 23 -1
M END
> <ligand_id> (991)
9XK_5OKT_A_301
> <dft_energy> (991)
-1515002.4091979337
$$$$
RDKit 3D
35 38 0 0 0 0 0 0 0 0999 V2000
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1.3068 3.1082 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2784 2.5571 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6185 1.7740 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 4 2 0
6 4 2 0
7 4 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
12 7 1 0
13 12 1 0
13 3 1 0
14 13 2 0
15 14 1 0
16 15 1 0
16 3 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 20 1 0
23 22 2 0
23 17 1 0
24 1 1 0
25 1 1 0
26 1 1 0
27 8 1 0
28 9 1 0
29 10 1 0
30 11 1 0
31 15 1 0
32 18 1 0
33 19 1 0
34 22 1 0
35 23 1 0
M END
> <ligand_id> (992)
9Y8_5OMG_A_402
> <dft_energy> (992)
-897602.5353165749
$$$$
RDKit 3D
52 55 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (993)
9YE_5ONI_A_401
> <dft_energy> (993)
-735889.0295144594
$$$$
RDKit 3D
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M END
> <ligand_id> (994)
9YE_5OOI_A_401
> <dft_energy> (994)
-735889.8315951272
$$$$
RDKit 3D
50 51 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (995)
9YM_5W70_B_501
> <dft_energy> (995)
-1039358.6260776712
$$$$
RDKit 3D
50 51 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (996)
9YM_5W71_B_501
> <dft_energy> (996)
-1039358.162171171
$$$$
RDKit 3D
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34 10 1 0
35 13 1 0
36 15 1 0
37 16 1 0
38 17 1 0
39 18 1 0
40 18 1 0
41 18 1 0
42 19 1 0
43 19 1 0
44 19 1 0
45 21 1 0
46 23 1 0
47 24 1 0
48 26 1 0
49 27 1 0
50 27 1 0
51 27 1 0
M END
> <ligand_id> (997)
9ZC_5XRD_A_301
> <dft_energy> (997)
-803295.0377066431
$$$$
RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
1.0988 -1.4623 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 3 1 0
12 11 1 0
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14 1 1 0
15 2 1 0
16 5 1 0
17 8 1 0
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19 10 1 0
20 10 1 0
21 12 1 0
22 12 1 0
23 12 1 0
M END
> <ligand_id> (998)
9ZE_4LM3_A_801
> <dft_energy> (998)
-384766.40460360114
$$$$
RDKit 3D
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1.0895 2.1429 3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 2.9235 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7330 1.1667 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
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24 14 1 0
25 14 1 0
26 14 1 0
27 15 1 0
28 18 1 0
29 18 1 0
30 18 1 0
M END
> <ligand_id> (999)
A0C_4UVG_A_1273
> <dft_energy> (999)
-749652.1640239849
$$$$
RDKit 3D
35 35 0 0 0 0 0 0 0 0999 V2000
-3.4871 0.6415 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
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34 16 1 0
35 17 1 0
M END
> <ligand_id> (1000)
A0K_5ONT_A_505
> <dft_energy> (1000)
-600022.6766736751
$$$$
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
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13 26 1 6
27 14 1 0
28 14 1 0
29 14 1 0
30 18 1 0
31 19 1 0
32 20 1 0
33 21 1 0
M END
> <ligand_id> (1001)
A21_3BZU_B_293
> <dft_energy> (1001)
-932311.9730771421
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
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41 21 1 0
42 21 1 0
43 26 1 0
44 26 1 0
45 26 1 0
46 27 1 0
47 27 1 0
48 27 1 0
M END
> <ligand_id> (1002)
A2I_5YQL_A_1001
> <dft_energy> (1002)
-957993.6132676865
$$$$
RDKit 3D
45 47 0 0 0 0 0 0 0 0999 V2000
3.5485 1.9299 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7227 -0.8395 2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5714 4.3276 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2818 4.4437 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8811 3.3604 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 5 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 8 1 0
14 11 1 0
15 14 1 0
16 15 2 0
17 15 1 0
18 17 1 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 2 0
24 19 1 0
25 23 1 0
26 21 1 0
27 1 1 0
28 2 1 0
29 3 1 0
30 4 1 0
31 6 1 0
32 9 1 0
33 10 1 0
34 12 1 0
35 13 1 0
36 14 1 0
37 17 1 0
38 17 1 0
39 22 1 0
40 25 1 0
41 25 1 0
42 25 1 0
43 26 1 0
44 26 1 0
45 26 1 0
M END
> <ligand_id> (1003)
A2X_5YQM_A_402
> <dft_energy> (1003)
-1135988.4797471438
$$$$
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
> <ligand_id> (1004)
A3F_3MTF_B_501
> <dft_energy> (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
> <ligand_id> (1005)
A3H_5OPV_A_301
> <dft_energy> (1005)
-666992.6897171028
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
4.1006 0.5990 1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2088 -0.2750 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8311 -0.1361 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7250 -1.2069 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8813 -1.9854 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5115 -1.8348 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9761 -0.8958 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4767 -0.7025 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0635 0.5737 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3441 -1.7689 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7359 -1.5684 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5829 -2.6376 0.3189 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3045 -0.3669 0.2168 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4682 0.6507 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8346 1.9614 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7232 2.7263 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 1.9232 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7032 2.3773 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 2.7832 -0.5904 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1418 0.3023 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9976 1.6315 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8175 0.5569 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4189 0.5695 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7955 -1.3238 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2964 -2.7085 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 -2.4231 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9572 -2.7757 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5322 -2.4250 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2107 -3.5153 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7830 2.2935 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7836 3.7930 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 3 1 0
8 7 1 0
9 8 1 0
10 8 2 0
11 10 1 0
12 11 1 0
13 11 2 0
14 13 1 0
14 9 2 0
15 14 1 0
16 15 1 0
17 16 2 0
17 9 1 0
18 17 1 0
19 18 3 0
20 1 1 0
21 1 1 0
22 1 1 0
23 3 1 0
24 4 1 0
25 5 1 0
26 6 1 0
27 10 1 0
28 12 1 0
29 12 1 0
30 15 1 0
31 16 1 0
M END
> <ligand_id> (1006)
A3K_5OPU_A_301
> <dft_energy> (1006)
-501016.2827462734
$$$$
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
> <ligand_id> (1007)
A3N_3V7Y_A_302
> <dft_energy> (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
> <ligand_id> (1008)
A3T_4RRR_A_201
> <dft_energy> (1008)
-819812.4348736644
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
3.9707 0.9010 -0.7477 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9429 1.7273 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 1.5178 -0.2948 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5662 0.2972 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 -0.6799 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8273 -0.3230 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8802 -1.1518 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0737 -1.8111 0.8943 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 -1.5285 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4596 -0.2683 0.7945 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2983 2.1867 0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8334 2.4501 -0.3452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5976 -1.8495 -1.5241 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6519 -1.3538 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7923 -0.6101 1.2073 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7996 1.0705 -0.1738 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2662 1.1303 -0.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0473 -0.1982 0.6637 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8196 0.3666 0.9680 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1213 2.7006 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7798 -2.0750 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7489 -0.8415 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1523 -2.1951 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7017 2.9243 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1497 2.4304 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5582 -2.2086 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7825 -2.2210 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6100 -1.0626 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2702 0.9866 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9418 0.5627 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7213 0.0630 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7608 1.0781 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 5 1 0
9 8 2 0
10 9 1 0
10 4 1 0
14 13 1 0
16 11 1 0
17 16 1 0
17 12 1 0
18 16 1 0
18 15 1 0
18 14 1 0
19 17 1 0
19 15 1 0
19 10 1 0
20 2 1 0
21 7 1 0
22 7 1 0
23 9 1 0
24 11 1 0
25 12 1 0
26 13 1 0
27 14 1 0
28 14 1 0
16 29 1 6
17 30 1 6
18 31 1 1
19 32 1 1
M END
> <ligand_id> (1009)
A4D_3IOB_B_302
> <dft_energy> (1009)
-807734.6548477774
$$$$
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
> <ligand_id> (1010)
A4G_5WBM_B_302
> <dft_energy> (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
> <ligand_id> (1011)
A5A_2ZTG_A_801
> <dft_energy> (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
> <ligand_id> (1012)
A5A_3HXZ_D_442
> <dft_energy> (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
> <ligand_id> (1013)
A5A_4XEO_A_501
> <dft_energy> (1013)
-1139498.3392234968
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
3.6046 -0.1493 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1715 0.2552 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9090 1.4072 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2932 1.1727 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2573 0.1307 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8990 -1.2218 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2543 -1.2275 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2724 0.0403 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0644 -0.0014 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3040 1.1106 -0.1522 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9562 1.2073 -0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2113 -1.1379 -0.0763 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5732 -0.6084 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4483 2.3758 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 1.9501 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2583 -2.0120 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0339 -1.4014 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1145 -1.1972 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 -2.1214 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7749 1.9989 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
4 3 1 0
4 1 2 0
5 2 1 0
6 5 1 0
7 6 1 0
9 8 2 0
9 7 1 0
10 9 1 0
11 10 1 0
11 5 2 0
12 2 1 0
12 1 1 0
13 1 1 0
14 3 1 0
15 4 1 0
16 6 1 0
17 6 1 0
18 7 1 0
19 7 1 0
20 10 1 0
M END
> <ligand_id> (1014)
A5E_5ORN_A_404
> <dft_energy> (1014)
-560347.3990212838
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
6.2778 0.3004 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3226 -0.6804 0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0078 -0.3558 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5028 0.8901 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1392 1.1108 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1132 -1.3736 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7576 -1.1482 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2050 0.3243 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9552 -1.9788 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3328 -1.9823 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0441 -0.7887 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3686 0.4064 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9727 0.4355 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2369 1.7095 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7903 2.7949 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7961 1.5389 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1646 0.6384 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2191 1.1608 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1630 1.6945 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5154 -2.3348 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0788 -1.9414 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3882 -2.8941 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8627 -2.9200 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1232 -0.8046 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8882 1.3501 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 2.4300 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 3 1 0
7 6 2 0
8 7 1 0
8 5 2 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 11 1 0
17 16 1 0
18 17 2 0
19 17 1 0
19 9 2 0
20 1 1 0
21 1 1 0
22 1 1 0
23 4 1 0
24 5 1 0
25 6 1 0
26 7 1 0
27 12 1 0
28 13 1 0
29 14 1 0
30 15 1 0
31 19 1 0
M END
> <ligand_id> (1015)
A63_4L10_B_1204
> <dft_energy> (1015)
-529102.4264077154
$$$$
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
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-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
> <ligand_id> (1016)
A64_4BS4_A_2165
> <dft_energy> (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
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-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
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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
> <ligand_id> (1017)
A6D_3IOD_B_301
> <dft_energy> (1017)
-1355836.8429486586
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
-0.0545 -2.2632 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5646 -1.0040 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2446 0.1428 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6534 0.0274 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2291 -1.2253 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4227 -2.3638 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9946 -0.8105 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6802 1.6376 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3242 1.3833 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3304 1.2168 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0941 2.7823 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8987 -2.0031 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7366 1.1819 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5478 -3.1565 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3007 -1.3425 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8936 -3.3350 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 0.6136 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2994 2.1817 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9393 -1.6909 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 -2.6153 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7183 -2.6166 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1244 0.6827 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0563 2.2227 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1253 0.6844 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 2 1 0
8 7 2 0
9 8 1 0
10 9 1 0
10 3 1 0
11 4 1 0
12 9 2 0
13 7 1 0
14 11 1 0
15 1 1 0
16 5 1 0
17 6 1 0
18 8 1 0
19 10 1 0
20 13 1 0
21 13 1 0
22 13 1 0
23 14 1 0
24 14 1 0
25 14 1 0
M END
> <ligand_id> (1018)
A7B_3NHY_A_233
> <dft_energy> (1018)
-396242.73511521606
$$$$
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
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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
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2.4876 -2.6014 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
> <ligand_id> (1019)
A7D_3IOE_B_902
> <dft_energy> (1019)
-1000942.33472017
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
-4.2413 0.9021 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 0.8273 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9323 0.0873 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1502 -0.0594 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 -0.9702 -0.4378 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6462 -0.1204 0.2439 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1377 -1.5356 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3629 -1.4946 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0094 0.3844 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5144 0.3055 -1.0197 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1886 1.4126 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8429 2.5512 -0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3551 0.8658 0.2732 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4772 -0.4971 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4476 -1.1452 0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7772 1.5983 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3291 1.4686 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0090 0.1429 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7658 -1.4382 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3273 -1.5680 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2398 -1.7666 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3246 0.5336 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 -2.1917 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 -1.9386 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5533 -0.8385 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 -2.4856 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2952 1.4246 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3808 -0.2101 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8815 0.4388 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0621 1.4170 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 2 1 0
8 6 1 0
9 8 1 0
10 9 1 0
10 7 1 0
11 8 1 0
12 11 1 0
12 7 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
16 7 1 0
17 16 2 0
18 1 1 0
19 2 1 0
20 3 1 0
21 4 1 0
22 5 1 0
7 23 1 6
8 24 1 1
25 9 1 0
26 9 1 0
27 10 1 0
28 10 1 0
29 11 1 0
30 11 1 0
12 31 1 6
32 15 1 0
M END
> <ligand_id> (1020)
A8H_5OS4_A_404
> <dft_energy> (1020)
-469563.3507096035
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
3.6322 0.3138 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5224 1.1366 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4770 -0.6176 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3966 -1.3552 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 10 1 0
12 5 1 0
13 9 1 0
13 6 1 0
14 11 2 0
14 1 1 0
15 14 1 0
16 1 1 0
17 2 1 0
18 3 1 0
19 4 1 0
20 7 1 0
21 8 1 0
22 10 1 0
23 11 1 0
24 12 1 0
25 15 1 0
M END
> <ligand_id> (1021)
A8K_5OS5_A_404
> <dft_energy> (1021)
-635308.8903070245
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
3.6343 -0.3159 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4617 1.1915 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6089 0.8571 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5392 -2.0470 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4528 2.1064 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4760 0.6227 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 2.0999 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4016 1.3509 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3998 1.3522 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
4 3 2 0
5 4 1 0
6 3 1 0
7 6 2 0
8 7 1 0
8 5 2 0
9 2 1 0
10 9 2 0
11 10 1 0
12 5 1 0
13 9 1 0
13 6 1 0
14 11 2 0
14 1 1 0
15 14 1 0
16 1 1 0
17 2 1 0
18 3 1 0
19 4 1 0
20 7 1 0
21 8 1 0
22 10 1 0
23 11 1 0
24 12 1 0
25 15 1 0
M END
> <ligand_id> (1022)
A8K_5Z4H_B_303
> <dft_energy> (1022)
-635309.4804967748
$$$$
RDKit 3D
43 44 0 0 0 0 0 0 0 0999 V2000
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1.4989 2.7025 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2147 -2.7799 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 -1.1739 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6428 -3.6084 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6311 0.0295 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1182 3.6694 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3367 2.8933 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1613 0.6629 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1916 2.3024 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9425 1.1839 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2118 -0.0985 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 0.1453 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 -0.8554 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9986 0.4003 -2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6597 1.6831 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 2 1 0
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9 8 2 0
10 9 1 0
11 10 2 0
11 6 1 0
12 8 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
19 14 1 0
20 1 1 0
2 21 1 1
22 3 1 0
23 3 1 0
24 4 1 0
25 4 1 0
26 5 1 0
27 7 1 0
28 9 1 0
29 10 1 0
30 11 1 0
31 13 1 0
32 13 1 0
33 14 1 0
34 15 1 0
35 15 1 0
36 16 1 0
37 16 1 0
38 17 1 0
39 17 1 0
40 18 1 0
41 18 1 0
42 19 1 0
43 19 1 0
M END
> <ligand_id> (1023)
A8V_4ZHK_B_605
> <dft_energy> (1023)
-533638.011298337
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
-0.5421 2.8929 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9219 0.0736 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4073 -1.0680 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8244 0.9431 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3486 2.7180 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7184 -1.7382 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1284 -2.2211 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7136 -0.6727 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8701 1.3540 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 1.8229 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 1 1 0
16 1 1 0
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18 7 1 0
19 7 1 0
20 8 1 0
21 8 1 0
22 8 1 0
23 10 1 0
24 11 1 0
25 12 1 0
26 13 1 0
27 14 1 0
M END
> <ligand_id> (1024)
A9O_4A9O_B_1185
> <dft_energy> (1024)
-373655.5814853374
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
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1.4753 0.9760 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3724 -1.7709 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6248 -0.0263 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4018 1.7309 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9449 1.7377 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
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19 7 1 0
20 9 1 0
21 10 1 0
22 11 1 0
23 12 1 0
24 13 1 0
M END
> <ligand_id> (1025)
A9P_4ALH_B_1184
> <dft_energy> (1025)
-348970.2724581256
$$$$
RDKit 3D
58 62 0 0 0 0 0 0 0 0999 V2000
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2.1974 3.0678 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
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22 21 1 0
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28 23 1 0
29 25 1 0
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32 31 2 0
33 32 1 0
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51 24 1 0
52 26 1 0
53 27 1 0
54 28 1 0
55 30 1 0
56 32 1 0
57 33 1 0
58 34 1 0
M END
> <ligand_id> (1026)
AAX_1Y6B_A_201
> <dft_energy> (1026)
-1183642.8628964666
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
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-1.2984 3.4604 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 3.3240 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9908 0.7153 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2972 2.4517 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9260 1.7242 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8031 -2.9391 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4131 -2.7740 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3869 -4.1707 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0144 1.7971 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8870 -1.7586 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3471 -1.7830 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6531 -0.0034 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0990 2.6290 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
5 2 1 0
6 5 1 0
7 5 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 1 0
13 11 2 0
13 7 1 0
14 13 1 0
14 6 2 0
15 14 1 0
16 15 2 0
17 15 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 16 1 0
21 20 1 0
22 1 1 0
23 1 1 0
24 1 1 0
25 3 1 0
26 3 1 0
27 3 1 0
28 4 1 0
29 4 1 0
30 4 1 0
31 9 1 0
32 12 1 0
33 12 1 0
34 16 1 0
35 17 1 0
36 18 1 0
37 19 1 0
38 21 1 0
M END
> <ligand_id> (1027)
AB3_3BHJ_A_307
> <dft_energy> (1027)
-584523.5148835542
$$$$
RDKit 3D
44 45 0 0 0 0 0 0 0 0999 V2000
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1.3926 1.9219 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 2.1524 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 1.7998 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 -0.4627 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 -2.0925 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5432 0.1225 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5235 -1.5584 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4667 0.7761 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2336 1.7460 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0508 3.3685 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9128 1.0126 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2452 2.5748 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5824 -0.4715 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9958 -0.6103 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6059 -1.1383 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0995 -2.6212 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7159 -3.1263 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3887 -3.0993 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
10 1 1 0
11 9 1 0
12 11 1 0
13 8 1 0
14 13 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 18 1 0
21 20 1 0
21 13 1 0
22 20 1 0
23 22 1 0
3 24 1 1
25 4 1 0
5 26 1 1
27 6 1 0
7 28 1 6
9 29 1 6
30 10 1 0
31 11 1 0
32 11 1 0
33 12 1 0
13 34 1 1
14 35 1 6
36 15 1 0
16 37 1 1
38 17 1 0
18 39 1 6
40 19 1 0
20 41 1 1
42 22 1 0
43 22 1 0
44 23 1 0
M END
> <ligand_id> (1028)
ABL_1NAA_A_901
> <dft_energy> (1028)
-801817.9719633324
$$$$
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
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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
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3.3794 -0.5188 -1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3734 1.6309 0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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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
> <ligand_id> (1029)
ABL_2AXR_A_505
> <dft_energy> (1029)
-801815.3539694084
$$$$
RDKit 3D
44 45 0 0 0 0 0 0 0 0999 V2000
-1.4703 1.1509 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8491 1.8557 1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.1421 -0.9951 0.2648 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.9032 1.1489 -0.0684 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.4660 -0.7762 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2327 -1.7465 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0497 -3.3683 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9129 -1.0131 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2448 -2.5751 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5816 0.4715 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9963 0.6097 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6060 1.1375 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1001 2.6225 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7158 3.1263 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 3.0990 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
10 1 1 0
11 9 1 0
12 11 1 0
13 8 1 0
14 13 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 18 1 0
21 20 1 0
21 13 1 0
22 20 1 0
23 22 1 0
3 24 1 1
25 4 1 0
5 26 1 1
27 6 1 0
7 28 1 6
9 29 1 6
30 10 1 0
31 11 1 0
32 11 1 0
33 12 1 0
13 34 1 1
14 35 1 6
36 15 1 0
16 37 1 1
38 17 1 0
18 39 1 6
40 19 1 0
20 41 1 1
42 22 1 0
43 22 1 0
44 23 1 0
M END
> <ligand_id> (1030)
ABL_4QI5_A_902
> <dft_energy> (1030)
-801818.1878089992
$$$$
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
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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
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2.5651 -0.0352 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3155 2.2864 2.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-3.8100 2.9726 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8292 -3.4181 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0967 1.1553 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (1031)
ABQ_3RWP_A_360
> <dft_energy> (1031)
-981222.6508603428
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
3.3475 1.0526 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8413 0.7378 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5788 1.6289 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7749 0.0229 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4130 -0.4895 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1461 -2.2144 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9921 -0.4244 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2012 -3.5394 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0649 1.9404 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 3.3609 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5661 3.6913 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 1 0
15 13 2 0
16 15 1 0
16 9 2 0
16 6 1 0
17 1 1 0
18 1 1 0
19 2 1 0
20 3 1 0
21 3 1 0
22 5 1 0
23 5 1 0
24 7 1 0
25 12 1 0
26 14 1 0
27 14 1 0
M END
> <ligand_id> (1032)
AC2_3MJR_B_401
> <dft_energy> (1032)
-509218.87995601835
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
2.1131 -0.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4264 1.1903 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0489 1.1980 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 0.0074 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0184 -1.2014 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3960 -1.2169 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4653 -0.0858 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7237 1.1751 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1585 0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9328 -1.1943 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 2.1210 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4962 2.1300 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 -2.1417 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 -2.1453 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8417 0.8033 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 -1.7776 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9972 -0.9737 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6873 -1.7778 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 1 1 0
9 8 2 0
9 4 1 0
10 9 1 0
11 2 1 0
12 3 1 0
13 5 1 0
14 6 1 0
15 7 1 0
16 10 1 0
17 10 1 0
18 10 1 0
M END
> <ligand_id> (1033)
AC6_2GQ8_A_3097
> <dft_energy> (1033)
-288929.3614965233
$$$$
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
0.9852 0.0688 1.7113 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0251 0.1689 0.3269 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1006 -0.9059 -0.2654 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5546 -2.1685 0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4844 -0.0072 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6309 0.2729 -1.4854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6248 1.4459 -0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6971 1.8071 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7285 0.7776 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7804 1.0371 -0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3371 -0.6520 0.2385 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2290 -1.5642 -0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1251 -0.7933 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1444 -2.8042 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7688 -1.0489 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1077 0.6459 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3467 1.1822 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8942 2.7617 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7564 1.9406 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3284 -0.7866 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9444 -1.0506 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 2 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 9 1 0
11 3 1 0
12 11 1 0
3 13 1 6
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 8 1 0
19 8 1 0
11 20 1 1
21 12 1 0
M END
> <ligand_id> (1034)
AFR_4AMX_D_1041
> <dft_energy> (1034)
-445827.27746578644
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
-3.0963 1.1251 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4490 0.8552 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9162 -0.3986 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2343 -0.7042 0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0025 -1.3827 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6533 -1.1105 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1756 0.1490 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7346 0.4121 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0084 -0.7112 -0.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 1.6488 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2483 1.8423 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 2.9592 0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0179 0.6097 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3610 -0.6265 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 -1.8154 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4616 -1.7744 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1273 -2.9495 -0.1419 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1359 -0.5589 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4330 0.6364 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0928 1.7906 0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 2.0964 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1528 1.6195 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7597 0.0564 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3759 -2.3506 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9512 -1.8749 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 2.5285 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5587 -2.7598 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0796 -2.7900 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2153 -0.5237 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4098 2.5179 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 3 2 0
6 5 1 0
7 6 2 0
7 1 1 0
8 7 1 0
9 8 1 0
10 8 2 0
11 10 1 0
12 11 2 0
13 11 1 0
14 13 2 0
14 9 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 16 1 0
19 18 2 0
19 13 1 0
20 19 1 0
21 1 1 0
22 2 1 0
23 4 1 0
24 5 1 0
25 6 1 0
26 10 1 0
27 15 1 0
28 17 1 0
29 18 1 0
30 20 1 0
M END
> <ligand_id> (1035)
AGI_4DGM_A_406
> <dft_energy> (1035)
-598897.844521383
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
2.1480 -0.4561 -0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9055 0.1445 -0.9525 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6819 1.2978 0.0561 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0904 0.9135 1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7704 1.8014 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6901 0.6747 0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2536 -0.8941 -0.9312 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2269 -1.8698 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4862 -1.2847 1.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5540 -0.2375 -1.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3468 -0.3150 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9369 0.5709 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3470 2.1270 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5560 0.1349 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9032 2.3748 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9551 2.4595 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6554 0.9927 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 -1.5113 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 -2.3283 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9688 -2.6529 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7596 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6300 0.2468 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 2 1 0
8 7 1 0
9 8 1 0
10 7 1 0
10 6 1 0
11 1 1 0
2 12 1 6
3 13 1 6
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
7 18 1 6
19 8 1 0
20 8 1 0
21 9 1 0
22 10 1 0
M END
> <ligand_id> (1036)
AGK_4UFI_A_1001
> <dft_energy> (1036)
-334617.9983135565
$$$$
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
> <ligand_id> (1037)
AH3_6IM6_A_505
> <dft_energy> (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
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-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
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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
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-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
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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
> <ligand_id> (1038)
AH6_6IMI_B_503
> <dft_energy> (1038)
-493582.68475226325
$$$$
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
-0.6024 -0.2836 -0.7152 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8653 0.2222 -0.2431 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3302 0.9199 -0.9678 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8578 1.1689 0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8703 -0.8152 0.1967 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0524 2.0429 1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 -0.2541 1.0682 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0254 -1.0666 0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2825 -0.9080 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6737 -1.2316 -0.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7425 -0.9060 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 1.7773 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9810 0.0364 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8524 1.6193 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8697 1.7602 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5107 -0.2234 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2659 -1.8087 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0278 -0.2155 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0638 -1.9101 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 2 2 0
5 3 1 0
6 3 1 0
7 4 2 0
8 6 1 0
9 6 1 0
10 9 1 0
10 1 1 0
11 9 1 0
12 11 1 0
1 13 1 6
3 14 1 6
15 5 1 0
6 16 1 6
17 8 1 0
9 18 1 1
19 11 1 0
20 11 1 0
21 12 1 0
M CHG 2 4 1 7 -1
M END
> <ligand_id> (1039)
AH8_3AKI_A_561
> <dft_energy> (1039)
-415066.7638050755
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
-0.6954 -1.3361 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4687 -0.5720 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3895 0.8082 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1037 -2.8108 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 -1.2836 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7769 0.8809 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6290 1.6581 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4238 2.5708 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9473 -0.6492 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9093 -0.3966 -0.2124 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.8699 -2.1056 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7239 1.4118 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 0.7103 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 1.9508 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4314 2.5700 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4925 2.7443 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8714 -1.6460 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
5 2 1 0
7 6 1 0
7 3 1 0
10 9 1 0
10 6 1 0
10 5 1 0
11 1 1 0
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13 12 1 0
13 11 2 0
14 13 1 0
14 8 1 0
15 11 1 0
15 4 1 0
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17 1 1 0
18 4 1 0
19 4 1 0
20 4 1 0
21 5 1 0
22 5 1 0
23 6 1 0
24 6 1 0
25 7 1 0
26 7 1 0
27 8 1 0
28 8 1 0
29 8 1 0
30 9 1 0
31 12 1 0
M END
> <ligand_id> (1040)
AH9_6IMB_A_503
> <dft_energy> (1040)
-468894.0125922005
$$$$
RDKit 3D
51 53 0 0 0 0 0 0 0 0999 V2000
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-2.7525 4.4352 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0164 4.3685 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6180 2.2081 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 3 1 0
5 3 1 0
6 5 1 0
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8 7 1 0
9 7 1 0
10 9 1 0
10 1 1 0
11 9 1 0
12 11 1 0
13 2 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 13 1 0
19 17 1 0
20 19 2 0
21 19 1 0
22 21 1 0
23 22 1 0
24 23 2 0
25 24 1 0
26 25 2 0
27 26 1 0
28 27 2 0
28 23 1 0
1 29 1 6
3 30 1 6
31 4 1 0
5 32 1 1
33 6 1 0
7 34 1 1
35 8 1 0
9 36 1 1
37 11 1 0
38 11 1 0
39 12 1 0
40 14 1 0
41 15 1 0
42 16 1 0
43 18 1 0
44 21 1 0
45 22 1 0
46 22 1 0
47 24 1 0
48 25 1 0
49 26 1 0
50 27 1 0
51 28 1 0
M END
> <ligand_id> (1041)
AI1_1FD7_G_104
> <dft_energy> (1041)
-852309.3735790092
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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14 6 1 0
14 5 1 0
14 3 1 0
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16 15 1 0
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23 17 2 0
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15 36 1 1
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38 18 1 0
39 18 1 0
40 18 1 0
41 19 1 0
42 19 1 0
43 22 1 0
M CHG 2 21 -1 22 1
M END
> <ligand_id> (1042)
AIC_3NDV_D_374
> <dft_energy> (1042)
-932007.6448637357
$$$$
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
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20 6 1 0
21 7 1 0
22 10 1 0
23 14 1 0
24 15 1 0
25 15 1 0
26 15 1 0
M END
> <ligand_id> (1043)
AJ1_4AJ1_B_1333
> <dft_energy> (1043)
-643758.5946384016
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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0.3901 1.5746 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0704 -2.5476 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1343 -1.7201 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1982 0.2459 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
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27 11 1 0
28 14 1 0
29 15 1 0
30 16 1 0
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M END
> <ligand_id> (1044)
AJ4_4IUE_A_1204
> <dft_energy> (1044)
-531733.1042621181
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
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5 4 1 0
6 5 2 0
6 1 1 0
10 8 2 0
11 8 1 0
12 9 2 0
12 4 1 0
16 14 1 0
17 15 1 0
18 15 1 0
18 14 1 0
19 9 1 0
19 5 1 0
20 13 2 0
20 10 1 0
20 7 1 0
21 13 1 0
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21 2 1 0
22 17 1 0
22 16 1 0
22 6 1 0
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25 9 1 0
26 10 1 0
27 11 1 0
28 12 1 0
29 13 1 0
30 14 1 0
31 14 1 0
32 15 1 0
33 15 1 0
34 16 1 0
35 16 1 0
36 17 1 0
37 17 1 0
M END
> <ligand_id> (1045)
AJZ_3LS8_B_1004
> <dft_energy> (1045)
-836061.462183327
$$$$
RDKit 3D
57 60 0 0 0 0 0 0 0 0999 V2000
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-1.6830 3.8407 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3265 4.0232 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -5.1643 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0984 -4.3780 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6034 -4.4820 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 2.0841 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0911 2.8783 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4771 -4.6219 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 -3.8200 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 -0.0363 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8463 3.1229 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6214 3.0491 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9600 0.8779 2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3519 0.6419 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9963 0.2909 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9303 3.5294 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2558 0.7798 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2834 -0.6620 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 -1.1497 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8296 -1.6434 -2.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 -2.9798 -3.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 -1.5669 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 2 0
11 9 2 0
12 11 1 0
13 12 2 0
13 10 1 0
14 13 1 0
15 14 2 0
15 9 1 0
18 17 1 0
18 16 1 0
19 10 2 0
20 10 1 0
20 7 1 0
21 6 1 0
21 8 2 0
22 8 1 0
23 7 1 0
23 22 2 0
24 9 1 0
24 5 1 0
25 16 1 0
25 15 1 0
26 16 2 0
27 17 1 0
27 4 1 0
28 4 1 0
28 3 1 0
28 1 2 0
29 2 2 0
29 1 1 0
30 29 1 0
31 30 2 0
32 31 1 0
32 2 1 0
33 3 2 0
33 2 1 0
34 1 1 0
35 3 1 0
36 4 1 0
37 4 1 0
38 5 1 0
39 5 1 0
40 5 1 0
41 6 1 0
42 8 1 0
43 11 1 0
44 12 1 0
45 14 1 0
46 17 1 0
47 17 1 0
48 18 1 0
49 18 1 0
50 20 1 0
51 21 1 0
52 22 1 0
53 23 1 0
54 25 1 0
55 30 1 0
56 31 1 0
57 32 1 0
M END
> <ligand_id> (1046)
AK6_3DJ6_A_1
> <dft_energy> (1046)
-1136468.1077861558
$$$$
RDKit 3D
42 43 0 0 0 0 0 0 0 0999 V2000
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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
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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
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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
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3.3685 2.7135 1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
> <ligand_id> (1047)
AKJ_5WH6_A_601
> <dft_energy> (1047)
-704737.1976032825
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
1.3124 -0.9717 0.3013 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6579 0.2813 -0.5312 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5650 1.3369 -0.3368 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8190 0.7314 -0.6153 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9950 -0.5623 0.2098 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3187 -1.2624 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 -1.9661 0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8794 0.8313 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5588 1.8104 0.9905 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8259 1.6666 -0.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 -1.4693 -0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4297 -0.5395 0.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3345 -0.7014 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 -0.0063 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7464 2.1768 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9056 0.4899 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9904 -0.2972 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3461 -2.2309 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3566 -1.4338 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9413 -2.5401 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5018 0.1030 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4755 2.0159 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5868 2.0890 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3435 0.3679 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 1 1 0
8 2 1 0
9 3 1 0
10 4 1 0
11 5 1 0
11 1 1 0
12 6 1 0
1 13 1 1
2 14 1 6
3 15 1 6
4 16 1 6
5 17 1 1
18 6 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 12 1 0
M END
> <ligand_id> (1048)
ALL_1RPJ_A_291
> <dft_energy> (1048)
-431508.9678848101
$$$$
RDKit 3D
29 28 0 0 0 0 0 0 0 0999 V2000
-2.1220 0.8379 -0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2401 0.2972 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8694 0.9871 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7961 -0.9489 0.3405 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0890 -1.7728 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0650 -2.5277 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1427 -1.6046 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0423 -0.9807 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 0.5281 -0.2497 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0305 0.7598 0.9736 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9120 1.1879 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4216 1.2791 -1.4956 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3202 1.5157 0.7287 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3669 0.2881 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0709 1.4959 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5743 1.7354 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9307 -1.3436 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7320 -1.1144 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7854 -2.4948 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5088 -3.2003 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3435 -3.1439 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7573 -2.1732 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6456 -0.8196 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5906 -1.1051 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 -1.4751 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 0.9046 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2748 1.7414 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 0.5389 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5582 1.4306 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
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8 7 1 0
9 8 1 0
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13 11 2 0
14 3 1 0
15 3 1 0
16 3 1 0
17 4 1 0
18 5 1 0
19 5 1 0
20 6 1 0
21 6 1 0
22 7 1 0
23 7 1 0
24 8 1 0
25 8 1 0
9 26 1 6
27 10 1 0
28 10 1 0
29 12 1 0
M END
> <ligand_id> (1049)
ALY_4NR9_A_2005
> <dft_energy> (1049)
-407975.61526160355
$$$$
RDKit 3D
29 28 0 0 0 0 0 0 0 0999 V2000
2.1221 -0.8378 -0.9941 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2403 -0.2968 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8706 -0.9859 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7956 0.9491 0.3403 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 1.7725 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1435 1.6046 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0305 -0.7610 0.9735 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.3670 -0.2862 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0730 -1.4963 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5769 -1.7328 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9308 1.3443 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 1.1138 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7843 2.4945 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3427 3.1439 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6464 0.8198 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5920 1.1051 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0146 1.4740 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8744 -0.9055 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2714 -1.7434 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4423 -0.5370 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 -1.4303 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 9 1 0
12 11 1 0
13 11 2 0
14 3 1 0
15 3 1 0
16 3 1 0
17 4 1 0
18 5 1 0
19 5 1 0
20 6 1 0
21 6 1 0
22 7 1 0
23 7 1 0
24 8 1 0
25 8 1 0
9 26 1 6
27 10 1 0
28 10 1 0
29 12 1 0
M END
> <ligand_id> (1050)
ALY_5FE0_A_901
> <dft_energy> (1050)
-407976.25608736987
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
0.9070 -0.8782 -0.6195 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2370 0.6294 -0.6555 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6573 1.2854 0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8562 0.9945 0.6363 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0823 -0.5257 0.6124 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5692 -0.8973 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6593 -2.8425 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6178 -1.4297 0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 0.8288 -0.8036 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 2.6565 0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1473 -0.4730 -0.6755 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2095 -1.3528 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 1.0769 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1369 0.8465 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2840 1.3936 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6482 -0.9492 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1204 -0.4045 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 -1.9845 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 -3.2098 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2065 -3.1324 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6518 -3.2671 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0508 0.4740 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4083 3.0743 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 1.2495 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6187 -0.8539 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 1 0
8 1 1 0
9 2 1 0
10 3 1 0
11 4 1 0
12 5 1 0
12 1 1 0
13 6 1 0
1 14 1 6
2 15 1 6
3 16 1 1
4 17 1 1
5 18 1 1
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 7 1 0
24 9 1 0
25 10 1 0
26 11 1 0
27 13 1 0
M END
> <ligand_id> (1051)
AMG_1TOQ_A_501
> <dft_energy> (1051)
-456187.6556186635
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
-0.9071 0.8781 -0.6196 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.8563 -0.9942 0.6365 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0822 0.5260 0.6124 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.1472 0.4733 -0.6756 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1369 -0.8468 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2839 -1.3930 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6482 0.9496 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1204 0.4051 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 1.9850 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2088 3.1316 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 3.2668 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1781 3.2097 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0508 -0.4736 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4076 -3.0742 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2801 -1.2490 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6185 0.8541 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 1 0
8 1 1 0
9 2 1 0
10 3 1 0
11 4 1 0
12 5 1 0
12 1 1 0
13 6 1 0
1 14 1 6
2 15 1 6
3 16 1 1
4 17 1 1
5 18 1 1
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 7 1 0
24 9 1 0
25 10 1 0
26 11 1 0
27 13 1 0
M END
> <ligand_id> (1052)
AMG_2Z49_A_1403
> <dft_energy> (1052)
-456184.6416243252
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
0.9073 0.8780 0.6195 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2367 -0.6298 0.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6569 -1.2855 -0.6135 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.0822 0.5263 -0.6123 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5690 0.8982 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6608 2.8418 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6183 1.4291 -0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6098 -0.8296 0.8038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9087 -2.6567 -0.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2100 1.3525 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7635 -1.0771 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1368 -0.8468 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2843 -1.3928 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6481 0.9497 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1203 0.4058 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6704 1.9855 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6536 3.2672 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1811 3.2087 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2081 3.1313 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 -0.4748 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4070 -3.0742 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2804 -1.2489 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6189 0.8543 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 1 0
8 1 1 0
9 2 1 0
10 3 1 0
11 4 1 0
12 5 1 0
12 1 1 0
13 6 1 0
1 14 1 1
2 15 1 1
3 16 1 6
4 17 1 6
5 18 1 6
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 7 1 0
24 9 1 0
25 10 1 0
26 11 1 0
27 13 1 0
M END
> <ligand_id> (1053)
AMG_3CA5_A_267
> <dft_energy> (1053)
-456187.01871998503
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
0.9071 -0.8781 -0.6196 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.8561 0.9947 0.6359 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0821 -0.5256 0.6121 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.6583 -2.8430 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1791 -3.2103 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2044 -3.1334 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0510 0.4725 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4086 3.0742 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 1.2499 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6200 -0.8532 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 7 1 0
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10 3 1 0
11 4 1 0
12 5 1 0
12 1 1 0
13 6 1 0
1 14 1 6
2 15 1 6
3 16 1 1
4 17 1 1
5 18 1 1
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 7 1 0
24 9 1 0
25 10 1 0
26 11 1 0
27 13 1 0
M END
> <ligand_id> (1054)
AMG_4DDN_B_200
> <dft_energy> (1054)
-456192.16207748273
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
0.9069 0.8781 0.6194 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2373 -0.6295 0.6552 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6572 -1.2858 -0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8563 -0.9948 -0.6359 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0823 0.5254 -0.6125 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5692 0.8973 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 2.8426 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6179 1.4299 -0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 -0.8284 0.8026 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4191 -1.6575 0.4704 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1475 0.4734 0.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 1.3525 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7649 -1.0771 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1365 -0.8473 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2845 -1.3943 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6709 1.9844 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1787 3.2096 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 3.1328 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6519 3.2673 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0508 -0.4727 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4089 -3.0743 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2798 -1.2491 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6190 0.8547 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 1 0
8 1 1 0
9 2 1 0
10 3 1 0
11 4 1 0
12 5 1 0
12 1 1 0
13 6 1 0
1 14 1 1
2 15 1 1
3 16 1 6
4 17 1 6
5 18 1 6
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 7 1 0
24 9 1 0
25 10 1 0
26 11 1 0
27 13 1 0
M END
> <ligand_id> (1055)
AMG_4NDU_A_101
> <dft_energy> (1055)
-456191.01540175977
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
0.7576 0.0004 0.9434 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0226 1.2901 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5913 1.2598 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7839 0.0007 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6379 0.0004 1.0351 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.7958 2.0660 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6989 1.5987 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2510 1.2938 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1997 2.1522 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2018 -2.1529 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6988 -1.5973 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7953 -2.0656 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 -0.8865 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3455 0.8891 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0423 -0.8248 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0414 0.8250 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5303 0.0008 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
6 1 1 0
7 4 1 0
8 1 1 0
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1 12 1 1
13 2 1 0
14 2 1 0
15 3 1 0
16 3 1 0
4 17 1 6
18 5 1 0
19 5 1 0
20 6 1 0
21 6 1 0
22 7 1 0
23 7 1 0
24 9 1 0
25 9 1 0
26 9 1 0
M CHG 2 9 1 11 -1
M END
> <ligand_id> (1056)
AMH_5V3C_A_402
> <dft_energy> (1056)
-325905.5110523757
$$$$
RDKit 3D
26 28 0 0 0 0 0 0 0 0999 V2000
-3.4710 0.9862 -0.6512 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2662 0.2732 -0.6350 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1177 1.2984 -0.5933 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.7145 0.4352 1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7512 0.7700 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 1.2283 0.8643 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.0600 -0.5444 0.6579 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2845 -1.8420 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1343 -2.6765 -0.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6602 -0.3518 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4608 0.6115 2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6085 2.1719 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0174 -0.8027 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0224 -2.2960 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3577 -1.6322 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6732 -3.4975 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 7 1 0
10 9 2 0
11 10 1 0
11 5 1 0
12 11 1 0
12 3 1 0
13 12 1 0
14 13 1 0
14 2 1 0
15 14 1 0
16 15 1 0
17 1 1 0
2 18 1 6
3 19 1 6
20 9 1 0
21 10 1 0
12 22 1 1
14 23 1 1
24 15 1 0
25 15 1 0
26 16 1 0
M END
> <ligand_id> (1057)
ANU_1ZL2_B_7016
> <dft_energy> (1057)
-524071.65807764116
$$$$
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
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-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
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-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
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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
> <ligand_id> (1058)
AO6_6IPW_B_300
> <dft_energy> (1058)
-565400.0284849255
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
-0.7166 -1.5227 0.3359 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 -1.2073 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8950 -2.6367 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9134 1.0739 0.8026 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 2.0016 1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5291 2.0587 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4928 -0.0192 -0.9400 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.3742 0.5682 -2.1152 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5067 -2.7918 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8220 -2.0727 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1643 -3.2305 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4133 0.8576 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7397 -0.0064 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3744 1.8744 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4924 0.5621 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 -0.2388 -3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8823 2.4457 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6192 2.5687 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5268 -0.2600 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0732 1.7374 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1655 0.2242 -3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9803 -0.3131 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 2 1 0
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6 5 1 0
7 5 1 0
8 7 2 0
8 1 1 0
9 1 1 0
10 9 1 0
11 10 1 0
12 10 1 0
13 12 1 0
15 14 2 0
16 14 1 0
17 16 1 0
18 17 1 0
19 18 2 0
20 19 1 0
20 16 2 0
21 18 1 0
22 21 1 0
23 22 2 0
23 17 1 0
24 12 1 0
25 24 1 0
25 9 1 0
26 24 1 0
27 26 1 0
27 14 1 0
28 6 1 0
29 6 1 0
30 7 1 0
31 8 1 0
9 32 1 1
10 33 1 1
34 11 1 0
12 35 1 6
36 13 1 0
37 20 1 0
38 22 1 0
39 23 1 0
24 40 1 6
41 26 1 0
42 26 1 0
43 27 1 0
M END
> <ligand_id> (1059)
AO9_3Q8H_A_165
> <dft_energy> (1059)
-1057370.24396578
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
0.1548 3.0692 -0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3931 1.1695 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5661 0.9834 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4174 0.8125 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6737 -2.6768 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5458 -1.1987 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8108 -2.4992 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5361 -1.8437 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9922 1.1799 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1487 1.9799 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5872 1.6707 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5452 -0.6060 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0455 -2.5637 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6228 -2.2667 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 3 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 7 1 0
9 8 1 0
10 8 2 0
11 10 1 0
11 4 2 0
12 11 1 0
13 12 1 0
13 3 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 16 1 0
21 20 2 0
22 7 1 0
23 9 1 0
24 9 1 0
25 12 1 0
26 14 1 0
27 15 1 0
28 17 1 0
29 18 1 0
30 19 1 0
31 20 1 0
32 21 1 0
M END
> <ligand_id> (1060)
AOB_4CM6_A_1270
> <dft_energy> (1060)
-582258.286985796
$$$$
RDKit 3D
26 28 0 0 0 0 0 0 0 0999 V2000
2.6620 -0.5744 -0.7642 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0744 0.6515 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5169 2.5838 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1164 1.0666 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3237 0.3957 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2823 -0.9681 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8438 -0.9930 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 -2.9685 -0.3593 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0526 -1.6285 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 0.3906 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 2.3943 0.3745 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1350 1.3891 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 1.1772 0.3786 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9543 1.1789 -2.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7199 -0.9788 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1987 -2.0112 0.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 0.1164 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 -1.1382 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1056 3.5646 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2632 0.9261 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1845 -1.5441 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0724 -1.5602 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5598 3.1197 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0973 2.1440 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2555 -0.2987 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 0.4993 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
5 4 2 0
6 5 1 0
9 8 1 0
9 7 1 0
9 6 2 0
10 7 2 0
10 4 1 0
11 4 1 0
11 3 1 0
12 10 1 0
12 3 2 0
13 12 1 0
13 2 1 0
14 2 2 0
15 1 1 0
16 15 2 0
17 15 1 0
17 13 1 0
18 1 1 0
19 3 1 0
20 5 1 0
21 6 1 0
22 7 1 0
23 11 1 0
13 24 1 1
25 17 1 0
26 17 1 0
M END
> <ligand_id> (1061)
AOJ_5WHR_A_502
> <dft_energy> (1061)
-516507.4912658752
$$$$
RDKit 3D
26 25 0 0 0 0 0 0 0 0999 V2000
-0.1224 0.0658 0.9986 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6858 -1.1120 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0232 -2.0191 -0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9609 -1.4136 0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 1.1287 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5488 1.8982 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0964 0.9759 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0972 -0.0346 -1.4027 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0232 0.7525 0.4504 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1009 0.2390 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4207 -1.0462 -0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2182 1.1692 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1626 -0.3852 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8052 1.8282 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0858 0.6453 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 2.3848 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 2.6652 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3719 1.5575 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 0.4581 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1992 0.3853 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5998 -1.6123 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3804 -0.6692 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1600 -2.3008 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9198 2.1970 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0947 0.9310 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 1.0232 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 1 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 1 1 0
10 9 2 0
11 10 1 0
12 10 1 0
1 13 1 1
14 5 1 0
15 5 1 0
16 6 1 0
17 6 1 0
18 7 1 0
19 7 1 0
20 8 1 0
21 11 1 0
22 8 1 0
23 4 1 0
24 12 1 0
25 12 1 0
26 12 1 0
M END
> <ligand_id> (1062)
AOR_3KZN_A_345
> <dft_energy> (1062)
-383277.03783618467
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
0.7988 0.5599 -0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2466 0.5875 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4785 1.5885 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0091 1.5129 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1504 0.2479 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 -1.0593 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8966 -0.2409 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5551 0.0749 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2525 -0.2902 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5284 -1.0215 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -0.7404 -0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2139 -2.1815 0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9964 -1.2925 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4219 1.0601 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0632 1.3041 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5876 1.5488 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0981 0.8047 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3175 0.6081 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5933 1.3220 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 2.5921 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4044 2.0919 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8804 1.9563 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9548 -1.8957 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9584 -0.4327 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0323 -1.3470 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 -2.3100 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1127 1.8896 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6966 2.3215 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
4 3 1 0
5 1 1 0
6 5 2 0
8 4 1 0
9 8 2 0
9 1 1 0
10 8 1 0
11 10 1 0
11 2 1 0
12 10 2 0
13 7 2 0
13 6 1 0
14 7 1 0
15 14 2 0
15 5 1 0
16 1 1 0
17 2 1 0
18 2 1 0
19 3 1 0
20 3 1 0
21 4 1 0
22 4 1 0
23 6 1 0
24 7 1 0
25 9 1 0
26 13 1 0
27 14 1 0
28 15 1 0
M END
> <ligand_id> (1063)
AOY_5WI1_A_901
> <dft_energy> (1063)
-420915.99025338184
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
-1.4881 0.8516 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3666 -0.3933 0.1124 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5472 -1.6312 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1174 -1.6566 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9366 -1.2619 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 -0.5508 0.4222 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6945 0.8179 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0745 1.4186 -0.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2039 1.2299 1.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5965 0.9105 -1.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 1.7159 0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9189 -0.6121 -1.2106 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 -1.3763 -0.5728 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1987 -0.2632 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1087 -2.4950 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5098 -1.6765 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0627 -0.9838 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1116 -2.6574 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2834 -2.1552 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5002 -0.5891 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8826 -0.3764 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1642 -0.7004 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4998 1.9093 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4760 0.1864 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2028 -1.5224 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6587 -0.9261 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1193 1.7213 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 1 2 0
9 1 1 0
10 7 1 0
11 7 2 0
12 2 1 0
13 6 1 0
2 14 1 1
15 3 1 0
16 3 1 0
17 4 1 0
18 4 1 0
19 5 1 0
20 5 1 0
6 21 1 1
22 12 1 0
23 9 1 0
24 12 1 0
25 13 1 0
26 13 1 0
27 10 1 0
M END
> <ligand_id> (1064)
API_2DAP_A_902
> <dft_energy> (1064)
-430528.95808242273
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
1.6952 0.8175 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1709 -0.5515 -0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9357 -1.2622 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1181 -1.6563 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 -1.6312 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3671 -0.3925 -0.1130 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4876 0.8518 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3881 1.7156 -0.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5985 0.9104 1.3775 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0733 1.4176 0.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2033 1.2308 -1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8184 -1.3772 0.5721 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9215 -0.6105 1.2093 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 -0.3775 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2818 -2.1557 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 -0.5893 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0632 -0.9831 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 -2.6570 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1097 -2.4943 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5106 -1.6780 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1980 -0.2619 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6584 -0.9268 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1222 1.7215 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2027 -1.5238 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4985 1.9096 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4785 0.1884 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1678 -0.6990 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 1 2 0
9 1 1 0
10 7 2 0
11 7 1 0
12 2 1 0
13 6 1 0
2 14 1 6
15 3 1 0
16 3 1 0
17 4 1 0
18 4 1 0
19 5 1 0
20 5 1 0
6 21 1 6
22 12 1 0
23 9 1 0
24 12 1 0
25 11 1 0
26 13 1 0
27 13 1 0
M END
> <ligand_id> (1065)
API_3WBF_C_301
> <dft_energy> (1065)
-430529.20771533245
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
-1.4882 -0.8518 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3671 0.3929 -0.1126 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5474 1.6309 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1177 1.6562 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9364 1.2621 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 0.5512 -0.4223 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6950 -0.8177 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 -1.2305 -1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0740 -1.4177 0.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 -1.7155 -0.6917 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5978 -0.9109 1.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9200 0.6119 1.2101 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 1.3767 0.5728 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1987 0.2627 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5098 1.6763 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0629 0.9830 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1111 2.6568 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2829 2.1557 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5002 0.5894 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 0.3772 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1656 0.6960 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4993 -1.9093 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4807 -0.1845 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1210 -1.7218 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2030 1.5220 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6591 0.9267 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 1 1 0
9 1 2 0
10 7 2 0
11 7 1 0
12 2 1 0
13 6 1 0
2 14 1 6
15 3 1 0
16 3 1 0
17 4 1 0
18 4 1 0
19 5 1 0
20 5 1 0
6 21 1 6
22 12 1 0
23 8 1 0
24 12 1 0
25 11 1 0
26 13 1 0
27 13 1 0
M END
> <ligand_id> (1066)
API_4G4V_A_201
> <dft_energy> (1066)
-430529.40287068713
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
1.6949 -0.8177 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1712 0.5510 0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9361 1.2620 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1176 1.6562 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 1.6314 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 0.3929 0.1132 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4879 -0.8515 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5975 -0.9101 -1.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3879 -1.7160 0.6909 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2033 -1.2304 1.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0741 -1.4177 -0.8062 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8192 1.3766 -0.5719 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9214 0.6109 -1.2091 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8819 0.3767 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2825 2.1556 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4994 0.5894 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0629 0.9829 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1116 2.6568 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1089 2.4947 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 1.6785 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1979 0.2629 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2040 1.5228 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6596 0.9265 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 -1.7210 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4987 -1.9093 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4811 -0.1866 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1678 0.6962 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 1 1 0
9 1 2 0
10 7 1 0
11 7 2 0
12 2 1 0
13 6 1 0
2 14 1 1
15 3 1 0
16 3 1 0
17 4 1 0
18 4 1 0
19 5 1 0
20 5 1 0
6 21 1 1
22 12 1 0
23 12 1 0
24 8 1 0
25 10 1 0
26 13 1 0
27 13 1 0
M END
> <ligand_id> (1067)
API_4G88_G_401
> <dft_energy> (1067)
-430530.96095520345
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
1.6952 -0.8175 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 0.5514 0.4223 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9361 1.2621 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1177 1.6561 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 1.6310 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3669 0.3927 0.1135 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4877 -0.8519 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5973 -0.9104 -1.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 -1.7155 0.6915 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2027 -1.2309 1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0742 -1.4178 -0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8183 1.3770 -0.5730 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9220 0.6113 -1.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8824 0.3778 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2824 2.1557 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4998 0.5893 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1112 2.6567 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1090 2.4944 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1976 0.2619 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6597 0.9279 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2032 1.5207 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1203 -1.7212 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4979 -1.9096 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1687 0.7000 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4795 -0.1873 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
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18 4 1 0
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20 5 1 0
6 21 1 1
22 12 1 0
23 12 1 0
24 8 1 0
25 10 1 0
26 13 1 0
27 13 1 0
M END
> <ligand_id> (1068)
API_4Q6O_A_504
> <dft_energy> (1068)
-430530.8136996987
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
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-2.2033 -1.5227 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
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23 12 1 0
24 8 1 0
25 10 1 0
26 13 1 0
27 13 1 0
M END
> <ligand_id> (1069)
API_4WCK_A_533
> <dft_energy> (1069)
-430530.8510559748
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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23 11 1 0
24 12 1 0
25 13 1 0
26 16 1 0
27 16 1 0
28 17 1 0
29 17 1 0
30 18 1 0
31 18 1 0
32 18 1 0
M END
> <ligand_id> (1070)
AQ1_5WI0_A_901
> <dft_energy> (1070)
-529458.5621593144
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
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25 12 1 0
26 12 1 0
27 12 1 0
M CHG 4 3 -1 5 1 12 1 13 -1
M END
> <ligand_id> (1071)
AQK_5OTC_A_301
> <dft_energy> (1071)
-430468.1970467553
$$$$
RDKit 3D
30 29 0 0 0 0 0 0 0 0999 V2000
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25 11 1 0
26 12 1 0
27 12 1 0
28 13 1 0
29 8 1 0
30 13 1 0
M END
> <ligand_id> (1072)
AQQ_5OTA_A_301
> <dft_energy> (1072)
-455211.68093957147
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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25 13 1 0
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14 27 1 1
28 15 1 0
16 29 1 6
30 17 1 0
M END
> <ligand_id> (1073)
AR3_1P5Z_B_304
> <dft_energy> (1073)
-559598.1671697906
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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4 3 1 0
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10 9 1 0
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12 9 1 0
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9 23 1 1
24 10 1 0
25 10 1 0
26 11 1 0
27 12 1 0
28 12 1 0
13 29 1 6
30 15 1 0
31 19 1 0
32 19 1 0
M END
> <ligand_id> (1074)
ARJ_2ZJ1_B_500
> <dft_energy> (1074)
-581758.060537957
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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30 15 1 0
31 19 1 0
32 19 1 0
M END
> <ligand_id> (1075)
ARJ_5AXC_C_503
> <dft_energy> (1075)
-581759.8183829224
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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20 7 1 0
21 8 1 0
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M END
> <ligand_id> (1076)
ASO_2ASV_A_1998
> <dft_energy> (1076)
-384276.42618784274
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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2.0240 -1.7051 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4790 -0.0514 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 1 1 0
13 1 1 0
2 14 1 6
3 15 1 1
4 16 1 6
5 17 1 1
18 6 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 11 1 0
M END
> <ligand_id> (1077)
ASO_4GN8_B_316
> <dft_energy> (1077)
-384272.64674834016
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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12 1 1 0
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4 16 1 1
5 17 1 6
18 6 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 11 1 0
M END
> <ligand_id> (1078)
ASO_6L0Z_A_412
> <dft_energy> (1078)
-384268.56727334595
$$$$
RDKit 3D
33 36 0 0 0 0 0 0 0 0999 V2000
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29 10 1 0
30 11 1 0
31 16 1 0
32 17 1 0
33 19 1 0
M CHG 2 20 1 22 -1
M END
> <ligand_id> (1079)
ATU_1Q3W_B_501
> <dft_energy> (1079)
-631846.4788321939
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
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4 21 1 6
22 8 1 0
23 8 1 0
24 10 1 0
25 11 1 0
26 13 1 0
M END
> <ligand_id> (1080)
AVI_4PIN_A_401
> <dft_energy> (1080)
-393958.199651008
$$$$
RDKit 3D
29 29 0 0 0 0 0 0 0 0999 V2000
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1.8612 -0.1332 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 2 5 -1 14 1
M END
> <ligand_id> (1081)
AVJ_6FNQ_B_401
> <dft_energy> (1081)
-418616.33089587354
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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6 25 1 1
26 10 1 0
27 10 1 0
28 12 1 0
29 13 1 0
30 14 1 0
M END
> <ligand_id> (1082)
AVO_6FNT_B_401
> <dft_energy> (1082)
-442578.45770499407
$$$$
RDKit 3D
55 58 0 0 0 0 0 0 0 0999 V2000
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-0.3570 -4.2607 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1307 -4.2400 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 -4.4621 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8749 -4.0059 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0005 2.2636 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9801 1.1320 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5539 0.7437 -2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2296 2.3163 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1911 1.7173 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9697 2.6653 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3212 1.6463 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7633 0.0003 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5829 1.3053 2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1550 0.6711 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9460 -4.4253 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4376 -2.8647 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7871 -0.7810 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
8 7 1 0
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10 9 2 0
10 1 1 0
11 3 1 0
12 4 2 0
12 2 1 0
13 8 1 0
14 13 2 0
15 11 2 0
17 14 1 0
21 18 1 0
21 9 1 0
22 20 1 0
22 19 1 0
22 16 1 0
23 15 1 0
23 7 2 0
24 5 2 0
25 6 2 0
26 16 2 0
26 14 1 0
27 25 1 0
27 24 1 0
27 10 1 0
28 15 1 0
29 22 1 0
30 21 1 0
30 11 1 0
31 12 1 0
32 16 1 0
32 13 1 0
33 1 1 0
34 2 1 0
35 3 1 0
36 4 1 0
37 5 1 0
38 6 1 0
39 7 1 0
40 17 1 0
41 17 1 0
42 17 1 0
43 18 1 0
44 18 1 0
45 18 1 0
46 19 1 0
47 19 1 0
48 19 1 0
49 20 1 0
50 20 1 0
51 20 1 0
21 52 1 6
53 28 1 0
54 28 1 0
55 29 1 0
M END
> <ligand_id> (1083)
AWF_4CCU_A_1500
> <dft_energy> (1083)
-1148487.7769138163
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
3.8057 0.0913 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4206 -0.3267 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.8361 1.0441 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 -1.2555 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6502 1.6669 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8873 1.6349 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 2.8471 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7854 -2.7485 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1169 -3.2284 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
3 1 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 7 2 0
9 8 1 0
10 8 1 0
11 10 2 0
11 6 1 0
12 11 1 0
13 1 1 0
14 1 1 0
15 2 1 0
16 2 1 0
17 3 1 0
18 4 1 0
19 9 1 0
20 9 1 0
21 12 1 0
22 12 1 0
M END
> <ligand_id> (1084)
AX3_3BMN_A_270
> <dft_energy> (1084)
-353663.6134261661
$$$$
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
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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
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-0.2086 -2.5314 0.5283 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0997 -1.4990 2.1344 S 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2592 0.2992 2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8209 1.6079 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
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-2.4296 0.9864 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
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6 4 1 0
7 6 1 0
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8 2 1 0
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11 10 2 0
11 1 1 0
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13 12 1 0
14 13 1 0
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16 14 1 0
17 16 2 0
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21 19 1 0
22 21 1 0
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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
> <ligand_id> (1085)
AXA_3DNG_A_1
> <dft_energy> (1085)
-1192449.8987479804
$$$$
RDKit 3D
58 63 0 0 0 0 0 0 0 0999 V2000
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3.1725 -1.2991 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5694 1.8735 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3869 3.7330 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 10 1 0
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18 17 1 0
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22 20 1 0
23 22 2 0
24 23 1 0
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26 25 1 0
27 26 1 0
28 27 1 0
29 28 2 0
30 28 2 0
31 28 1 0
32 31 1 0
33 32 1 0
33 26 2 0
34 33 1 0
34 24 1 0
35 34 2 0
36 35 1 0
37 35 1 0
37 22 1 0
38 1 1 0
39 1 1 0
40 9 1 0
41 9 1 0
42 10 1 0
43 10 1 0
44 11 1 0
45 11 1 0
46 13 1 0
47 15 1 0
48 16 1 0
49 18 1 0
50 18 1 0
51 19 1 0
52 27 1 0
53 27 1 0
54 31 1 0
55 31 1 0
56 32 1 0
57 32 1 0
58 37 1 0
M CHG 2 25 1 36 -1
M END
> <ligand_id> (1086)
AXB_3DPE_A_1
> <dft_energy> (1086)
-1537395.295650853
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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3.4564 2.8451 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 15 1 0
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31 4 1 0
32 4 1 0
33 6 1 0
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35 8 1 0
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37 13 1 0
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40 18 1 0
41 21 1 0
42 22 1 0
43 25 1 0
44 26 1 0
45 27 1 0
46 28 1 0
M END
> <ligand_id> (1087)
AXI_4AG8_A_2000
> <dft_energy> (1087)
-967902.0925416589
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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-4.9664 0.8412 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9661 -0.0210 0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1938 0.4432 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5212 1.7884 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4917 2.6919 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1983 2.2171 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8433 -1.1999 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8293 -2.5103 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8094 -2.0027 3.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 -1.0545 3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 2.8545 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0782 4.1894 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1018 3.2158 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4427 0.9536 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6301 0.9840 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7799 0.9176 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0373 -3.1722 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6689 -3.5630 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1919 -1.6594 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8371 1.0261 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9597 -0.3035 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5455 2.1156 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6970 3.7494 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3715 2.8908 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 5 1 0
10 9 2 0
10 8 1 0
11 9 1 0
12 11 1 0
13 12 1 0
14 13 2 0
15 12 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 1 0
20 19 2 0
20 16 1 0
20 14 1 0
21 19 1 0
22 21 2 0
23 22 1 0
24 23 2 0
25 24 1 0
26 25 2 0
27 26 1 0
28 27 2 0
28 23 1 0
29 3 1 0
30 4 1 0
31 4 1 0
32 4 1 0
33 6 1 0
34 7 1 0
35 8 1 0
36 10 1 0
37 13 1 0
38 14 1 0
39 15 1 0
40 18 1 0
41 21 1 0
42 22 1 0
43 25 1 0
44 26 1 0
45 27 1 0
46 28 1 0
M END
> <ligand_id> (1088)
AXI_4WA9_A_9000
> <dft_energy> (1088)
-967907.2813609658
$$$$
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
> <ligand_id> (1089)
AXL_6I1F_A_701
> <dft_energy> (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
> <ligand_id> (1090)
AXU_6ITJ_B_801
> <dft_energy> (1090)
-775313.0551696433
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
-2.0377 1.1341 0.6136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8654 0.3769 0.8531 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9820 -1.0323 0.2239 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1319 -1.9546 0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 -0.9559 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3974 -0.1862 -1.6243 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 1.2130 0.2634 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6833 0.8468 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1179 -0.4443 0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 1.1681 -1.1922 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7887 0.6879 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7048 0.2519 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 -1.4064 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 -1.6031 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7038 -0.5037 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 -1.9666 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5674 -0.1796 -2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0959 2.2537 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6834 0.8933 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3913 1.5919 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9655 -0.5326 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 1.6005 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 2 1 0
8 7 1 0
9 8 1 0
10 7 1 0
10 6 1 0
11 1 1 0
2 12 1 1
3 13 1 6
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
7 18 1 6
19 8 1 0
20 8 1 0
21 9 1 0
22 10 1 0
M END
> <ligand_id> (1091)
AZF_2J7H_B_1445
> <dft_energy> (1091)
-334618.2821627208
$$$$
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
> <ligand_id> (1092)
AZZ_4LHM_A_510
> <dft_energy> (1092)
-605027.205943953
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
0.7253 2.0160 -0.4520 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6012 -1.3401 1.4084 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7246 1.2497 0.7193 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6844 0.0746 0.4891 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9974 0.5194 0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1828 -0.7719 -0.7080 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6448 -2.0876 -0.6421 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3679 -0.7160 -0.8418 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8139 0.1191 -1.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0058 -0.3409 0.5099 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5685 0.8788 1.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5457 -0.3574 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1056 0.5514 -0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 1.9269 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6864 -0.5387 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 1.0621 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6066 -0.3671 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3694 -2.4896 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 -1.7227 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 1.0252 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8864 -0.0777 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8565 -1.3916 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7294 0.4046 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0
4 3 1 0
5 4 1 0
6 4 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
10 2 1 1
11 10 1 0
11 3 1 0
12 10 1 0
13 12 1 0
3 14 1 1
4 15 1 1
16 5 1 0
6 17 1 6
18 7 1 0
8 19 1 6
20 9 1 0
21 12 1 0
22 12 1 0
23 13 1 0
M END
> <ligand_id> (1093)
B0D_3IJ8_A_503
> <dft_energy> (1093)
-508901.72131481464
$$$$
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
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-3.6624 2.4256 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1331 -2.2021 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0866 -0.1485 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (1094)
B0H_6EKQ_B_801
> <dft_energy> (1094)
-897781.8925396993
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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4.6971 2.2832 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9074 1.2959 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4374 2.6294 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8655 -2.2338 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
6 4 2 0
7 6 1 0
8 7 2 0
9 8 1 0
9 5 1 0
10 9 2 0
10 4 1 0
11 2 2 0
11 1 1 0
13 12 2 0
14 1 2 0
15 12 1 0
15 2 1 0
16 15 1 0
17 5 1 0
18 13 1 0
18 2 1 0
19 18 2 0
19 14 1 0
20 3 1 0
21 3 1 0
22 5 1 0
23 5 1 0
24 6 1 0
25 7 1 0
26 8 1 0
27 10 1 0
28 11 1 0
29 14 1 0
30 16 1 0
31 16 1 0
32 16 1 0
33 17 1 0
34 19 1 0
M END
> <ligand_id> (1095)
B0N_5OWM_A_201
> <dft_energy> (1095)
-514963.76219384134
$$$$
RDKit 3D
41 44 0 0 0 0 0 0 0 0999 V2000
-4.3066 -2.8016 -1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1920 -2.4580 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9268 -1.7051 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8079 -2.4273 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 3.1702 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3074 1.5560 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2941 0.7032 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8814 -0.5480 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0395 4.1223 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8610 -0.9497 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2797 -0.5009 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8286 0.2729 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5225 2.2489 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 3 1 0
7 4 2 0
9 8 2 0
10 5 2 0
14 12 1 0
14 7 1 0
14 6 2 0
15 11 2 0
15 8 1 0
16 13 1 0
17 9 1 0
18 17 2 0
18 11 1 0
19 16 2 0
19 5 1 0
20 17 1 0
21 20 2 0
22 15 1 0
22 13 1 0
23 21 1 0
23 18 1 0
23 1 1 0
24 16 1 0
24 12 1 0
24 10 1 0
25 13 2 0
26 1 1 0
27 1 1 0
28 1 1 0
29 2 1 0
30 3 1 0
31 4 1 0
32 5 1 0
33 6 1 0
34 7 1 0
35 8 1 0
36 9 1 0
37 10 1 0
38 11 1 0
39 12 1 0
40 12 1 0
41 22 1 0
M END
> <ligand_id> (1096)
B0Q_5OWW_C_201
> <dft_energy> (1096)
-690294.3401992879
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
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3.1779 1.5624 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2063 0.7228 -0.1759 F 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
7 6 1 0
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9 6 1 0
10 9 1 0
11 10 2 0
11 3 1 0
12 9 2 0
12 4 1 0
13 2 1 0
13 1 2 0
14 2 2 0
15 14 1 0
15 1 1 0
16 1 1 0
17 16 1 0
18 17 1 0
19 16 1 0
20 19 1 0
21 20 1 0
22 21 1 0
23 20 1 0
24 23 1 0
25 23 1 0
25 17 1 0
26 25 1 0
27 4 1 0
28 10 1 0
29 11 1 0
30 12 1 0
31 15 1 0
16 32 1 6
17 33 1 1
34 18 1 0
20 35 1 6
36 21 1 0
37 21 1 0
38 22 1 0
23 39 1 1
40 24 1 0
25 41 1 6
42 26 1 0
M END
> <ligand_id> (1097)
B0Z_5OWZ_A_903
> <dft_energy> (1097)
-892385.3652015852
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
-0.4463 -0.6314 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
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6 1 1 0
8 7 1 0
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10 9 1 0
11 10 2 0
11 3 1 0
12 4 1 0
12 9 2 0
13 2 1 0
13 1 2 0
14 1 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 16 1 0
20 19 1 0
21 19 1 0
22 21 1 0
23 21 1 0
23 14 1 0
24 23 1 0
25 4 1 0
26 6 1 0
27 7 1 0
28 7 1 0
29 7 1 0
30 10 1 0
31 11 1 0
32 12 1 0
14 33 1 1
16 34 1 1
35 17 1 0
36 17 1 0
37 18 1 0
19 38 1 6
39 20 1 0
21 40 1 1
41 22 1 0
23 42 1 6
43 24 1 0
M END
> <ligand_id> (1098)
B1K_5OX1_A_901
> <dft_energy> (1098)
-752657.2824081723
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
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19 10 1 0
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2 24 1 1
3 25 1 6
26 4 1 0
5 27 1 1
28 6 1 0
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30 8 1 0
9 31 1 1
32 10 1 0
33 12 1 0
34 15 1 0
35 16 1 0
36 18 1 0
37 19 1 0
38 22 1 0
39 22 1 0
40 23 1 0
M END
> <ligand_id> (1099)
B1N_5OX3_A_901
> <dft_energy> (1099)
-727983.9339441415
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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3.0415 1.6243 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4171 2.2871 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6943 1.5848 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 3 1 0
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10 9 1 0
11 7 1 0
12 11 1 0
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14 13 1 0
15 13 1 0
15 1 1 0
16 15 1 0
16 8 1 0
17 2 1 0
17 1 2 0
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19 18 1 0
19 1 1 0
20 3 2 0
21 20 1 0
22 21 2 0
22 4 1 0
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24 4 1 0
25 5 1 0
26 6 1 0
7 27 1 6
8 28 1 1
29 9 1 0
30 9 1 0
31 10 1 0
11 32 1 1
33 12 1 0
13 34 1 6
35 14 1 0
15 36 1 1
37 19 1 0
38 20 1 0
39 21 1 0
40 23 1 0
41 23 1 0
M END
> <ligand_id> (1100)
B1W_5OX4_A_901
> <dft_energy> (1100)
-715509.5288383677
$$$$
RDKit 3D
46 50 0 0 0 0 0 0 0 0999 V2000
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3.5021 3.0590 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0398 3.4246 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9580 1.6426 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 4 1 0
11 9 1 0
14 13 1 0
15 14 1 0
15 12 2 0
16 15 1 0
17 12 1 0
17 11 2 0
18 16 2 0
18 11 1 0
19 18 1 0
19 10 2 0
20 10 1 0
20 9 2 0
21 9 1 0
22 21 1 0
23 22 1 0
23 1 1 0
24 1 1 0
25 23 2 0
25 2 1 0
26 3 1 0
27 26 2 0
28 27 1 0
28 24 2 0
28 4 1 0
29 8 2 0
29 7 1 0
30 5 1 0
31 6 1 0
32 7 1 0
33 8 1 0
34 10 1 0
35 12 1 0
36 13 1 0
37 13 1 0
38 13 1 0
39 16 1 0
40 20 1 0
41 21 1 0
42 22 1 0
43 22 1 0
44 26 1 0
45 27 1 0
46 29 1 0
M END
> <ligand_id> (1101)
B2D_3I5N_A_1
> <dft_energy> (1101)
-796816.7564785756
$$$$
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
3.0884 -0.8979 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 1 1 0
13 1 1 0
14 1 1 0
15 2 1 0
16 2 1 0
17 8 1 0
18 8 1 0
19 8 1 0
20 11 1 0
21 11 1 0
M END
> <ligand_id> (1102)
B2J_3B24_A_237
> <dft_energy> (1102)
-534808.7760580502
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
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3.5628 0.3680 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0367 0.1417 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3485 -0.4486 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2990 -0.4116 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5556 1.0954 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0880 3.8465 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
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17 12 1 0
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19 1 1 0
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22 4 1 0
23 4 1 0
24 5 1 0
25 6 1 0
26 13 1 0
27 15 1 0
28 15 1 0
29 15 1 0
30 18 1 0
31 18 1 0
M END
> <ligand_id> (1103)
B2K_3B25_A_1
> <dft_energy> (1103)
-739589.5741119202
$$$$
RDKit 3D
36 39 0 0 0 0 0 0 0 0999 V2000
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4.9089 -2.8040 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9267 -1.3955 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2995 2.7041 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
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6 5 1 0
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9 8 1 0
9 4 1 0
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11 10 1 0
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13 12 1 0
13 8 2 0
14 13 1 0
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16 14 1 0
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18 17 1 0
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20 19 2 0
20 15 1 0
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22 1 1 0
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27 6 1 0
28 7 1 0
29 11 1 0
30 12 1 0
31 16 1 0
32 18 1 0
33 18 1 0
34 18 1 0
35 21 1 0
36 21 1 0
M END
> <ligand_id> (1104)
B2L_3B26_A_1
> <dft_energy> (1104)
-562865.7488368882
$$$$
RDKit 3D
45 47 0 0 0 0 0 0 0 0999 V2000
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40 15 1 0
41 17 1 0
42 19 1 0
43 22 1 0
44 24 1 0
45 25 1 0
M END
> <ligand_id> (1105)
B2Z_5AE1_C_888
> <dft_energy> (1105)
-722567.1012625113
$$$$
RDKit 3D
50 54 0 0 0 0 0 0 0 0999 V2000
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3 2 2 0
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5 4 2 0
6 5 1 0
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7 2 1 0
8 6 1 0
9 8 1 0
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11 10 1 0
12 11 1 0
13 9 1 0
13 12 1 0
14 8 1 0
15 14 2 0
15 7 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
22 19 1 0
23 22 1 0
24 23 2 0
25 24 1 0
26 25 2 0
27 26 1 0
28 27 2 0
28 23 1 0
29 1 1 0
30 1 1 0
31 4 1 0
32 9 1 0
33 10 1 0
34 10 1 0
35 11 1 0
36 11 1 0
37 12 1 0
38 12 1 0
39 13 1 0
40 13 1 0
41 14 1 0
42 17 1 0
43 18 1 0
44 20 1 0
45 21 1 0
46 24 1 0
47 25 1 0
48 26 1 0
49 27 1 0
50 28 1 0
M END
> <ligand_id> (1106)
B43_3GEN_A_1
> <dft_energy> (1106)
-743466.1800131808
$$$$
RDKit 3D
54 57 0 0 0 0 0 0 0 0999 V2000
-1.0646 0.8516 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
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16 15 1 0
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18 15 1 0
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38 9 1 0
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41 14 1 0
42 19 1 0
43 21 1 0
44 24 1 0
45 25 1 0
46 27 1 0
47 27 1 0
48 27 1 0
49 29 1 0
50 29 1 0
51 29 1 0
52 30 1 0
53 30 1 0
54 30 1 0
M END
> <ligand_id> (1107)
B5X_6J3C_A_407
> <dft_energy> (1107)
-869562.3272127163
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
5.3494 -0.7573 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2795 -0.5325 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
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26 13 1 0
27 14 1 0
28 14 1 0
29 14 1 0
30 15 1 0
31 15 1 0
32 15 1 0
33 17 1 0
34 19 1 0
M END
> <ligand_id> (1108)
B7H_5ALY_A_1555
> <dft_energy> (1108)
-611310.9916362265
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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28 16 1 0
29 17 1 0
M END
> <ligand_id> (1109)
B86_3IPX_A_262
> <dft_energy> (1109)
-574675.2362790008
$$$$
RDKit 3D
54 58 0 0 0 0 0 0 0 0999 V2000
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23 22 1 0
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29 26 1 0
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40 11 1 0
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42 14 1 0
43 20 1 0
44 22 1 0
45 24 1 0
46 25 1 0
47 27 1 0
48 28 1 0
49 30 1 0
50 30 1 0
51 30 1 0
52 31 1 0
53 31 1 0
54 31 1 0
M END
> <ligand_id> (1110)
B90_3KF4_A_1
> <dft_energy> (1110)
-1060866.0108664215
$$$$
RDKit 3D
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M END
> <ligand_id> (1111)
B9U_6J84_A_402
> <dft_energy> (1111)
-601670.3917061124
$$$$
RDKit 3D
36 37 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1112)
BAU_1U1C_A_5400
> <dft_energy> (1112)
-598779.4943425931
$$$$
RDKit 3D
36 37 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1113)
BAU_3EUF_C_400
> <dft_energy> (1113)
-598778.9313764467
$$$$
RDKit 3D
36 37 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1114)
BAU_3P0F_A_400
> <dft_energy> (1114)
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$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1115)
BAW_6ELO_A_301
> <dft_energy> (1115)
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$$$$
RDKit 3D
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-3.0628 2.7561 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1143 0.8987 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9295 -1.3743 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 -3.1521 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1030 -0.4024 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1012 -3.3181 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1745 -2.6506 2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0768 -3.8776 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 8 1 0
12 11 2 0
13 11 1 0
14 13 1 0
15 14 2 0
16 14 1 0
16 9 2 0
17 16 1 0
18 17 1 0
19 17 1 0
20 19 2 0
21 19 2 0
22 19 1 0
23 22 2 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
27 22 1 0
28 26 1 0
29 1 1 0
30 2 1 0
31 3 1 0
32 4 1 0
33 5 1 0
34 7 1 0
35 7 1 0
36 10 1 0
37 10 1 0
38 13 1 0
39 18 1 0
40 18 1 0
41 18 1 0
42 23 1 0
43 24 1 0
44 25 1 0
45 27 1 0
46 28 1 0
47 28 1 0
48 28 1 0
M END
> <ligand_id> (1116)
BBE_4B5B_C_400
> <dft_energy> (1116)
-1038622.9480253953
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
0.1683 0.2669 -0.9919 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2541 0.3095 -1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9401 0.1408 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3923 -0.1826 1.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2458 0.3991 0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8530 -0.9337 -1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7073 -2.0622 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0301 -1.6254 0.9493 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 1.4863 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 1.6155 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 0.7277 0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6663 0.2864 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6237 -0.4937 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6091 1.2587 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9117 -0.6941 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4795 -1.3056 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4006 -2.8714 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3152 -2.4631 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3060 -1.0457 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2449 2.3375 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7220 1.5434 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 1.4796 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 2.6212 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 -0.1752 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 3 1 0
6 1 1 0
7 6 1 0
8 7 1 0
9 1 1 0
10 9 1 0
11 10 1 0
12 5 1 0
13 2 1 0
14 2 1 0
15 6 1 0
16 6 1 0
17 7 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 9 1 0
22 10 1 0
23 10 1 0
24 11 1 0
M END
> <ligand_id> (1117)
BCN_1QUS_A_401
> <dft_energy> (1117)
-371800.91104735486
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
-0.0003 -0.8740 -0.3444 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 0.2578 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 1.6155 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1204 1.9959 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1217 1.9953 -0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2363 -1.6749 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4225 -0.8118 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0557 -0.1106 1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2355 -1.6753 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4219 -0.8123 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0557 -0.1118 1.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 -0.4519 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8895 0.2209 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8884 0.2202 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1177 -2.5247 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 -2.0385 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2538 -1.4804 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7516 -0.1275 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8401 0.8143 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4031 -2.0392 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1167 -2.5248 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 -0.1275 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2535 -1.4810 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8405 0.8134 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 3 1 0
6 1 1 0
7 6 1 0
8 7 1 0
9 1 1 0
10 9 1 0
11 10 1 0
12 1 1 0
13 2 1 0
14 2 1 0
15 6 1 0
16 6 1 0
17 7 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 9 1 0
22 10 1 0
23 10 1 0
24 11 1 0
M CHG 2 1 1 5 -1
M END
> <ligand_id> (1118)
BCN_2OV5_A_501
> <dft_energy> (1118)
-371787.2977959145
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
0.1693 -0.2678 0.9847 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2529 -0.3122 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9420 -0.1412 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 0.1858 -1.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2472 -0.4016 -0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9144 -1.4877 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5464 -1.6160 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6065 -0.7241 -0.8017 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8535 0.9308 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7067 2.0627 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0278 1.6287 -0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6693 -0.2869 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6214 0.4896 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6061 -1.2624 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 -2.3391 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7213 -1.5447 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7654 -1.4837 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9681 -2.6202 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 0.1774 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9124 0.6915 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4798 1.2982 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 2.8710 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3157 2.4636 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3038 1.0488 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 3 1 0
6 1 1 0
7 6 1 0
8 7 1 0
9 1 1 0
10 9 1 0
11 10 1 0
12 5 1 0
13 2 1 0
14 2 1 0
15 6 1 0
16 6 1 0
17 7 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 9 1 0
22 10 1 0
23 10 1 0
24 11 1 0
M END
> <ligand_id> (1119)
BCN_3KE7_B_1
> <dft_energy> (1119)
-371805.28520429775
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
0.1682 -0.2645 0.9929 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2543 -0.3032 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9398 -0.1387 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 0.1844 -1.2987 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2450 -0.4002 -0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9094 -1.4862 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5365 -1.6189 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6017 -0.7338 -0.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8565 0.9348 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7118 2.0624 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0328 1.6235 -0.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6650 -0.2896 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6215 0.5041 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6120 -1.2494 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 -2.3354 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7188 -1.5447 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7544 -1.4824 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9518 -2.6258 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 0.1698 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 0.6928 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 1.3088 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4066 2.8707 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 2.4650 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3071 1.0452 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 3 1 0
6 1 1 0
7 6 1 0
8 7 1 0
9 1 1 0
10 9 1 0
11 10 1 0
12 5 1 0
13 2 1 0
14 2 1 0
15 6 1 0
16 6 1 0
17 7 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 9 1 0
22 10 1 0
23 10 1 0
24 11 1 0
M END
> <ligand_id> (1120)
BCN_3THE_A_500
> <dft_energy> (1120)
-371800.7993750332
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
-0.1693 -0.2656 0.9865 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2530 -0.3083 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9414 -0.1402 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -0.4024 -0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3956 0.1862 -1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9130 -1.4866 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5425 -1.6188 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6038 -0.7290 -0.8029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8548 0.9332 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7092 2.0633 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0297 1.6270 -0.9489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6681 -0.2896 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6073 -1.2571 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6208 0.4956 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7211 -1.5427 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2442 -2.3371 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 -2.6239 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7606 -1.4866 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2378 0.1731 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4819 1.3029 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9135 0.6931 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3129 2.4652 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4037 2.8715 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3046 1.0478 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 1 1 0
10 9 1 0
11 10 1 0
12 4 1 0
13 2 1 0
14 2 1 0
15 6 1 0
16 6 1 0
17 7 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 9 1 0
22 10 1 0
23 10 1 0
24 11 1 0
M END
> <ligand_id> (1121)
BCN_3VRH_A_403
> <dft_energy> (1121)
-371797.9443915353
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
0.1688 0.2661 0.9930 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2536 0.3087 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9393 0.1412 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2450 0.3997 -0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3913 -0.1815 -1.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9136 1.4855 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5402 1.6165 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6032 0.7288 -0.8033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 -0.9351 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7061 -2.0628 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0297 -1.6258 -0.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6651 0.2876 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6087 1.2576 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6235 -0.4950 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7237 1.5412 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 2.3367 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9579 2.6223 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7575 1.4818 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 -0.1740 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 -1.3075 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9122 -0.6962 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3170 -2.4622 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3981 -2.8731 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3060 -1.0456 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 1 1 0
10 9 1 0
11 10 1 0
12 4 1 0
13 2 1 0
14 2 1 0
15 6 1 0
16 6 1 0
17 7 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 9 1 0
22 10 1 0
23 10 1 0
24 11 1 0
M END
> <ligand_id> (1122)
BCN_4HN4_B_406
> <dft_energy> (1122)
-371806.40737951815
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
0.1682 0.2669 -0.9875 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2541 0.3081 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9419 0.1390 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2468 0.4012 0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3956 -0.1880 1.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8552 -0.9311 -1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7107 -2.0618 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0314 -1.6261 0.9482 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9108 1.4881 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5420 1.6169 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6054 0.7286 0.8007 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6682 0.2878 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 -0.4961 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6097 1.2565 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9135 -0.6896 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4827 -1.3011 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4056 -2.8694 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3111 -2.4644 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3060 -1.0477 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2407 2.3381 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7180 1.5475 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 1.4809 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9602 2.6225 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2408 -0.1742 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 1 1 0
10 9 1 0
11 10 1 0
12 4 1 0
13 2 1 0
14 2 1 0
15 6 1 0
16 6 1 0
17 7 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 9 1 0
22 10 1 0
23 10 1 0
24 11 1 0
M END
> <ligand_id> (1123)
BCN_4OQQ_B_401
> <dft_energy> (1123)
-371799.60774154536
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
0.1687 -0.2667 0.9885 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2536 -0.3098 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9410 -0.1404 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3944 0.1856 -1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2462 -0.4011 -0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8535 0.9328 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7082 2.0626 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0300 1.6265 -0.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9132 -1.4867 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5426 -1.6169 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6047 -0.7278 -0.8024 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 -0.2876 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6223 0.4932 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6079 -1.2592 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9122 0.6930 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4797 1.3030 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4021 2.8711 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3140 2.4641 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3054 1.0474 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2448 -2.3378 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 -1.5435 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7608 -1.4828 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9616 -2.6222 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 0.1747 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 3 1 0
6 1 1 0
7 6 1 0
8 7 1 0
9 1 1 0
10 9 1 0
11 10 1 0
12 5 1 0
13 2 1 0
14 2 1 0
15 6 1 0
16 6 1 0
17 7 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 9 1 0
22 10 1 0
23 10 1 0
24 11 1 0
M END
> <ligand_id> (1124)
BCN_5DOH_A_302
> <dft_energy> (1124)
-371796.96795595327
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
-0.1688 0.2650 -0.9882 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2536 0.3066 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9411 0.1400 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2461 0.4014 0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3945 -0.1846 1.2985 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 1.4862 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5410 1.6185 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6040 0.7306 0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8549 -0.9340 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 -2.0632 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0308 -1.6257 0.9499 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6672 0.2897 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 1.2545 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6212 -0.4985 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 1.5431 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2424 2.3363 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9591 2.6243 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7594 1.4844 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2395 -0.1721 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4823 -1.3051 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9135 -0.6934 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3125 -2.4651 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 -2.8716 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3060 -1.0463 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 1 1 0
10 9 1 0
11 10 1 0
12 4 1 0
13 2 1 0
14 2 1 0
15 6 1 0
16 6 1 0
17 7 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 9 1 0
22 10 1 0
23 10 1 0
24 11 1 0
M END
> <ligand_id> (1125)
BCN_6DXU_C_901
> <dft_energy> (1125)
-371805.8205597233
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
0.1686 -0.2667 -0.9897 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2537 -0.3087 -1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9407 -0.1401 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3938 0.1849 1.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2460 -0.4004 0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 0.9327 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7085 2.0623 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0301 1.6261 0.9489 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9124 -1.4870 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 -1.6166 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 -0.7281 0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6670 -0.2875 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6222 0.4951 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4815 1.3036 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 0.6925 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3137 2.4637 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4024 2.8709 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3055 1.0468 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7207 -1.5447 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 -2.3377 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9602 -2.6221 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 -1.4818 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 0.1745 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 3 1 0
6 1 1 0
7 6 1 0
8 7 1 0
9 1 1 0
10 9 1 0
11 10 1 0
12 5 1 0
13 2 1 0
14 2 1 0
15 6 1 0
16 6 1 0
17 7 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 9 1 0
22 10 1 0
23 10 1 0
24 11 1 0
M END
> <ligand_id> (1126)
BCN_6HQ6_A_1203
> <dft_energy> (1126)
-371802.67912919057
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
0.1689 -0.2658 0.9882 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2534 -0.3079 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9411 -0.1397 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3948 0.1866 -1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2460 -0.4018 -0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8548 0.9331 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7099 2.0628 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0306 1.6262 -0.9491 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9123 -1.4867 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5412 -1.6184 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6034 -0.7297 -0.8029 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 -0.2889 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6214 0.4963 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -1.2564 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9134 0.6925 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4819 1.3036 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 2.8708 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3120 2.4651 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3053 1.0476 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 -2.3371 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7208 -1.5435 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 -1.4850 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9601 -2.6239 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2383 0.1729 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 3 1 0
6 1 1 0
7 6 1 0
8 7 1 0
9 1 1 0
10 9 1 0
11 10 1 0
12 5 1 0
13 2 1 0
14 2 1 0
15 6 1 0
16 6 1 0
17 7 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 9 1 0
22 10 1 0
23 10 1 0
24 11 1 0
M END
> <ligand_id> (1127)
BCN_6HQ8_A_1203
> <dft_energy> (1127)
-371803.4399943554
$$$$
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
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-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
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-1.3362 -2.8892 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (1128)
BCZ_1L7F_A_801
> <dft_energy> (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
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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
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-0.7417 -0.9559 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (1129)
BCZ_4MX0_A_513
> <dft_energy> (1129)
-696033.42591172
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
2.1809 0.3007 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9598 0.0527 -0.0426 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2539 0.8973 0.3751 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4696 0.4825 -0.4656 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7127 -1.0246 -0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.2959 -0.3554 0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2820 0.4113 -1.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 2.2690 0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.4132 1.3668 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1046 -1.3022 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2107 0.1648 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4034 2.3916 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3623 2.0742 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 -0.6759 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 1 1 0
2 8 1 6
9 3 1 0
10 4 1 0
11 5 1 0
12 6 1 0
12 2 1 0
13 1 1 0
14 1 1 0
3 15 1 1
4 16 1 6
5 17 1 6
18 6 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 11 1 0
M END
> <ligand_id> (1130)
BDF_2FA1_B_1
> <dft_energy> (1130)
-431508.3596374902
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
2.1808 -0.3007 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9598 -0.0529 0.0426 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2540 -0.8972 -0.3752 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4698 -0.4824 0.4656 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7126 1.0247 0.3084 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4298 1.7832 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2958 0.3554 -0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1055 1.3283 -1.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6952 1.3267 -0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9554 0.0479 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5004 1.3300 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2446 1.6976 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5371 2.8309 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1045 1.3022 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2107 -0.1652 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4033 -2.3916 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3626 -2.0741 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7763 0.6761 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 1 1 0
2 8 1 1
9 3 1 0
10 4 1 0
11 5 1 0
12 6 1 0
12 2 1 0
13 1 1 0
14 1 1 0
3 15 1 6
4 16 1 1
5 17 1 1
18 6 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 11 1 0
M END
> <ligand_id> (1131)
BDF_3OAY_H_229
> <dft_energy> (1131)
-431515.1579627877
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
2.1807 0.3008 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9598 0.0531 -0.0427 C 0 0 1 0 0 0 0 0 0 0 0 0
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4 16 1 6
5 17 1 6
18 6 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 11 1 0
M END
> <ligand_id> (1132)
BDF_5IKM_A_312
> <dft_energy> (1132)
-431510.8456888236
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
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13 1 1 0
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3 15 1 6
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18 6 1 0
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22 9 1 0
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M END
> <ligand_id> (1133)
BDF_5U9C_C_301
> <dft_energy> (1133)
-431519.89802579384
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
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4 3 1 0
5 4 1 0
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2 8 1 6
9 3 1 0
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13 1 1 0
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18 6 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 11 1 0
M END
> <ligand_id> (1134)
BDF_5VDN_B_503
> <dft_energy> (1134)
-431508.2722363052
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
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13 4 1 0
5 14 1 6
15 6 1 0
7 16 1 6
17 8 1 0
18 9 1 0
19 9 1 0
20 10 1 0
M END
> <ligand_id> (1135)
BDR_3KSM_A_1
> <dft_energy> (1135)
-359588.4638267111
$$$$
RDKit 3D
56 58 0 0 0 0 0 0 0 0999 V2000
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50 21 1 0
51 21 1 0
52 22 1 0
53 22 1 0
54 23 1 0
55 23 1 0
56 23 1 0
M END
> <ligand_id> (1136)
BDX_3L5F_A_1
> <dft_energy> (1136)
-617545.5163335762
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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41 18 1 0
42 20 1 0
43 21 1 0
44 22 1 0
45 25 1 0
46 25 1 0
M END
> <ligand_id> (1137)
BGE_6EMH_A_504
> <dft_energy> (1137)
-681723.4787061079
$$$$
RDKit 3D
26 28 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1138)
BGK_6END_A_707
> <dft_energy> (1138)
-727238.5701223789
$$$$
RDKit 3D
48 51 0 0 0 0 0 0 0 0999 V2000
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-6.3608 -0.2117 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 1.6980 0.1079 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.2740 1.3599 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0522 1.4564 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4525 1.7199 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8515 -2.0586 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4241 -2.3164 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8346 -1.1969 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9550 -2.0116 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1930 -0.8667 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7626 1.5256 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2232 2.2317 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3284 1.2908 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9222 0.3347 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5916 -0.6976 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3837 1.0511 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
4 1 1 0
6 5 2 0
7 6 1 0
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9 8 1 0
10 9 2 0
10 5 1 0
11 7 1 0
12 11 2 0
13 3 2 0
13 2 1 0
13 5 1 0
14 12 1 0
14 8 2 0
15 12 1 0
16 15 1 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 17 1 0
23 20 1 0
24 23 1 0
25 23 1 0
26 23 1 0
27 16 2 0
28 2 1 0
29 3 1 0
30 4 1 0
31 6 1 0
32 9 1 0
33 10 1 0
34 11 1 0
35 15 1 0
36 18 1 0
37 19 1 0
38 21 1 0
39 22 1 0
40 24 1 0
41 24 1 0
42 24 1 0
43 25 1 0
44 25 1 0
45 25 1 0
46 26 1 0
47 26 1 0
48 26 1 0
M END
> <ligand_id> (1139)
BH9_4BHN_B_1
> <dft_energy> (1139)
-729603.9013136311
$$$$
RDKit 3D
33 36 0 0 0 0 0 0 0 0999 V2000
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-2.6505 3.9989 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7872 -1.4713 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9280 -0.2729 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0577 2.0144 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0262 3.0989 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 1.8932 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 2 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
12 7 1 0
13 12 2 0
13 4 1 0
14 13 1 0
15 14 1 0
15 1 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
22 1 1 0
23 5 1 0
24 6 1 0
25 8 1 0
26 9 1 0
27 10 1 0
28 11 1 0
29 17 1 0
30 18 1 0
31 19 1 0
32 20 1 0
33 21 1 0
M END
> <ligand_id> (1140)
BHF_2HI4_A_800
> <dft_energy> (1140)
-553671.5220698403
$$$$
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
0.2578 -0.0833 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8321 1.1727 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 1.3152 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0158 0.2145 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4495 -1.0387 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0769 -1.1886 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2046 -0.3131 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7291 -1.3768 -0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2135 2.0327 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6501 2.2894 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0881 0.3341 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0785 -1.8991 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6155 -2.1574 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7105 1.5801 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4351 -0.4014 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 1 1 0
8 7 2 0
9 7 1 0
10 9 1 0
11 2 1 0
12 3 1 0
13 4 1 0
14 5 1 0
15 6 1 0
16 9 1 0
17 10 1 0
M END
> <ligand_id> (1141)
BHO_2ATJ_B_353
> <dft_energy> (1141)
-298976.12031427625
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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3.2477 -1.4737 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 0.2559 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9494 1.5529 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0493 -0.3192 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4094 1.5529 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8470 0.8356 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 1 0
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8 1 1 0
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10 9 1 0
11 10 1 0
12 11 1 0
12 8 1 0
13 10 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 3 1 0
19 3 1 0
20 4 1 0
21 9 1 0
10 22 1 6
23 11 1 0
24 11 1 0
25 12 1 0
13 26 1 1
27 14 1 0
15 28 1 6
29 16 1 0
30 17 1 0
31 17 1 0
32 17 1 0
M END
> <ligand_id> (1142)
BHS_1DMI_B_2610
> <dft_energy> (1142)
-534671.6113478238
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
-4.3808 -1.0122 0.1860 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.0574 1.4541 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 2.5629 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6510 -1.6097 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8581 -0.8029 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0132 0.5826 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9668 1.1330 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7764 0.3186 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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6 1 1 0
7 2 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
16 13 1 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 17 1 0
22 21 2 0
23 9 2 0
24 3 1 0
25 4 1 0
26 5 1 0
27 6 1 0
28 7 1 0
29 7 1 0
30 8 1 0
31 11 1 0
32 12 1 0
33 14 1 0
34 15 1 0
35 18 1 0
36 19 1 0
37 20 1 0
38 21 1 0
39 22 1 0
M END
> <ligand_id> (1143)
BI5_1ZYJ_A_362
> <dft_energy> (1143)
-623938.8951913492
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
2.3920 2.5058 0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
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10 2 1 0
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12 11 2 0
12 8 1 0
10 13 1 6
14 10 1 0
15 14 1 0
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17 16 1 0
18 17 2 0
19 18 1 0
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22 21 2 0
22 17 1 0
23 4 1 0
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25 6 1 0
26 6 1 0
27 7 1 0
28 9 1 0
29 13 1 0
30 14 1 0
31 14 1 0
32 15 1 0
33 15 1 0
34 18 1 0
35 19 1 0
36 20 1 0
37 21 1 0
38 22 1 0
M END
> <ligand_id> (1144)
BIT_1YV3_A_800
> <dft_energy> (1144)
-600010.5162206702
$$$$
RDKit 3D
42 42 0 0 0 0 0 0 0 0999 V2000
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-0.8119 0.5752 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7926 2.8730 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5737 -1.5079 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3265 -1.1710 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3292 1.5993 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 -0.1209 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0428 1.8817 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8479 2.5005 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 -0.1473 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4573 1.5794 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 2.6528 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0919 0.9966 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 0.8001 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 1.0415 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
10 1 1 0
11 2 1 0
15 10 1 0
15 3 1 0
16 12 1 0
16 4 1 0
17 13 1 0
17 5 1 0
18 16 1 0
18 6 1 0
19 18 1 0
19 11 1 0
20 17 1 0
20 15 1 0
20 14 1 0
21 19 1 0
21 13 1 6
21 12 1 0
22 14 1 0
22 9 1 0
22 8 2 0
22 7 2 0
23 1 1 0
24 2 1 0
25 3 1 0
26 4 1 0
27 5 1 0
28 6 1 0
29 10 1 0
30 10 1 0
31 11 1 0
32 11 1 0
33 12 1 0
34 12 1 0
35 13 1 0
36 13 1 0
15 37 1 6
16 38 1 1
17 39 1 6
18 40 1 6
19 41 1 6
20 42 1 1
M CHG 2 9 -1 21 1
M END
> <ligand_id> (1145)
BJ1_3L4T_A_1001
> <dft_energy> (1145)
-1218981.9036040443
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
2.8880 -1.6170 -0.1725 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6156 -0.9597 -0.3921 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6543 0.5297 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5457 -1.6079 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7876 -0.9425 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5891 -1.2504 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2190 0.0285 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7943 -0.6005 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4239 0.6807 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2139 0.3690 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3351 1.0031 0.8179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6804 2.6143 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 1.2249 -0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5855 -1.2668 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 -1.4019 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 -1.0749 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 -1.5203 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4937 -2.6662 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2641 -2.0061 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 0.2788 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4080 -0.8495 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7468 1.4346 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1536 0.8790 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4804 2.9646 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 3.1338 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2878 2.7703 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 6 1 0
9 7 2 0
10 9 1 0
10 8 2 0
11 3 2 0
13 12 1 0
13 3 1 0
14 1 1 0
15 1 1 0
2 16 1 6
17 4 1 0
18 4 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 12 1 0
25 12 1 0
26 12 1 0
M END
> <ligand_id> (1146)
BJQ_5N3I_A_404
> <dft_energy> (1146)
-373059.25291357696
$$$$
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
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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
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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
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-0.7201 3.5254 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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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
> <ligand_id> (1147)
BK1_3I7B_A_701
> <dft_energy> (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
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-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
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-1.9171 0.3632 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4119 -0.2629 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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2.6920 -3.3441 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
> <ligand_id> (1148)
BK2_3I7C_A_701
> <dft_energy> (1148)
-633767.2254529663
$$$$
RDKit 3D
44 47 0 0 0 0 0 0 0 0999 V2000
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4.2414 -2.2453 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0491 1.7700 -1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2111 0.4177 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3031 2.0724 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2445 1.1079 -0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.3655 1.7913 -2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6994 2.2595 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6966 1.0584 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0282 2.7856 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 1 1 0
10 6 1 0
13 11 2 0
14 12 2 0
18 7 1 0
19 18 1 0
19 15 2 0
19 11 1 0
20 16 2 0
20 12 1 0
21 20 1 0
21 17 2 0
21 5 1 0
22 15 1 0
22 14 1 0
23 22 2 0
23 16 1 0
23 13 1 0
24 9 1 0
24 8 1 0
25 24 1 0
25 17 1 0
25 4 1 0
26 2 1 0
27 7 1 0
28 7 1 0
29 7 1 0
30 8 1 0
31 8 1 0
32 8 1 0
33 9 1 0
34 9 1 0
35 9 1 0
36 10 1 0
37 10 1 0
38 11 1 0
39 12 1 0
40 13 1 0
41 14 1 0
42 15 1 0
43 16 1 0
44 24 1 0
M END
> <ligand_id> (1149)
BK4_3T3V_A_701
> <dft_energy> (1149)
-680993.30301633
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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6 1 1 0
10 6 1 0
13 11 2 0
14 12 2 0
17 7 1 0
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20 11 1 0
21 16 2 0
21 12 1 0
22 21 1 0
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22 5 1 0
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24 16 1 0
24 13 1 0
25 9 1 0
25 8 1 0
26 25 1 0
26 18 1 0
26 4 1 0
27 2 1 0
28 7 1 0
29 7 1 0
30 7 1 0
31 8 1 0
32 8 1 0
33 8 1 0
34 9 1 0
35 9 1 0
36 9 1 0
37 10 1 0
38 10 1 0
39 11 1 0
40 12 1 0
41 13 1 0
42 14 1 0
43 15 1 0
44 16 1 0
45 17 1 0
46 17 1 0
47 25 1 0
M END
> <ligand_id> (1150)
BK5_3SXF_A_701
> <dft_energy> (1150)
-705681.7671425106
$$$$
RDKit 3D
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6 1 1 0
10 6 1 0
13 11 2 0
14 12 2 0
17 7 1 0
19 17 1 0
20 19 1 0
20 15 2 0
20 11 1 0
21 16 2 0
21 12 1 0
22 21 1 0
22 18 2 0
22 5 1 0
23 15 1 0
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24 23 2 0
24 16 1 0
24 13 1 0
25 9 1 0
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26 18 1 0
26 4 1 0
27 2 1 0
28 7 1 0
29 7 1 0
30 7 1 0
31 8 1 0
32 8 1 0
33 8 1 0
34 9 1 0
35 9 1 0
36 9 1 0
37 10 1 0
38 10 1 0
39 11 1 0
40 12 1 0
41 13 1 0
42 14 1 0
43 15 1 0
44 16 1 0
45 17 1 0
46 17 1 0
47 25 1 0
M END
> <ligand_id> (1151)
BK5_3UQF_B_1
> <dft_energy> (1151)
-705682.1206655231
$$$$
RDKit 3D
47 51 0 0 0 0 0 0 0 0999 V2000
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10 8 1 0
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17 16 2 0
17 11 1 0
18 17 1 0
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20 5 1 0
21 6 2 0
22 21 1 0
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26 1 1 0
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39 10 1 0
40 12 1 0
41 13 1 0
42 14 1 0
43 18 1 0
44 19 1 0
45 20 1 0
46 20 1 0
47 23 1 0
M END
> <ligand_id> (1152)
BKD_6ALC_B_1201
> <dft_energy> (1152)
-671650.9825269326
$$$$
RDKit 3D
62 67 0 0 0 0 0 0 0 0999 V2000
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55 21 1 0
56 23 1 0
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58 25 1 0
59 25 1 0
60 25 1 0
61 26 1 0
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M END
> <ligand_id> (1153)
BKJ_6ALB_A_1405
> <dft_energy> (1153)
-933499.172973441
$$$$
RDKit 3D
25 24 0 0 0 0 0 0 0 0999 V2000
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1.5097 1.3136 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 1.5788 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 1 1 0
13 1 1 0
14 1 1 0
15 2 1 0
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18 6 1 0
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20 7 1 0
21 8 1 0
22 8 1 0
23 11 1 0
24 11 1 0
25 11 1 0
M END
> <ligand_id> (1154)
BKN_6EOI_B_303
> <dft_energy> (1154)
-338437.6854128459
$$$$
RDKit 3D
22 21 0 0 0 0 0 0 0 0999 V2000
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1.8191 1.2987 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 8 1 0
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17 6 1 0
18 7 1 0
19 7 1 0
20 10 1 0
21 10 1 0
22 10 1 0
M END
> <ligand_id> (1155)
BKQ_6EOH_B_302
> <dft_energy> (1155)
-313751.223901269
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
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1.4211 2.3840 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0399 3.6149 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0111 2.6629 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9918 2.6456 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3467 2.5758 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 -1.8295 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8857 -3.1438 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0773 -2.0306 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1139 1.7120 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9629 -3.2041 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3505 -3.8743 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0766 -2.2048 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6549 0.8058 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7687 -0.0633 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7540 1.2564 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
3 4 1 6
5 3 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 8 1 0
14 7 1 0
14 3 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 2 1 0
18 16 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 17 1 0
22 21 1 0
23 4 1 0
24 5 1 0
25 5 1 0
26 6 1 0
27 6 1 0
28 9 1 0
29 10 1 0
30 11 1 0
31 12 1 0
32 13 1 0
33 18 1 0
34 19 1 0
35 20 1 0
36 22 1 0
37 22 1 0
38 22 1 0
M END
> <ligand_id> (1156)
BL4_3BZ7_A_800
> <dft_energy> (1156)
-600009.5523498905
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
2.3584 0.4602 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3235 1.8263 -0.2319 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.3311 -0.9225 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5591 3.8091 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4721 2.8149 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7516 2.3561 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3273 1.1889 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3154 1.2231 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1138 -0.4102 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4563 -1.8799 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 2.8556 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 -3.5283 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6265 -2.8011 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 -2.7706 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9183 -3.3447 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7797 -3.6426 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4843 -4.1591 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4017 -1.0265 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 1 1 0
8 1 2 0
9 3 1 0
11 10 2 0
12 11 1 0
13 10 1 0
14 2 2 0
3 15 1 6
16 10 1 0
16 9 1 0
16 5 1 0
17 13 2 0
18 17 1 0
18 12 2 0
19 9 2 0
19 8 1 0
20 8 1 0
20 7 2 0
21 7 1 0
22 7 1 0
22 6 2 0
23 4 1 0
24 4 1 0
25 5 1 0
26 5 1 0
27 6 1 0
28 11 1 0
29 12 1 0
30 13 1 0
31 15 1 0
32 17 1 0
33 18 1 0
34 20 1 0
35 21 1 0
36 21 1 0
37 21 1 0
38 22 1 0
M END
> <ligand_id> (1157)
BL6_3BZ8_A_800
> <dft_energy> (1157)
-600011.3477532167
$$$$
RDKit 3D
35 38 0 0 0 0 0 0 0 0999 V2000
2.8799 2.1786 0.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 1.2762 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6576 -2.1390 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8114 0.5951 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1338 0.3464 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3953 -2.7421 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3391 -1.7669 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6147 2.4951 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2051 3.6428 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1514 2.6267 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7865 2.6552 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8968 1.6570 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3171 -3.1748 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7130 -3.7626 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6437 0.3161 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
3 4 1 6
5 3 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 8 1 0
14 7 1 0
14 3 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 2 1 0
18 16 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 17 1 0
22 4 1 0
23 5 1 0
24 5 1 0
25 6 1 0
26 6 1 0
27 9 1 0
28 10 1 0
29 11 1 0
30 12 1 0
31 13 1 0
32 18 1 0
33 19 1 0
34 20 1 0
35 21 1 0
M END
> <ligand_id> (1158)
BL7_3BZ9_A_800
> <dft_energy> (1158)
-575322.6360637743
$$$$
RDKit 3D
30 30 0 0 0 0 0 0 0 0999 V2000
0.1067 -1.9177 -0.1633 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7179 -2.4141 -1.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9244 -0.8540 -0.5778 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6304 -0.4641 0.6304 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7702 0.2619 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2483 0.7448 -0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3799 0.4176 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1523 0.2991 -1.2321 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9456 1.3304 -1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 0.8579 -0.1962 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5979 1.9021 -0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7725 -0.2757 0.2597 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7236 0.1842 1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3960 -2.7234 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4000 -3.0486 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2758 1.2392 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0124 2.3641 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3719 -0.5923 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2207 -0.6894 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1363 0.6731 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3003 1.6972 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 3 1 0
9 8 1 0
10 8 1 0
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13 12 1 0
14 13 1 0
15 12 1 0
15 1 1 0
1 16 1 1
17 2 1 0
3 18 1 6
19 4 1 0
20 7 1 0
21 7 1 0
22 7 1 0
8 23 1 6
24 9 1 0
10 25 1 1
26 11 1 0
12 27 1 6
28 13 1 0
29 13 1 0
30 14 1 0
M END
> <ligand_id> (1159)
BM3_2YHW_A_1718
> <dft_energy> (1159)
-514907.2011002952
$$$$
RDKit 3D
30 30 0 0 0 0 0 0 0 0999 V2000
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0.9454 -1.3283 -1.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6362 1.2733 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3720 0.5924 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2203 0.6878 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2987 -1.6983 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 8 1 0
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13 12 1 0
14 13 1 0
15 12 1 0
15 1 1 0
1 16 1 1
17 2 1 0
3 18 1 6
19 4 1 0
20 7 1 0
21 7 1 0
22 7 1 0
8 23 1 6
24 9 1 0
10 25 1 1
26 11 1 0
12 27 1 6
28 13 1 0
29 13 1 0
30 14 1 0
M END
> <ligand_id> (1160)
BM3_4M7F_B_502
> <dft_energy> (1160)
-514903.76925298973
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
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1.6096 -5.5326 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4703 3.4265 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9103 2.8335 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4591 2.5019 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0651 1.2494 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 1 0
10 8 2 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 13 2 0
16 13 2 0
17 11 2 0
17 1 1 0
18 6 1 0
18 2 2 0
18 1 1 0
19 2 1 0
20 19 1 0
20 3 1 0
21 4 1 0
21 3 1 0
22 4 1 0
23 5 1 0
23 22 1 0
24 4 2 0
25 20 2 0
26 25 1 0
27 26 2 0
27 19 1 0
27 7 1 0
28 8 1 0
28 1 2 0
29 5 1 0
30 5 1 0
31 5 1 0
32 6 1 0
33 7 1 0
34 7 1 0
35 7 1 0
36 8 1 0
37 9 1 0
38 9 1 0
39 9 1 0
40 12 1 0
41 14 1 0
42 14 1 0
43 14 1 0
44 17 1 0
45 21 1 0
46 23 1 0
47 23 1 0
48 28 1 0
M END
> <ligand_id> (1161)
BMF_5IGK_A_202
> <dft_energy> (1161)
-1059490.4589423253
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
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-4.9819 -2.0064 -0.4605 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9422 -2.8016 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1805 6.5218 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 4.8673 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3517 5.5871 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2645 0.5824 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9307 -4.5985 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2270 -4.5351 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6195 -4.7596 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7594 -4.4020 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0183 -3.8575 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4415 -2.7526 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3745 -2.1666 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9575 -0.4429 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5821 0.9708 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3753 2.5618 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7979 2.2918 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 -0.0282 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7871 1.6786 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0053 5.6720 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4376 4.9183 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3667 -3.8572 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
6 3 2 0
10 9 1 0
10 8 2 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 13 2 0
16 13 2 0
17 11 2 0
17 1 1 0
18 6 1 0
18 2 2 0
18 1 1 0
19 2 1 0
20 19 1 0
20 3 1 0
21 4 1 0
21 3 1 0
22 4 1 0
23 22 1 0
23 5 1 0
24 4 2 0
25 20 2 0
26 25 1 0
27 26 2 0
27 19 1 0
27 7 1 0
28 8 1 0
28 1 2 0
29 5 1 0
30 5 1 0
31 5 1 0
32 6 1 0
33 7 1 0
34 7 1 0
35 7 1 0
36 8 1 0
37 9 1 0
38 9 1 0
39 9 1 0
40 12 1 0
41 14 1 0
42 14 1 0
43 14 1 0
44 17 1 0
45 21 1 0
46 23 1 0
47 23 1 0
48 28 1 0
M END
> <ligand_id> (1162)
BMF_5IGL_A_1701
> <dft_energy> (1162)
-1059488.9429002018
$$$$
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
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2.3320 -0.2607 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5846 -5.5314 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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0.8445 -2.6944 0.7151 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (1163)
BMF_5TCK_B_801
> <dft_energy> (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
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2.7558 -1.4912 1.6663 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2840 0.7641 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9790 2.0120 0.4632 N 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
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-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
> <ligand_id> (1164)
BMF_5U9N_A_501
> <dft_energy> (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
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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
> <ligand_id> (1165)
BN7_5VCQ_D_201
> <dft_energy> (1165)
-804491.628944969
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
-1.4455 -1.1167 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7355 0.0000 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5237 -0.0001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8280 -1.1147 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8280 -1.1147 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5237 -0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8280 1.1147 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 1.1167 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7355 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 -1.1167 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6038 0.0001 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3657 -1.9858 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6038 -0.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3656 1.9859 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9076 1.9833 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9076 -1.9831 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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5 4 1 0
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6 1 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
11 2 1 0
12 11 2 0
12 7 1 0
13 1 1 0
14 3 1 0
15 4 1 0
16 5 1 0
17 6 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 10 1 0
22 12 1 0
M END
> <ligand_id> (1166)
BNL_3GZX_A_702
> <dft_energy> (1166)
-290929.92866603925
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
1.4823 -0.6040 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 -1.6756 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2285 0.3254 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5628 -0.8794 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5922 -0.0247 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 1.2283 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5088 1.4015 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9525 -0.7115 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 0.5913 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4804 0.7660 -0.8681 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 -0.4305 0.0684 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3373 0.9087 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6545 1.9440 -0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7709 1.0314 1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 -1.5197 1.0096 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2315 -2.6303 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 -2.3038 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2753 0.4167 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0778 -1.7507 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5592 2.0262 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9866 2.3589 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2459 0.0079 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2034 -1.7194 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3050 1.4560 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8323 -0.3503 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3414 2.7748 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2416 -1.3805 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6786 -1.5276 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
6 5 2 0
7 4 1 0
8 7 1 0
9 8 2 0
9 5 1 0
10 1 1 0
11 1 1 0
12 7 2 0
12 6 1 0
13 11 2 0
13 4 1 0
14 10 1 0
15 14 1 0
16 15 1 0
17 15 2 0
18 14 1 0
19 2 1 0
20 3 1 0
21 5 1 0
22 6 1 0
23 8 1 0
24 9 1 0
25 10 1 0
26 10 1 0
27 11 1 0
14 28 1 6
29 16 1 0
30 18 1 0
31 18 1 0
M END
> <ligand_id> (1167)
BP5_2PXH_A_308
> <dft_energy> (1167)
-513619.60606839904
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1168)
BP7_4MMM_C_201
> <dft_energy> (1168)
-385401.9989992359
$$$$
RDKit 3D
37 38 0 0 0 0 0 0 0 0999 V2000
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32 18 1 0
33 18 1 0
34 18 1 0
35 19 1 0
36 19 1 0
37 19 1 0
M END
> <ligand_id> (1169)
BPQ_3BLL_A_700
> <dft_energy> (1169)
-607245.7274225159
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1170)
BPY_1KWC_B_401
> <dft_energy> (1170)
-385403.2427817649
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
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37 16 1 0
38 18 1 0
39 19 1 0
40 20 1 0
M END
> <ligand_id> (1171)
BPZ_2ZKC_A_999
> <dft_energy> (1171)
-532764.8439548305
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1172)
BQ2_6EPN_S_1101
> <dft_energy> (1172)
-396986.9812362848
$$$$
RDKit 3D
38 39 0 0 0 0 0 0 0 0999 V2000
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33 16 1 0
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36 18 1 0
19 37 1 1
38 20 1 0
M END
> <ligand_id> (1173)
BQY_6ARN_B_201
> <dft_energy> (1173)
-648492.4968913007
$$$$
RDKit 3D
45 46 0 0 0 0 0 0 0 0999 V2000
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-4.6436 0.3792 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9226 2.0438 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9797 -1.8227 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0174 -2.0105 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 -0.3295 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1940 -0.2092 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8183 1.9454 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
8 4 1 0
9 5 1 0
9 4 1 0
10 1 1 0
12 11 1 0
12 10 1 0
13 11 1 0
13 5 1 0
14 12 1 0
15 10 1 0
16 1 1 0
17 11 1 0
17 2 1 0
18 3 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 4 1 0
23 9 1 0
1 24 1 6
2 25 1 6
26 3 1 0
27 3 1 0
4 28 1 6
5 29 1 1
6 30 1 1
7 31 1 1
8 32 1 6
9 33 1 6
10 34 1 6
11 35 1 1
12 36 1 1
37 14 1 0
38 15 1 0
39 16 1 0
40 18 1 0
41 19 1 0
42 20 1 0
43 21 1 0
44 22 1 0
45 23 1 0
M END
> <ligand_id> (1174)
BQZ_6EQ8_A_716
> <dft_energy> (1174)
-815035.9213147418
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
-7.9234 1.6399 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7902 1.8949 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7569 1.0109 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6728 1.3098 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5668 0.4907 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7179 -0.1418 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7282 2.1948 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8470 -3.6016 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7441 1.9889 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4785 -1.2507 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9143 -1.4343 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3563 -0.2548 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1045 -1.0813 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0393 -1.1229 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2338 2.8247 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7749 3.0046 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 3 1 0
7 6 2 0
8 7 1 0
8 5 2 0
9 8 1 0
10 9 2 0
11 9 1 0
12 11 1 0
13 11 2 0
14 13 1 0
15 13 1 0
16 15 2 0
16 12 1 0
17 16 1 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 1 0
24 21 1 0
25 18 1 0
25 24 2 0
26 1 1 0
27 1 1 0
28 1 1 0
29 4 1 0
30 5 1 0
31 6 1 0
32 7 1 0
33 14 1 0
34 14 1 0
35 17 1 0
36 19 1 0
37 20 1 0
38 23 1 0
39 23 1 0
40 23 1 0
41 24 1 0
42 25 1 0
M END
> <ligand_id> (1175)
BRK_2IZR_A_1335
> <dft_energy> (1175)
-931910.6739916195
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
3.4614 -0.7576 0.8809 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1609 -1.8332 1.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.9147 1.3874 0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2597 0.8871 0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.3268 2.4101 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3692 0.7051 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4108 0.8992 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1659 -2.8201 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5443 -3.4346 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2067 -2.0013 2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6917 -1.6134 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5680 -0.3540 2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4243 2.9376 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2917 4.0350 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2089 2.6057 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2807 0.2538 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
8 5 1 0
8 2 1 0
8 1 2 0
9 5 2 0
9 3 1 0
10 9 1 0
10 1 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 4 1 0
16 15 1 0
17 16 2 0
17 12 1 0
18 4 1 0
19 18 1 0
19 6 1 0
20 6 1 0
21 7 2 0
21 6 1 0
22 7 1 0
23 22 2 0
24 23 1 0
25 24 2 0
25 21 1 0
26 7 1 0
10 27 1 6
28 11 1 0
29 11 1 0
30 13 1 0
31 14 1 0
32 16 1 0
33 17 1 0
34 18 1 0
35 18 1 0
36 19 1 0
37 19 1 0
38 20 1 0
39 20 1 0
40 20 1 0
41 22 1 0
42 23 1 0
43 24 1 0
44 25 1 0
M CHG 4 1 1 2 -1 3 -1 7 1
M END
> <ligand_id> (1176)
BRL_5JI0_D_501
> <dft_energy> (1176)
-932616.3766073452
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
-3.5030 0.4657 -0.0538 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8388 -2.1560 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1991 -1.9471 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5855 -0.7341 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 2.4449 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 1.5377 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6202 0.2749 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 -0.0312 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2693 0.9587 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 2.1639 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 0.5810 -0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.1230 3.4066 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9290 1.7664 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8234 2.9078 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8464 -0.2089 2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0917 -2.3066 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2185 -1.1413 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0078 -1.5154 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5240 -2.1367 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6250 -0.9134 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4928 1.4270 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 2 0
7 6 1 0
7 4 2 0
8 7 1 0
9 8 1 0
10 9 2 0
10 5 1 0
11 9 1 0
12 11 1 0
13 12 1 0
13 1 1 0
14 1 1 0
15 14 1 0
16 15 1 0
16 12 1 0
17 15 1 0
18 17 1 0
19 14 1 0
20 1 1 0
21 13 1 0
22 8 2 0
22 2 1 0
1 23 1 1
24 2 1 0
25 3 1 0
26 4 1 0
27 5 1 0
28 6 1 0
29 10 1 0
12 30 1 1
13 31 1 6
14 32 1 1
15 33 1 1
34 17 1 0
35 17 1 0
36 18 1 0
37 19 1 0
38 20 1 0
39 21 1 0
M END
> <ligand_id> (1177)
BS7_6ARO_B_201
> <dft_energy> (1177)
-683139.5821187475
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
-0.5904 0.2538 0.1468 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0466 1.4941 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 1.5195 0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.2728 0.4861 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0779 -0.6675 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0423 -1.6592 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2143 -1.5138 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4273 -0.3549 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4675 0.6381 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 -0.4841 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7861 -2.8985 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4550 -2.1233 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1924 -0.7731 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8787 -2.5471 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9624 -2.2912 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3457 -0.2239 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6350 1.5423 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 8 1 0
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12 11 2 0
13 12 1 0
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15 14 1 0
16 15 2 0
16 11 1 0
17 1 1 0
18 3 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 12 1 0
25 13 1 0
26 14 1 0
27 15 1 0
28 16 1 0
M END
> <ligand_id> (1178)
BSU_5AI5_A_1551
> <dft_energy> (1178)
-431631.61080620793
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
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-3.4684 0.6385 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9354 -0.1176 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9567 0.7589 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2647 0.3110 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5724 -1.0008 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5561 -1.8742 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2456 -1.4386 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7064 2.4545 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3464 -0.2244 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6373 1.5436 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7191 1.7806 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0516 0.9982 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5964 -1.3417 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7832 -2.9002 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4528 -2.1230 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 2 0
5 1 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 5 1 0
11 3 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 11 1 0
17 1 1 0
18 3 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 12 1 0
25 13 1 0
26 14 1 0
27 15 1 0
28 16 1 0
M END
> <ligand_id> (1179)
BSU_5CW2_A_401
> <dft_energy> (1179)
-431631.62773991725
$$$$
RDKit 3D
25 27 0 0 0 0 0 0 0 0999 V2000
-0.7311 0.6236 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1108 1.0855 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7062 0.6847 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3864 1.8927 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7758 1.9203 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7602 -0.2317 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 -1.5283 -0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5488 0.8493 0.1638 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.3180 -2.3388 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7403 -3.5060 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8318 2.8169 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2987 2.8597 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4713 -1.7032 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 2 0
7 6 2 0
7 4 1 0
8 7 1 0
8 1 1 0
9 8 2 0
10 9 1 0
11 3 1 0
11 2 2 0
12 6 1 0
12 5 1 0
13 10 2 0
13 6 1 0
14 11 1 0
14 1 2 0
15 3 1 0
16 2 1 0
16 1 1 0
17 2 1 0
18 3 1 0
19 3 1 0
20 4 1 0
21 5 1 0
22 9 1 0
23 10 1 0
24 12 1 0
25 15 1 0
M END
> <ligand_id> (1180)
BU5_6EQ3_A_201
> <dft_energy> (1180)
-666912.2485283578
$$$$
RDKit 3D
54 56 0 0 0 0 0 0 0 0999 V2000
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-0.9047 -1.5076 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6891 -3.3383 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7262 -4.1774 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 -1.2544 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4275 -2.0562 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1274 -0.5873 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
5 2 1 0
6 5 1 0
7 6 2 0
8 7 1 0
9 6 1 0
10 9 2 0
11 10 1 0
11 8 2 0
12 11 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
22 21 1 0
23 22 1 0
24 23 2 0
25 24 1 0
26 25 2 0
27 26 1 0
28 27 2 0
28 23 1 0
29 28 1 0
30 29 1 0
31 29 1 0
32 29 1 0
33 7 1 0
34 8 1 0
35 9 1 0
36 10 1 0
37 12 1 0
38 15 1 0
39 17 1 0
40 18 1 0
41 19 1 0
42 24 1 0
43 25 1 0
44 26 1 0
45 27 1 0
46 30 1 0
47 30 1 0
48 30 1 0
49 31 1 0
50 31 1 0
51 31 1 0
52 32 1 0
53 32 1 0
54 32 1 0
M END
> <ligand_id> (1181)
BUR_4XNV_A_1101
> <dft_energy> (1181)
-991642.6211695685
$$$$
RDKit 3D
44 45 0 0 0 0 0 0 0 0999 V2000
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-3.3388 0.1202 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3371 1.8466 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2040 1.3966 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9449 2.5198 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6942 2.8337 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3211 0.1164 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
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6 1 1 0
7 5 1 0
8 7 1 0
9 8 1 0
10 8 1 0
11 8 1 0
12 4 1 0
13 12 2 0
14 12 2 0
15 12 1 0
16 15 2 0
17 16 1 0
18 16 1 0
19 18 1 0
20 19 1 0
21 20 1 0
22 21 1 0
23 22 1 0
24 23 1 0
25 24 1 0
25 20 1 0
26 1 1 0
27 2 1 0
28 3 1 0
29 6 1 0
30 18 1 0
31 18 1 0
32 19 1 0
33 19 1 0
34 20 1 0
35 21 1 0
36 21 1 0
37 22 1 0
38 22 1 0
39 23 1 0
40 23 1 0
41 24 1 0
42 24 1 0
43 25 1 0
44 25 1 0
M CHG 2 17 -1 23 1
M END
> <ligand_id> (1182)
BV5_4BVC_A_1082
> <dft_energy> (1182)
-1061761.1301156129
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
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0.1688 -2.6702 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3979 -1.8615 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 -1.5282 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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7 6 1 0
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12 1 1 0
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14 2 1 0
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16 3 1 0
17 3 1 0
18 4 1 0
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23 7 1 0
24 7 1 0
25 8 1 0
26 8 1 0
M CHG 2 3 1 11 -1
M END
> <ligand_id> (1183)
BV7_4BV7_A_1083
> <dft_energy> (1183)
-325904.5496411561
$$$$
RDKit 3D
36 37 0 0 0 0 0 0 0 0999 V2000
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-2.9902 -2.9892 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2070 1.8591 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5994 -0.2869 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2995 -0.1610 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5570 1.1521 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2707 -1.3317 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 4 1 0
6 4 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 9 1 0
11 8 1 0
11 1 1 0
12 1 1 0
14 13 2 0
15 14 1 0
17 16 2 0
17 14 1 0
18 16 1 0
19 18 2 0
19 12 1 0
20 19 1 0
20 17 1 0
1 21 1 6
2 22 1 1
23 3 1 0
4 24 1 1
25 5 1 0
6 26 1 6
27 7 1 0
8 28 1 1
29 9 1 0
30 9 1 0
31 10 1 0
32 12 1 0
33 15 1 0
34 15 1 0
35 15 1 0
36 16 1 0
M END
> <ligand_id> (1184)
BWG_3ZL2_A_1159
> <dft_energy> (1184)
-871340.7597269467
$$$$
RDKit 3D
37 38 0 0 0 0 0 0 0 0999 V2000
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0.9481 -0.4109 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5879 -2.1305 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8098 -0.8301 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3842 1.7608 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6055 2.6167 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9455 -0.4819 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6720 1.4629 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1952 1.5399 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5781 1.7305 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6767 0.4376 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8069 -1.7770 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3246 0.3181 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1542 -1.3252 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0132 -0.5310 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 2 1 0
8 7 1 0
9 8 1 0
9 5 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 11 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 12 1 0
18 17 1 0
19 16 1 0
20 1 1 0
2 21 1 6
3 22 1 6
23 4 1 0
5 24 1 6
25 6 1 0
26 7 1 0
27 7 1 0
9 28 1 1
11 29 1 1
12 30 1 6
31 13 1 0
32 14 1 0
33 14 1 0
16 34 1 6
17 35 1 6
36 18 1 0
37 19 1 0
M END
> <ligand_id> (1185)
BXP_3VXC_A_601
> <dft_energy> (1185)
-671187.8836946834
$$$$
RDKit 3D
37 38 0 0 0 0 0 0 0 0999 V2000
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3.2891 -0.7457 0.7338 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.8088 0.7185 2.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.5875 2.1306 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3859 -1.7633 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6708 -1.4669 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 -1.5349 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5779 -1.7311 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6748 -0.4462 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3524 0.7157 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8077 1.7789 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 -0.3111 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 1.3267 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0149 0.5269 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 2 1 0
8 7 1 0
9 8 1 0
9 5 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 11 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 12 1 0
18 17 1 0
19 16 1 0
20 1 1 0
2 21 1 1
3 22 1 1
23 4 1 0
5 24 1 1
25 6 1 0
26 7 1 0
27 7 1 0
9 28 1 6
11 29 1 6
12 30 1 1
31 13 1 0
32 14 1 0
33 14 1 0
16 34 1 1
17 35 1 1
36 18 1 0
37 19 1 0
M END
> <ligand_id> (1186)
BXP_3WP6_A_501
> <dft_energy> (1186)
-671189.4619611397
$$$$
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
> <ligand_id> (1187)
BXP_4PMD_A_401
> <dft_energy> (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
> <ligand_id> (1188)
BXP_5L6F_A_511
> <dft_energy> (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
> <ligand_id> (1189)
BXP_5ZQX_C_601
> <dft_energy> (1189)
-671183.7387040784
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
-3.4427 -1.0408 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9930 -0.7751 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9002 1.5520 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8703 -1.5458 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4569 1.7654 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6258 -0.8580 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6497 0.5472 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8148 0.2149 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4445 0.2530 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7577 -0.6600 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2867 0.6505 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1844 -1.6198 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1866 -1.6213 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5127 -0.8374 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0246 -1.0724 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5916 2.3794 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8320 -2.6169 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 2.7665 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0172 -1.8627 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2939 1.3189 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 2 0
5 3 2 0
7 2 1 0
8 1 1 0
9 8 1 0
9 6 2 0
9 3 1 0
10 6 1 0
10 4 1 0
11 10 2 0
11 7 1 0
11 5 1 0
12 1 1 0
13 1 1 0
14 1 1 0
15 2 1 0
16 3 1 0
17 4 1 0
18 5 1 0
19 6 1 0
20 7 1 0
M END
> <ligand_id> (1190)
BZ3_3IMC_B_701
> <dft_energy> (1190)
-300370.69032056024
$$$$
RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
2.8110 2.2898 0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 1.1195 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8674 0.0001 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 -1.1195 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8114 -2.2895 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 -1.1757 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8118 1.1755 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1933 -0.0002 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2728 -0.0001 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 1.2031 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3553 1.2002 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0485 0.0001 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3555 -1.2002 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9739 -1.2033 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2901 3.1377 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8074 2.2787 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2912 -3.1381 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 -2.2781 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4155 2.1260 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 2.1352 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1291 0.0002 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8973 -2.1350 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 -2.1263 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 1 0
6 4 2 0
7 2 1 0
8 7 2 0
8 6 1 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 1 1 0
16 1 1 0
17 5 1 0
18 5 1 0
19 10 1 0
20 11 1 0
21 12 1 0
22 13 1 0
23 14 1 0
M END
> <ligand_id> (1191)
BZE_4KBE_B_402
> <dft_energy> (1191)
-390706.9961035966
$$$$
RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
-2.8115 -2.2893 -0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1457 -1.1194 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8675 0.0002 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 1.1197 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8108 2.2897 0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8117 1.1755 -0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 -1.1758 0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1933 -0.0003 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2728 -0.0003 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9736 1.2031 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 1.2003 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0485 0.0002 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3556 -1.2002 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9740 -1.2035 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2912 -3.1382 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8087 -2.2786 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 3.1388 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8077 2.2790 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4153 2.1259 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8967 2.1354 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1291 0.0003 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8975 -2.1350 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 -2.1266 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 1 0
6 4 2 0
7 2 1 0
8 7 2 0
8 6 1 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 1 1 0
16 1 1 0
17 5 1 0
18 5 1 0
19 10 1 0
20 11 1 0
21 12 1 0
22 13 1 0
23 14 1 0
M END
> <ligand_id> (1192)
BZE_5XKR_C_202
> <dft_energy> (1192)
-390709.76985773165
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
1.2767 0.3418 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0022 -0.1173 1.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 0.7686 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4933 1.9274 0.3857 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0730 0.1688 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0246 1.0030 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3428 -1.1885 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2346 0.4861 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5551 -1.6993 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 -0.8652 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3358 0.0689 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5220 0.9552 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1028 -1.0868 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 0.6901 -1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0518 -1.3483 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2362 -0.4602 -1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 -0.2115 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2092 1.4151 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7938 2.0519 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6010 -1.8310 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9718 1.1344 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7656 -2.7522 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4464 -1.2700 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 1.8498 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 -1.7821 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6082 1.3842 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6475 -2.2476 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9766 -0.6651 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 3 1 0
6 5 2 0
7 5 1 0
8 6 1 0
9 7 2 0
10 9 1 0
10 8 2 0
11 1 1 0
12 11 2 0
13 11 1 0
14 12 1 0
15 13 2 0
16 15 1 0
16 14 2 0
17 1 1 0
18 1 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 12 1 0
25 13 1 0
26 14 1 0
27 15 1 0
28 16 1 0
M END
> <ligand_id> (1193)
BZM_5NNA_B_301
> <dft_energy> (1193)
-434022.5057126323
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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3.4050 3.5011 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5609 -0.5530 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
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6 5 1 0
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8 7 1 0
9 8 1 0
10 5 1 0
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12 11 2 0
13 12 1 0
14 13 2 0
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17 12 1 0
18 17 2 0
18 2 1 0
19 1 1 0
20 1 1 0
21 6 1 0
22 6 1 0
23 8 1 0
24 8 1 0
25 9 1 0
26 9 1 0
27 9 1 0
28 10 1 0
29 13 1 0
30 14 1 0
31 15 1 0
32 16 1 0
M END
> <ligand_id> (1194)
C09_5LBU_B_306
> <dft_energy> (1194)
-501152.2232191697
$$$$
RDKit 3D
55 58 0 0 0 0 0 0 0 0999 V2000
3.0589 1.6179 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5768 1.6845 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4838 -0.7883 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4541 0.3818 -0.4243 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.9543 -0.2055 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
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26 1 1 0
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29 2 1 0
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33 7 1 0
34 7 1 0
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38 12 1 0
39 12 1 0
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43 16 1 0
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17 45 1 1
46 18 1 0
47 18 1 0
48 18 1 0
49 19 1 0
50 19 1 0
51 19 1 0
52 21 1 0
53 21 1 0
54 23 1 0
55 25 1 0
M END
> <ligand_id> (1195)
C0R_2A3I_A_301
> <dft_energy> (1195)
-702802.9869949591
$$$$
RDKit 3D
55 58 0 0 0 0 0 0 0 0999 V2000
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3.2472 2.1129 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8497 2.7463 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5097 2.6324 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0097 2.3498 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0437 0.3727 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3059 -1.3711 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 13 1 0
14 8 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 13 1 0
13 18 1 6
10 19 1 6
20 17 1 0
21 20 1 0
22 3 2 0
23 11 1 0
24 20 2 0
25 21 1 0
26 1 1 0
27 1 1 0
28 2 1 0
29 2 1 0
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31 6 1 0
32 6 1 0
33 7 1 0
34 7 1 0
8 35 1 6
9 36 1 1
11 37 1 1
38 12 1 0
39 12 1 0
14 40 1 1
41 15 1 0
42 15 1 0
43 16 1 0
44 16 1 0
17 45 1 1
46 18 1 0
47 18 1 0
48 18 1 0
49 19 1 0
50 19 1 0
51 19 1 0
52 21 1 0
53 21 1 0
54 23 1 0
55 25 1 0
M END
> <ligand_id> (1196)
C0R_5L91_B_502
> <dft_energy> (1196)
-702802.5824956049
$$$$
RDKit 3D
41 41 0 0 0 0 0 0 0 0999 V2000
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5.0286 3.1521 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8870 1.7553 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 3 1 0
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22 21 1 0
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11 31 1 1
32 12 1 0
33 12 1 0
34 13 1 0
35 15 1 0
36 15 1 0
37 17 1 0
38 18 1 0
39 19 1 0
40 20 1 0
41 22 1 0
M END
> <ligand_id> (1197)
C12_3OSR_B_478
> <dft_energy> (1197)
-658195.1021030333
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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31 13 1 0
32 13 1 0
33 14 1 0
34 14 1 0
35 15 1 0
36 15 1 0
37 15 1 0
38 16 1 0
39 16 1 0
40 16 1 0
41 17 1 0
42 17 1 0
43 17 1 0
44 18 1 0
45 18 1 0
46 20 1 0
M END
> <ligand_id> (1198)
C1L_3UI7_B_1
> <dft_energy> (1198)
-671017.3465789715
$$$$
RDKit 3D
58 60 0 0 0 0 0 0 0 0999 V2000
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-4.0450 -3.1564 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
12 7 2 0
12 1 1 0
13 9 1 0
14 13 1 0
15 8 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 14 1 0
20 19 1 0
21 20 2 0
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22 16 1 0
23 22 2 0
24 22 1 0
25 24 1 0
26 25 1 0
27 26 1 0
28 27 1 0
29 28 1 0
30 28 2 0
31 25 1 0
32 31 1 0
33 31 2 0
34 3 1 0
35 3 1 0
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9 37 1 6
38 10 1 0
39 10 1 0
40 11 1 0
41 13 1 0
42 13 1 0
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44 15 1 0
45 15 1 0
46 15 1 0
47 17 1 0
48 18 1 0
49 20 1 0
50 21 1 0
51 24 1 0
25 52 1 6
53 26 1 0
54 26 1 0
55 27 1 0
56 27 1 0
57 29 1 0
58 32 1 0
M END
> <ligand_id> (1199)
C2F_2E7F_B_4000
> <dft_energy> (1199)
-1012181.9718488271
$$$$
RDKit 3D
58 60 0 0 0 0 0 0 0 0999 V2000
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-0.8867 0.7548 -2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 7 2 0
12 1 1 0
13 9 1 0
14 13 1 0
15 8 1 0
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19 14 1 0
20 19 1 0
21 20 2 0
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22 16 1 0
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24 22 1 0
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26 25 1 0
27 26 1 0
28 27 1 0
29 28 1 0
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31 25 1 0
32 31 1 0
33 31 2 0
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9 37 1 1
38 10 1 0
39 10 1 0
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42 13 1 0
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44 15 1 0
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48 18 1 0
49 20 1 0
50 21 1 0
51 24 1 0
25 52 1 1
53 26 1 0
54 26 1 0
55 27 1 0
56 27 1 0
57 29 1 0
58 32 1 0
M END
> <ligand_id> (1200)
C2F_5FCT_A_402
> <dft_energy> (1200)
-1012179.8162895177
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
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13 4 1 0
14 4 1 0
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23 10 1 0
24 10 1 0
25 11 1 0
26 11 1 0
27 11 1 0
M CHG 2 5 1 6 -1
M END
> <ligand_id> (1201)
C2T_4BHG_A_401
> <dft_energy> (1201)
-336717.0125264756
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
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3.4935 1.4901 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5772 -0.6867 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 -1.9954 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1486 1.0432 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.4546 2.5766 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 1 1 0
9 8 2 0
11 8 1 0
11 2 1 0
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12 7 1 0
13 10 1 0
13 8 1 0
14 3 1 0
15 4 1 0
16 5 1 0
17 6 1 0
18 7 1 0
19 10 1 0
20 10 1 0
21 10 1 0
22 12 1 0
M END
> <ligand_id> (1202)
C2Y_6AXQ_B_1202
> <dft_energy> (1202)
-371556.9724069933
$$$$
RDKit 3D
34 35 0 0 0 0 0 0 0 0999 V2000
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-4.5083 -1.6873 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7097 -1.5446 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9490 -0.3817 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9866 -1.5536 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 4 1 0
6 4 1 0
7 6 1 0
8 6 1 0
9 8 1 0
9 1 1 0
10 8 1 0
11 10 1 0
12 1 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 2 0
17 16 1 0
18 16 1 0
19 18 2 0
19 12 1 0
1 20 1 1
2 21 1 6
22 3 1 0
4 23 1 1
24 5 1 0
6 25 1 6
26 7 1 0
8 27 1 1
28 10 1 0
29 10 1 0
30 11 1 0
31 17 1 0
32 17 1 0
33 18 1 0
34 19 1 0
M END
> <ligand_id> (1203)
C3B_3BD8_A_998
> <dft_energy> (1203)
-631526.6608293857
$$$$
RDKit 3D
50 54 0 0 0 0 0 0 0 0999 V2000
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0.8170 -2.2454 0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7155 1.4595 -0.9780 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2994 0.6218 -1.1380 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4351 2.9544 -1.2222 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7935 0.9257 0.4623 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0686 -0.6809 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2078 0.2574 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5803 -2.2996 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6934 2.3041 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6382 1.5329 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0164 2.0858 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5089 1.8011 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8441 3.1770 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 -4.0102 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4358 -4.0958 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 -5.2961 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4669 -3.7687 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 -4.0112 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8458 -4.4188 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8802 -2.8110 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0176 -1.5985 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 -0.0752 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8887 2.4064 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2959 3.0441 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5573 1.5041 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
4 1 1 0
5 4 1 0
6 5 2 0
7 6 1 0
7 3 2 0
8 4 2 0
8 3 1 0
9 8 1 0
11 10 1 0
11 1 2 0
12 10 1 0
14 13 1 0
15 14 1 0
15 6 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
24 9 1 0
25 9 1 0
26 16 1 0
26 13 1 0
26 7 1 0
27 23 1 0
27 22 1 0
27 20 1 0
28 10 1 0
28 2 2 0
29 22 2 0
30 22 1 0
30 19 1 0
31 2 1 0
32 3 1 0
33 5 1 0
34 9 1 0
35 11 1 0
36 12 1 0
37 12 1 0
38 12 1 0
39 13 1 0
40 13 1 0
41 14 1 0
42 14 1 0
43 15 1 0
44 15 1 0
45 17 1 0
46 18 1 0
47 21 1 0
48 23 1 0
49 23 1 0
50 23 1 0
M END
> <ligand_id> (1204)
C3V_6AY5_A_1201
> <dft_energy> (1204)
-1094071.0737269768
$$$$
RDKit 3D
46 50 0 0 0 0 0 0 0 0999 V2000
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-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
> <ligand_id> (1205)
C3Z_6EYB_A_301
> <dft_energy> (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
> <ligand_id> (1206)
C4Y_5CCS_X_201
> <dft_energy> (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
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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
> <ligand_id> (1207)
C5I_4I5C_A_1201
> <dft_energy> (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
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-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
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-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
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-2.3714 0.0414 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
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4.5672 -1.0344 0.7735 N 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
> <ligand_id> (1208)
C7O_6JSZ_A_401
> <dft_energy> (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
> <ligand_id> (1209)
C8B_6F0C_A_402
> <dft_energy> (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
> <ligand_id> (1210)
C9B_6F22_A_200
> <dft_energy> (1210)
-573656.3587080851
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
2.2580 0.1318 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9898 0.7683 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3255 0.7385 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7194 1.7995 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0195 -0.7322 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 0.3889 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 2.3266 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8327 -1.0553 0.1624 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 1.3284 0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0094 -2.0892 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6256 -1.9806 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4578 -0.6736 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1712 -1.6481 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9126 0.5761 -0.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0535 0.9561 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8524 -0.1882 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5529 1.5527 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4632 1.6859 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7324 -0.0834 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1988 2.3409 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 3.3556 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 1.4436 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 -3.0581 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0047 -2.8623 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
6 5 2 0
6 4 1 0
6 1 1 0
7 4 2 0
8 1 2 0
9 7 1 0
9 1 1 0
10 8 1 0
11 10 2 0
11 5 1 0
12 5 1 0
13 12 2 0
14 12 1 0
14 3 1 0
15 2 1 0
16 2 1 0
17 2 1 0
18 3 1 0
19 3 1 0
20 4 1 0
21 7 1 0
22 9 1 0
23 10 1 0
24 11 1 0
M END
> <ligand_id> (1211)
C9E_6F20_A_201
> <dft_energy> (1211)
-406316.57324294123
$$$$
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
> <ligand_id> (1212)
C9G_6B1K_C_201
> <dft_energy> (1212)
-678071.9289003165
$$$$
RDKit 3D
28 28 0 0 0 0 0 0 0 0999 V2000
-2.7252 -0.7312 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0656 -0.6961 0.3818 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0563 -1.9425 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6912 -1.9759 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 -0.8037 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4766 -0.8932 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3396 0.1119 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8110 -0.0738 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6024 0.6544 0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 0.1723 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6388 0.4193 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0008 0.4620 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7685 1.6057 0.0551 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1274 2.8443 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3429 0.2305 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6244 -2.8486 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1842 -2.9288 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 -1.9066 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0310 1.1454 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0914 0.3234 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0710 -1.1429 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8430 -0.8711 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1592 0.7989 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 0.2331 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0854 1.3327 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3784 3.0172 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6547 2.9180 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9114 3.5958 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 1 0
10 9 1 0
11 5 1 0
12 11 2 0
12 1 1 0
13 12 1 0
14 13 1 0
15 2 1 0
16 3 1 0
17 4 1 0
18 6 1 0
19 7 1 0
20 8 1 0
21 8 1 0
22 10 1 0
23 10 1 0
24 10 1 0
25 11 1 0
26 14 1 0
27 14 1 0
28 14 1 0
M END
> <ligand_id> (1213)
C9M_4EVI_A_402
> <dft_energy> (1213)
-410183.9908235983
$$$$
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
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-3.1796 3.4215 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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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
> <ligand_id> (1214)
CAW_3ZCS_A_1839
> <dft_energy> (1214)
-837716.487126686
$$$$
RDKit 3D
31 31 0 0 0 0 0 0 0 0999 V2000
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-0.2153 0.0260 -0.0951 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9020 1.0306 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 1.2824 1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5724 0.3617 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0454 0.6033 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8745 1.3722 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 -0.3075 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7455 0.0629 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0926 -1.6786 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 6 1 0
9 6 1 0
10 9 1 0
11 9 1 0
12 11 2 0
13 11 1 0
13 5 1 0
14 1 1 0
15 2 1 0
16 3 1 0
17 4 1 0
18 4 1 0
5 19 1 6
20 7 1 0
21 7 1 0
22 7 1 0
23 8 1 0
24 8 1 0
25 8 1 0
9 26 1 1
27 10 1 0
28 10 1 0
29 10 1 0
30 13 1 0
31 13 1 0
M END
> <ligand_id> (1215)
CAX_1SZO_H_5008
> <dft_energy> (1215)
-387799.8816767913
$$$$
RDKit 3D
45 46 0 0 0 0 0 0 0 0999 V2000
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3.2642 2.0830 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3240 1.5872 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3498 2.2768 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3995 2.1585 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 4 1 0
6 4 1 0
7 6 1 0
8 6 1 0
9 8 1 0
9 1 1 0
10 8 1 0
11 10 1 0
13 12 1 0
14 12 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
19 1 1 0
20 18 1 0
21 20 1 0
21 12 1 0
22 20 1 0
23 22 1 0
1 24 1 1
2 25 1 6
26 3 1 0
4 27 1 1
28 5 1 0
6 29 1 6
30 7 1 0
8 31 1 1
32 10 1 0
33 10 1 0
34 11 1 0
12 35 1 6
36 13 1 0
14 37 1 6
38 15 1 0
16 39 1 1
40 17 1 0
18 41 1 6
20 42 1 1
43 22 1 0
44 22 1 0
45 23 1 0
M END
> <ligand_id> (1216)
CBK_3AMN_B_903
> <dft_energy> (1216)
-815038.9859099407
$$$$
RDKit 3D
45 46 0 0 0 0 0 0 0 0999 V2000
0.9948 -0.3014 0.9636 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.4981 0.7840 0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2622 2.0833 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9606 3.2422 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.3753 0.8408 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5399 3.4419 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3472 2.2758 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3979 2.1586 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 4 1 0
6 4 1 0
7 6 1 0
8 6 1 0
9 8 1 0
9 1 1 0
10 8 1 0
11 10 1 0
13 12 1 0
14 12 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
19 1 1 0
20 18 1 0
21 20 1 0
21 12 1 0
22 20 1 0
23 22 1 0
1 24 1 1
2 25 1 6
26 3 1 0
4 27 1 1
28 5 1 0
6 29 1 6
30 7 1 0
8 31 1 1
32 10 1 0
33 10 1 0
34 11 1 0
12 35 1 6
36 13 1 0
14 37 1 6
38 15 1 0
16 39 1 1
40 17 1 0
18 41 1 6
20 42 1 1
43 22 1 0
44 22 1 0
45 23 1 0
M END
> <ligand_id> (1217)
CBK_3AZR_A_403
> <dft_energy> (1217)
-815039.3107122412
$$$$
RDKit 3D
45 46 0 0 0 0 0 0 0 0999 V2000
0.9945 0.3017 -0.9620 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.2988 1.7385 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7564 3.5854 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3988 -2.1590 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 4 1 0
6 4 1 0
7 6 1 0
8 6 1 0
9 8 1 0
9 1 1 0
10 8 1 0
11 10 1 0
13 12 1 0
14 12 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
19 1 1 0
20 18 1 0
21 20 1 0
21 12 1 0
22 20 1 0
23 22 1 0
1 24 1 6
2 25 1 1
26 3 1 0
4 27 1 6
28 5 1 0
6 29 1 1
30 7 1 0
8 31 1 6
32 10 1 0
33 10 1 0
34 11 1 0
12 35 1 1
36 13 1 0
14 37 1 1
38 15 1 0
16 39 1 6
40 17 1 0
18 41 1 1
20 42 1 6
43 22 1 0
44 22 1 0
45 23 1 0
M END
> <ligand_id> (1218)
CBK_4XWM_A_701
> <dft_energy> (1218)
-815046.1341117407
$$$$
RDKit 3D
45 46 0 0 0 0 0 0 0 0999 V2000
0.9945 0.3021 -0.9603 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.3998 -2.1581 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 4 1 0
6 4 1 0
7 6 1 0
8 6 1 0
9 8 1 0
9 1 1 0
10 8 1 0
11 10 1 0
13 12 1 0
14 12 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
19 1 1 0
20 18 1 0
21 20 1 0
21 12 1 0
22 20 1 0
23 22 1 0
1 24 1 6
2 25 1 1
26 3 1 0
4 27 1 6
28 5 1 0
6 29 1 1
30 7 1 0
8 31 1 6
32 10 1 0
33 10 1 0
34 11 1 0
12 35 1 1
36 13 1 0
14 37 1 1
38 15 1 0
16 39 1 6
40 17 1 0
18 41 1 1
20 42 1 6
43 22 1 0
44 22 1 0
45 23 1 0
M END
> <ligand_id> (1219)
CBK_5GM9_A_301
> <dft_energy> (1219)
-815042.5470966889
$$$$
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
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1.8282 -1.1493 -0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.3661 4.0315 -0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (1220)
CBS_4GFR_A_602
> <dft_energy> (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
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-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
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-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
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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
> <ligand_id> (1221)
CBS_5YQW_A_604
> <dft_energy> (1221)
-981827.3032685318
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
3.2897 1.4356 -0.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 2.0151 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 1.4429 0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9877 0.1070 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0194 -0.8093 0.2411 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5843 -2.0346 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 -1.9759 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1695 -0.6368 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3629 0.1004 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5641 -0.4754 -0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4139 -0.5216 0.4314 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9188 0.6181 -0.4871 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4241 0.2855 -0.5934 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4875 -1.2115 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 -1.6449 0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7416 1.8941 0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1762 1.0302 0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 3.0963 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 -2.9377 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6293 -1.4766 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3814 0.1041 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5868 -0.2304 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 0.5081 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7935 0.4684 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8493 -1.8383 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1410 -1.3269 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7731 2.0283 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 1.8432 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 1 0
7 6 2 0
8 7 1 0
8 4 1 0
9 8 2 0
9 1 1 0
10 9 1 0
11 5 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
15 11 1 0
16 12 1 0
17 13 1 0
18 2 1 0
19 6 1 0
20 10 1 0
21 10 1 0
11 22 1 1
12 23 1 6
13 24 1 6
25 14 1 0
26 14 1 0
27 16 1 0
28 17 1 0
M END
> <ligand_id> (1222)
CC5_2I2B_A_273
> <dft_energy> (1222)
-533138.6397325177
$$$$
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
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0.5345 -1.0380 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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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
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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
> <ligand_id> (1223)
CEI_2F8P_A_1526
> <dft_energy> (1223)
-851036.6727871071
$$$$
RDKit 3D
52 55 0 0 0 0 0 0 0 0999 V2000
-3.3630 3.0822 0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3758 2.5107 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2298 1.9687 1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5459 0.4959 1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5718 -0.4706 2.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1593 -2.2137 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1681 1.3991 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3605 1.3264 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6382 0.4044 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8020 -1.9151 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8115 -1.9292 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5205 -1.0098 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 7 1 0
10 9 2 0
10 4 1 0
11 2 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 15 1 0
21 13 2 0
22 21 1 0
23 22 2 0
24 23 1 0
24 12 2 0
25 22 1 0
26 25 2 0
27 26 1 0
28 27 2 0
29 28 1 0
30 28 1 0
31 25 1 0
31 30 2 0
32 3 1 0
33 3 1 0
34 5 1 0
35 6 1 0
36 8 1 0
37 9 1 0
38 10 1 0
39 11 1 0
40 14 1 0
41 14 1 0
42 16 1 0
43 17 1 0
44 18 1 0
45 19 1 0
46 20 1 0
47 23 1 0
48 26 1 0
49 27 1 0
50 29 1 0
51 30 1 0
52 31 1 0
M END
> <ligand_id> (1224)
CEI_2PSJ_B_502
> <dft_energy> (1224)
-851042.8059848978
$$$$
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
> <ligand_id> (1225)
CH5_6R1B_B_501
> <dft_energy> (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
> <ligand_id> (1226)
CIA_1XOZ_A_501
> <dft_energy> (1226)
-825724.6974936456
$$$$
RDKit 3D
25 24 0 0 0 0 0 0 0 0999 V2000
-0.8236 1.0065 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4438 1.2337 1.4712 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2835 1.4796 -0.7476 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 0.0732 0.1238 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1175 0.6787 -0.6289 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5828 -1.2005 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7806 -2.2003 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5734 -1.7019 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 -1.0877 -0.2977 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 0.0728 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 0.6991 0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 0.4629 -1.2321 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3859 -0.1666 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 1.5011 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7661 0.9835 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4811 1.5672 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0061 -0.8949 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4914 -1.6923 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6103 -3.0838 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3725 -2.5131 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1149 -2.5548 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 -0.9587 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4742 -1.5997 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1201 1.4092 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 0.1618 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 2 0
4 1 1 0
5 4 1 0
6 4 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
4 13 1 1
14 5 1 0
15 5 1 0
16 2 1 0
17 6 1 0
18 6 1 0
19 7 1 0
20 7 1 0
21 8 1 0
22 8 1 0
23 9 1 0
24 12 1 0
25 12 1 0
M END
> <ligand_id> (1227)
CIR_1K97_A_502
> <dft_energy> (1227)
-393375.03430528735
$$$$
RDKit 3D
25 24 0 0 0 0 0 0 0 0999 V2000
0.8231 -1.0065 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2829 -1.4813 -0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4434 -1.2315 1.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 -0.0735 0.1237 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1158 -0.6800 -0.6300 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5828 1.2002 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7811 2.2006 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5737 1.7031 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 1.0875 -0.2994 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0540 -0.0725 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 -0.6970 0.9125 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7748 -0.4648 -1.2330 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3866 0.1663 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7626 -0.9861 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4626 -1.5017 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4809 -1.5662 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0058 0.8947 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4916 1.6914 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6119 3.0842 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3728 2.5127 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1157 2.5564 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4457 0.9608 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4726 1.5984 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1182 -1.4107 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4735 -0.1661 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 1 1 0
5 4 1 0
6 4 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
4 13 1 1
14 5 1 0
15 5 1 0
16 3 1 0
17 6 1 0
18 6 1 0
19 7 1 0
20 7 1 0
21 8 1 0
22 8 1 0
23 9 1 0
24 12 1 0
25 12 1 0
M END
> <ligand_id> (1228)
CIR_2C6Z_A_1281
> <dft_energy> (1228)
-393373.9213495848
$$$$
RDKit 3D
25 24 0 0 0 0 0 0 0 0999 V2000
0.8228 -1.0065 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2827 -1.4800 -0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4428 -1.2329 1.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0264 -0.0737 0.1241 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1166 -0.6801 -0.6285 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5834 1.2001 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7813 2.2005 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5730 1.7027 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3675 1.0877 -0.2986 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0542 -0.0723 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0835 -0.6972 0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7752 -0.4640 -1.2328 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3855 0.1660 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4633 -1.5015 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7645 -0.9865 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4818 -1.5667 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0069 0.8946 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4924 1.6912 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6114 3.0837 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3732 2.5135 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 2.5559 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4444 0.9601 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4720 1.5987 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1189 -1.4098 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4739 -0.1647 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 1 1 0
5 4 1 0
6 4 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
4 13 1 1
14 5 1 0
15 5 1 0
16 3 1 0
17 6 1 0
18 6 1 0
19 7 1 0
20 7 1 0
21 8 1 0
22 8 1 0
23 9 1 0
24 12 1 0
25 12 1 0
M END
> <ligand_id> (1229)
CIR_4GVY_A_403
> <dft_energy> (1229)
-393374.4436520266
$$$$
RDKit 3D
25 24 0 0 0 0 0 0 0 0999 V2000
0.8230 -1.0066 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4427 -1.2319 1.4724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2827 -1.4803 -0.7461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 -0.0737 0.1241 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1163 -0.6803 -0.6289 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5833 1.2000 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7811 2.2004 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5734 1.7031 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3679 1.0879 -0.2989 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0538 -0.0725 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0837 -0.6969 0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7742 -0.4650 -1.2331 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 0.1661 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4637 -1.5013 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7636 -0.9875 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4822 -1.5651 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0069 0.8943 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4923 1.6911 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6115 3.0836 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 2.5134 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1150 2.5565 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4451 0.9607 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4709 1.5978 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1182 -1.4107 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4733 -0.1659 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 2 0
4 1 1 0
5 4 1 0
6 4 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
4 13 1 1
14 5 1 0
15 5 1 0
16 2 1 0
17 6 1 0
18 6 1 0
19 7 1 0
20 7 1 0
21 8 1 0
22 8 1 0
23 9 1 0
24 12 1 0
25 12 1 0
M END
> <ligand_id> (1230)
CIR_4JQO_C_402
> <dft_energy> (1230)
-393373.77462544694
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
0.4542 0.7957 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 -0.4301 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6054 -0.4673 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3784 -1.6034 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3443 0.7344 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6942 0.7051 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6720 1.9470 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2923 1.9760 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8947 0.8767 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7758 -0.1399 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2072 0.0865 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0492 -0.7808 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7283 -2.8512 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3374 -1.3460 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9783 -0.2203 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2527 2.8552 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2179 2.9273 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2929 1.8856 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 -1.1752 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4957 1.1578 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 -2.9790 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1105 -2.9787 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5220 -3.5964 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 3 2 0
6 5 1 0
7 5 1 0
8 7 2 0
8 1 1 0
9 1 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 4 1 0
14 2 1 0
15 6 1 0
16 7 1 0
17 8 1 0
18 9 1 0
19 10 1 0
20 11 1 0
21 13 1 0
22 13 1 0
23 13 1 0
M END
> <ligand_id> (1231)
CIY_4HFN_A_401
> <dft_energy> (1231)
-384754.61918305716
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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16 7 1 0
17 8 1 0
18 9 1 0
19 10 1 0
20 11 1 0
21 13 1 0
22 13 1 0
23 13 1 0
M END
> <ligand_id> (1232)
CIY_5FXE_A_602
> <dft_energy> (1232)
-384754.3388571465
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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0.2292 -0.4307 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6058 -0.4671 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6713 1.9473 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8949 0.8756 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7763 -0.1409 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1115 -2.9788 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1143 -2.9795 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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7 5 1 0
8 7 2 0
8 1 1 0
9 1 1 0
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11 10 1 0
12 11 2 0
13 4 1 0
14 2 1 0
15 6 1 0
16 7 1 0
17 8 1 0
18 9 1 0
19 10 1 0
20 11 1 0
21 13 1 0
22 13 1 0
23 13 1 0
M END
> <ligand_id> (1233)
CIY_6HOT_A_404
> <dft_energy> (1233)
-384750.2178557883
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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4.4550 -1.3754 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9199 -0.2323 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5416 1.6737 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2712 -3.2484 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1173 -2.0639 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6413 -0.8214 1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2348 0.2923 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5004 1.4305 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5185 0.1617 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3243 2.3145 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3298 -1.1613 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 -0.0118 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6918 2.1677 0.0114 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6467 2.6756 0.4303 F 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3749 -1.2083 2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
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33 3 1 0
34 5 1 0
35 6 1 0
36 8 1 0
37 12 1 0
38 12 1 0
39 14 1 0
40 15 1 0
41 18 1 0
42 22 1 0
43 25 1 0
M CHG 2 23 1 28 -1
M END
> <ligand_id> (1234)
CJ2_6F2U_A_402
> <dft_energy> (1234)
-903693.6305501013
$$$$
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
1.3719 -0.1919 0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.7749 -1.0595 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5672 2.4375 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 7 2 0
8 1 1 0
9 1 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 11 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
18 9 1 0
19 18 1 0
20 4 1 0
21 7 1 0
22 8 1 0
9 23 1 1
11 24 1 1
25 12 1 0
26 12 1 0
27 13 1 0
14 28 1 6
29 15 1 0
16 30 1 1
31 17 1 0
18 32 1 6
33 19 1 0
M END
> <ligand_id> (1235)
CJB_3BCS_A_998
> <dft_energy> (1235)
-644010.492791732
$$$$
RDKit 3D
53 55 0 0 0 0 0 0 0 0999 V2000
2.5866 1.4593 0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6035 0.6233 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5420 1.0606 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6058 0.2609 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7527 -0.9955 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8388 -1.4262 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 -0.6327 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8225 -1.1300 1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6778 -1.8508 1.0716 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5263 -1.2633 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8169 0.9498 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 2.0402 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3196 0.6164 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4410 -0.2910 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3650 -1.8054 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7683 -2.8287 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1011 2.3985 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8662 3.5483 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2550 3.8959 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 5.2181 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5890 3.8534 0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7295 3.0158 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2760 1.0885 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 2 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 11 1 0
15 14 1 0
15 13 1 0
16 15 1 0
17 16 1 0
18 16 1 0
19 14 2 0
20 19 1 0
21 20 2 0
21 10 1 0
22 20 1 0
23 22 1 0
24 23 1 0
25 24 1 0
26 23 1 0
27 26 1 0
28 1 1 0
29 3 1 0
30 4 1 0
31 5 1 0
32 6 1 0
33 8 1 0
34 8 1 0
35 9 1 0
36 13 1 0
37 16 1 0
38 17 1 0
39 17 1 0
40 17 1 0
41 18 1 0
42 18 1 0
43 18 1 0
44 22 1 0
23 45 1 6
46 24 1 0
47 24 1 0
48 25 1 0
49 25 1 0
50 25 1 0
51 26 1 0
52 26 1 0
53 27 1 0
M END
> <ligand_id> (1236)
CK9_2A0C_X_500
> <dft_energy> (1236)
-765277.1629583013
$$$$
RDKit 3D
36 37 0 0 0 0 0 0 0 0999 V2000
2.0073 0.9081 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2401 -2.8458 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8034 -2.7774 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9575 1.2902 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4052 0.6029 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6238 0.9221 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 1.7963 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4334 -0.6298 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1986 2.6519 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6858 0.8594 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
4 3 2 0
5 3 1 0
6 4 1 0
6 1 1 0
7 2 1 0
7 1 1 0
8 6 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 9 1 0
16 10 1 0
17 11 1 0
18 12 1 0
18 8 1 0
19 1 2 0
20 2 2 0
21 4 1 0
22 5 1 0
23 5 1 0
24 5 1 0
25 7 1 0
8 26 1 1
9 27 1 6
10 28 1 1
11 29 1 6
12 30 1 1
31 13 1 0
32 13 1 0
33 14 1 0
34 15 1 0
35 16 1 0
36 17 1 0
M END
> <ligand_id> (1237)
CKB_3BD7_A_998
> <dft_energy> (1237)
-668700.0608070337
$$$$
RDKit 3D
49 52 0 0 0 0 0 0 0 0999 V2000
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-5.2430 -0.6210 0.2443 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.4661 1.7645 0.1495 C 0 0 1 0 0 0 0 0 0 0 0 0
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-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
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0.4775 -0.9891 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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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
> <ligand_id> (1238)
CKW_6F3S_A_902
> <dft_energy> (1238)
-825838.4521439315
$$$$
RDKit 3D
50 54 0 0 0 0 0 0 0 0999 V2000
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-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
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0.3758 -0.7319 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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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
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-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
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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
> <ligand_id> (1239)
CKZ_6F3R_A_902
> <dft_energy> (1239)
-849775.749968956
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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-1.6152 -1.8635 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8030 -1.4633 0.5499 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9963 -0.1584 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0840 0.7493 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8708 0.1935 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0504 0.9527 -1.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2637 0.3258 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6284 2.0099 -0.1812 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7937 1.8747 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0842 0.5852 0.7307 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.4659 -0.6442 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7416 0.3940 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4748 1.1111 1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5567 1.3773 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6619 -0.5786 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2948 1.0393 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3852 0.1886 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7349 2.0538 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9515 0.4908 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6458 1.8793 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 5 1 0
10 9 2 0
11 10 1 0
11 4 1 0
12 2 1 0
13 8 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
18 13 1 0
19 8 1 0
20 8 1 0
21 10 1 0
22 11 1 0
23 12 1 0
24 12 1 0
25 13 1 0
26 14 1 0
27 14 1 0
28 15 1 0
29 15 1 0
30 16 1 0
31 16 1 0
32 17 1 0
33 17 1 0
34 18 1 0
35 18 1 0
M END
> <ligand_id> (1240)
CMG_1H1P_A_1298
> <dft_energy> (1240)
-512741.8727008323
$$$$
RDKit 3D
19 19 0 0 0 0 0 0 0 0999 V2000
3.0628 1.4384 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1890 -1.3733 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7484 0.6309 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8107 -0.7837 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4915 1.2530 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3639 -1.5256 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1882 1.6832 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3314 -1.5157 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9945 -1.4526 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8667 1.4057 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6554 0.5010 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9270 1.1874 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9016 2.3975 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9269 0.5070 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 -1.7233 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6021 -2.5021 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5572 2.3306 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3040 -2.6029 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 3 2 0
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8 1 2 0
9 2 2 0
10 4 2 0
10 2 2 0
11 3 1 0
11 1 2 0
12 7 1 0
12 5 1 0
13 12 2 0
14 13 1 0
15 13 1 0
16 7 1 0
17 16 3 0
18 5 1 0
19 6 1 0
M CHG 4 10 1 13 1 14 -1 15 -1
M END
> <ligand_id> (1241)
CNI_3T9U_B_400
> <dft_energy> (1241)
-542512.7059055711
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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-4.5859 -0.2277 0.5634 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.3090 -1.2276 0.3085 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.2765 1.4820 -0.1953 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.9444 -1.7595 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1585 -2.4501 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2976 -0.4327 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0679 0.2822 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4894 0.2417 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4762 1.5655 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2640 2.2701 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0910 1.6466 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3397 3.0405 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7374 2.4135 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0344 -2.2754 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1717 -3.4973 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2615 -2.3225 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4158 -0.3151 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3930 2.0745 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2622 3.3164 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1612 2.1902 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
6 1 1 0
7 6 1 0
8 5 1 0
9 4 1 0
10 3 1 0
11 2 1 0
12 11 1 0
13 7 2 0
14 13 1 0
15 14 2 0
16 15 1 0
16 7 1 0
17 14 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 17 1 0
23 21 1 0
24 23 2 0
25 24 1 0
26 25 2 0
26 22 1 0
2 27 1 6
3 28 1 1
4 29 1 6
5 30 1 1
6 31 1 6
32 8 1 0
33 9 1 0
34 10 1 0
35 11 1 0
36 11 1 0
37 12 1 0
38 16 1 0
39 18 1 0
40 19 1 0
41 20 1 0
42 23 1 0
43 24 1 0
44 25 1 0
45 26 1 0
M END
> <ligand_id> (1242)
CNK_6F3U_A_903
> <dft_energy> (1242)
-777224.444455242
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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0.9878 1.2418 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8847 1.9463 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4666 -3.4386 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6861 -1.6367 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2970 -4.4128 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 -3.5372 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 1 1 0
5 2 1 0
6 2 1 0
7 6 1 0
7 3 1 0
8 3 1 0
9 4 2 0
10 9 1 0
10 5 2 0
11 7 2 0
12 7 2 0
13 10 1 0
14 13 1 0
15 13 1 0
16 14 1 0
17 15 1 0
18 16 1 0
19 17 1 0
19 16 1 0
20 18 1 0
21 19 2 0
22 20 2 0
23 20 1 0
24 22 1 0
25 23 2 0
26 25 1 0
26 24 2 0
27 4 1 0
28 5 1 0
29 6 1 0
30 6 1 0
31 8 1 0
32 8 1 0
33 8 1 0
34 9 1 0
13 35 1 6
36 14 1 0
37 14 1 0
38 17 1 0
39 17 1 0
40 18 1 0
41 18 1 0
42 22 1 0
43 23 1 0
44 24 1 0
45 25 1 0
46 26 1 0
M END
> <ligand_id> (1243)
CP8_1UTT_A_1266
> <dft_energy> (1243)
-969820.2466134364
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
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4.6916 -0.8816 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2049 -0.5502 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6468 1.2831 0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7065 -1.4563 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0523 0.2139 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7086 0.6816 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1300 -2.8476 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2461 3.0365 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0446 3.1200 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7114 4.5076 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2326 4.2917 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 2.8998 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
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6 5 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
15 10 1 0
16 9 2 0
17 16 1 0
18 16 1 0
19 18 2 0
19 7 1 0
20 19 1 0
20 4 1 0
21 20 2 0
22 6 1 0
23 22 1 0
24 23 1 0
24 22 1 0
25 5 1 0
26 8 1 0
27 11 1 0
28 11 1 0
29 12 1 0
30 12 1 0
31 13 1 0
32 13 1 0
33 14 1 0
34 14 1 0
35 15 1 0
36 15 1 0
37 18 1 0
38 22 1 0
39 23 1 0
40 23 1 0
41 24 1 0
42 24 1 0
M CHG 2 3 -1 13 1
M END
> <ligand_id> (1244)
CPF_4BVV_A_1081
> <dft_energy> (1244)
-721049.0666141567
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
1.2293 -0.8536 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3010 1.2883 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0282 1.4966 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3190 -0.7953 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 -1.2948 -0.0903 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6766 -0.0298 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6134 2.9738 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0799 -0.6197 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7717 -0.5845 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9857 -1.8470 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8418 -1.5503 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9552 1.3512 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0509 -2.6422 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 2 1 0
6 3 2 0
7 5 2 0
8 7 1 0
8 4 1 0
9 8 2 0
10 5 1 0
11 10 1 0
12 11 1 0
12 7 1 0
13 1 1 0
14 13 1 0
15 14 2 0
16 14 1 0
17 13 1 0
18 1 1 0
19 1 1 0
20 4 1 0
21 10 1 0
22 10 1 0
23 11 1 0
24 11 1 0
25 12 1 0
26 12 1 0
13 27 1 6
28 17 1 0
29 16 1 0
30 17 1 0
M END
> <ligand_id> (1245)
CPW_1SYH_A_501
> <dft_energy> (1245)
-536339.0715263623
$$$$
RDKit 3D
50 53 0 0 0 0 0 0 0 0999 V2000
2.6273 2.6459 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2646 2.3946 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8420 1.0698 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 0.0503 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 0.3140 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 1.6319 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5775 0.6974 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4097 1.2812 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3043 3.5415 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0805 -0.8490 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1618 3.9888 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4962 0.3218 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9863 -2.5101 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8215 -3.3919 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1322 -2.9232 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6073 -1.7264 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7396 -1.2252 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4917 -1.6263 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8071 -1.1438 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0269 0.0575 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 3 1 0
8 7 2 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 2 0
12 7 1 0
13 9 2 0
14 13 1 0
15 14 2 0
15 10 1 0
16 15 1 0
17 2 1 0
18 5 1 0
19 18 1 0
20 19 1 0
21 20 1 0
22 21 1 0
22 20 1 0
23 18 2 0
24 16 1 0
25 16 1 0
26 16 1 0
27 1 1 0
28 4 1 0
29 6 1 0
30 8 1 0
31 11 1 0
32 12 1 0
33 17 1 0
34 17 1 0
35 17 1 0
36 19 1 0
37 20 1 0
38 21 1 0
39 21 1 0
40 22 1 0
41 22 1 0
42 24 1 0
43 24 1 0
44 24 1 0
45 25 1 0
46 25 1 0
47 25 1 0
48 26 1 0
49 26 1 0
50 26 1 0
M END
> <ligand_id> (1246)
CQ0_3S3I_A_1
> <dft_energy> (1246)
-696329.8817000403
$$$$
RDKit 3D
35 38 0 0 0 0 0 0 0 0999 V2000
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0.8939 1.3761 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1883 -1.8771 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6919 2.7586 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3014 -2.6679 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3590 1.9889 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7616 3.6272 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0630 3.1429 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6832 -4.0133 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5815 -1.5231 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5981 -2.4547 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.4818 -0.5468 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2188 0.8760 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 1.7821 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3226 3.1209 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7425 3.0009 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5837 4.6921 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9001 3.8241 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4640 -4.7674 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0553 -4.1353 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0585 -4.1338 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6216 -0.6915 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2988 1.4168 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3724 -1.4859 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7660 -3.4183 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 2 2 0
7 4 1 0
8 7 2 0
9 5 1 0
10 5 1 0
11 5 2 0
12 11 1 0
13 12 1 0
13 10 2 0
14 13 1 0
14 2 1 0
15 14 2 0
15 8 1 0
16 1 1 0
17 16 2 0
17 3 1 0
18 17 1 0
19 18 1 0
20 19 1 0
20 3 2 0
21 18 2 0
21 6 1 0
22 16 1 0
22 6 2 0
23 1 1 0
24 3 1 0
25 4 1 0
26 6 1 0
27 7 1 0
28 8 1 0
29 9 1 0
30 9 1 0
31 9 1 0
32 12 1 0
33 15 1 0
34 19 1 0
35 20 1 0
M END
> <ligand_id> (1247)
CQU_3CQU_A_999
> <dft_energy> (1247)
-604536.8151189337
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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1.1870 0.8393 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3786 2.2061 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3475 3.1234 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6518 3.5673 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5336 2.7193 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4689 1.8612 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6741 1.4172 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2712 0.4855 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3166 -5.3813 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3074 0.4386 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8403 4.0028 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5711 4.2657 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 6 1 0
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8 1 1 0
9 8 1 0
10 9 2 0
11 10 1 0
12 10 1 0
13 9 1 0
14 13 2 0
14 12 1 0
15 13 1 0
16 15 2 0
17 16 1 0
18 17 1 0
19 18 1 0
20 17 2 0
21 3 1 0
22 20 1 0
23 20 1 0
24 21 1 0
24 4 1 0
25 23 2 0
25 15 1 0
26 25 1 0
27 1 1 0
28 6 1 0
29 7 1 0
30 11 1 0
31 11 1 0
32 11 1 0
33 12 1 0
34 16 1 0
35 18 1 0
36 18 1 0
37 19 1 0
38 19 1 0
39 19 1 0
40 21 1 0
41 21 1 0
42 22 1 0
43 23 1 0
44 24 1 0
45 24 1 0
46 26 1 0
M END
> <ligand_id> (1248)
CT5_2BRC_A_1215
> <dft_energy> (1248)
-743840.0350659644
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
4.6388 1.3875 -0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3009 1.7906 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3972 0.6149 0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.7078 0.5833 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2972 -0.6333 0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 -0.9018 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5720 -2.0081 0.5453 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0191 0.7392 -0.4860 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9213 -1.0789 -0.4498 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0864 -2.3658 0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3062 -0.4403 -0.7005 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.6815 0.5525 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9569 2.2301 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2455 2.5561 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 0.1235 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1620 2.6807 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6119 -0.0686 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4114 1.6397 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3168 -1.0940 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 -2.6747 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3144 0.0709 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0329 -2.1568 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
11 6 1 0
12 11 2 0
13 9 1 0
14 5 1 0
15 14 1 0
16 14 1 0
16 3 1 0
17 16 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 1
5 22 1 1
23 7 1 0
24 8 1 0
25 13 1 0
26 13 1 0
14 27 1 6
28 15 1 0
16 29 1 6
30 17 1 0
M END
> <ligand_id> (1249)
CTN_2FR6_D_1004
> <dft_energy> (1249)
-559601.1436567393
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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-1.0619 1.0384 -0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.5092 1.4427 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8152 1.6917 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7082 0.5832 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5719 -2.0082 -0.5445 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0198 0.7391 0.4840 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.4123 1.6396 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 -1.0939 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1943 -2.6743 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3162 0.0698 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0328 -2.1572 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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10 9 2 0
11 10 1 0
11 6 1 0
12 11 2 0
13 9 1 0
14 5 1 0
15 14 1 0
16 14 1 0
16 3 1 0
17 16 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 6
5 22 1 6
23 7 1 0
24 8 1 0
25 13 1 0
26 13 1 0
14 27 1 1
28 15 1 0
16 29 1 1
30 17 1 0
M END
> <ligand_id> (1250)
CTN_2V34_A_1269
> <dft_energy> (1250)
-559603.3627998197
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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2.3970 0.6148 0.4288 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0620 1.0383 0.6397 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2716 -0.1169 0.5897 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0995 0.1989 0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5092 1.4427 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8152 1.6914 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7082 0.5831 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2975 -0.6333 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0166 -0.9017 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5717 -2.0077 0.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.3061 -0.4400 -0.7012 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.4122 1.6391 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3169 -1.0948 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 -2.6742 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0332 -2.1563 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 3 1 0
17 16 1 0
18 1 1 0
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20 2 1 0
3 21 1 1
5 22 1 1
23 7 1 0
24 8 1 0
25 13 1 0
26 13 1 0
14 27 1 6
28 15 1 0
16 29 1 6
30 17 1 0
M END
> <ligand_id> (1251)
CTN_3IVE_A_603
> <dft_energy> (1251)
-559597.4349279662
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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3.3017 1.7902 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3969 0.6149 0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0619 1.0383 0.6396 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2716 -0.1170 0.5897 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0997 0.1989 0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5093 1.4426 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8153 1.6914 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7083 0.5829 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2976 -0.6334 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0166 -0.9017 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5718 -2.0078 0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.2454 2.5559 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2752 -0.6344 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4123 1.6391 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3171 -1.0948 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1954 -2.6742 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3141 0.0719 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0335 -2.1563 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 3 1 0
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18 1 1 0
19 2 1 0
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3 21 1 1
5 22 1 1
23 7 1 0
24 8 1 0
25 13 1 0
26 13 1 0
14 27 1 6
28 15 1 0
16 29 1 6
30 17 1 0
M END
> <ligand_id> (1252)
CTN_3QHD_A_165
> <dft_energy> (1252)
-559598.3193080425
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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1.5090 -1.4426 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8149 -1.6916 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7081 -0.5833 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2975 0.6333 0.0482 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0166 0.9019 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5720 2.0081 0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
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3 21 1 1
5 22 1 1
23 7 1 0
24 8 1 0
25 13 1 0
26 13 1 0
14 27 1 6
28 15 1 0
16 29 1 6
30 17 1 0
M END
> <ligand_id> (1253)
CTN_3T80_A_401
> <dft_energy> (1253)
-559600.4318640699
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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2.3066 0.4403 0.7008 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2758 0.6343 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4124 -1.6388 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3172 1.0933 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1941 2.6736 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3156 -0.0709 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0326 2.1568 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 21 1 6
5 22 1 6
23 7 1 0
24 8 1 0
25 13 1 0
26 13 1 0
14 27 1 1
28 15 1 0
16 29 1 1
30 17 1 0
M END
> <ligand_id> (1254)
CTN_3TKA_A_500
> <dft_energy> (1254)
-559598.7753292843
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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0.3153 1.0959 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 2.6757 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3109 -0.0724 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0341 2.1555 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
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18 1 1 0
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3 21 1 6
5 22 1 6
23 7 1 0
24 8 1 0
25 13 1 0
26 13 1 0
14 27 1 1
28 15 1 0
16 29 1 1
30 17 1 0
M END
> <ligand_id> (1255)
CTN_3W34_A_301
> <dft_energy> (1255)
-559593.2459982487
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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2.0164 0.9019 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
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16 29 1 6
30 17 1 0
M END
> <ligand_id> (1256)
CTN_4JS1_A_510
> <dft_energy> (1256)
-559602.257166045
$$$$
RDKit 3D
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M END
> <ligand_id> (1257)
CTN_4LBX_B_402
> <dft_energy> (1257)
-559607.5434699738
$$$$
RDKit 3D
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28 15 1 0
16 29 1 1
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M END
> <ligand_id> (1258)
CTN_4NWI_B_402
> <dft_energy> (1258)
-559600.4751391117
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1259)
CUH_6F69_B_300
> <dft_energy> (1259)
-503808.9863600763
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1260)
CVN_6F78_B_401
> <dft_energy> (1260)
-901345.323510651
$$$$
RDKit 3D
63 67 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1261)
CVQ_6F7B_A_1101
> <dft_energy> (1261)
-1175742.2564967491
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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-0.0293 -1.1765 -3.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2593 -2.3747 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3692 -0.8888 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 0.1864 2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1747 0.9788 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8224 0.3033 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
8 7 2 0
9 8 1 0
11 1 1 0
12 11 2 0
12 10 1 0
13 12 1 0
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14 13 1 0
15 10 1 0
15 5 1 0
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28 5 1 0
29 5 1 0
30 5 1 0
31 6 1 0
32 7 1 0
33 9 1 0
10 34 1 6
35 11 1 0
M END
> <ligand_id> (1262)
CWA_6B7E_B_201
> <dft_energy> (1262)
-652858.8791029354
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
0.3707 1.1652 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4917 -2.1107 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3604 2.4099 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 1 0
7 5 1 0
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10 2 1 0
11 9 1 0
12 11 2 0
13 12 1 0
13 10 2 0
14 6 1 0
14 3 1 0
15 14 1 0
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19 11 1 0
19 2 2 0
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27 8 1 0
28 8 1 0
29 9 1 0
30 9 1 0
31 9 1 0
32 12 1 0
33 13 1 0
34 16 1 0
35 17 1 0
M END
> <ligand_id> (1263)
CWP_6B7C_B_201
> <dft_energy> (1263)
-523418.8797224243
$$$$
RDKit 3D
61 63 0 0 0 0 0 0 0 0999 V2000
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-0.5221 1.4608 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6330 2.2456 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2765 -2.7193 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7456 -3.4913 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8216 -3.0138 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0439 -1.0829 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 1.1751 2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5452 -0.2405 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7143 0.4529 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4141 0.6911 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9966 1.5853 -2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 5 1 0
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5 15 1 6
16 11 1 0
17 1 1 0
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11 20 1 1
21 16 1 0
22 14 1 0
23 22 1 0
24 22 1 0
25 21 1 0
1 26 1 1
2 27 1 1
3 28 1 6
29 4 1 0
30 4 1 0
7 31 1 6
8 32 1 1
33 9 1 0
34 9 1 0
35 10 1 0
36 10 1 0
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49 18 1 0
50 19 1 0
51 20 1 0
52 22 1 0
53 23 1 0
54 23 1 0
55 23 1 0
56 24 1 0
57 24 1 0
58 24 1 0
59 25 1 0
60 25 1 0
61 25 1 0
M END
> <ligand_id> (1264)
CX7_3SP5_A_232
> <dft_energy> (1264)
-705035.890947105
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
0.0129 1.0414 -2.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.5577 -3.2993 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2206 2.0390 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 15 1 0
17 16 1 0
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21 18 1 0
22 21 1 0
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26 19 1 0
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28 19 2 0
29 7 1 0
30 7 1 0
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33 11 1 0
34 11 1 0
35 11 1 0
36 14 1 0
37 14 1 0
38 15 1 0
39 15 1 0
40 16 1 0
41 16 1 0
42 22 1 0
43 24 1 0
44 27 1 0
45 27 1 0
46 27 1 0
M END
> <ligand_id> (1265)
CX9_2YBU_D_1398
> <dft_energy> (1265)
-853733.325660752
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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1.8138 0.7962 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4177 -2.6119 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 1 1 0
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14 13 1 0
14 9 1 0
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23 9 1 0
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27 11 1 0
28 12 1 0
29 12 1 0
30 13 1 0
31 13 1 0
32 14 1 0
33 14 1 0
M CHG 2 4 -1 8 1
M END
> <ligand_id> (1266)
CXS_1N0X_H_1201
> <dft_energy> (1266)
-648511.418757579
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
1.9948 0.6258 0.0839 S 0 0 0 0 0 6 0 0 0 0 0 0
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1.4749 -2.0455 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
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31 13 1 0
32 14 1 0
33 14 1 0
M CHG 2 4 -1 8 1
M END
> <ligand_id> (1267)
CXS_1RZL_A_201
> <dft_energy> (1267)
-648510.9414338566
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 4 -1 8 1
M END
> <ligand_id> (1268)
CXS_2BJ0_D_1204
> <dft_energy> (1268)
-648523.8174015199
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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31 13 1 0
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33 14 1 0
M CHG 2 4 -1 8 1
M END
> <ligand_id> (1269)
CXS_2DD7_B_501
> <dft_energy> (1269)
-648511.9176266779
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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0.2584 -2.1095 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4186 -0.8118 0.4231 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 -0.7988 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7692 -1.1692 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1271 1.2571 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1409 1.6430 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 2 4 -1 8 1
M END
> <ligand_id> (1270)
CXS_2HL6_A_280
> <dft_energy> (1270)
-648510.799630076
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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1.6363 2.0712 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2289 1.8089 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3091 0.5360 -0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6627 1.0844 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1227 0.7751 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3942 -0.7198 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6497 1.0046 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6263 1.9649 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
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32 14 1 0
33 14 1 0
M END
> <ligand_id> (1271)
CXS_2VXV_H_1215
> <dft_energy> (1271)
-648547.7729946723
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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-1.3575 0.8397 1.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4170 -2.0530 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1550 -2.0717 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4845 -0.7655 0.3814 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 -0.7321 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9915 -0.1613 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3099 1.2349 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2516 1.6792 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
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33 14 1 0
M END
> <ligand_id> (1272)
CXS_2WAX_D_1227
> <dft_energy> (1272)
-648542.113987995
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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2.1390 0.5994 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1420 1.6445 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1316 1.2543 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
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32 14 1 0
33 14 1 0
M CHG 2 4 -1 8 1
M END
> <ligand_id> (1273)
CXS_2X1L_B_602
> <dft_energy> (1273)
-648502.8642449899
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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-1.7968 -0.0523 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4984 -0.3981 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7773 -1.2599 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5017 -2.1433 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 1 1 0
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31 13 1 0
32 14 1 0
33 14 1 0
M CHG 2 4 -1 8 1
M END
> <ligand_id> (1274)
CXS_3HVH_A_3
> <dft_energy> (1274)
-648519.8804141259
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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1.4070 -0.8696 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1248 -0.5661 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
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29 12 1 0
30 13 1 0
31 13 1 0
32 14 1 0
33 14 1 0
M CHG 2 4 -1 8 1
M END
> <ligand_id> (1275)
CXS_3L2H_B_163
> <dft_energy> (1275)
-648510.7200281143
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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1.4790 -2.0461 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2580 -2.1087 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4185 -0.8108 -0.4207 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8137 -0.7973 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1399 0.5959 -1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.6435 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1326 1.2552 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7749 -0.1115 1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7711 -1.1700 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8788 -1.3180 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4326 -2.8662 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3116 -0.3187 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7954 -0.0504 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
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32 14 1 0
33 14 1 0
M CHG 2 4 -1 8 1
M END
> <ligand_id> (1276)
CXS_3M4F_A_207
> <dft_energy> (1276)
-648499.9155709061
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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-1.4761 2.0458 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2571 2.1084 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 0.8101 -0.4229 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8138 0.7955 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 -0.5988 -1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1420 -1.6443 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 -1.2545 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7740 0.1135 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7710 1.1698 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4307 1.1371 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8805 1.3208 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8744 3.0582 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4347 2.8655 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7943 0.0538 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
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33 14 1 0
M CHG 2 4 -1 8 1
M END
> <ligand_id> (1277)
CXS_3NPD_A_3
> <dft_energy> (1277)
-648511.2278294966
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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-1.4767 -2.0459 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2572 -2.1089 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4188 -0.8108 0.4220 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8140 -0.7962 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1392 0.5979 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1408 1.6441 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1300 1.2556 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7740 -0.1125 -1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4314 -1.1369 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1232 0.5680 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 0.8698 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
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32 14 1 0
33 14 1 0
M CHG 2 4 -1 8 1
M END
> <ligand_id> (1278)
CXS_3OBL_B_135
> <dft_energy> (1278)
-648511.0878441784
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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2.5702 1.1148 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 2.0457 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2572 2.1084 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4189 0.8103 -0.4216 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1316 -1.2553 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8793 1.3201 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
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33 14 1 0
M CHG 2 4 -1 8 1
M END
> <ligand_id> (1279)
CXS_4FOV_A_701
> <dft_energy> (1279)
-648511.4475235753
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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-0.1559 -2.0729 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4845 -0.7671 -0.3799 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8529 -0.7343 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1673 0.6814 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2503 1.6785 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3086 1.2369 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 -0.1585 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8996 -1.1612 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1241 0.6587 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2800 1.7586 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5025 2.6648 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 1.9443 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
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30 13 1 0
31 13 1 0
32 14 1 0
33 14 1 0
M END
> <ligand_id> (1280)
CXS_4MJF_A_301
> <dft_energy> (1280)
-648545.9279146172
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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0.2573 2.1090 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4996 2.1425 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
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32 14 1 0
33 14 1 0
M CHG 2 4 -1 8 1
M END
> <ligand_id> (1281)
CXS_4NHO_A_908
> <dft_energy> (1281)
-648511.8689464158
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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33 14 1 0
M CHG 2 4 -1 8 1
M END
> <ligand_id> (1282)
CXS_5AXG_B_702
> <dft_energy> (1282)
-648511.1616837517
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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-0.2599 2.1102 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 2 4 -1 8 1
M END
> <ligand_id> (1283)
CXS_5CT2_B_301
> <dft_energy> (1283)
-648509.7755727408
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 4 -1 8 1
M END
> <ligand_id> (1284)
CXS_5DT7_C_501
> <dft_energy> (1284)
-648504.8077284042
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 4 -1 8 1
M END
> <ligand_id> (1285)
CXS_5MTJ_B_101
> <dft_energy> (1285)
-648520.8329306154
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 4 -1 8 1
M END
> <ligand_id> (1286)
CXS_5XCX_A_204
> <dft_energy> (1286)
-648539.8651387291
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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28 12 1 0
29 12 1 0
30 13 1 0
31 13 1 0
32 14 1 0
33 14 1 0
M CHG 2 4 -1 8 1
M END
> <ligand_id> (1287)
CXS_6O3A_A_301
> <dft_energy> (1287)
-648506.2515424293
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
2.1479 0.5717 0.1327 S 0 0 0 0 0 6 0 0 0 0 0 0
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3.4577 -1.3325 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3551 1.9393 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2900 1.2258 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 1.7580 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5017 2.6672 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1213 0.6655 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3951 1.0018 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 1 2 0
5 1 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
14 9 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 6 1 0
19 7 1 0
20 7 1 0
21 8 1 0
22 3 1 0
23 9 1 0
24 10 1 0
25 10 1 0
26 11 1 0
27 11 1 0
28 12 1 0
29 12 1 0
30 13 1 0
31 13 1 0
32 14 1 0
33 14 1 0
M END
> <ligand_id> (1288)
CXS_6S8S_A_506
> <dft_energy> (1288)
-648546.1647405672
$$$$
RDKit 3D
55 59 0 0 0 0 0 0 0 0999 V2000
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-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
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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
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-4.9846 -1.6990 -1.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (1289)
CZH_4N1F_A_201
> <dft_energy> (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
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-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
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-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
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-1.2401 -2.5548 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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-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
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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
> <ligand_id> (1290)
CZH_4NQG_A_201
> <dft_energy> (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
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3.6088 0.8066 0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
> <ligand_id> (1291)
D0N_6F9L_A_601
> <dft_energy> (1291)
-830105.4076404587
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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2.6962 0.4502 -0.4067 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2165 -0.0948 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6984 -2.2448 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6557 -0.9642 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7619 -0.2115 -1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8521 1.2722 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4758 -0.5659 0.2694 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2812 0.7653 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3802 2.3942 0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1300 -2.1064 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3807 1.1286 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4938 -2.9628 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3745 -0.8868 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 0.5653 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7001 -3.4464 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 -1.1892 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8126 2.8653 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0718 -0.1387 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7788 1.5592 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5209 2.7069 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6860 2.9369 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2291 2.0778 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
5 3 1 0
7 6 2 0
7 1 1 0
8 7 1 0
8 4 1 0
9 4 1 0
10 6 1 0
10 2 1 0
11 4 1 0
12 1 2 0
14 13 1 0
14 12 1 0
14 5 2 0
15 9 1 0
16 9 2 0
17 3 1 0
4 18 1 6
19 5 1 0
20 6 1 0
21 8 1 0
22 8 1 0
23 10 1 0
24 11 1 0
25 15 1 0
26 11 1 0
27 12 1 0
28 13 1 0
29 13 1 0
30 13 1 0
M END
> <ligand_id> (1292)
D0Q_6F9K_A_201
> <dft_energy> (1292)
-455695.82498444617
$$$$
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
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-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
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-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
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-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
> <ligand_id> (1293)
D12_2H4T_B_1803
> <dft_energy> (1293)
-296973.8267131785
$$$$
RDKit 3D
38 37 0 0 0 0 0 0 0 0999 V2000
-6.9662 0.3180 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6924 -0.5181 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4393 0.3541 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 -0.4772 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9064 -0.3944 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1591 0.4783 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 -0.3539 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6930 0.5169 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8455 -0.3220 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9979 0.9603 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0116 0.9481 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9198 1.0380 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6164 -1.0827 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6151 1.0812 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6162 1.0853 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9196 -1.0353 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9139 -1.0453 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 1.1195 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1520 1.1291 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4529 -0.9951 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 -1.0042 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6785 1.1598 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6883 1.1649 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8461 0.3179 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9995 -0.9579 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0073 -0.9562 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 1 1 0
14 1 1 0
15 1 1 0
16 2 1 0
17 2 1 0
18 3 1 0
19 3 1 0
20 4 1 0
21 4 1 0
22 5 1 0
23 5 1 0
24 6 1 0
25 6 1 0
26 7 1 0
27 7 1 0
28 8 1 0
29 8 1 0
30 9 1 0
31 9 1 0
32 10 1 0
33 10 1 0
34 11 1 0
35 11 1 0
36 12 1 0
37 12 1 0
38 12 1 0
M END
> <ligand_id> (1294)
D12_4DX5_C_1108
> <dft_energy> (1294)
-296978.0468934728
$$$$
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
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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
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3 2 1 0
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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
> <ligand_id> (1295)
D12_5AWZ_A_303
> <dft_energy> (1295)
-296974.91767418035
$$$$
RDKit 3D
38 37 0 0 0 0 0 0 0 0999 V2000
-6.9668 0.3134 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6915 -0.5204 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4399 0.3540 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1584 -0.4756 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9068 0.3988 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6262 -0.4323 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6264 0.4404 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 -0.3922 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1597 0.4791 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4385 -0.3545 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 0.5148 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9654 -0.3245 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0026 0.9526 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0103 0.9465 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8449 -0.3282 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6152 -1.0803 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 1.0835 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6157 1.0892 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9171 -1.0332 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 -1.0431 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1472 1.1219 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1527 1.1284 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4500 -0.9992 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 -1.0016 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6793 1.1640 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6902 1.1563 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0056 -0.9680 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8464 0.3133 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9987 -0.9537 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 1 1 0
14 1 1 0
15 1 1 0
16 2 1 0
17 2 1 0
18 3 1 0
19 3 1 0
20 4 1 0
21 4 1 0
22 5 1 0
23 5 1 0
24 6 1 0
25 6 1 0
26 7 1 0
27 7 1 0
28 8 1 0
29 8 1 0
30 9 1 0
31 9 1 0
32 10 1 0
33 10 1 0
34 11 1 0
35 11 1 0
36 12 1 0
37 12 1 0
38 12 1 0
M END
> <ligand_id> (1296)
D12_6JO0_A_315
> <dft_energy> (1296)
-296974.4472583884
$$$$
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
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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
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-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
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-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
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3 2 2 0
4 2 1 0
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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
> <ligand_id> (1297)
D1K_4EL0_A_901
> <dft_energy> (1297)
-765900.3567334904
$$$$
RDKit 3D
45 47 0 0 0 0 0 0 0 0999 V2000
4.6335 0.8433 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9632 0.4260 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6676 0.1721 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3467 -1.0053 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3023 -1.4413 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7737 2.7068 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4876 -1.3370 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2288 -5.2144 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 -4.5026 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 -4.6082 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 2 1 0
8 6 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 8 1 0
14 11 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 19 1 0
22 19 1 0
23 15 1 0
24 23 1 0
25 23 1 0
26 23 1 0
27 1 1 0
28 3 1 0
29 4 1 0
30 5 1 0
31 7 1 0
32 7 1 0
33 9 1 0
34 10 1 0
35 13 1 0
36 18 1 0
37 20 1 0
38 20 1 0
39 20 1 0
40 21 1 0
41 21 1 0
42 21 1 0
43 22 1 0
44 22 1 0
45 22 1 0
M END
> <ligand_id> (1298)
D23_2B53_A_299
> <dft_energy> (1298)
-787471.1657579684
$$$$
RDKit 3D
25 27 0 0 0 0 0 0 0 0999 V2000
3.8348 0.8819 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3593 0.2403 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2636 -0.5831 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9652 0.1061 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9471 1.5217 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2714 -1.6510 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0035 0.3684 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8260 2.0617 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2574 1.5828 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0470 -0.7551 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4149 -2.6030 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0086 -2.1266 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1201 -2.0117 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 1 2 0
6 3 1 0
7 6 1 0
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8 4 1 0
9 8 1 0
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11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 2 2 0
16 15 1 0
16 5 1 0
17 1 1 0
18 4 1 0
19 5 1 0
20 10 1 0
21 11 1 0
22 12 1 0
23 13 1 0
24 14 1 0
25 16 1 0
M END
> <ligand_id> (1299)
D25_2VCQ_B_1201
> <dft_energy> (1299)
-440891.53627417696
$$$$
RDKit 3D
25 27 0 0 0 0 0 0 0 0999 V2000
-3.4753 -1.2622 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8752 0.0189 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8236 -1.0162 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 1.5812 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9648 0.3930 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3784 0.1047 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8558 -1.2060 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2147 -1.4515 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1138 -0.3968 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6473 0.9091 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2909 1.1633 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8090 0.9666 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2487 -0.8882 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8854 1.5732 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9704 0.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9721 -2.2067 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6643 -1.6798 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 -2.0279 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5759 -2.4694 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1759 -0.5924 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3475 1.7315 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9099 2.1722 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 2.4995 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8281 0.8550 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 1 2 0
6 5 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
12 7 1 0
13 2 2 0
14 6 1 0
14 3 1 0
15 5 1 0
15 3 2 0
16 13 1 0
16 4 1 0
17 1 1 0
18 4 1 0
19 8 1 0
20 9 1 0
21 10 1 0
22 11 1 0
23 12 1 0
24 15 1 0
25 16 1 0
M END
> <ligand_id> (1300)
D26_2VCX_B_1201
> <dft_energy> (1300)
-643595.6113539566
$$$$
RDKit 3D
50 53 0 0 0 0 0 0 0 0999 V2000
2.8152 1.3321 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 1.4140 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0054 1.6753 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 1.8913 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9861 -1.5961 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
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13 12 1 0
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17 1 1 0
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18 10 1 0
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21 20 1 0
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22 8 1 0
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29 2 1 0
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33 7 1 0
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41 18 1 0
42 18 1 0
43 20 1 0
44 21 1 0
45 23 1 0
46 23 1 0
47 24 1 0
48 28 1 0
49 28 1 0
50 28 1 0
M END
> <ligand_id> (1301)
D45_6FAZ_B_301
> <dft_energy> (1301)
-1265300.9397178881
$$$$
RDKit 3D
62 67 0 0 0 0 0 0 0 0999 V2000
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27 24 1 0
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31 30 1 0
32 31 1 0
33 32 1 0
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53 27 1 0
54 28 1 0
55 29 1 0
56 29 1 0
57 30 1 0
58 30 1 0
59 32 1 0
60 32 1 0
61 33 1 0
62 33 1 0
M END
> <ligand_id> (1302)
D4L_6K9U_A_803
> <dft_energy> (1302)
-897099.6344287618
$$$$
RDKit 3D
67 72 0 0 0 0 0 0 0 0999 V2000
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1.6751 -2.5097 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6748 1.1466 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0
13 2 1 0
15 14 1 0
16 15 2 0
17 16 1 0
19 1 1 0
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20 3 1 0
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21 2 1 0
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22 2 1 0
23 22 1 0
24 23 1 0
25 24 1 0
25 11 1 0
26 25 1 0
26 10 1 0
27 26 2 0
28 27 1 0
29 28 1 0
30 28 2 0
30 7 1 0
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32 13 2 0
33 14 1 0
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34 33 1 0
34 17 1 0
34 6 1 0
35 18 1 0
35 5 2 0
36 18 1 0
37 36 1 0
38 1 1 0
39 1 1 0
40 1 1 0
41 3 1 0
42 4 1 0
43 8 1 0
44 9 1 0
45 11 1 0
46 11 1 0
47 12 1 0
48 12 1 0
49 14 1 0
50 14 1 0
51 15 1 0
52 16 1 0
53 17 1 0
54 17 1 0
55 22 1 0
56 23 1 0
57 23 1 0
58 24 1 0
59 24 1 0
60 29 1 0
61 29 1 0
33 62 1 1
34 63 1 1
64 35 1 0
65 37 1 0
66 37 1 0
67 37 1 0
M END
> <ligand_id> (1303)
D62_6FDW_B_1001
> <dft_energy> (1303)
-1255326.868094287
$$$$
RDKit 3D
67 72 0 0 0 0 0 0 0 0999 V2000
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1.4897 2.6266 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
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21 2 1 0
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22 2 1 0
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24 23 1 0
25 24 1 0
25 11 1 0
26 25 1 0
26 10 1 0
27 26 2 0
28 27 1 0
29 28 1 0
30 28 2 0
30 7 1 0
31 8 1 0
31 7 1 0
32 13 2 0
33 14 1 0
33 13 1 0
34 33 1 0
34 17 1 0
34 6 1 0
35 18 1 0
35 5 2 0
36 18 1 0
37 36 1 0
38 1 1 0
39 1 1 0
40 1 1 0
41 3 1 0
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47 12 1 0
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49 14 1 0
50 14 1 0
51 15 1 0
52 16 1 0
53 17 1 0
54 17 1 0
55 22 1 0
56 23 1 0
57 23 1 0
58 24 1 0
59 24 1 0
60 29 1 0
61 29 1 0
33 62 1 6
34 63 1 6
64 35 1 0
65 37 1 0
66 37 1 0
67 37 1 0
M END
> <ligand_id> (1304)
D62_6FE7_B_516
> <dft_energy> (1304)
-1255323.4572882021
$$$$
RDKit 3D
59 63 0 0 0 0 0 0 0 0999 V2000
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22 6 1 0
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23 8 1 0
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25 10 2 0
26 11 2 0
26 8 1 0
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28 27 1 0
28 25 1 0
29 18 1 0
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31 30 2 0
32 30 1 0
33 32 1 0
34 1 1 0
35 1 1 0
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38 3 1 0
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43 9 1 0
44 11 1 0
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47 13 1 0
48 14 1 0
49 14 1 0
50 21 1 0
51 22 1 0
52 26 1 0
53 28 1 0
54 29 1 0
55 29 1 0
56 32 1 0
57 33 1 0
58 33 1 0
59 33 1 0
M END
> <ligand_id> (1305)
D6W_6FIL_A_1001
> <dft_energy> (1305)
-932148.0579308327
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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38 11 1 0
39 12 1 0
40 16 1 0
41 16 1 0
42 20 1 0
43 22 1 0
M END
> <ligand_id> (1306)
D7D_6BBV_A_1201
> <dft_energy> (1306)
-859214.4551971307
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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22 2 1 0
23 2 1 0
24 4 1 0
25 5 1 0
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27 7 1 0
28 7 1 0
29 7 1 0
30 8 1 0
31 9 1 0
32 13 1 0
33 13 1 0
34 13 1 0
35 15 1 0
36 16 1 0
37 18 1 0
38 18 1 0
39 19 1 0
40 19 1 0
41 20 1 0
M END
> <ligand_id> (1307)
D7T_6FFD_A_501
> <dft_energy> (1307)
-554293.030928565
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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-3.6688 0.8396 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 -0.6277 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8272 -1.2680 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2746 -1.8919 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0821 0.0331 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9118 -0.6135 -2.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2059 -2.0481 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7562 -1.4307 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
5 4 2 0
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9 4 1 0
10 9 1 0
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12 10 2 0
12 2 1 0
13 12 1 0
14 13 2 0
14 11 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 1 1 0
20 1 1 0
21 5 1 0
22 6 1 0
23 7 1 0
24 8 1 0
25 15 1 0
26 15 1 0
27 16 1 0
28 16 1 0
29 17 1 0
30 17 1 0
31 18 1 0
32 18 1 0
33 18 1 0
M END
> <ligand_id> (1308)
D80_4QBZ_B_901
> <dft_energy> (1308)
-491078.51362506225
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
4.9138 1.1469 1.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9839 1.2226 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1490 0.0118 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2222 0.0749 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7886 -0.0044 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8233 0.9550 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3119 -1.2095 -0.5957 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3536 0.3115 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6902 0.7067 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1827 2.0082 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4930 2.2909 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3455 1.2787 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1589 -1.6160 0.4498 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.9486 1.2791 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
16 15 1 0
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17 8 1 0
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19 1 1 0
20 1 1 0
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22 2 1 0
23 2 1 0
24 3 1 0
25 3 1 0
26 4 1 0
27 4 1 0
28 6 1 0
29 11 1 0
30 12 1 0
31 13 1 0
32 14 1 0
33 18 1 0
34 18 1 0
M END
> <ligand_id> (1309)
D87_3WN4_A_901
> <dft_energy> (1309)
-480995.7841302123
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
3.1634 1.5556 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6373 2.0567 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8040 -0.3482 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4205 -0.4413 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1096 -2.7081 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 0.4017 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0740 0.1270 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5382 1.4037 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7331 -2.3688 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 0.5062 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6551 -1.4114 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.1424 -0.0278 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1847 2.2702 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
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23 7 1 0
24 7 1 0
25 10 1 0
26 11 1 0
27 12 1 0
28 12 1 0
29 12 1 0
30 16 1 0
M END
> <ligand_id> (1310)
D8B_6FFI_A_4009
> <dft_energy> (1310)
-445423.078056871
$$$$
RDKit 3D
31 31 0 0 0 0 0 0 0 0999 V2000
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4.0242 1.1109 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0
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16 13 1 0
17 1 1 0
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21 5 1 0
22 6 1 0
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24 9 1 0
25 9 1 0
26 10 1 0
27 10 1 0
28 11 1 0
29 11 1 0
30 12 1 0
31 12 1 0
M CHG 2 10 1 16 -1
M END
> <ligand_id> (1311)
D8I_4FPJ_A_701
> <dft_energy> (1311)
-718154.0470366373
$$$$
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
-3.6035 -0.4958 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2651 -0.6058 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3751 0.6306 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 1.2970 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 0.7432 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3991 -1.1664 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8655 1.4394 -0.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5171 1.0588 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6820 2.2489 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4765 -0.9328 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3134 -2.1333 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5654 0.9456 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
5 4 2 0
5 1 1 0
6 3 2 0
6 2 1 0
8 7 2 0
8 6 1 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 5 1 0
16 12 1 0
17 1 1 0
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19 3 1 0
20 4 1 0
21 10 1 0
22 11 1 0
23 13 1 0
24 14 1 0
25 15 1 0
26 16 1 0
M END
> <ligand_id> (1312)
DBE_2VKU_A_1449
> <dft_energy> (1312)
-456570.8488707036
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
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3.3476 3.6511 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0105 2.5315 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 0.2168 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
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11 7 1 0
12 11 1 0
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15 10 1 0
16 15 1 0
17 6 1 0
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19 4 1 0
20 19 1 0
21 1 1 0
2 22 1 1
23 3 1 0
24 3 1 0
25 3 1 0
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6 27 1 1
28 8 1 0
29 13 1 0
30 16 1 0
31 16 1 0
32 16 1 0
17 33 1 6
34 18 1 0
19 35 1 6
36 20 1 0
M END
> <ligand_id> (1313)
DBM_1OV6_A_245
> <dft_energy> (1313)
-619659.26549518
$$$$
RDKit 3D
39 42 0 0 0 0 0 0 0 0999 V2000
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1.5049 -3.0536 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5868 2.8577 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 2.1413 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9620 0.2714 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4063 -0.6505 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9044 -1.0418 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8461 -2.1434 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
6 1 2 0
8 7 2 0
9 8 1 0
10 9 2 0
12 11 1 0
13 12 2 0
13 1 1 0
14 2 1 0
14 1 1 0
15 4 1 0
16 15 1 0
17 15 1 0
18 15 1 0
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19 6 1 0
20 7 1 0
20 2 1 0
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22 20 2 0
22 10 1 0
23 11 1 0
2 24 1 6
3 25 1 6
26 4 1 0
27 4 1 0
5 28 1 6
29 7 1 0
30 8 1 0
31 10 1 0
32 12 1 0
33 13 1 0
34 18 1 0
35 18 1 0
36 19 1 0
37 21 1 0
38 22 1 0
39 23 1 0
M END
> <ligand_id> (1314)
DC8_2Q70_A_50
> <dft_energy> (1314)
-703877.5543495277
$$$$
RDKit 3D
39 42 0 0 0 0 0 0 0 0999 V2000
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-3.9609 0.2672 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8242 -0.3438 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8432 -2.1489 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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8 7 2 0
9 8 1 0
10 9 2 0
12 11 1 0
13 12 2 0
13 1 1 0
14 2 1 0
14 1 1 0
15 4 1 0
16 15 1 0
17 15 1 0
18 15 1 0
18 5 1 0
19 11 2 0
19 6 1 0
20 7 1 0
20 2 1 0
21 9 1 0
22 20 2 0
22 10 1 0
23 11 1 0
2 24 1 1
3 25 1 1
26 4 1 0
27 4 1 0
5 28 1 1
29 7 1 0
30 8 1 0
31 10 1 0
32 12 1 0
33 13 1 0
34 18 1 0
35 18 1 0
36 19 1 0
37 21 1 0
38 22 1 0
39 23 1 0
M END
> <ligand_id> (1315)
DC8_2Z4B_B_81
> <dft_energy> (1315)
-703876.5680270247
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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3.1223 1.2709 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 1.5754 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1404 2.3619 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 1 1 0
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12 11 1 0
13 12 1 0
13 9 1 0
14 11 1 0
15 12 1 0
16 15 1 0
17 5 1 0
18 6 1 0
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20 8 1 0
9 21 1 1
22 10 1 0
23 10 1 0
11 24 1 6
12 25 1 1
26 14 1 0
27 15 1 0
28 15 1 0
29 16 1 0
M END
> <ligand_id> (1316)
DCZ_1P60_B_502
> <dft_energy> (1316)
-512368.3238655687
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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1.2301 0.6889 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5380 0.9729 0.2716 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4581 0.0778 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 -1.2711 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8028 -1.5753 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3711 1.5070 0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7816 -0.5561 0.5724 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5008 0.0398 -0.8217 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.3031 2.2268 0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
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22 10 1 0
23 10 1 0
11 24 1 1
12 25 1 6
26 14 1 0
27 15 1 0
28 15 1 0
29 16 1 0
M END
> <ligand_id> (1317)
DCZ_2VP5_A_1210
> <dft_energy> (1317)
-512369.09152122505
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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3.1652 0.4138 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1393 2.3620 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 10 1 0
23 10 1 0
11 24 1 1
12 25 1 6
26 14 1 0
27 15 1 0
28 15 1 0
29 16 1 0
M END
> <ligand_id> (1318)
DCZ_5FBG_A_701
> <dft_energy> (1318)
-512367.3870719652
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
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26 13 1 0
27 14 1 0
28 15 1 0
29 16 1 0
30 17 1 0
M END
> <ligand_id> (1319)
DDC_1FM8_A_501
> <dft_energy> (1319)
-505184.9873536697
$$$$
RDKit 3D
31 31 0 0 0 0 0 0 0 0999 V2000
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24 9 1 0
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27 11 1 0
28 11 1 0
29 12 1 0
30 12 1 0
31 12 1 0
M END
> <ligand_id> (1320)
DE3_3N7H_A_129
> <dft_energy> (1320)
-375199.6818304552
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
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12 7 1 0
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16 5 1 0
17 5 1 0
18 8 1 0
19 8 1 0
20 8 1 0
21 10 1 0
22 10 1 0
23 10 1 0
24 12 1 0
M END
> <ligand_id> (1321)
DEE_1Y2B_B_501
> <dft_energy> (1321)
-359208.0416325862
$$$$
RDKit 3D
36 36 0 0 0 0 0 0 0 0999 V2000
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1.2851 1.7353 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2726 -2.2985 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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11 9 1 0
12 11 1 0
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14 13 1 0
15 3 1 0
16 15 1 0
16 12 1 0
16 5 1 0
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24 4 1 0
25 4 1 0
5 26 1 6
27 6 1 0
7 28 1 6
29 8 1 0
9 30 1 1
31 10 1 0
11 32 1 6
33 13 1 0
34 13 1 0
35 14 1 0
16 36 1 1
M END
> <ligand_id> (1322)
DEG_1UWF_A_1159
> <dft_energy> (1322)
-530244.7541626364
$$$$
RDKit 3D
44 45 0 0 0 0 0 0 0 0999 V2000
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 1 1 0
8 2 1 0
9 3 1 0
10 5 1 0
10 1 1 0
11 6 1 0
13 12 1 0
14 13 1 0
15 14 1 0
15 7 1 0
16 15 1 0
17 16 1 0
18 12 1 0
19 13 1 0
20 14 1 0
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21 12 1 0
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1 23 1 6
2 24 1 1
3 25 1 6
26 4 1 0
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5 28 1 6
29 6 1 0
30 6 1 0
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32 9 1 0
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12 34 1 6
13 35 1 1
14 36 1 6
15 37 1 1
16 38 1 6
39 17 1 0
40 17 1 0
41 18 1 0
42 19 1 0
43 20 1 0
44 22 1 0
M END
> <ligand_id> (1323)
DEL_1GA8_A_500
> <dft_energy> (1323)
-767797.2321991465
$$$$
RDKit 3D
40 41 0 0 0 0 0 0 0 0999 V2000
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10 9 2 0
10 4 1 0
11 3 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 15 1 0
18 17 2 0
18 12 1 0
19 11 1 0
20 19 1 0
21 1 1 0
22 1 1 0
23 1 1 0
24 2 1 0
25 2 1 0
26 5 1 0
27 6 1 0
28 8 1 0
29 9 1 0
30 10 1 0
31 13 1 0
32 14 1 0
33 16 1 0
34 17 1 0
35 18 1 0
36 19 1 0
37 19 1 0
38 20 1 0
39 20 1 0
40 20 1 0
M END
> <ligand_id> (1324)
DES_1S9P_D_600
> <dft_energy> (1324)
-532750.6923130425
$$$$
RDKit 3D
40 41 0 0 0 0 0 0 0 0999 V2000
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34 17 1 0
35 18 1 0
36 19 1 0
37 19 1 0
38 20 1 0
39 20 1 0
40 20 1 0
M END
> <ligand_id> (1325)
DES_4ZN7_A_601
> <dft_energy> (1325)
-532750.8264549975
$$$$
RDKit 3D
57 60 0 0 0 0 0 0 0 0999 V2000
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24 3 2 0
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44 18 1 0
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48 19 1 0
49 19 1 0
50 21 1 0
51 21 1 0
52 22 1 0
53 22 1 0
54 22 1 0
55 25 1 0
56 26 1 0
57 28 1 0
M END
> <ligand_id> (1326)
DEX_3MNP_A_784
> <dft_energy> (1326)
-836269.3796736845
$$$$
RDKit 3D
57 60 0 0 0 0 0 0 0 0999 V2000
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56 26 1 0
57 28 1 0
M END
> <ligand_id> (1327)
DEX_4UDC_A_1778
> <dft_energy> (1327)
-836269.9097393161
$$$$
RDKit 3D
57 60 0 0 0 0 0 0 0 0999 V2000
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56 26 1 0
57 28 1 0
M END
> <ligand_id> (1328)
DEX_6NWK_A_301
> <dft_energy> (1328)
-836269.2250772035
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1329)
DF8_6FI6_A_402
> <dft_energy> (1329)
-674567.3045095976
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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28 14 1 0
29 15 1 0
M END
> <ligand_id> (1330)
DFH_4F6P_A_501
> <dft_energy> (1330)
-387533.30229056487
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1331)
DFL_4KZQ_A_1201
> <dft_energy> (1331)
-505183.10243648477
$$$$
RDKit 3D
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-0.3175 0.4299 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 2.1356 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 1.5591 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1354 2.0241 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2821 -0.7929 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 7 2 0
10 3 2 0
11 1 1 0
12 1 1 0
2 13 1 1
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 6 1 0
19 8 1 0
M END
> <ligand_id> (1332)
DGL_1ZUW_C_3301
> <dft_energy> (1332)
-346388.56335125415
$$$$
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
1.3400 -1.6370 -0.9295 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3644 -0.7460 0.2138 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1385 0.7138 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 1.5521 0.8202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3090 -1.1623 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1031 -1.2678 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5713 0.0539 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0260 -0.0684 -1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5492 1.1039 0.7038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7688 1.0693 -1.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1775 -1.5152 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5549 -1.3932 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3467 -0.8082 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 2.4615 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3180 -0.4300 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 -2.1366 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7901 -1.5505 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 -2.0230 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2713 0.7961 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 7 2 0
10 3 2 0
11 1 1 0
12 1 1 0
2 13 1 1
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 6 1 0
19 8 1 0
M END
> <ligand_id> (1333)
DGL_2DWU_C_278
> <dft_energy> (1333)
-346388.4216331744
$$$$
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
-1.3348 -1.6383 0.9303 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3621 -0.7481 -0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1392 0.7125 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4082 1.5493 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3070 -1.1629 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 -1.2661 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5706 0.0557 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0196 -0.0668 1.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5498 1.1061 -0.7025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 1.0699 1.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 -1.3947 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1708 -1.5158 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3448 -0.8127 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 2.4595 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3180 -0.4307 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5903 -2.1378 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7930 -1.5450 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1486 -2.0228 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 0.7978 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 7 2 0
10 3 2 0
11 1 1 0
12 1 1 0
2 13 1 6
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 6 1 0
19 8 1 0
M END
> <ligand_id> (1334)
DGL_2GZM_D_504
> <dft_energy> (1334)
-346388.4507366941
$$$$
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
1.3528 -1.6330 -0.9273 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3690 -0.7407 0.2151 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1359 0.7173 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 1.5586 0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3129 -1.1617 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 -1.2725 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5726 0.0488 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0345 -0.0726 -1.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5506 1.0978 0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7636 1.0693 -1.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5695 -1.3926 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1923 -1.5085 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3502 -0.7969 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1545 2.4663 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3172 -0.4301 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6006 -2.1353 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7845 -1.5624 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1324 -2.0245 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2852 0.7921 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 7 2 0
10 3 2 0
11 1 1 0
12 1 1 0
2 13 1 1
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 6 1 0
19 8 1 0
M END
> <ligand_id> (1335)
DGL_2JFQ_A_1267
> <dft_energy> (1335)
-346395.81647979113
$$$$
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
-1.3393 1.6371 -0.9296 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 0.7463 0.2138 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1386 -0.7137 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4072 -1.5518 0.8205 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3087 1.1624 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1035 1.2676 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5712 -0.0541 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0250 0.0683 -1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5493 -1.1041 0.7036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 -1.0694 -1.2658 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1766 1.5151 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5540 1.3935 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3464 0.8088 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1656 -2.4613 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3180 0.4301 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5932 2.1368 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7905 1.5497 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1440 2.0230 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2699 -0.7963 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 7 2 0
10 3 2 0
11 1 1 0
12 1 1 0
2 13 1 1
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 6 1 0
19 8 1 0
M END
> <ligand_id> (1336)
DGL_2VVT_B_1270
> <dft_energy> (1336)
-346393.7844629527
$$$$
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
-1.3492 -1.6342 0.9278 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3681 -0.7421 -0.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1368 0.7164 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4025 1.5569 -0.8182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3123 -1.1615 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0985 -1.2709 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5724 0.0502 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0336 -0.0722 1.1279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5495 1.0999 -0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7653 1.0690 1.2672 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1880 -1.5108 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5654 -1.3928 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 -0.8000 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 2.4650 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3180 -0.4293 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5992 -2.1351 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 -1.5587 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 -2.0239 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2835 0.7919 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 7 2 0
10 3 2 0
11 1 1 0
12 1 1 0
2 13 1 6
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 6 1 0
19 8 1 0
M END
> <ligand_id> (1337)
DGL_2W4I_E_1255
> <dft_energy> (1337)
-346388.5062674517
$$$$
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
-1.3506 1.6335 -0.9278 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3684 0.7414 0.2148 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1361 -0.7169 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4020 -1.5576 0.8182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 1.1617 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0981 1.2717 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 -0.0495 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0324 0.0723 -1.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5506 -1.0987 0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7639 -1.0694 -1.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1893 1.5092 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5665 1.3929 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3499 0.7986 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1555 -2.4656 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 0.4298 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6000 2.1353 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 1.5602 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1341 2.0245 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2824 -0.7920 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 7 2 0
10 3 2 0
11 1 1 0
12 1 1 0
2 13 1 1
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 6 1 0
19 8 1 0
M END
> <ligand_id> (1338)
DGL_3OEL_A_287
> <dft_energy> (1338)
-346388.45003117446
$$$$
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
1.3284 1.6404 0.9311 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 0.7509 -0.2131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1407 -0.7107 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4107 -1.5460 -0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3047 1.1631 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1090 1.2636 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5700 -0.0583 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0150 0.0647 1.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 -1.1091 -0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7752 -1.0700 1.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1638 1.5196 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5413 1.3946 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 0.8185 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1739 -2.4570 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3182 0.4307 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5864 2.1384 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7961 1.5390 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1543 2.0218 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 -0.7999 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 7 2 0
10 3 2 0
11 1 1 0
12 1 1 0
2 13 1 6
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 6 1 0
19 8 1 0
M END
> <ligand_id> (1339)
DGL_3OUT_B_266
> <dft_energy> (1339)
-346393.73757014395
$$$$
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
1.3318 1.6394 0.9307 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3611 0.7494 -0.2132 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1400 -0.7116 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4102 -1.5479 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3061 1.1628 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1071 1.2649 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5704 -0.0570 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0190 0.0657 1.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5490 -1.1076 -0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 -1.0696 1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1682 1.5192 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5458 1.3935 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3441 0.8154 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 -2.4584 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 0.4303 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5887 2.1378 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7942 1.5427 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1506 2.0221 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2602 -0.7990 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 7 2 0
10 3 2 0
11 1 1 0
12 1 1 0
2 13 1 6
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 6 1 0
19 8 1 0
M END
> <ligand_id> (1340)
DGL_3UHF_B_260
> <dft_energy> (1340)
-346395.35530408117
$$$$
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
-1.3511 1.6335 -0.9279 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3685 0.7415 0.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1363 -0.7168 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4022 -1.5575 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3125 1.1619 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0981 1.2717 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5724 -0.0496 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0340 0.0722 -1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5499 -1.0989 0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7643 -1.0694 -1.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5666 1.3937 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 1.5082 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3499 0.7986 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1558 -2.4655 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3176 0.4302 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5997 2.1356 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 1.5603 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1342 2.0244 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2846 -0.7920 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 7 2 0
10 3 2 0
11 1 1 0
12 1 1 0
2 13 1 1
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 6 1 0
19 8 1 0
M END
> <ligand_id> (1341)
DGL_5HJ7_B_301
> <dft_energy> (1341)
-346391.7801656551
$$$$
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
1.3508 1.6338 0.9277 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3687 0.7416 -0.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1366 -0.7167 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4032 -1.5576 -0.8173 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3127 1.1614 -1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 1.2715 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5725 -0.0498 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0357 0.0722 1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5494 -1.0992 -0.7059 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7640 -1.0688 1.2672 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1899 1.5102 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5673 1.3927 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3501 0.7988 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1566 -2.4656 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3178 0.4292 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 2.1349 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7849 1.5609 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 2.0239 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2867 -0.7920 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 7 2 0
10 3 2 0
11 1 1 0
12 1 1 0
2 13 1 6
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 6 1 0
19 8 1 0
M END
> <ligand_id> (1342)
DGL_5IJW_A_301
> <dft_energy> (1342)
-346388.1225757619
$$$$
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
1.3460 -1.6353 -0.9284 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3668 -0.7436 0.2143 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1376 0.7154 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4053 1.5552 0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3110 -1.1617 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1002 -1.2699 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5722 0.0516 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0316 -0.0704 -1.1287 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 1.1012 0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 1.0690 -1.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5621 -1.3928 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1847 -1.5129 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3486 -0.8030 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3178 -0.4294 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 -2.1356 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7872 -1.5563 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1377 -2.0234 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1610 2.4638 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2802 0.7939 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 7 2 0
10 3 2 0
11 1 1 0
12 1 1 0
2 13 1 1
14 5 1 0
15 5 1 0
16 6 1 0
17 6 1 0
18 4 1 0
19 8 1 0
M END
> <ligand_id> (1343)
DGL_5W1Q_A_301
> <dft_energy> (1343)
-346391.6533149723
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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12 11 1 0
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15 14 2 0
15 10 1 0
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18 14 1 0
19 13 1 0
20 8 1 0
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22 2 1 0
23 1 1 0
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27 11 1 0
28 12 1 0
29 15 1 0
30 18 1 0
31 19 1 0
32 20 1 0
33 21 1 0
34 22 1 0
M END
> <ligand_id> (1344)
DH2_1GP5_A_385
> <dft_energy> (1344)
-694128.8334924821
$$$$
RDKit 3D
31 30 0 0 0 0 0 0 0 0999 V2000
3.0107 -2.0307 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0395 0.1103 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2577 0.6923 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5219 -0.0392 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7623 0.6497 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9934 -0.7553 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4352 0.2097 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0749 1.9906 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3182 1.1759 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6114 0.9071 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 2 1 0
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16 4 1 0
17 4 1 0
18 5 1 0
19 5 1 0
20 6 1 0
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22 8 1 0
23 8 1 0
24 8 1 0
25 9 1 0
26 9 1 0
27 9 1 0
28 10 1 0
29 10 1 0
30 10 1 0
31 11 1 0
M END
> <ligand_id> (1345)
DHM_1E00_A_600
> <dft_energy> (1345)
-294070.3429573136
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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1.7358 -1.5790 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2306 2.6190 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6484 2.2513 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
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17 4 1 0
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8 22 1 1
9 23 1 6
24 10 1 0
11 25 1 6
26 12 1 0
13 27 1 1
28 15 1 0
29 15 1 0
30 16 1 0
M END
> <ligand_id> (1346)
DHZ_1CTT_A_295
> <dft_energy> (1346)
-525591.99657341
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
2.2637 2.4831 -1.7151 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.4650 1.0460 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 23 1 1
24 4 1 0
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5 26 1 6
27 6 1 0
28 7 1 0
29 7 1 0
30 9 1 0
31 9 1 0
32 11 1 0
33 12 1 0
34 16 1 0
35 17 1 0
M END
> <ligand_id> (1347)
DIH_2P4S_B_403
> <dft_energy> (1347)
-572433.9996435835
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
2.2664 2.4829 1.7153 O 0 0 0 0 0 0 0 0 0 0 0 0
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7 5 1 0
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12 11 1 0
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16 14 1 0
17 16 1 0
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19 18 1 0
19 13 2 0
19 10 1 0
20 1 1 0
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22 2 1 0
3 23 1 6
24 4 1 0
25 4 1 0
5 26 1 1
27 6 1 0
28 7 1 0
29 7 1 0
30 9 1 0
31 9 1 0
32 11 1 0
33 12 1 0
34 16 1 0
35 17 1 0
M END
> <ligand_id> (1348)
DIH_3BGS_A_301
> <dft_energy> (1348)
-572435.23296454
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
2.2692 2.4831 -1.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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7 5 1 0
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8 4 1 0
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12 11 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 14 1 0
17 16 1 0
18 17 2 0
19 18 1 0
19 13 2 0
19 10 1 0
20 1 1 0
21 2 1 0
22 2 1 0
3 23 1 1
24 4 1 0
25 4 1 0
5 26 1 6
27 6 1 0
28 7 1 0
29 7 1 0
30 9 1 0
31 9 1 0
32 11 1 0
33 12 1 0
34 16 1 0
35 17 1 0
M END
> <ligand_id> (1349)
DIH_3OCC_E_500
> <dft_energy> (1349)
-572431.3372686277
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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1.6239 1.9276 -2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
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8 4 1 0
9 8 1 0
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11 10 2 0
12 11 1 0
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16 14 1 0
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19 10 1 0
20 1 1 0
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22 2 1 0
3 23 1 6
24 4 1 0
25 4 1 0
5 26 1 1
27 6 1 0
28 7 1 0
29 7 1 0
30 9 1 0
31 9 1 0
32 11 1 0
33 12 1 0
34 16 1 0
35 17 1 0
M END
> <ligand_id> (1350)
DIH_3OF3_F_500
> <dft_energy> (1350)
-572430.7771740762
$$$$
RDKit 3D
64 70 0 0 0 0 0 0 0 0999 V2000
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30 16 1 0
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33 32 1 0
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36 31 1 0
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56 25 1 0
57 27 1 0
58 30 1 0
59 30 1 0
60 32 1 0
61 33 1 0
62 34 1 0
63 35 1 0
64 36 1 0
M END
> <ligand_id> (1351)
DJQ_6FIN_A_1009
> <dft_energy> (1351)
-1038642.8248431997
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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23 4 1 0
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27 9 1 0
10 28 1 1
29 12 1 0
30 12 1 0
31 13 1 0
32 14 1 0
M END
> <ligand_id> (1352)
DK4_3L7C_A_843
> <dft_energy> (1352)
-721389.3248530042
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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17 16 1 0
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21 20 1 0
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32 9 1 0
33 15 1 0
34 15 1 0
35 18 1 0
36 20 1 0
37 21 1 0
38 22 1 0
39 23 1 0
40 28 1 0
41 28 1 0
M END
> <ligand_id> (1353)
DKI_2CHL_A_1323
> <dft_energy> (1353)
-1324197.727188057
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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35 18 1 0
36 20 1 0
37 21 1 0
38 22 1 0
39 23 1 0
40 28 1 0
41 28 1 0
M END
> <ligand_id> (1354)
DKI_2J51_A_1314
> <dft_energy> (1354)
-1324193.741173543
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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0.3282 -3.6764 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 -0.3029 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4362 0.8453 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9406 -3.7390 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1232 -2.5477 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2012 -0.2859 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6242 1.2730 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 6 2 0
8 2 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 12 1 0
15 14 1 0
16 14 2 0
17 16 1 0
17 13 2 0
18 17 1 0
19 18 1 0
20 19 2 0
21 20 1 0
22 19 1 0
23 22 2 0
24 23 1 0
24 21 2 0
25 24 1 0
26 25 2 0
27 25 2 0
28 25 1 0
29 3 1 0
30 4 1 0
31 5 1 0
32 9 1 0
33 15 1 0
34 15 1 0
35 18 1 0
36 20 1 0
37 21 1 0
38 22 1 0
39 23 1 0
40 28 1 0
41 28 1 0
M END
> <ligand_id> (1355)
DKI_2WU6_A_1484
> <dft_energy> (1355)
-1324195.1964053996
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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3.3302 -2.5152 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1670 3.1126 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5269 1.3935 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3255 3.6772 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2279 0.2995 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4363 -0.8485 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9442 3.7418 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1270 2.5508 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2011 0.2847 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6249 -1.2745 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 6 2 0
8 2 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 12 1 0
15 14 1 0
16 14 2 0
17 16 1 0
17 13 2 0
18 17 1 0
19 18 1 0
20 19 2 0
21 20 1 0
22 19 1 0
23 22 2 0
24 23 1 0
24 21 2 0
25 24 1 0
26 25 2 0
27 25 2 0
28 25 1 0
29 3 1 0
30 4 1 0
31 5 1 0
32 9 1 0
33 15 1 0
34 15 1 0
35 18 1 0
36 20 1 0
37 21 1 0
38 22 1 0
39 23 1 0
40 28 1 0
41 28 1 0
M END
> <ligand_id> (1356)
DKI_3HMI_A_1
> <dft_energy> (1356)
-1324197.2269921082
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
1.1947 -3.4178 -1.3648 F 0 0 0 0 0 0 0 0 0 0 0 0
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1.0315 -1.0592 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3308 -2.5147 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3244 3.6762 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9453 3.7409 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1280 2.5499 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6289 -1.2674 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2095 0.2899 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
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5 4 2 0
6 5 1 0
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8 2 1 0
9 8 1 0
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11 10 2 0
12 10 1 0
13 12 1 0
14 12 1 0
15 14 1 0
16 14 2 0
17 16 1 0
17 13 2 0
18 17 1 0
19 18 1 0
20 19 2 0
21 20 1 0
22 19 1 0
23 22 2 0
24 23 1 0
24 21 2 0
25 24 1 0
26 25 2 0
27 25 2 0
28 25 1 0
29 3 1 0
30 4 1 0
31 5 1 0
32 9 1 0
33 15 1 0
34 15 1 0
35 18 1 0
36 20 1 0
37 21 1 0
38 22 1 0
39 23 1 0
40 28 1 0
41 28 1 0
M END
> <ligand_id> (1357)
DKI_4AAA_A_500
> <dft_energy> (1357)
-1324194.4528177336
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
-0.1172 0.2896 0.4727 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2727 -0.0866 0.2631 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6196 1.2177 -0.6748 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4914 0.5648 0.1775 N 0 0 0 0 0 0 0 0 0 0 0 0
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13 12 1 0
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17 16 2 0
18 4 1 0
18 2 1 0
19 18 2 0
1 20 1 1
3 21 1 6
22 4 1 0
23 5 1 0
6 24 1 6
8 25 1 6
26 9 1 0
10 27 1 1
28 12 1 0
29 12 1 0
30 13 1 0
31 14 1 0
32 15 1 0
M END
> <ligand_id> (1358)
DKX_3L79_A_843
> <dft_energy> (1358)
-659086.5197191729
$$$$
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
-0.0988 0.2634 0.4577 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2803 -0.1218 0.2488 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5920 1.1897 -0.6945 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5289 0.5925 0.2010 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8706 -0.3840 -1.9266 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2125 -0.8681 -0.2047 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 0.4746 0.0607 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.2605 -2.6957 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
5 3 1 0
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17 4 2 0
18 4 1 0
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1 20 1 1
3 21 1 6
22 5 1 0
6 23 1 6
24 8 1 0
25 8 1 0
9 26 1 6
27 10 1 0
11 28 1 1
29 13 1 0
30 13 1 0
31 14 1 0
32 15 1 0
33 16 1 0
M END
> <ligand_id> (1359)
DKZ_3L7B_A_843
> <dft_energy> (1359)
-646601.3208777929
$$$$
RDKit 3D
49 52 0 0 0 0 0 0 0 0999 V2000
-5.3919 -1.6200 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1512 0.0795 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0448 3.9908 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5269 3.6202 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3702 1.2593 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7203 -4.2106 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9445 -2.1085 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
6 1 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 1 0
11 10 1 0
12 7 1 0
13 12 2 0
14 13 1 0
14 9 2 0
15 14 1 0
16 15 1 0
17 16 2 0
18 16 1 0
19 18 2 0
20 18 1 0
21 20 2 0
22 21 1 0
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23 19 1 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 1 0
28 27 2 0
28 24 1 0
29 1 1 0
30 1 1 0
31 2 1 0
32 2 1 0
33 4 1 0
34 4 1 0
35 5 1 0
36 5 1 0
37 8 1 0
38 11 1 0
39 11 1 0
40 11 1 0
41 12 1 0
42 13 1 0
43 15 1 0
44 20 1 0
45 21 1 0
46 22 1 0
47 26 1 0
48 27 1 0
49 28 1 0
M END
> <ligand_id> (1360)
DL1_6BFN_A_601
> <dft_energy> (1360)
-800123.4035433314
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
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3.3090 -0.9057 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9289 0.4958 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 1.4967 -1.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1959 0.4807 0.3817 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7347 1.7159 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2866 1.9878 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0690 2.3989 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3993 2.5772 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3871 2.3495 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 1.9564 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7071 1.7770 1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3741 -0.3927 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3261 -0.4010 -2.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5232 -1.7658 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4935 -2.1171 2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0729 -1.7549 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9327 -0.8219 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8009 -1.1600 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3848 -0.9694 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3681 2.5076 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8897 1.6445 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7056 2.5699 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6678 2.8914 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 2.4791 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8042 1.7839 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4398 1.4644 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 1 0
6 2 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 1 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 2 0
15 13 1 0
15 10 1 0
16 15 1 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 17 1 0
23 1 1 0
24 3 1 0
25 5 1 0
26 7 1 0
27 8 1 0
10 28 1 1
29 12 1 0
30 12 1 0
31 16 1 0
32 16 1 0
33 18 1 0
34 19 1 0
35 20 1 0
36 21 1 0
37 22 1 0
M END
> <ligand_id> (1361)
DLR_5AG5_A_1422
> <dft_energy> (1361)
-812761.6021239671
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
-1.3658 1.8156 -0.1705 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3892 0.3974 -0.4638 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6494 -0.2838 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8164 -1.5123 -0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1689 -0.2934 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1339 0.2561 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3540 -0.3408 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6667 0.1969 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4174 0.2108 0.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1403 2.2835 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4864 1.9539 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 0.2615 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6171 -1.9228 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 -1.3673 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1927 -0.1248 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1354 1.3403 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 0.0327 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3361 -1.4303 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3181 -0.1059 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6896 1.2856 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7160 -0.0464 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8785 -0.0979 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8985 -1.3346 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 3 2 0
11 1 1 0
12 1 1 0
2 13 1 6
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 6 1 0
19 7 1 0
20 7 1 0
21 8 1 0
22 8 1 0
23 9 1 0
24 9 1 0
M END
> <ligand_id> (1362)
DLY_2ATS_A_3001
> <dft_energy> (1362)
-312110.7990830538
$$$$
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
> <ligand_id> (1363)
DLZ_3A3G_B_191
> <dft_energy> (1363)
-738831.9726946456
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
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2.8034 -1.8338 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5248 -1.8830 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5573 -1.7791 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 -1.6834 2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8406 -1.6167 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3078 -1.9259 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2815 -0.5768 -0.8783 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.3713 0.9215 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7693 2.0443 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 2.9336 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8886 2.6850 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4700 1.5291 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6608 2.2225 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3637 3.2534 0.2558 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.3888 -1.6043 3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0999 -3.0950 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7250 -2.3910 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2872 -2.0275 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2091 -0.5179 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7806 0.2801 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0695 3.8072 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4931 3.3839 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5139 1.3180 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 9 1 0
12 7 2 0
12 3 1 0
13 2 1 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 14 1 0
20 16 1 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 2 0
24 20 1 0
25 4 1 0
26 5 1 0
27 6 1 0
28 8 1 0
29 8 1 0
30 9 1 0
31 10 1 0
32 10 1 0
33 10 1 0
34 11 1 0
35 11 1 0
36 11 1 0
37 12 1 0
38 13 1 0
39 15 1 0
40 17 1 0
41 18 1 0
42 19 1 0
M CHG 2 9 1 20 -1
M END
> <ligand_id> (1364)
DN3_4DE2_A_301
> <dft_energy> (1364)
-667041.2677812652
$$$$
RDKit 3D
62 66 0 0 0 0 0 0 0 0999 V2000
6.8810 0.0856 0.7561 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.3916 0.6642 -1.0487 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7166 -0.1617 -2.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 0.7214 0.0786 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9173 1.0298 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8877 3.1073 -0.3008 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.6410 -1.0294 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4183 -1.6574 0.6539 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7740 -0.6969 0.6774 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.0146 3.3601 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6078 2.6029 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7762 1.8989 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 1.7096 2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 4 1 0
6 5 1 0
6 3 2 0
7 6 1 0
8 7 1 0
9 7 1 0
9 10 1 1
11 9 1 0
12 11 1 0
13 9 1 0
14 13 1 0
14 8 1 0
13 15 1 1
16 13 1 0
17 16 1 0
18 16 1 0
19 18 1 0
19 11 1 0
20 18 1 0
20 21 1 1
22 20 1 0
23 22 1 0
23 17 1 0
24 22 1 0
25 24 1 0
26 25 1 0
27 25 1 0
28 27 1 0
28 20 1 0
29 3 1 0
30 5 1 0
31 5 1 0
7 32 1 6
33 8 1 0
34 8 1 0
35 10 1 0
36 10 1 0
37 10 1 0
11 38 1 6
39 12 1 0
40 14 1 0
41 14 1 0
42 15 1 0
16 43 1 1
44 17 1 0
45 17 1 0
18 46 1 6
47 19 1 0
48 19 1 0
49 21 1 0
50 21 1 0
51 21 1 0
22 52 1 1
53 23 1 0
54 23 1 0
55 24 1 0
56 24 1 0
25 57 1 6
58 26 1 0
59 27 1 0
60 27 1 0
61 28 1 0
62 28 1 0
M END
> <ligand_id> (1365)
DOG_1LKE_A_500
> <dft_energy> (1365)
-799425.1966455302
$$$$
RDKit 3D
62 66 0 0 0 0 0 0 0 0999 V2000
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12 11 1 0
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16 13 1 0
17 16 1 0
18 16 1 0
19 18 1 0
19 11 1 0
20 18 1 0
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22 20 1 0
23 22 1 0
23 17 1 0
24 22 1 0
25 24 1 0
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27 25 1 0
28 27 1 0
28 20 1 0
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31 5 1 0
7 32 1 1
33 8 1 0
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35 10 1 0
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37 10 1 0
11 38 1 1
39 12 1 0
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44 17 1 0
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18 46 1 1
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49 21 1 0
50 21 1 0
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22 52 1 6
53 23 1 0
54 23 1 0
55 24 1 0
56 24 1 0
25 57 1 1
58 26 1 0
59 27 1 0
60 27 1 0
61 28 1 0
62 28 1 0
M END
> <ligand_id> (1366)
DOG_4J8T_A_201
> <dft_energy> (1366)
-799424.1427507647
$$$$
RDKit 3D
62 66 0 0 0 0 0 0 0 0999 V2000
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56 24 1 0
25 57 1 1
58 26 1 0
59 27 1 0
60 27 1 0
61 28 1 0
62 28 1 0
M END
> <ligand_id> (1367)
DOG_5BVB_C_201
> <dft_energy> (1367)
-799423.8672171496
$$$$
RDKit 3D
57 59 0 0 0 0 0 0 0 0999 V2000
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55 29 1 0
56 30 1 0
57 31 1 0
M END
> <ligand_id> (1368)
DOJ_6BG3_A_1301
> <dft_energy> (1368)
-969220.6493276993
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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16 4 1 0
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20 9 1 0
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22 11 1 0
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M END
> <ligand_id> (1369)
DPN_5E2L_B_509
> <dft_energy> (1369)
-348383.35280829447
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1370)
DQH_1GP5_A_380
> <dft_energy> (1370)
-694138.8985585304
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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27 11 1 0
28 12 1 0
29 15 1 0
30 18 1 0
31 19 1 0
32 20 1 0
33 21 1 0
34 22 1 0
M END
> <ligand_id> (1371)
DQH_2C29_D_1331
> <dft_energy> (1371)
-694134.9663378084
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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5 4 1 0
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6 1 1 0
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8 7 1 0
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10 9 1 0
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12 11 1 0
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15 10 1 0
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18 14 1 0
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23 1 1 0
24 5 1 0
8 25 1 1
9 26 1 6
27 11 1 0
28 12 1 0
29 15 1 0
30 18 1 0
31 19 1 0
32 20 1 0
33 21 1 0
34 22 1 0
M END
> <ligand_id> (1372)
DQH_3TVQ_A_380
> <dft_energy> (1372)
-694138.0242386727
$$$$
RDKit 3D
44 45 0 0 0 0 0 0 0 0999 V2000
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17 1 1 0
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1 21 1 1
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3 23 1 6
4 24 1 6
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26 6 1 0
27 6 1 0
28 6 1 0
29 7 1 0
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8 31 1 1
32 9 1 0
33 10 1 0
34 11 1 0
35 11 1 0
36 12 1 0
13 37 1 1
38 14 1 0
39 14 1 0
15 40 1 1
41 16 1 0
42 16 1 0
43 18 1 0
44 20 1 0
M END
> <ligand_id> (1373)
DS8_6FHY_B_401
> <dft_energy> (1373)
-650790.557989303
$$$$
RDKit 3D
45 46 0 0 0 0 0 0 0 0999 V2000
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12 35 1 1
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15 38 1 6
39 16 1 0
17 40 1 6
41 18 1 0
19 42 1 6
43 21 1 0
44 21 1 0
45 21 1 0
M END
> <ligand_id> (1374)
DSQ_6FHX_A_404
> <dft_energy> (1374)
-698017.611117695
$$$$
RDKit 3D
50 53 0 0 0 0 0 0 0 0999 V2000
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12 11 1 0
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17 16 1 0
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20 15 2 0
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43 25 1 0
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45 26 1 0
46 26 1 0
47 27 1 0
48 27 1 0
49 28 1 0
50 28 1 0
M END
> <ligand_id> (1375)
DT1_2C6I_A_1299
> <dft_energy> (1375)
-1036944.6945964125
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
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2.8914 -4.0092 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4923 2.2479 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 4 2 0
6 4 1 0
7 6 1 0
8 6 1 0
8 1 1 0
9 8 2 0
10 3 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 2 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 14 1 0
20 16 1 0
21 20 1 0
22 21 2 0
23 21 1 0
23 7 1 0
24 23 1 0
24 15 1 0
25 24 2 0
6 26 1 6
27 7 1 0
28 7 1 0
29 10 1 0
30 11 1 0
31 12 1 0
32 13 1 0
33 14 1 0
34 17 1 0
35 18 1 0
36 19 1 0
23 37 1 1
M END
> <ligand_id> (1376)
DTC_5FUQ_B_1275
> <dft_energy> (1376)
-742619.7675750079
$$$$
RDKit 3D
48 49 0 0 0 0 0 0 0 0999 V2000
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4.3316 1.0829 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9656 1.1644 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8447 1.0910 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0279 3.1803 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 3.3048 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4302 3.2787 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 3 1 0
7 2 1 0
8 7 1 0
9 8 1 0
9 6 1 0
10 9 1 0
11 10 1 0
12 7 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 18 1 0
21 20 1 0
21 13 1 0
22 20 1 0
23 1 1 0
2 24 1 6
3 25 1 1
26 4 1 0
27 4 1 0
28 5 1 0
7 29 1 1
30 8 1 0
31 8 1 0
9 32 1 6
33 11 1 0
34 11 1 0
35 11 1 0
36 12 1 0
37 12 1 0
13 38 1 1
14 39 1 1
40 15 1 0
16 41 1 6
42 17 1 0
18 43 1 6
44 19 1 0
20 45 1 6
46 22 1 0
47 22 1 0
48 22 1 0
M END
> <ligand_id> (1377)
DTK_6FLU_A_402
> <dft_energy> (1377)
-722699.6474668276
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
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6.5993 1.0463 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3269 3.5379 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
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23 2 1 0
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25 10 1 0
26 11 1 0
27 13 1 0
28 15 1 0
29 16 1 0
30 17 1 0
31 18 1 0
32 20 1 0
33 20 1 0
34 20 1 0
35 22 1 0
36 22 1 0
37 22 1 0
M END
> <ligand_id> (1378)
DTQ_1DI8_A_500
> <dft_energy> (1378)
-633380.7604953928
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
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-0.5299 -0.4905 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7038 2.0644 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3262 3.5384 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
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27 13 1 0
28 15 1 0
29 16 1 0
30 17 1 0
31 18 1 0
32 20 1 0
33 20 1 0
34 20 1 0
35 22 1 0
36 22 1 0
37 22 1 0
M END
> <ligand_id> (1379)
DTQ_3NYV_A_701
> <dft_energy> (1379)
-633378.7513115543
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
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-0.1874 -2.7401 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9120 1.0442 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5436 0.9635 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3642 0.5822 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5259 0.9538 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7039 2.0643 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3291 1.9267 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1238 -1.4451 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3259 3.5386 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
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25 10 1 0
26 11 1 0
27 13 1 0
28 15 1 0
29 16 1 0
30 17 1 0
31 18 1 0
32 20 1 0
33 20 1 0
34 20 1 0
35 22 1 0
36 22 1 0
37 22 1 0
M END
> <ligand_id> (1380)
DTQ_4BTK_A_1337
> <dft_energy> (1380)
-633379.437744533
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
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1.9290 1.0223 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7744 2.1835 0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.3989 0.3851 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3106 0.2747 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 -1.3820 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 -3.0426 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2880 1.3795 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7003 2.7451 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5305 1.8307 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3371 2.8314 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
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6 5 1 0
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8 7 2 0
9 8 1 0
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11 10 1 0
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12 7 1 0
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16 1 1 0
17 1 1 0
2 18 1 1
19 3 1 0
20 3 1 0
21 5 1 0
22 6 1 0
23 8 1 0
24 9 1 0
25 10 1 0
26 11 1 0
27 14 1 0
M END
> <ligand_id> (1381)
DTR_5E5G_B_506
> <dft_energy> (1381)
-431006.693896716
$$$$
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
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0.7860 2.9169 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (1382)
DTX_1LNM_A_700
> <dft_energy> (1382)
-752190.9533376019
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
2.0299 -1.7458 0.8241 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2347 -0.7199 -0.1763 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1643 0.6856 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7072 0.1989 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9268 0.5801 0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.7290 -1.6643 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1257 -1.6032 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2330 -0.8523 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4767 2.5082 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2139 -1.8900 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4838 -0.1989 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0520 1.5574 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6552 -2.4672 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2771 2.1658 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8685 -1.8597 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3724 -0.1747 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 2 0
8 6 1 0
9 7 1 0
10 8 2 0
11 10 1 0
11 9 2 0
12 11 1 0
13 3 2 0
14 1 1 0
15 1 1 0
2 16 1 6
17 4 1 0
18 5 1 0
19 5 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 12 1 0
M END
> <ligand_id> (1383)
DTY_1OF6_A_1370
> <dft_energy> (1383)
-395625.1380959476
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
2.0332 1.7448 0.8234 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 0.7175 -0.1761 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.5380 -1.6330 -0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 0.8544 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1864 0.4965 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6620 -0.8053 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 1.4476 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9054 -1.1552 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2444 1.1084 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7052 -0.1974 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9247 -0.5782 0.6314 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8143 -0.9340 1.5361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1303 1.6021 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 1.6651 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2351 0.8465 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4652 -2.5112 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4857 0.1995 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 1.8904 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 -1.5559 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 2.4674 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 -2.1637 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8648 1.8606 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3684 0.1762 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 2 0
8 6 1 0
9 7 1 0
10 8 2 0
11 10 1 0
11 9 2 0
12 11 1 0
13 3 2 0
14 1 1 0
15 1 1 0
2 16 1 6
17 4 1 0
18 5 1 0
19 5 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 12 1 0
M END
> <ligand_id> (1384)
DTY_5E40_A_503
> <dft_energy> (1384)
-395622.491294614
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
-0.8438 0.6350 -0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1854 -0.6777 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5283 -0.9356 0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5863 -0.0605 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1255 1.2790 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 1.5553 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5603 1.0016 -0.1517 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3813 0.8024 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7885 0.6071 0.5653 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5287 -0.0365 -0.8157 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4017 1.8721 0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7809 -1.8956 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8643 2.0293 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4480 2.5447 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5866 2.0630 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0593 -0.0917 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3384 1.6693 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3830 -0.0672 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1521 0.4432 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3051 1.7677 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8828 -1.7156 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3240 -1.9721 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4147 -2.1142 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
6 1 1 0
7 2 2 0
8 4 2 0
9 1 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 11 1 0
14 12 1 0
14 9 1 0
15 12 1 0
16 15 1 0
17 3 1 0
18 5 1 0
19 6 1 0
9 20 1 6
21 10 1 0
22 10 1 0
11 23 1 1
12 24 1 6
25 13 1 0
26 15 1 0
27 15 1 0
28 16 1 0
M END
> <ligand_id> (1385)
DUR_2YB0_D_1266
> <dft_energy> (1385)
-524853.8354939924
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
0.8439 0.6351 0.0437 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1850 -0.6781 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 -0.9363 -0.2493 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 -0.0608 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 1.2797 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8126 1.5561 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3741 -1.5423 -0.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7279 -0.4490 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5601 1.0020 0.1537 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3808 0.8050 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7881 0.6079 -0.5648 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5285 -0.0378 0.8152 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4023 1.8722 -0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1664 0.2213 1.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.4490 2.5462 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5860 2.0630 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0582 -0.0879 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3818 -0.0659 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1525 0.4402 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 1.7666 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8816 -1.7179 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 -1.9752 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4152 -2.1144 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 1 1 0
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11 10 1 0
12 11 1 0
13 11 1 0
14 12 1 0
14 9 1 0
15 12 1 0
16 15 1 0
17 3 1 0
18 5 1 0
19 6 1 0
9 20 1 1
21 10 1 0
22 10 1 0
11 23 1 6
12 24 1 1
25 13 1 0
26 15 1 0
27 15 1 0
28 16 1 0
M END
> <ligand_id> (1386)
DUR_4APZ_h_1145
> <dft_energy> (1386)
-524855.6368740163
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
0.8441 -0.6355 -0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1851 0.6772 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5280 0.9355 0.2529 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 0.0610 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 -1.2788 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8127 -1.5556 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3743 1.5411 0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7279 0.4494 0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 -1.0022 -0.1527 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3808 -0.8045 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7880 -0.6070 0.5652 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5283 0.0367 -0.8158 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4034 -1.8708 0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1657 -0.2214 -1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8029 1.5522 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3816 2.1996 0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7801 1.8956 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4490 -2.5451 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3388 -1.6727 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3810 0.0683 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1516 -0.4432 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3066 -1.7649 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8824 1.7160 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 1.9724 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4152 2.1140 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
6 1 1 0
7 2 2 0
8 4 2 0
9 1 1 0
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11 10 1 0
12 11 1 0
13 11 1 0
14 12 1 0
14 9 1 0
15 12 1 0
16 15 1 0
17 3 1 0
18 5 1 0
19 6 1 0
9 20 1 6
21 10 1 0
22 10 1 0
11 23 1 1
12 24 1 6
25 13 1 0
26 15 1 0
27 15 1 0
28 16 1 0
M END
> <ligand_id> (1387)
DUR_5IOQ_D_302
> <dft_energy> (1387)
-524854.30993387
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
0.8441 -0.6358 -0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1851 0.6769 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5280 0.9350 0.2547 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5861 0.0610 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3816 2.1999 0.3355 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3815 0.0692 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1510 -0.4437 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3093 -1.7638 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4152 2.1141 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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5 4 1 0
6 5 2 0
6 1 1 0
7 2 2 0
8 4 2 0
9 1 1 0
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12 11 1 0
13 11 1 0
14 12 1 0
14 9 1 0
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16 15 1 0
17 3 1 0
18 5 1 0
19 6 1 0
9 20 1 6
21 10 1 0
22 10 1 0
11 23 1 1
12 24 1 6
25 13 1 0
26 15 1 0
27 15 1 0
28 16 1 0
M END
> <ligand_id> (1388)
DUR_5Y5P_D_501
> <dft_energy> (1388)
-524855.3597351537
$$$$
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1389)
DV1_5FL1_B_1716
> <dft_energy> (1389)
-752922.9614874197
$$$$
RDKit 3D
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63 36 1 0
M END
> <ligand_id> (1390)
DVD_6BKH_A_705
> <dft_energy> (1390)
-1287823.0313152303
$$$$
RDKit 3D
49 52 0 0 0 0 0 0 0 0999 V2000
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48 22 1 0
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M END
> <ligand_id> (1391)
DW0_2YBT_A_1399
> <dft_energy> (1391)
-878415.334965162
$$$$
RDKit 3D
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64 33 1 0
65 36 1 0
M END
> <ligand_id> (1392)
DWM_6BKZ_B_502
> <dft_energy> (1392)
-1056929.2089351278
$$$$
RDKit 3D
57 61 0 0 0 0 0 0 0 0999 V2000
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1.0817 -2.4668 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6039 -2.4199 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9029 -1.7959 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2893 -1.6361 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5199 -0.2521 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 4.1991 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2395 6.2236 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 5.9742 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6012 2.0609 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
5 2 1 0
6 5 2 0
7 5 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 6 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 12 1 0
15 14 2 0
16 14 1 0
17 16 2 0
18 17 1 0
19 18 1 0
20 18 2 0
20 15 1 0
21 20 1 0
22 21 1 0
23 22 2 0
24 22 1 0
25 24 2 0
26 25 1 0
27 26 1 0
28 26 1 0
29 28 2 0
29 24 1 0
30 29 1 0
31 30 2 0
31 23 1 0
32 31 1 0
33 32 2 0
34 33 1 0
35 34 2 0
36 35 1 0
37 36 2 0
37 32 1 0
38 6 1 0
39 7 1 0
40 8 1 0
41 9 1 0
42 11 1 0
43 15 1 0
44 16 1 0
45 17 1 0
46 19 1 0
47 19 1 0
48 19 1 0
49 21 1 0
50 25 1 0
51 27 1 0
52 27 1 0
53 27 1 0
54 33 1 0
55 34 1 0
56 35 1 0
57 37 1 0
M END
> <ligand_id> (1393)
DWT_6FNG_A_1001
> <dft_energy> (1393)
-1105726.3140682946
$$$$
RDKit 3D
57 61 0 0 0 0 0 0 0 0999 V2000
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-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
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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
> <ligand_id> (1394)
DWT_6FNJ_B_1001
> <dft_energy> (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
> <ligand_id> (1395)
DXJ_6BLD_A_502
> <dft_energy> (1395)
-365839.51450138644
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
-2.4131 1.3693 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7824 1.5618 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6056 0.4445 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1467 -0.7968 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8406 -0.9788 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9160 0.0670 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4746 -0.1949 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1039 -1.4807 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3291 0.8588 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6235 0.5437 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6769 1.3842 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6437 2.8167 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8339 0.7037 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5480 -0.5757 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1499 -0.7723 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1829 -1.8000 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5027 -3.1088 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7220 2.1983 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2048 2.5553 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6837 0.5426 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 -2.0030 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1516 3.2024 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1421 3.2068 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5996 3.1222 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 -1.3032 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4576 -3.4053 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7592 -3.7819 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 2 0
9 7 1 0
10 9 2 0
11 10 1 0
12 11 1 0
13 11 1 0
14 13 2 0
15 14 1 0
15 10 1 0
16 15 2 0
16 8 1 0
17 16 1 0
18 1 1 0
19 2 1 0
20 3 1 0
21 5 1 0
22 12 1 0
23 12 1 0
24 12 1 0
25 14 1 0
26 17 1 0
27 17 1 0
M END
> <ligand_id> (1396)
DXK_6FNH_B_1001
> <dft_energy> (1396)
-473294.6396136163
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
-2.4132 1.3694 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7825 1.5619 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6056 0.4446 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1467 -0.7968 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8406 -0.9787 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9160 0.0671 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1040 -1.4806 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 0.8589 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6235 0.5437 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6770 1.3841 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 2.8166 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8340 0.7035 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 -0.5759 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1499 -0.7723 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1827 -1.8000 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5024 -3.1088 0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 2.1984 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2048 2.5553 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6837 0.5426 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 -2.0029 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6003 3.1226 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1428 3.2024 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1523 3.2062 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 -1.3033 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 -3.4059 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7587 -3.7818 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 2 0
9 7 1 0
10 9 2 0
11 10 1 0
12 11 1 0
13 11 1 0
14 13 2 0
15 14 1 0
15 10 1 0
16 15 2 0
16 8 1 0
17 16 1 0
18 1 1 0
19 2 1 0
20 3 1 0
21 5 1 0
22 12 1 0
23 12 1 0
24 12 1 0
25 14 1 0
26 17 1 0
27 17 1 0
M END
> <ligand_id> (1397)
DXK_6FNK_A_1001
> <dft_energy> (1397)
-473294.5600280098
$$$$
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
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-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
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-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
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3.3233 -0.3863 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3441 -1.9434 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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2.8111 -4.2963 -0.1923 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (1398)
DXM_6BKW_A_704
> <dft_energy> (1398)
-1283355.6110612382
$$$$
RDKit 3D
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M END
> <ligand_id> (1399)
DY4_6BLN_A_704
> <dft_energy> (1399)
-1258672.7235409205
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
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26 11 1 0
27 11 1 0
28 13 1 0
29 14 1 0
30 15 1 0
31 3 1 0
M END
> <ligand_id> (1400)
DY8_6FNS_B_401
> <dft_energy> (1400)
-489803.8780243209
$$$$
RDKit 3D
41 42 0 0 0 0 0 0 0 0999 V2000
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1.8046 2.3261 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
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33 9 1 0
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36 16 1 0
37 16 1 0
17 38 1 6
39 19 1 0
40 21 1 0
41 21 1 0
M END
> <ligand_id> (1401)
DYH_3FV1_B_2
> <dft_energy> (1401)
-694141.5639212653
$$$$
RDKit 3D
41 42 0 0 0 0 0 0 0 0999 V2000
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24 1 1 0
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33 9 1 0
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36 16 1 0
37 16 1 0
17 38 1 1
39 20 1 0
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41 21 1 0
M END
> <ligand_id> (1402)
DYH_3GBA_B_258
> <dft_energy> (1402)
-694137.142464621
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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33 19 1 0
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M END
> <ligand_id> (1403)
DYZ_6FNX_A_201
> <dft_energy> (1403)
-572338.2231046077
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
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34 15 1 0
35 16 1 0
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37 19 1 0
38 20 1 0
M END
> <ligand_id> (1404)
DZB_6I55_B_601
> <dft_energy> (1404)
-859997.1977057012
$$$$
RDKit 3D
63 67 0 0 0 0 0 0 0 0999 V2000
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63 37 1 0
M END
> <ligand_id> (1405)
DZH_6FO5_A_201
> <dft_energy> (1405)
-1300489.943400177
$$$$
RDKit 3D
62 66 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1406)
E04_1ZQ5_A_400
> <dft_energy> (1406)
-786842.0202822662
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1407)
E0A_5CY9_A_202
> <dft_energy> (1407)
-874749.1720278829
$$$$
RDKit 3D
60 63 0 0 0 0 0 0 0 0999 V2000
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-5.8218 -0.0731 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9630 0.0659 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3119 0.6680 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6042 1.1685 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6208 0.4214 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0914 1.1949 2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5773 2.0978 2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8481 4.3742 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1000 -4.5394 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8316 -1.1770 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5539 -0.8021 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4972 2.6841 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 2.5809 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6363 3.9282 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1630 3.0529 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5156 3.5305 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
7 2 1 0
7 1 1 0
9 8 1 0
9 5 1 0
10 9 2 0
10 2 1 0
11 8 1 0
13 12 1 0
14 13 1 0
15 14 1 0
15 1 1 0
16 11 2 0
17 16 1 0
18 17 2 0
18 8 1 0
21 5 2 0
21 3 1 0
26 13 1 0
27 6 2 0
27 4 1 0
27 3 1 0
28 12 1 0
28 1 1 0
29 18 1 0
30 29 1 0
30 20 1 0
30 19 1 0
31 23 2 0
31 19 1 0
31 17 1 0
32 30 1 0
33 25 1 0
33 24 1 0
33 22 1 0
33 16 1 0
1 34 1 1
35 4 1 0
36 4 1 0
37 5 1 0
38 7 1 0
39 10 1 0
40 12 1 0
41 12 1 0
13 42 1 6
43 14 1 0
44 14 1 0
45 15 1 0
46 15 1 0
47 19 1 0
48 19 1 0
49 20 1 0
50 20 1 0
51 20 1 0
52 21 1 0
53 26 1 0
54 28 1 0
55 28 1 0
56 29 1 0
57 29 1 0
58 32 1 0
59 32 1 0
60 32 1 0
M END
> <ligand_id> (1408)
E0G_4NH7_A_301
> <dft_energy> (1408)
-1027924.6474824169
$$$$
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
> <ligand_id> (1409)
E0K_5YQX_A_201
> <dft_energy> (1409)
-624039.1449807454
$$$$
RDKit 3D
25 25 0 0 0 0 0 0 0 0999 V2000
-1.9287 -1.5430 -0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 -0.3988 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 0.6618 -0.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7526 0.3835 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3554 0.1579 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1176 -0.0068 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 1.3230 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6344 1.6258 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5942 0.6250 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9459 0.9285 0.1478 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1876 -0.7257 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1482 -1.7321 0.1699 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 -1.0185 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9046 -0.5030 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1919 1.2595 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4281 0.0106 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9137 -0.7255 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1643 1.0170 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4412 2.1091 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 2.6576 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4924 0.2803 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1449 1.8939 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7747 -2.6547 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 -1.5639 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5052 -2.0455 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 4 1 0
6 2 1 0
7 6 2 0
8 7 1 0
9 8 2 0
10 9 1 0
11 9 1 0
12 11 1 0
13 11 2 0
13 6 1 0
14 4 1 0
15 4 1 0
16 5 1 0
17 5 1 0
18 5 1 0
19 7 1 0
20 8 1 0
21 10 1 0
22 10 1 0
23 12 1 0
24 12 1 0
25 13 1 0
M END
> <ligand_id> (1410)
E34_4K8T_A_402
> <dft_energy> (1410)
-383143.6653049811
$$$$
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
> <ligand_id> (1411)
E42_5CBS_B_301
> <dft_energy> (1411)
-540720.4949934923
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
-3.2587 -1.7184 0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3389 -2.7292 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 -0.8051 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7929 -0.0018 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1188 1.1077 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1113 0.1901 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3465 0.3045 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9393 1.5524 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3399 1.6886 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5994 -0.5356 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0795 -2.2148 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 -0.8760 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1421 -0.1565 0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 1.1940 0.5257 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9109 2.9274 -0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1759 0.6574 -0.0547 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1051 -0.9737 -0.6088 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2586 -1.8197 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 -3.7494 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6590 1.9333 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3168 2.4317 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1691 -2.7736 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2609 -1.6575 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5461 -0.8919 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7098 0.6508 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8977 2.9668 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 3.7213 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
5 4 2 0
7 6 1 0
7 3 1 0
8 7 2 0
9 8 1 0
10 3 2 0
10 1 1 0
11 3 1 0
11 2 2 0
12 6 1 0
13 4 1 0
14 6 2 0
14 5 1 0
15 9 1 0
16 10 1 0
16 9 2 0
17 12 2 0
17 4 1 0
18 1 1 0
19 2 1 0
20 5 1 0
21 8 1 0
22 11 1 0
23 12 1 0
24 13 1 0
25 13 1 0
26 15 1 0
27 15 1 0
M END
> <ligand_id> (1412)
E4V_6BS0_A_901
> <dft_energy> (1412)
-473305.54680489143
$$$$
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
> <ligand_id> (1413)
E5M_6BRU_B_401
> <dft_energy> (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
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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
> <ligand_id> (1414)
E5Q_6FSY_A_203
> <dft_energy> (1414)
-623287.6190829825
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
3.7382 1.2542 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3302 2.5900 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9437 -0.0276 -0.5101 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0562 -1.3630 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0097 -0.3070 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 3.9145 0.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9070 1.7891 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4567 0.9695 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 -1.9914 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6635 -2.8456 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 -1.9277 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6695 -3.0801 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 -3.2237 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7692 2.3202 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4801 -1.1534 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4595 2.5736 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7822 -1.3074 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1115 4.3195 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1127 0.8671 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4687 -2.5955 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2769 -3.4392 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 4 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 5 1 0
10 7 1 0
11 10 1 0
11 2 1 0
13 12 2 0
13 3 1 0
14 12 1 0
15 14 1 0
15 1 1 0
16 15 2 0
16 13 1 0
16 4 1 0
17 9 1 0
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19 11 1 0
19 2 1 0
20 1 1 0
21 1 1 0
22 1 1 0
23 2 1 0
24 2 1 0
25 3 1 0
26 3 1 0
27 3 1 0
28 5 1 0
29 6 1 0
30 8 1 0
10 31 1 6
32 11 1 0
33 17 1 0
34 18 1 0
35 19 1 0
36 19 1 0
M END
> <ligand_id> (1415)
E5T_6FT3_A_202
> <dft_energy> (1415)
-541408.5824139735
$$$$
RDKit 3D
29 32 0 0 0 0 0 0 0 0999 V2000
-3.0189 -0.9090 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2716 -0.4901 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3537 -1.2680 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 1.9003 0.1975 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1748 0.6255 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0316 -0.2341 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6902 1.9022 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1117 0.6234 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1339 -1.6051 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4077 -2.1492 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3740 0.0747 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 -1.3072 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7548 0.6324 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5141 1.0164 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8477 0.6550 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 0.2357 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9510 -1.5339 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0826 1.7808 0.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3121 -1.5033 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3135 -0.7731 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6807 -2.1568 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2767 2.7030 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 2.8191 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 -2.2421 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5430 -3.2103 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1836 1.9023 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 1.2669 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4233 -2.4962 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
3 1 2 0
6 5 1 0
8 5 2 0
8 4 1 0
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10 6 1 0
11 10 2 0
12 9 1 0
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13 11 1 0
14 12 1 0
14 7 1 0
16 15 1 0
16 2 2 0
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17 5 1 0
17 1 1 0
18 13 1 0
18 7 2 0
19 14 2 0
20 1 1 0
21 2 1 0
22 3 1 0
23 4 1 0
24 8 1 0
25 10 1 0
26 11 1 0
27 15 1 0
28 16 1 0
29 18 1 0
M END
> <ligand_id> (1416)
E6Q_6FT7_B_517
> <dft_energy> (1416)
-502646.25741803134
$$$$
RDKit 3D
59 61 0 0 0 0 0 0 0 0999 V2000
2.9151 3.3536 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9476 2.7385 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0673 2.5879 -2.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3860 -2.2205 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 4 1 0
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12 7 1 0
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14 9 1 0
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22 20 1 0
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24 21 1 0
24 18 1 0
25 15 1 0
25 12 1 0
26 18 1 0
27 18 2 0
28 23 1 0
28 16 1 0
29 22 1 0
29 17 1 0
30 15 2 0
31 16 2 0
32 17 2 0
33 14 1 0
34 1 1 0
35 2 1 0
36 3 1 0
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39 6 1 0
40 7 1 0
41 8 1 0
42 13 1 0
43 19 1 0
44 19 1 0
45 20 1 0
46 20 1 0
47 21 1 0
48 21 1 0
49 22 1 0
50 22 1 0
23 51 1 6
52 24 1 0
53 25 1 0
54 26 1 0
55 26 1 0
56 27 1 0
57 27 1 0
58 28 1 0
59 29 1 0
M CHG 2 27 1 33 -1
M END
> <ligand_id> (1417)
E6U_4D7G_A_1250
> <dft_energy> (1417)
-955425.657547478
$$$$
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
3.5835 1.6234 2.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2720 1.9571 3.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7782 1.7780 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9205 -0.8974 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
5 6 1 6
7 5 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 2 0
17 15 1 0
18 17 2 0
19 18 1 0
19 13 2 0
19 9 1 0
20 7 1 0
21 20 2 0
22 21 1 0
23 22 1 0
24 22 2 0
25 24 1 0
26 24 1 0
27 26 1 0
28 26 2 0
28 20 1 0
28 3 1 0
29 5 1 0
30 29 1 0
31 29 1 0
32 29 1 0
33 1 1 0
34 1 1 0
35 1 1 0
36 2 1 0
37 2 1 0
3 38 1 6
39 4 1 0
40 4 1 0
41 6 1 0
7 42 1 1
43 8 1 0
44 10 1 0
45 11 1 0
46 12 1 0
47 14 1 0
48 17 1 0
49 18 1 0
50 21 1 0
51 27 1 0
M END
> <ligand_id> (1418)
E7T_5G3J_A_1779
> <dft_energy> (1418)
-1057583.1802661999
$$$$
RDKit 3D
54 57 0 0 0 0 0 0 0 0999 V2000
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11 2 1 0
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12 1 1 0
13 12 2 0
14 13 1 0
14 6 2 0
15 6 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
19 6 1 0
20 19 2 0
20 12 1 0
21 14 1 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
27 22 1 0
28 26 1 0
29 28 1 0
30 1 1 0
2 31 1 1
32 3 1 0
33 3 1 0
34 4 1 0
35 4 1 0
36 5 1 0
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38 10 1 0
39 10 1 0
11 40 1 1
41 15 1 0
42 16 1 0
43 17 1 0
44 18 1 0
45 21 1 0
46 23 1 0
47 24 1 0
48 25 1 0
49 27 1 0
50 28 1 0
51 28 1 0
52 29 1 0
53 29 1 0
54 29 1 0
M CHG 2 9 -1 29 1
M END
> <ligand_id> (1419)
E7W_6FUI_A_301
> <dft_energy> (1419)
-802249.7000521802
$$$$
RDKit 3D
50 52 0 0 0 0 0 0 0 0999 V2000
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3.0005 3.6228 2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5194 -2.5455 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5323 2.7225 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8915 2.1367 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2890 0.0783 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0219 -1.4408 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7116 0.1311 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4049 1.2003 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4373 -0.2566 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 4 1 0
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10 1 1 0
11 2 1 0
12 1 1 0
13 12 2 0
14 13 1 0
14 6 2 0
15 6 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 5 1 0
19 12 1 0
19 5 2 0
20 14 1 0
21 20 1 0
21 7 2 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
25 7 1 0
26 25 1 0
27 26 1 0
28 1 1 0
29 2 1 0
30 3 1 0
31 3 1 0
32 3 1 0
33 7 1 0
10 34 1 1
35 11 1 0
36 11 1 0
37 11 1 0
38 15 1 0
39 16 1 0
40 17 1 0
41 18 1 0
42 20 1 0
43 22 1 0
44 23 1 0
45 24 1 0
46 26 1 0
47 26 1 0
48 27 1 0
49 27 1 0
50 27 1 0
M CHG 2 9 -1 27 1
M END
> <ligand_id> (1420)
E88_6FUH_A_301
> <dft_energy> (1420)
-753629.8924184395
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
2.0298 -1.8974 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8379 -1.5446 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7998 2.2393 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4013 2.5929 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6272 3.9844 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4905 2.9579 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3912 1.0219 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6116 -0.3041 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7751 -1.0042 2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9342 -1.5771 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1856 -1.8003 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 2.1874 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 3.4898 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7801 0.6059 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7688 -1.7018 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 3 1 0
6 5 2 0
7 6 1 0
8 6 1 0
9 8 1 0
9 2 1 0
10 9 2 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 1 0
19 16 1 0
20 19 2 0
20 13 1 0
21 10 1 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 1 0
25 21 2 0
25 1 1 0
26 1 1 0
27 7 1 0
28 7 1 0
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30 11 1 0
31 11 1 0
32 12 1 0
33 12 1 0
34 14 1 0
35 15 1 0
36 18 1 0
37 18 1 0
38 18 1 0
39 19 1 0
40 20 1 0
41 23 1 0
42 24 1 0
M END
> <ligand_id> (1421)
E89_5I06_A_402
> <dft_energy> (1421)
-703560.6166818022
$$$$
RDKit 3D
40 43 0 0 0 0 0 0 0 0999 V2000
2.9300 -1.8297 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3666 4.7730 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7393 2.7709 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 4 1 0
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14 13 2 0
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16 12 1 0
16 11 1 0
16 8 2 0
17 15 2 0
17 13 1 0
17 12 1 0
18 4 1 0
18 1 1 0
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19 6 1 0
19 3 1 0
20 4 2 0
21 10 1 0
22 5 1 0
23 9 1 0
24 2 1 0
25 24 2 0
26 25 1 0
27 26 2 0
27 7 1 0
28 2 1 0
29 6 1 0
30 6 1 0
31 8 1 0
32 11 1 0
33 12 1 0
34 14 1 0
35 18 1 0
36 22 1 0
37 24 1 0
38 25 1 0
39 26 1 0
40 27 1 0
M END
> <ligand_id> (1422)
E8D_6BTW_D_404
> <dft_energy> (1422)
-827420.4930351067
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
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4.2727 1.8112 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9072 1.6117 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
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17 16 1 0
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22 21 2 0
22 15 1 0
23 4 1 0
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25 6 1 0
26 7 1 0
27 10 1 0
28 14 1 0
29 16 1 0
30 18 1 0
31 18 1 0
32 18 1 0
33 20 1 0
34 20 1 0
35 20 1 0
36 21 1 0
37 22 1 0
M END
> <ligand_id> (1423)
E8Z_6FVZ_B_602
> <dft_energy> (1423)
-612503.4208319506
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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1.4714 -0.5215 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5510 -1.8910 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9220 -1.9996 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7424 0.5101 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2086 1.7604 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8911 1.8765 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7264 1.2977 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5511 2.9053 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9632 2.3310 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 15 2 0
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20 19 1 0
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21 15 1 0
22 4 1 0
23 5 1 0
24 6 1 0
25 7 1 0
26 10 1 0
27 14 1 0
28 16 1 0
29 19 1 0
30 20 1 0
31 21 1 0
M END
> <ligand_id> (1424)
E98_6FWC_A_602
> <dft_energy> (1424)
-625441.7025829373
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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28 15 1 0
29 15 1 0
30 16 1 0
M END
> <ligand_id> (1425)
E9P_4ALK_A_1001
> <dft_energy> (1425)
-434768.4166979845
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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25 14 1 0
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27 15 1 0
28 15 1 0
29 15 1 0
30 16 1 0
M END
> <ligand_id> (1426)
E9P_5I7S_A_302
> <dft_energy> (1426)
-434768.1565923406
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1427)
E9Q_5N7P_A_401
> <dft_energy> (1427)
-367480.9243341204
$$$$
RDKit 3D
35 35 0 0 0 0 0 0 0 0999 V2000
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34 13 1 0
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M END
> <ligand_id> (1428)
EA4_4ZSC_A_301
> <dft_energy> (1428)
-538456.1354028851
$$$$
RDKit 3D
35 35 0 0 0 0 0 0 0 0999 V2000
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34 13 1 0
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M END
> <ligand_id> (1429)
EA4_6GS6_A_201
> <dft_energy> (1429)
-538457.0981920557
$$$$
RDKit 3D
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M END
> <ligand_id> (1430)
EB2_5CPE_A_203
> <dft_energy> (1430)
-948049.2926414761
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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42 19 1 0
43 24 1 0
44 24 1 0
45 25 1 0
46 25 1 0
47 25 1 0
M END
> <ligand_id> (1431)
EB3_5CQT_A_201
> <dft_energy> (1431)
-923360.5075867337
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
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31 14 1 0
32 15 1 0
33 20 1 0
34 20 1 0
35 21 1 0
36 21 1 0
37 21 1 0
M END
> <ligand_id> (1432)
EB5_5CRM_A_203
> <dft_energy> (1432)
-825374.890799028
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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41 21 1 0
42 22 1 0
43 23 1 0
44 24 1 0
45 29 1 0
46 29 1 0
47 29 1 0
M END
> <ligand_id> (1433)
EB8_5CS8_A_201
> <dft_energy> (1433)
-1064186.1691342276
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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33 14 1 0
34 15 1 0
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M END
> <ligand_id> (1434)
EBB_6FYM_D_1901
> <dft_energy> (1434)
-798924.386388035
$$$$
RDKit 3D
58 63 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1435)
EBI_3I81_A_201
> <dft_energy> (1435)
-978789.0747203503
$$$$
RDKit 3D
35 35 0 0 0 0 0 0 0 0999 V2000
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4.6068 0.9216 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 2.0642 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4013 3.0188 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1930 1.6768 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8633 3.4171 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9917 2.5205 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
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6 1 1 0
7 1 1 0
8 4 1 0
10 9 1 0
12 11 1 0
13 7 1 0
14 13 1 0
14 9 1 0
15 13 1 0
15 11 1 0
16 13 2 0
17 2 1 0
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22 7 1 0
23 8 1 0
24 8 1 0
25 8 1 0
26 9 1 0
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28 10 1 0
29 10 1 0
30 10 1 0
31 11 1 0
32 11 1 0
33 12 1 0
34 12 1 0
35 12 1 0
M END
> <ligand_id> (1436)
EBP_1QW7_B_701
> <dft_energy> (1436)
-650340.7196930844
$$$$
RDKit 3D
50 53 0 0 0 0 0 0 0 0999 V2000
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-1.3982 -0.5730 -3.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 -0.4287 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 -2.2142 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 -2.3392 3.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9740 -1.2949 3.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3978 -0.5734 3.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 2 0
4 2 2 0
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6 4 1 0
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8 7 1 0
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9 1 1 0
11 10 1 0
12 10 2 0
13 11 2 0
14 12 1 0
15 14 2 0
15 13 1 0
16 11 1 0
17 16 1 0
18 17 2 0
18 10 1 0
19 17 1 0
20 19 1 0
20 8 1 0
21 16 1 0
22 21 1 0
23 14 1 0
24 7 1 0
25 24 1 0
26 5 1 0
27 23 2 0
28 26 2 0
29 26 2 0
30 26 1 0
31 23 2 0
32 23 1 0
33 3 1 0
34 4 1 0
35 6 1 0
36 12 1 0
37 13 1 0
38 15 1 0
39 19 1 0
40 20 1 0
41 21 1 0
42 21 1 0
43 22 1 0
44 22 1 0
45 22 1 0
46 24 1 0
47 24 1 0
48 25 1 0
49 25 1 0
50 25 1 0
M CHG 4 9 1 18 1 30 -1 32 -1
M END
> <ligand_id> (1437)
EBS_4YVN_A_604
> <dft_energy> (1437)
-1858015.7338306196
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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29 11 1 0
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31 1 1 0
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33 4 1 0
34 4 1 0
35 6 1 0
36 8 1 0
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38 12 1 0
39 13 1 0
40 15 1 0
41 15 1 0
42 16 1 0
43 17 1 0
44 17 1 0
18 45 1 1
46 27 1 0
47 29 1 0
M END
> <ligand_id> (1438)
ECV_5MWP_A_1101
> <dft_energy> (1438)
-887428.8618752329
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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4.8348 1.0739 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
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23 14 1 0
24 1 1 0
25 1 1 0
26 1 1 0
27 6 1 0
28 7 1 0
29 8 1 0
30 12 1 0
31 15 1 0
32 16 1 0
33 22 1 0
34 23 1 0
M END
> <ligand_id> (1439)
ECZ_4UI6_A_2113
> <dft_energy> (1439)
-738360.7406873908
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
4.3957 1.8478 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2086 2.5129 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0048 1.8394 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
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24 6 1 0
25 6 1 0
26 7 1 0
27 7 1 0
28 14 1 0
29 15 1 0
30 17 1 0
M END
> <ligand_id> (1440)
EDZ_5HQX_A_602
> <dft_energy> (1440)
-749648.4640304083
$$$$
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
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47 21 1 0
48 21 1 0
49 23 1 0
50 23 1 0
51 23 1 0
M END
> <ligand_id> (1441)
EED_2QGT_A_701
> <dft_energy> (1441)
-630874.8578943837
$$$$
RDKit 3D
49 49 0 0 0 0 0 0 0 0999 V2000
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-2.2200 2.0774 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 6 1 0
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14 9 1 0
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15 14 1 0
16 15 2 0
15 17 1 1
18 15 1 0
19 18 1 0
20 1 1 0
21 8 1 0
21 2 1 0
22 8 2 0
1 23 1 6
2 24 1 1
3 25 1 6
26 4 1 0
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28 4 1 0
29 5 1 0
30 6 1 0
31 7 1 0
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33 9 1 0
34 9 1 0
35 10 1 0
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37 10 1 0
38 11 1 0
39 11 1 0
40 12 1 0
41 12 1 0
42 12 1 0
43 19 1 0
44 19 1 0
45 19 1 0
46 20 1 0
47 20 1 0
48 20 1 0
49 21 1 0
M CHG 2 17 -1 20 1
M END
> <ligand_id> (1442)
EEW_6G01_B_503
> <dft_energy> (1442)
-864424.2347009749
$$$$
RDKit 3D
29 31 0 0 0 0 0 0 0 0999 V2000
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-2.9879 -2.6776 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 8 1 0
11 10 2 0
12 11 1 0
13 12 2 0
16 13 1 0
17 16 2 0
17 10 1 0
18 15 2 0
18 13 1 0
18 9 1 0
19 14 2 0
19 12 1 0
19 9 1 0
20 3 1 0
21 6 1 0
22 6 1 0
23 7 1 0
24 7 1 0
8 25 1 6
26 10 1 0
27 11 1 0
28 16 1 0
29 17 1 0
M END
> <ligand_id> (1443)
EF2_4V32_B_151
> <dft_energy> (1443)
-572617.6542899946
$$$$
RDKit 3D
29 31 0 0 0 0 0 0 0 0999 V2000
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1.3147 -1.7436 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 13 1 0
17 16 2 0
17 10 1 0
18 15 2 0
18 13 1 0
18 9 1 0
19 14 2 0
19 12 1 0
19 9 1 0
20 3 1 0
21 6 1 0
22 6 1 0
23 7 1 0
24 7 1 0
8 25 1 1
26 10 1 0
27 11 1 0
28 16 1 0
29 17 1 0
M END
> <ligand_id> (1444)
EF2_5AMH_A_151
> <dft_energy> (1444)
-572617.824732854
$$$$
RDKit 3D
29 31 0 0 0 0 0 0 0 0999 V2000
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1.5562 0.9470 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8091 -0.7089 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3158 1.7419 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3264 -1.8785 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9927 -2.6767 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7914 0.4895 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 2 0
6 4 1 0
7 6 1 0
8 7 1 0
8 2 1 0
9 8 1 0
11 10 2 0
12 11 1 0
13 12 2 0
16 13 1 0
17 16 2 0
17 10 1 0
18 15 2 0
18 13 1 0
18 9 1 0
19 14 2 0
19 12 1 0
19 9 1 0
20 3 1 0
21 6 1 0
22 6 1 0
23 7 1 0
24 7 1 0
8 25 1 6
26 10 1 0
27 11 1 0
28 16 1 0
29 17 1 0
M END
> <ligand_id> (1445)
EF2_5YJ0_Y_501
> <dft_energy> (1445)
-572617.5517895159
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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2.6263 -1.5976 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 -0.8834 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3584 0.0257 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9637 0.7668 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5547 0.8864 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9378 2.5092 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 2 1 0
7 5 2 0
7 2 1 0
10 1 1 0
11 1 1 0
12 8 1 0
12 5 1 0
12 4 2 0
13 3 1 0
13 11 1 0
13 10 1 0
14 8 1 0
14 6 2 0
15 14 1 0
16 15 1 0
17 16 2 0
18 16 1 0
19 17 1 0
20 18 2 0
21 20 1 0
21 19 2 0
21 9 1 0
22 9 1 0
1 23 1 6
24 3 1 0
25 4 1 0
26 7 1 0
27 8 1 0
28 10 1 0
29 10 1 0
30 11 1 0
31 11 1 0
13 32 1 6
33 15 1 0
34 15 1 0
35 17 1 0
36 18 1 0
37 19 1 0
38 20 1 0
39 22 1 0
40 22 1 0
41 22 1 0
M END
> <ligand_id> (1446)
EFQ_3IGG_A_999
> <dft_energy> (1446)
-634885.2138343445
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
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2.4618 0.3134 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 6 2 0
8 7 1 0
8 4 2 0
9 8 1 0
9 5 1 0
9 3 2 0
10 7 1 0
11 10 1 0
12 10 1 0
13 12 3 0
14 2 1 0
15 11 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 1 0
20 15 1 0
21 1 1 0
22 3 1 0
23 4 1 0
24 5 1 0
10 25 1 1
26 11 1 0
27 11 1 0
28 14 1 0
29 15 1 0
30 16 1 0
31 16 1 0
32 17 1 0
33 17 1 0
34 18 1 0
35 18 1 0
36 19 1 0
37 19 1 0
38 20 1 0
39 20 1 0
M END
> <ligand_id> (1447)
EFT_4EFT_A_301
> <dft_energy> (1447)
-540424.480418773
$$$$
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
> <ligand_id> (1448)
EFU_4EFU_A_301
> <dft_energy> (1448)
-780627.8219374698
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
2.4804 1.2854 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1345 1.5322 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9766 -0.9693 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9402 -0.0043 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2427 0.4717 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4036 -0.2334 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8941 0.0495 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0683 0.8472 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1141 -0.4776 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0760 -0.3428 -0.1067 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4476 0.0972 0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6766 -0.7495 -0.1926 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8075 -1.5255 0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0931 0.6628 0.2123 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2023 0.6693 -0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4072 -0.9056 0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2081 2.0620 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7509 2.5129 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2421 -1.9769 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2946 0.6200 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 -0.8485 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9136 0.9003 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7590 1.8642 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7753 0.0620 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2582 -1.5192 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5084 -1.2612 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9223 0.7578 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7963 -1.7120 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1786 -2.2674 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 1.5963 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0584 -1.5162 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
4 3 2 0
4 1 1 0
5 2 1 0
6 4 1 0
8 7 1 0
10 9 1 0
10 7 1 0
11 9 1 0
11 8 1 0
12 5 2 0
12 3 1 0
13 6 1 0
14 10 1 0
14 5 1 0
15 6 2 0
16 11 1 0
17 1 1 0
18 2 1 0
19 3 1 0
20 7 1 0
21 7 1 0
22 8 1 0
23 8 1 0
24 9 1 0
25 9 1 0
10 26 1 6
11 27 1 1
28 13 1 0
29 13 1 0
30 14 1 0
31 16 1 0
M END
> <ligand_id> (1449)
EFW_4YQC_A_301
> <dft_energy> (1449)
-466522.31283940916
$$$$
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
> <ligand_id> (1450)
EGB_2X7D_B_1369
> <dft_energy> (1450)
-802821.2694572002
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
-4.5421 -0.3347 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9196 -0.4844 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5033 -0.6344 -0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7808 0.4873 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 1.5961 -0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3278 0.2188 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1829 -1.0738 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5514 -1.2745 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0602 -2.5295 -0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4109 -0.1734 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7570 -0.4009 0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8911 1.1217 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7970 2.1490 0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5267 1.3160 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2731 -1.1812 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1864 0.5796 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6236 -0.2870 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1503 0.3921 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2731 -1.3912 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 -1.9271 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0231 -2.4611 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1937 0.4598 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3245 2.9883 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1038 2.3097 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 2 0
6 4 1 0
7 6 2 0
8 7 1 0
9 8 1 0
10 8 2 0
11 10 1 0
12 10 1 0
13 12 1 0
14 12 2 0
14 6 1 0
15 1 1 0
16 1 1 0
17 1 1 0
18 2 1 0
19 2 1 0
20 7 1 0
21 9 1 0
22 11 1 0
23 13 1 0
24 14 1 0
M END
> <ligand_id> (1451)
EGR_4JUI_B_501
> <dft_energy> (1451)
-455331.56237140606
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
-2.1255 0.1884 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3223 -0.5839 -1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2114 1.3719 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9935 -1.7752 -0.5339 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5252 -1.8610 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9778 -0.6644 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7538 0.6606 -1.0108 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5353 2.4874 0.3089 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 1.0900 0.6198 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7195 -1.6734 0.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2517 -0.0712 0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7274 1.0558 -0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 -0.4098 1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9053 -0.7808 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4094 -0.4972 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3358 -2.6914 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7344 -2.7657 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0628 -1.9103 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3335 0.8478 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7176 2.9603 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 2.5657 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6248 1.6264 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6879 0.1285 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1047 -1.3253 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0
5 4 1 0
6 5 1 0
6 1 1 0
7 3 1 0
7 2 1 0
8 3 1 0
9 3 2 0
10 4 1 0
11 1 2 0
12 1 1 0
13 6 2 0
14 2 1 0
15 2 1 0
4 16 1 6
17 5 1 0
18 5 1 0
19 7 1 0
20 8 1 0
21 8 1 0
22 9 1 0
23 9 1 0
24 10 1 0
M CHG 2 9 1 12 -1
M END
> <ligand_id> (1452)
EGV_6C3A_A_407
> <dft_energy> (1452)
-439829.13517122617
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
2.1254 -0.1866 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3237 0.5824 -1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2095 -1.3731 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 1.7743 -0.5341 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5231 1.8613 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9769 0.6654 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7533 -0.6615 -1.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5322 -2.4880 0.3086 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3658 -1.0922 0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7211 1.6725 0.6706 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7282 -1.0529 -0.9259 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 0.0724 0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4487 0.4106 1.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9078 0.7796 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 0.4945 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3386 2.6901 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7319 2.7664 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0604 1.9105 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3347 -0.8471 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 -2.9620 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 -2.5663 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6204 -1.6279 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 -0.1307 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1058 1.3253 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0
5 4 1 0
6 5 1 0
6 1 1 0
7 3 1 0
7 2 1 0
8 3 1 0
9 3 2 0
10 4 1 0
11 1 2 0
12 1 1 0
13 6 2 0
14 2 1 0
15 2 1 0
4 16 1 6
17 5 1 0
18 5 1 0
19 7 1 0
20 8 1 0
21 8 1 0
22 9 1 0
23 9 1 0
24 10 1 0
M CHG 2 9 1 12 -1
M END
> <ligand_id> (1453)
EGV_6C9B_B_401
> <dft_energy> (1453)
-439829.2693304967
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
1.2675 -2.2091 0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9191 -2.5153 0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 -1.1736 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 -0.9571 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 -0.2183 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 0.2788 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0087 -0.5749 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9168 1.5537 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6641 -2.5362 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8466 2.4450 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2362 1.7201 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2449 -3.0957 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0710 0.3067 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6965 1.9082 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6305 1.0294 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0985 1.2829 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8970 2.6655 -0.2115 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5616 0.5172 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1145 -1.5516 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7466 2.2446 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 -2.6392 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7876 -3.4825 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2075 -1.7565 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5994 3.2433 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0942 1.9406 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 -4.1566 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0244 0.0221 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5757 2.8735 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6893 1.3064 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2511 1.1460 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8707 -0.2056 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
4 3 2 0
4 1 1 0
5 3 1 0
6 4 1 0
7 5 2 0
9 1 1 0
12 2 2 0
12 1 1 0
13 8 2 0
13 7 1 0
14 8 1 0
15 14 2 0
15 5 1 0
16 10 2 0
16 6 1 0
17 11 2 0
17 10 1 0
18 11 1 0
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M END
> <ligand_id> (1454)
EH8_6G2B_A_401
> <dft_energy> (1454)
-466994.39160126186
$$$$
RDKit 3D
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M END
> <ligand_id> (1455)
EHQ_6G25_A_401
> <dft_energy> (1455)
-500342.082876206
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1456)
EHT_6G2C_A_401
> <dft_energy> (1456)
-525034.8660875416
$$$$
RDKit 3D
39 42 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1457)
EHW_6G2F_A_401
> <dft_energy> (1457)
-683829.6753049459
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1458)
EI1_2QAB_B_1
> <dft_energy> (1458)
-527452.4583000016
$$$$
RDKit 3D
54 56 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1459)
EKT_6G3C_A_901
> <dft_energy> (1459)
-879817.7065426115
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1460)
EMU_1W1S_A_1536
> <dft_energy> (1460)
-463228.7342319348
$$$$
RDKit 3D
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M END
> <ligand_id> (1461)
EMU_3T4K_B_400
> <dft_energy> (1461)
-463220.79219104187
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1462)
EMU_4YXS_A_401
> <dft_energy> (1462)
-463229.6725007032
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1463)
EMZ_6G5Q_B_402
> <dft_energy> (1463)
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$$$$
RDKit 3D
34 35 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1464)
EOK_6G6Y_A_403
> <dft_energy> (1464)
-764276.6414986823
$$$$
RDKit 3D
36 36 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 4 -1 11 1
M END
> <ligand_id> (1465)
EP1_5KF8_A_405
> <dft_energy> (1465)
-730471.497397052
$$$$
RDKit 3D
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M CHG 2 8 1 11 -1
M END
> <ligand_id> (1466)
EPK_4Y2B_A_503
> <dft_energy> (1466)
-824365.113841041
$$$$
RDKit 3D
49 48 0 0 0 0 0 0 0 0999 V2000
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10 9 1 0
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14 6 1 0
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19 12 1 0
20 5 1 0
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26 14 1 0
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27 20 1 0
28 1 1 0
29 1 1 0
30 1 1 0
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32 5 1 0
33 5 1 0
34 7 1 0
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39 10 1 0
40 11 1 0
41 11 1 0
42 15 1 0
43 26 1 0
44 17 1 0
45 23 1 0
46 18 1 0
47 19 1 0
48 19 1 0
49 21 1 0
M END
> <ligand_id> (1467)
EQJ_6C92_A_401
> <dft_energy> (1467)
-1060225.8057912225
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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2.3173 1.4124 -2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9763 1.2095 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8822 -1.4980 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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12 5 1 0
13 4 1 0
14 13 1 0
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15 2 1 0
16 14 1 0
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18 17 1 0
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20 19 2 0
20 15 1 0
21 20 1 0
22 3 1 0
23 3 1 0
4 24 1 6
25 6 1 0
26 7 1 0
27 9 1 0
28 11 1 0
29 12 1 0
30 16 1 0
31 18 1 0
32 19 1 0
33 21 1 0
M END
> <ligand_id> (1468)
ERD_2NNL_F_2331
> <dft_energy> (1468)
-646889.1449454626
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
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18 3 1 0
19 12 1 0
20 14 1 0
21 15 1 0
21 9 1 0
22 16 1 0
23 7 1 0
23 8 1 0
24 6 1 0
25 7 1 0
26 8 1 0
9 27 1 6
28 11 1 0
12 29 1 1
30 13 1 0
14 31 1 1
15 32 1 6
33 16 1 0
34 16 1 0
35 19 1 0
36 20 1 0
37 22 1 0
M END
> <ligand_id> (1469)
ERJ_6C9R_A_401
> <dft_energy> (1469)
-916661.9922599411
$$$$
RDKit 3D
54 58 0 0 0 0 0 0 0 0999 V2000
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13 2 2 0
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15 9 1 0
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17 10 1 0
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21 19 1 0
22 21 1 0
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24 15 1 0
24 8 1 0
24 16 1 0
25 6 2 0
25 4 1 0
26 12 1 0
26 6 1 0
26 3 1 0
27 14 1 0
28 19 1 0
29 21 1 0
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12 40 1 1
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19 47 1 6
48 20 1 0
21 49 1 1
50 22 1 0
51 22 1 0
52 27 1 0
53 28 1 0
54 30 1 0
M END
> <ligand_id> (1470)
ERS_6C9V_B_401
> <dft_energy> (1470)
-882871.2236382425
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
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11 6 1 0
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22 9 1 0
23 10 1 0
24 10 1 0
25 10 1 0
26 12 1 0
27 12 1 0
28 12 1 0
M END
> <ligand_id> (1471)
ERZ_6G92_A_404
> <dft_energy> (1471)
-416101.92108345823
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
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24 8 1 0
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27 11 1 0
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34 14 1 0
15 35 1 1
36 16 1 0
37 16 1 0
38 16 1 0
39 17 1 0
40 18 1 0
M END
> <ligand_id> (1472)
ESE_4PPS_B_601
> <dft_energy> (1472)
-485656.2302847063
$$$$
RDKit 3D
48 51 0 0 0 0 0 0 0 0999 V2000
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3.6039 2.4849 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4426 2.2479 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8597 -2.9867 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 5 1 0
5 10 1 6
11 1 1 0
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13 12 1 0
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15 14 1 0
16 15 1 0
17 16 1 0
17 6 1 0
18 17 1 0
18 3 1 0
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6 28 1 1
29 7 1 0
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31 8 1 0
32 8 1 0
9 33 1 1
34 10 1 0
35 10 1 0
36 10 1 0
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38 15 1 0
39 15 1 0
40 16 1 0
41 16 1 0
17 42 1 6
18 43 1 1
44 19 1 0
45 20 1 0
46 22 1 0
47 22 1 0
48 22 1 0
M END
> <ligand_id> (1473)
ESM_1LHW_A_301
> <dft_energy> (1473)
-606193.3393491014
$$$$
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
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0.9070 1.5750 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9663 -1.9983 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3590 -1.2374 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 -3.3130 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7932 2.5772 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 1.2874 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 4 1 0
7 6 1 0
8 6 2 0
9 8 1 0
9 2 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 12 1 0
16 15 1 0
16 10 1 0
17 5 1 0
18 5 1 0
19 8 1 0
10 20 1 1
12 21 1 1
22 13 1 0
23 13 1 0
24 14 1 0
25 16 1 0
26 16 1 0
M END
> <ligand_id> (1474)
ETV_2NO6_A_302
> <dft_energy> (1474)
-752664.7466515725
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
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3.0574 -0.3006 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1378 1.0819 0.4505 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8325 0.9796 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8973 2.0090 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3950 1.7535 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1504 -1.5512 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5654 0.5342 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4451 -1.1407 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1962 2.9888 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 8 1 0
10 9 1 0
11 10 1 0
12 10 2 0
13 12 1 0
13 8 2 0
14 13 1 0
15 14 2 0
15 6 1 0
16 7 1 0
17 11 1 0
18 11 1 0
19 14 1 0
20 15 1 0
M END
> <ligand_id> (1475)
EUH_6GCQ_D_302
> <dft_energy> (1475)
-949995.6181514969
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
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3.6480 -0.3260 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 -0.8268 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 3 1 0
13 4 1 0
14 6 1 0
15 6 1 0
16 9 1 0
17 9 1 0
18 10 1 0
19 10 1 0
20 11 1 0
21 11 1 0
22 11 1 0
M END
> <ligand_id> (1476)
EV0_3HVG_B_441
> <dft_energy> (1476)
-322063.16567192663
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
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1.6202 2.6618 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4789 1.1468 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5710 0.1100 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 3 2 0
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14 13 1 0
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16 15 1 0
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21 8 1 0
22 10 1 0
23 11 1 0
24 13 1 0
25 15 1 0
26 16 1 0
27 17 1 0
M END
> <ligand_id> (1477)
EVO_5CPH_A_301
> <dft_energy> (1477)
-454790.5741805949
$$$$
RDKit 3D
42 46 0 0 0 0 0 0 0 0999 V2000
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6 30 1 6
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35 12 1 0
36 13 1 0
37 15 1 0
17 38 1 6
39 18 1 0
40 18 1 0
19 41 1 1
42 21 1 0
M CHG 2 5 1 22 -1
M END
> <ligand_id> (1478)
EVS_3GZJ_D_1000
> <dft_energy> (1478)
-578157.8089577437
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
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20 6 1 0
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22 11 1 0
23 13 1 0
24 13 1 0
25 14 1 0
26 15 1 0
27 16 1 0
M END
> <ligand_id> (1479)
EXG_6CCL_A_201
> <dft_energy> (1479)
-418380.4648464283
$$$$
RDKit 3D
43 44 0 0 0 0 0 0 0 0999 V2000
1.2297 1.8003 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 1 0
6 5 1 0
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10 4 1 0
10 3 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 11 1 0
17 15 1 0
17 1 2 0
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18 1 1 0
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5 27 1 6
28 7 1 0
29 7 1 0
30 7 1 0
31 8 1 0
32 8 1 0
33 9 1 0
34 9 1 0
35 9 1 0
36 10 1 0
37 11 1 0
38 12 1 0
39 13 1 0
40 18 1 0
41 19 1 0
42 21 1 0
43 22 1 0
M END
> <ligand_id> (1480)
EXS_6CCN_A_201
> <dft_energy> (1480)
-658990.9839030447
$$$$
RDKit 3D
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10 9 2 0
11 10 1 0
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15 14 1 0
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19 3 1 0
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22 21 1 0
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33 6 1 0
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35 10 1 0
36 11 1 0
37 13 1 0
38 13 1 0
39 14 1 0
40 14 1 0
41 17 1 0
42 17 1 0
18 43 1 6
44 27 1 0
45 29 1 0
M END
> <ligand_id> (1481)
EY8_6GG8_A_1102
> <dft_energy> (1481)
-1135945.226886202
$$$$
RDKit 3D
59 62 0 0 0 0 0 0 0 0999 V2000
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55 19 1 0
56 21 1 0
57 30 1 0
58 30 1 0
59 33 1 0
M END
> <ligand_id> (1482)
EYN_6GGG_A_1102
> <dft_energy> (1482)
-986177.8701726944
$$$$
RDKit 3D
50 53 0 0 0 0 0 0 0 0999 V2000
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46 14 1 0
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22 48 1 1
49 25 1 0
50 26 1 0
M END
> <ligand_id> (1483)
EZ2_6GHK_B_1101
> <dft_energy> (1483)
-800801.6250034216
$$$$
RDKit 3D
61 65 0 0 0 0 0 0 0 0999 V2000
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-0.5602 2.8717 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3522 2.5763 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3681 4.0108 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3230 4.6959 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7882 1.9317 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4575 0.4627 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9510 1.1474 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5498 -0.4764 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3055 -2.8822 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4379 -3.6467 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
10 9 1 0
11 9 1 0
12 11 2 0
12 6 1 0
13 12 1 0
14 13 1 0
15 14 1 0
15 5 1 0
16 15 1 0
16 2 1 0
17 16 1 0
18 17 1 0
19 18 1 0
19 2 1 0
19 20 1 6
21 19 1 0
22 21 2 0
23 22 1 0
24 23 2 0
25 24 1 0
26 25 2 0
27 26 1 0
28 27 2 0
28 23 1 0
29 28 1 0
30 29 1 0
31 29 1 0
32 29 1 0
33 1 1 0
34 1 1 0
35 1 1 0
36 3 1 0
37 3 1 0
38 4 1 0
39 4 1 0
5 40 1 1
41 7 1 0
42 8 1 0
43 10 1 0
44 11 1 0
45 13 1 0
46 13 1 0
47 14 1 0
48 14 1 0
15 49 1 6
16 50 1 6
51 17 1 0
52 17 1 0
53 18 1 0
54 18 1 0
55 20 1 0
56 21 1 0
57 22 1 0
58 24 1 0
59 25 1 0
60 26 1 0
61 27 1 0
M END
> <ligand_id> (1484)
EZT_2P15_B_601
> <dft_energy> (1484)
-939617.2881034497
$$$$
RDKit 3D
50 55 0 0 0 0 0 0 0 0999 V2000
4.6149 -2.6227 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9100 -2.5749 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4701 -1.3622 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 -0.2136 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8247 -1.4563 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1648 3.3495 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 4.3188 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4941 -1.3446 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1567 0.7222 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0392 1.8604 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0254 -2.3856 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2029 3.4446 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3588 5.3749 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9592 4.1250 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6302 2.5356 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2322 0.8758 2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4504 1.4210 3.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2388 -2.4123 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9014 -4.1349 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3164 -3.7016 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7778 -0.4089 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2327 1.3584 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7938 1.0926 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 5 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 6 1 0
12 11 1 0
13 12 2 0
15 14 2 0
16 15 1 0
16 11 2 0
17 13 1 0
19 18 1 0
20 17 2 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 2 0
24 17 1 0
26 25 1 0
27 26 2 0
27 24 1 0
28 14 1 0
28 11 1 0
28 8 1 0
29 25 2 0
29 23 1 0
30 13 1 0
30 9 1 0
31 18 1 0
31 12 1 0
32 18 2 0
33 1 1 0
34 2 1 0
35 3 1 0
36 4 1 0
37 7 1 0
38 10 1 0
39 14 1 0
40 15 1 0
41 16 1 0
42 19 1 0
43 19 1 0
44 19 1 0
45 20 1 0
46 21 1 0
47 22 1 0
48 25 1 0
49 26 1 0
50 27 1 0
M END
> <ligand_id> (1485)
EZW_6GJ4_B_503
> <dft_energy> (1485)
-863357.2955602464
$$$$
RDKit 3D
32 32 0 0 0 0 0 0 0 0999 V2000
0.7850 -1.2662 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5625 -0.1234 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8995 1.0852 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4758 1.1440 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2678 -0.0072 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5878 -1.2187 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6334 0.0517 0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4622 -1.0769 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7552 -1.9950 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3384 1.2435 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6470 2.1820 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 -0.2658 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5964 -1.2212 -0.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7546 0.7573 0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.2911 -2.2045 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3834 -2.8243 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7550 1.7684 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2766 0.9343 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1783 3.0609 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7299 2.4995 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 1.6776 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3393 1.4025 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3687 -0.3603 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6039 1.1129 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 5 1 0
8 7 1 0
9 8 1 0
10 7 1 0
11 10 1 0
12 2 1 0
13 12 2 0
14 12 1 0
15 14 1 0
16 1 1 0
17 3 1 0
18 4 1 0
19 6 1 0
20 8 1 0
21 8 1 0
22 9 1 0
23 9 1 0
24 9 1 0
25 10 1 0
26 10 1 0
27 11 1 0
28 11 1 0
29 11 1 0
30 14 1 0
31 15 1 0
32 15 1 0
M END
> <ligand_id> (1486)
F02_4Y3Q_A_401
> <dft_energy> (1486)
-420005.94158481056
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
-4.6236 -1.0534 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3941 -0.1830 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4210 1.0266 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2286 -0.9070 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9264 -0.4286 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 0.9123 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5417 1.4898 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6683 2.6930 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6195 0.5027 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9541 0.9112 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 -0.0253 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6524 -1.3844 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -1.8069 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3045 -0.8695 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0065 -1.3159 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6321 -1.6895 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 -1.9173 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5463 1.5228 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1626 1.9704 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9954 0.2896 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4500 -2.1130 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 -2.8547 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 2 1 0
5 4 1 0
6 5 1 0
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8 7 2 0
9 7 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 14 1 0
15 5 2 0
16 1 1 0
17 1 1 0
18 1 1 0
19 4 1 0
20 6 1 0
21 10 1 0
22 11 1 0
23 12 1 0
24 13 1 0
M END
> <ligand_id> (1487)
F03_4AJF_A_1777
> <dft_energy> (1487)
-440352.5747817286
$$$$
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
3.6525 0.2778 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 0.0997 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5743 -0.0791 -0.2796 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.1668 -1.3446 -0.2151 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4229 -3.0937 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 1.1671 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4485 -0.5878 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7277 0.3901 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4048 -0.7863 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1814 0.9885 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2231 2.7736 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6520 2.2850 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4188 -0.0533 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8105 -1.8997 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 -3.3608 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 -3.6757 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9170 -3.3322 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 2 0
6 4 1 0
7 6 2 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 6 1 0
12 11 1 0
13 12 2 0
13 3 1 0
14 12 1 0
15 1 1 0
16 1 1 0
17 1 1 0
18 2 1 0
19 2 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 14 1 0
25 14 1 0
26 14 1 0
M END
> <ligand_id> (1488)
F04_4AJD_A_1773
> <dft_energy> (1488)
-383757.4035803028
$$$$
RDKit 3D
45 46 0 0 0 0 0 0 0 0999 V2000
-2.4153 -3.3605 -0.4909 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2739 -1.5962 1.1575 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.4762 0.0386 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 1.0251 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 0.5609 -1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7556 0.8362 -1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4215 0.8277 1.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1741 1.3906 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1111 1.6031 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0358 0.3808 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3643 2.0454 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 1.2457 -2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0455 -0.4678 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4159 -0.0045 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2486 1.7137 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1363 1.6428 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 0.4221 2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8979 1.5799 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8981 2.5615 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1609 3.4030 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8972 3.4997 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0402 2.3288 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9488 1.3223 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 2 1 0
7 6 1 0
8 7 1 0
9 8 2 0
10 8 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
14 12 1 0
15 10 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 19 1 0
22 21 2 0
22 16 1 0
23 4 1 0
24 4 1 0
25 5 1 0
26 5 1 0
27 5 1 0
28 6 1 0
29 6 1 0
30 7 1 0
31 11 1 0
32 11 1 0
33 12 1 0
34 13 1 0
35 13 1 0
36 14 1 0
37 14 1 0
38 15 1 0
39 15 1 0
40 17 1 0
41 18 1 0
42 20 1 0
43 20 1 0
44 21 1 0
45 22 1 0
M END
> <ligand_id> (1489)
F0T_6GJP_A_201
> <dft_energy> (1489)
-636415.7628691895
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
5.6939 -0.8139 0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6508 1.3905 0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.5937 1.2559 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1179 -1.9777 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7063 -2.2539 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6001 0.2712 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 0.3832 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1789 2.4709 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9781 -0.9588 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0464 1.1273 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3873 0.5991 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3480 0.8642 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7684 -2.8336 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0624 -1.8242 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 -2.6267 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2152 -3.0121 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 3.1393 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6993 3.9564 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8432 -3.0661 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8829 -1.9012 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9524 -1.4692 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
5 3 2 0
7 1 1 0
8 7 1 0
9 6 1 0
10 9 1 0
10 2 2 0
10 1 1 0
12 11 2 0
13 9 2 0
13 8 1 0
14 11 1 0
14 4 2 0
15 14 1 0
15 6 2 0
16 4 1 0
17 16 1 0
17 3 1 0
18 17 2 0
19 18 1 0
20 5 1 0
20 19 2 0
21 18 1 0
22 15 1 0
22 13 1 0
23 16 2 0
23 12 1 0
24 1 1 0
25 3 1 0
26 4 1 0
27 5 1 0
28 6 1 0
29 7 1 0
30 7 1 0
31 8 1 0
32 8 1 0
33 11 1 0
34 12 1 0
35 19 1 0
36 20 1 0
37 22 1 0
M END
> <ligand_id> (1490)
F10_3FXW_A_1
> <dft_energy> (1490)
-649104.3489688591
$$$$
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
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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
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1.4115 -1.3918 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2155 -4.1032 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5221 1.4737 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (1491)
F14_6CHO_B_201
> <dft_energy> (1491)
-824053.0773824842
$$$$
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
3.5138 -0.2981 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3168 0.5280 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1168 1.1801 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6911 -0.9532 0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0588 0.9907 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 0.1511 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4844 -0.4693 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0541 1.7929 -0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 1.4874 -0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8180 0.2641 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4591 -1.0678 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3135 -1.6052 -0.9018 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6684 -1.0609 0.1118 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2262 0.1698 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9683 1.2115 0.6875 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1201 0.6685 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9683 1.8318 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3248 -0.7142 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4753 0.0313 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6538 -1.0956 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2670 -2.6123 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5475 -1.1400 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7093 -2.7683 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9673 1.1079 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5823 2.1168 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 1 1 0
5 3 2 0
6 5 1 0
7 6 2 0
7 1 1 0
8 5 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 11 1 0
14 13 1 0
15 14 2 0
15 10 1 0
16 15 1 0
17 2 1 0
18 3 1 0
19 4 1 0
20 6 1 0
21 7 1 0
22 12 1 0
23 12 1 0
24 13 1 0
25 16 1 0
26 16 1 0
M END
> <ligand_id> (1492)
F18_3TNW_C_299
> <dft_energy> (1492)
-472634.0753147109
$$$$
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
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2.0219 -3.6850 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9654 -0.4439 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7518 0.6001 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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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
> <ligand_id> (1493)
F1D_6CHN_B_201
> <dft_energy> (1493)
-965514.723842429
$$$$
RDKit 3D
42 43 0 0 0 0 0 0 0 0999 V2000
2.4951 -0.1535 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8157 0.1399 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3064 1.2382 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2558 -1.9765 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1878 0.2001 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3588 -0.7879 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 0.8285 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7229 1.6844 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8083 2.9549 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7329 -2.2847 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0741 -2.2859 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1020 -0.9331 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 2.8239 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7239 3.3956 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
9 8 2 0
9 1 1 0
10 4 2 0
11 10 1 0
11 7 1 0
11 6 1 0
11 5 1 0
12 10 1 0
13 12 1 0
14 13 1 0
15 14 1 0
15 8 1 0
16 1 1 0
17 16 1 0
18 8 1 0
18 3 2 0
19 18 1 0
20 19 1 0
20 15 2 0
21 2 1 0
22 3 1 0
23 5 1 0
24 5 1 0
25 5 1 0
26 6 1 0
27 6 1 0
28 6 1 0
29 7 1 0
30 7 1 0
31 7 1 0
32 9 1 0
33 12 1 0
34 13 1 0
35 13 1 0
36 14 1 0
37 14 1 0
38 17 1 0
39 17 1 0
40 17 1 0
41 19 1 0
42 20 1 0
M END
> <ligand_id> (1494)
F1V_6CHM_A_201
> <dft_energy> (1494)
-554427.2894027139
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
2.9634 2.4427 0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3132 1.5624 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7174 0.1550 1.0276 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3574 0.1748 1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7065 -0.3604 -0.4270 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8515 -1.0391 -0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4267 -1.2155 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -1.1649 -1.6060 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7389 -2.5352 -0.2786 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5789 -0.7403 0.7620 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.8646 -0.7652 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3166 -1.4633 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0071 2.3967 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9952 1.9377 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4032 1.4864 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2798 -0.5500 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5859 0.4798 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9202 -1.8838 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3475 -1.6174 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8753 2.3630 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7858 -1.6786 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2259 -1.9292 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 7 1 0
10 4 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 12 1 0
15 14 1 0
16 15 2 0
17 15 1 0
18 17 2 0
18 11 1 0
19 17 1 0
20 19 3 0
21 1 1 0
22 2 1 0
23 2 1 0
3 24 1 1
5 25 1 6
26 6 1 0
10 27 1 1
28 14 1 0
29 18 1 0
30 20 1 0
M END
> <ligand_id> (1495)
F2U_4OQL_A_404
> <dft_energy> (1495)
-697294.0839602759
$$$$
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
> <ligand_id> (1496)
F33_4BUW_A_2167
> <dft_energy> (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
> <ligand_id> (1497)
F37_4BUY_B_2164
> <dft_energy> (1497)
-715316.1407204235
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
-3.8038 0.3346 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 0.6002 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 -1.6210 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 -1.5716 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3973 -0.3201 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0567 -0.1146 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 -1.1376 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2992 -0.9109 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9364 1.3602 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5730 1.1394 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2302 1.7114 -0.2546 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1211 -0.5562 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1525 0.7598 -0.1396 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8703 0.5061 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8984 -2.5507 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3909 -2.4537 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5540 -2.1075 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9724 -1.7095 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3266 2.3342 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8833 1.9273 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7786 2.5585 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 1.5951 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0
5 4 1 0
6 5 1 0
7 6 2 0
8 7 1 0
8 1 2 0
9 1 1 0
10 9 2 0
10 6 1 0
11 2 1 0
12 3 1 0
12 2 2 0
13 5 2 0
13 2 1 0
14 1 1 0
15 3 1 0
16 4 1 0
17 7 1 0
18 8 1 0
19 9 1 0
20 10 1 0
21 11 1 0
22 11 1 0
M END
> <ligand_id> (1498)
F3E_6GLS_B_201
> <dft_energy> (1498)
-345850.99849025905
$$$$
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
> <ligand_id> (1499)
F3W_6GL9_A_1201
> <dft_energy> (1499)
-730223.6242226784
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
1.7108 2.7918 -0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3262 1.6459 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 1.3643 -0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0204 -0.0450 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5676 -1.2710 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9361 -1.4550 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7775 -0.4216 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2421 0.7935 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8725 0.9854 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1735 -0.9502 0.0706 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5341 -0.8083 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 0.4516 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3320 -1.9557 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7029 -1.8436 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 -0.5941 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5499 0.5456 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 2.1628 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3505 -2.4058 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8478 -0.5639 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8942 1.5962 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4774 1.9325 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8431 -2.9145 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3136 -2.7321 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3937 -0.5242 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9961 1.5262 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 5 1 0
11 4 2 0
12 11 1 0
13 12 2 0
13 2 1 0
14 12 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 13 1 0
18 3 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 14 1 0
25 15 1 0
26 16 1 0
27 17 1 0
M END
> <ligand_id> (1500)
F40_4BU3_A_2165
> <dft_energy> (1500)
-454813.790485332
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
1.1318 -0.5052 1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8236 -2.5218 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5732 -0.9860 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 0.1778 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0063 -0.9091 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6982 -1.8165 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9813 2.4918 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1247 1.4968 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1280 2.3532 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 1.1527 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 0.0426 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6650 0.0687 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3874 -1.8706 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5480 1.0795 0.7928 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7952 -0.6141 -0.9531 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0510 0.0726 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4960 -3.5468 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1991 -1.8178 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7445 0.2651 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2696 -2.2844 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3920 3.5026 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5387 2.3423 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8783 1.6453 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5880 1.6815 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3044 2.2893 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7630 3.2415 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7325 0.0402 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 -2.3742 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0
5 3 2 0
6 2 1 0
6 1 2 0
8 7 1 0
9 7 1 0
10 9 1 0
10 4 2 0
11 3 1 0
12 8 1 0
12 1 1 0
13 2 2 0
14 11 2 0
14 10 1 0
15 13 1 0
15 12 2 0
16 1 1 0
17 2 1 0
18 3 1 0
19 4 1 0
20 5 1 0
21 6 1 0
22 7 1 0
23 7 1 0
24 8 1 0
25 8 1 0
26 9 1 0
27 9 1 0
28 11 1 0
29 13 1 0
M END
> <ligand_id> (1501)
F44_6CIW_A_201
> <dft_energy> (1501)
-385131.05444797553
$$$$
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
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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
> <ligand_id> (1502)
F47_4AP7_A_2345
> <dft_energy> (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
> <ligand_id> (1503)
F4B_6GLA_B_1201
> <dft_energy> (1503)
-728821.7970297015
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
2.5808 1.1350 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7541 -0.9668 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8140 -0.4076 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3097 -0.2955 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5221 -1.3976 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1452 -1.2965 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 -0.0826 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3112 1.0229 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6876 0.9131 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9123 0.8513 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0226 -0.4850 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8693 0.0233 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4815 0.7967 0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0913 2.0305 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4188 -1.9247 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1394 -1.2066 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1380 -0.6786 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 -2.3436 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 -2.1566 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 1.9645 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2945 1.7709 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 1.5190 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9314 -1.0218 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1985 1.1053 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 4 1 0
10 1 2 0
11 10 1 0
11 2 2 0
12 7 1 0
12 2 1 0
12 1 1 0
13 3 1 0
14 1 1 0
15 2 1 0
16 3 1 0
17 3 1 0
18 5 1 0
19 6 1 0
20 8 1 0
21 9 1 0
22 10 1 0
23 11 1 0
24 13 1 0
M END
> <ligand_id> (1504)
F4K_6GMR_V_301
> <dft_energy> (1504)
-348981.1112693084
$$$$
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
> <ligand_id> (1505)
F5V_6CKR_A_201
> <dft_energy> (1505)
-1039217.9065036357
$$$$
RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
0.5152 0.3868 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9054 1.6851 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2334 2.0580 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2099 1.1343 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 -0.1483 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 -0.5395 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9007 0.0567 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5272 -1.0989 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9334 -1.0207 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3696 0.1887 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0721 1.2689 0.3700 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1824 -1.9544 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0548 -2.8289 -0.3847 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1430 2.4034 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5074 3.0668 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2530 1.4124 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5979 -0.8644 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0034 -1.9703 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5891 -1.8334 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3767 0.5213 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2242 -2.0005 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9680 -2.3230 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 -2.7783 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 1 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
11 7 1 0
12 6 1 0
13 12 1 0
14 2 1 0
15 3 1 0
16 4 1 0
17 5 1 0
18 8 1 0
19 9 1 0
20 10 1 0
21 12 1 0
22 12 1 0
23 13 1 0
M END
> <ligand_id> (1506)
F69_3P10_A_170
> <dft_energy> (1506)
-564136.927961613
$$$$
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
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-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
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-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
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-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
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-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
> <ligand_id> (1507)
F6E_6GOM_A_204
> <dft_energy> (1507)
-840835.6441124594
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
-7.2931 0.4610 1.9923 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.1350 1.5415 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6655 -2.8396 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1324 -2.8654 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4171 -0.7762 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2155 1.3528 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5531 2.4196 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 3 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 7 2 0
9 8 1 0
10 7 1 0
11 10 2 0
12 11 1 0
12 9 2 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 15 1 0
20 19 2 0
21 20 1 0
22 21 2 0
23 21 1 0
23 13 2 0
24 3 1 0
25 3 1 0
26 8 1 0
27 9 1 0
28 10 1 0
29 11 1 0
30 16 1 0
31 17 1 0
32 18 1 0
33 19 1 0
34 23 1 0
M END
> <ligand_id> (1508)
F70_4L33_A_1204
> <dft_energy> (1508)
-658204.8859623007
$$$$
RDKit 3D
53 54 0 0 0 0 0 0 0 0999 V2000
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3.2252 -1.4429 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8066 -1.0830 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3215 -1.3032 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4190 -1.8803 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4617 -0.2029 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3829 1.5240 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8456 0.6113 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4670 2.3516 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4312 1.1881 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8555 1.3191 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
5 3 1 0
6 3 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
11 10 1 0
11 1 1 0
12 10 1 0
13 12 1 0
14 4 1 0
14 2 1 0
15 14 2 0
16 4 1 0
17 16 2 0
18 16 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 18 1 0
24 21 1 0
25 24 1 0
26 24 1 0
27 24 1 0
1 28 1 6
29 2 1 0
3 30 1 1
31 4 1 0
32 5 1 0
6 33 1 6
34 7 1 0
8 35 1 1
36 9 1 0
10 37 1 6
38 12 1 0
39 12 1 0
40 13 1 0
41 19 1 0
42 20 1 0
43 22 1 0
44 23 1 0
45 25 1 0
46 25 1 0
47 25 1 0
48 26 1 0
49 26 1 0
50 26 1 0
51 27 1 0
52 27 1 0
53 27 1 0
M END
> <ligand_id> (1509)
F85_3ZCR_A_998
> <dft_energy> (1509)
-839985.2269763795
$$$$
RDKit 3D
53 55 0 0 0 0 0 0 0 0999 V2000
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2.3880 -0.9912 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1231 0.6204 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1097 1.3170 -1.1786 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6876 -1.3772 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3314 -3.5415 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9545 2.5917 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3301 0.9291 -2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6222 -3.0135 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9818 4.4323 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2665 4.8471 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8759 3.7360 3.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 1.3829 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 1 0
7 6 1 0
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10 9 1 0
11 10 1 0
12 5 1 0
14 13 2 0
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17 16 1 0
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18 13 1 0
19 3 2 0
20 19 1 0
20 1 2 0
21 2 2 0
21 1 1 0
22 6 1 0
22 4 1 0
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23 3 1 0
24 4 2 0
25 11 1 0
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27 20 1 0
27 13 1 0
28 17 1 0
29 15 1 0
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5 31 1 6
32 6 1 0
33 6 1 0
34 8 1 0
35 9 1 0
36 9 1 0
37 10 1 0
38 10 1 0
39 11 1 0
40 12 1 0
41 12 1 0
42 12 1 0
43 14 1 0
44 18 1 0
45 21 1 0
46 25 1 0
47 25 1 0
48 25 1 0
49 26 1 0
50 26 1 0
51 26 1 0
52 27 1 0
53 30 1 0
M END
> <ligand_id> (1510)
F87_6CNX_A_401
> <dft_energy> (1510)
-902945.8262104884
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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1.7204 -1.0799 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1019 0.2599 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8849 1.0897 -2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9756 2.1242 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9119 0.3198 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
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7 6 1 0
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9 8 1 0
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11 10 1 0
12 11 1 0
13 9 2 0
13 1 1 0
14 12 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 12 1 0
19 3 1 0
20 3 1 0
21 4 1 0
22 4 1 0
23 7 1 0
24 8 1 0
25 10 1 0
26 11 1 0
27 11 1 0
28 13 1 0
29 14 1 0
30 15 1 0
31 17 1 0
32 18 1 0
M END
> <ligand_id> (1511)
F91_4Y45_A_405
> <dft_energy> (1511)
-503515.11375850113
$$$$
RDKit 3D
34 35 0 0 0 0 0 0 0 0999 V2000
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0.4728 2.6553 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0775 3.0375 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3452 0.1566 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 2 1 0
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12 10 1 0
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14 12 1 0
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17 16 1 0
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18 11 2 0
19 18 1 0
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21 1 1 0
22 4 1 0
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10 24 1 1
25 11 1 0
12 26 1 1
27 13 1 0
14 28 1 6
29 15 1 0
16 30 1 6
31 17 1 0
32 19 1 0
33 19 1 0
34 20 1 0
M END
> <ligand_id> (1512)
F9W_6GTA_A_606
> <dft_energy> (1512)
-677903.4918649654
$$$$
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
-3.1006 0.0005 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4131 1.2041 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7568 0.0082 1.5461 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1795 0.0008 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4583 2.1191 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 -2.1199 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9561 -2.1368 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 0.8399 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2496 -0.8232 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 4 1 0
8 7 2 0
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10 7 1 0
11 1 1 0
12 2 1 0
13 3 1 0
14 5 1 0
15 6 1 0
16 10 1 0
17 10 1 0
M END
> <ligand_id> (1513)
FB2_4JSZ_A_302
> <dft_energy> (1513)
-524970.5146579581
$$$$
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
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1.4183 3.6193 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5053 -2.9159 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
5 2 1 0
6 5 2 0
7 6 1 0
8 7 1 0
9 7 2 0
10 9 1 0
11 10 2 0
11 5 1 0
12 11 1 0
13 12 2 0
14 12 1 0
15 14 2 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 20 1 0
21 16 1 0
22 15 1 0
23 22 2 0
23 13 1 0
24 23 1 0
25 24 1 0
26 25 1 0
27 26 1 0
28 27 1 0
29 28 1 0
29 24 1 0
30 6 1 0
31 8 1 0
32 8 1 0
33 10 1 0
34 13 1 0
35 14 1 0
36 17 1 0
37 17 1 0
38 18 1 0
39 18 1 0
40 20 1 0
41 20 1 0
42 21 1 0
43 21 1 0
44 25 1 0
45 25 1 0
46 26 1 0
47 26 1 0
48 28 1 0
49 28 1 0
50 29 1 0
51 29 1 0
M END
> <ligand_id> (1514)
FB7_5M7G_B_501
> <dft_energy> (1514)
-917423.8167205935
$$$$
RDKit 3D
47 49 0 0 0 0 0 0 0 0999 V2000
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-2.5397 -2.8094 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 2 0
6 4 1 0
9 8 1 0
9 5 2 0
10 5 1 0
10 2 2 0
13 7 1 0
13 6 2 0
14 12 1 0
14 1 2 0
15 8 1 0
15 7 1 0
17 16 1 0
17 12 2 0
18 10 1 0
18 11 1 0
19 18 2 0
20 18 2 0
21 8 2 0
21 2 1 0
22 7 2 0
22 3 1 0
23 17 1 0
23 1 1 0
24 23 1 0
25 24 1 0
26 24 1 0
27 2 1 0
28 4 1 0
29 5 1 0
30 6 1 0
31 9 1 0
32 11 1 0
33 11 1 0
34 11 1 0
35 14 1 0
36 15 1 0
37 16 1 0
38 16 1 0
39 16 1 0
40 21 1 0
41 24 1 0
42 25 1 0
43 25 1 0
44 25 1 0
45 26 1 0
46 26 1 0
47 26 1 0
M END
> <ligand_id> (1515)
FB8_6GUH_A_301
> <dft_energy> (1515)
-954951.8023654177
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
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2.3808 1.8070 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 32 1 1
33 11 1 0
34 11 1 0
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40 24 1 0
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42 24 1 0
43 25 1 0
44 25 1 0
45 25 1 0
46 26 1 0
47 26 1 0
48 26 1 0
M END
> <ligand_id> (1516)
FBY_6CSW_D_401
> <dft_energy> (1516)
-830444.1899570894
$$$$
RDKit 3D
53 55 0 0 0 0 0 0 0 0999 V2000
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50 26 1 0
51 26 1 0
52 27 1 0
53 30 1 0
M END
> <ligand_id> (1517)
FCS_6CNX_C_401
> <dft_energy> (1517)
-902946.2196587807
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
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-3.8410 2.2826 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3352 0.8402 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2245 -4.2047 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 -3.9969 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6532 -1.9837 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 2.1953 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 0.7972 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
6 5 2 0
8 7 2 0
9 8 1 0
9 4 1 0
10 9 2 0
11 10 1 0
12 11 2 0
12 7 1 0
13 11 1 0
14 1 1 0
14 13 2 0
15 6 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 5 1 0
19 7 1 0
20 18 1 0
21 13 1 0
21 3 2 0
22 4 1 0
23 22 1 0
24 4 2 0
27 26 2 0
27 25 2 0
27 23 1 0
27 5 1 0
28 1 1 0
29 2 1 0
30 3 1 0
31 6 1 0
32 8 1 0
33 10 1 0
34 12 1 0
35 14 1 0
36 15 1 0
37 16 1 0
38 17 1 0
39 22 1 0
40 23 1 0
M END
> <ligand_id> (1518)
FCV_6CT2_A_801
> <dft_energy> (1518)
-1055759.2277392894
$$$$
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
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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
> <ligand_id> (1519)
FCW_5ALD_A_1551
> <dft_energy> (1519)
-423075.9404073161
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
1.1117 -1.6703 -0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6908 -0.8030 0.5191 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8386 -0.8639 0.5705 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3041 -2.1893 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4178 -0.0722 -0.6101 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8211 -0.1964 -0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0649 1.4125 -0.4423 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8012 1.9708 0.6223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4007 1.5783 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 0.6065 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6696 0.7815 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3969 0.0137 -0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 -1.5483 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0958 -1.1709 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -0.4169 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7367 -2.6673 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 -0.4557 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0238 -1.0877 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3177 1.9435 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 1.6204 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7923 2.5748 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9764 0.3974 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9441 1.8402 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2598 0.3958 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 2 0
10 2 1 0
11 10 1 0
12 11 1 0
13 1 1 0
2 14 1 1
3 15 1 1
16 4 1 0
5 17 1 6
18 6 1 0
7 19 1 6
20 8 1 0
21 9 1 0
22 11 1 0
23 11 1 0
24 12 1 0
M END
> <ligand_id> (1520)
FDK_6GVD_A_606
> <dft_energy> (1520)
-408190.53131799836
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
-4.8677 -1.7133 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5345 -1.0512 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4557 0.2309 0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4320 -1.8444 -0.1725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1013 -1.3972 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2018 -2.2009 -0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0234 0.0376 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2138 0.7565 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9426 2.4578 0.1781 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2364 2.1974 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1250 0.8863 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5202 0.4377 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9507 -0.5964 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2699 -1.0061 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1539 -0.3704 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4449 -0.7665 -0.0193 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7566 0.6647 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4349 1.0664 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9700 -2.4244 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6427 -0.9580 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9838 -2.2520 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5427 -2.8454 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4180 3.0442 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2520 -1.0807 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6164 -1.8082 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4736 1.1372 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1022 1.8641 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 7 2 0
8 3 1 0
9 8 1 0
10 9 1 0
11 10 2 0
11 7 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 15 1 0
18 17 2 0
18 12 1 0
19 1 1 0
20 1 1 0
21 1 1 0
22 4 1 0
23 10 1 0
24 13 1 0
25 14 1 0
26 17 1 0
27 18 1 0
M END
> <ligand_id> (1521)
FFN_6GXG_B_201
> <dft_energy> (1521)
-743101.8229303842
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
2.5973 0.4460 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 1.3813 0.2246 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2666 0.8416 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2507 -0.1026 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1404 0.3908 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0358 -0.6068 -0.2904 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4075 -0.2351 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0052 0.1005 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5511 -1.4621 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 -1.8566 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8862 -0.9207 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 1.5592 -0.3023 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5360 1.0801 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 2.3216 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 1.8892 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9022 -1.1015 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4896 0.6271 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0638 0.3182 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8820 -0.7373 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5070 0.9722 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2417 -2.1894 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1174 -2.9080 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9151 -1.2401 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 2 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 4 2 0
10 9 1 0
11 10 2 0
11 1 1 0
12 5 2 0
13 2 1 0
14 2 1 0
15 3 1 0
16 7 1 0
17 7 1 0
18 8 1 0
19 8 1 0
20 8 1 0
21 9 1 0
22 10 1 0
23 11 1 0
M END
> <ligand_id> (1522)
FG7_3QIH_A_100
> <dft_energy> (1522)
-348383.82059166103
$$$$
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
> <ligand_id> (1523)
FGT_6GKO_A_502
> <dft_energy> (1523)
-672837.5827048745
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
-1.8876 -1.4804 -0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 -0.7429 -0.5980 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4753 -1.4836 -0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3112 -1.8512 1.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 -0.5874 -0.1726 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8680 -0.1729 -1.4845 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5332 0.6497 0.7153 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2157 1.3100 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8097 0.7050 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1007 1.4313 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1994 0.9093 0.2714 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 1.5402 0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7597 -0.7605 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6258 -2.3806 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6114 -2.1416 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 -1.1351 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5469 0.3143 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 2.3551 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3699 1.2974 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9824 2.5030 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0523 1.0713 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7239 1.7439 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 8 2 0
9 2 1 0
10 9 1 0
11 10 1 0
12 7 1 0
13 1 1 0
2 14 1 6
3 15 1 6
16 4 1 0
5 17 1 1
7 18 1 1
19 8 1 0
20 10 1 0
21 10 1 0
22 11 1 0
23 12 1 0
M END
> <ligand_id> (1524)
FH2_6GX8_A_604
> <dft_energy> (1524)
-423265.5204589503
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
-2.7366 0.7247 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 1.4406 0.4489 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6376 0.9957 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9069 -0.0979 0.4382 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5100 0.3739 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7174 1.6123 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 2.0914 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1892 3.2895 -1.1480 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1028 1.3785 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9002 0.1397 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6129 -0.3751 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5065 -1.6287 1.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2816 -2.2829 0.8542 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2439 -2.7318 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4348 -3.1564 -1.0708 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7625 -2.7160 -1.2969 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9171 -1.4151 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6940 -0.1330 -0.7725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3699 1.3618 2.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3011 2.1517 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1179 2.2021 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0930 1.7891 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7311 -0.4515 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2929 -3.1871 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5254 -3.4629 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2496 -3.1172 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8395 -1.9593 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8601 -1.1800 2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6202 -0.9070 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 1 0
9 7 2 0
10 9 1 0
11 10 2 0
11 5 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 14 2 0
17 13 1 0
17 4 1 0
4 18 1 6
18 1 1 0
19 3 2 0
20 1 2 0
21 2 1 0
22 6 1 0
23 9 1 0
24 10 1 0
13 25 1 1
26 15 1 0
27 15 1 0
28 17 1 0
29 17 1 0
30 18 1 0
M END
> <ligand_id> (1525)
FID_2PD9_A_600
> <dft_energy> (1525)
-645758.3553583538
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
2.7324 0.7385 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6272 1.4552 -0.4483 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6311 1.0056 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9066 -0.0928 -0.4386 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5126 0.3715 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
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13 25 1 6
26 15 1 0
27 15 1 0
28 17 1 0
29 17 1 0
30 18 1 0
M END
> <ligand_id> (1526)
FID_2PDY_A_600
> <dft_energy> (1526)
-645758.2587896038
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
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24 10 1 0
13 25 1 1
26 15 1 0
27 15 1 0
28 17 1 0
29 17 1 0
30 18 1 0
M END
> <ligand_id> (1527)
FID_3H4G_A_2401
> <dft_energy> (1527)
-645757.8018997589
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
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13 25 1 1
26 15 1 0
27 15 1 0
28 17 1 0
29 17 1 0
30 18 1 0
M END
> <ligand_id> (1528)
FID_4GAB_A_402
> <dft_energy> (1528)
-645758.6191832577
$$$$
RDKit 3D
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25 12 1 0
26 15 1 0
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28 19 1 0
29 19 1 0
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M END
> <ligand_id> (1529)
FIS_1X98_A_1320
> <dft_energy> (1529)
-645757.5883115705
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
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30 17 1 0
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M END
> <ligand_id> (1530)
FJ3_4LWF_A_301
> <dft_energy> (1530)
-502874.930188635
$$$$
RDKit 3D
61 63 0 0 0 0 0 0 0 0999 V2000
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58 24 1 0
59 25 1 0
60 25 1 0
61 25 1 0
M END
> <ligand_id> (1531)
FJA_3SMO_A_232
> <dft_energy> (1531)
-705043.1399767636
$$$$
RDKit 3D
60 65 0 0 0 0 0 0 0 0999 V2000
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3.1129 -3.7603 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2992 -1.0087 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2315 2.4615 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 0.1772 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1989 -2.0182 2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9901 -3.5191 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5499 -2.7768 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
5 3 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 11 1 0
12 8 2 0
13 12 1 0
14 11 1 0
14 2 2 0
15 10 1 0
15 6 1 0
16 14 1 0
16 1 2 0
17 1 1 0
18 17 2 0
18 2 1 0
19 13 1 0
19 3 2 0
20 4 2 0
20 3 1 0
21 13 2 0
21 4 1 0
22 21 1 0
23 20 1 0
24 17 1 0
25 24 1 0
26 7 1 0
26 6 1 0
27 6 2 0
28 26 1 0
28 7 1 0
30 29 2 0
31 30 1 0
31 5 2 0
32 29 1 0
33 32 2 0
33 5 1 0
34 33 1 0
35 34 2 0
36 35 1 0
37 36 2 0
37 32 1 0
38 1 1 0
39 2 1 0
40 4 1 0
41 7 1 0
42 7 1 0
43 15 1 0
44 16 1 0
45 18 1 0
46 19 1 0
47 22 1 0
48 23 1 0
49 25 1 0
50 25 1 0
51 25 1 0
52 26 1 0
53 28 1 0
54 28 1 0
55 29 1 0
56 31 1 0
57 34 1 0
58 35 1 0
59 36 1 0
60 37 1 0
M END
> <ligand_id> (1532)
FJS_5CF0_A_301
> <dft_energy> (1532)
-1041937.5050583894
$$$$
RDKit 3D
43 43 0 0 0 0 0 0 0 0999 V2000
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2.3356 2.0420 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
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8 7 1 0
9 7 1 0
10 9 1 0
11 9 1 0
11 4 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
17 16 1 0
18 17 1 0
19 16 1 0
19 15 1 0
20 1 1 0
21 2 1 0
22 2 1 0
3 23 1 6
5 24 1 1
25 6 1 0
7 26 1 6
27 8 1 0
9 28 1 6
29 10 1 0
11 30 1 1
31 13 1 0
32 13 1 0
33 14 1 0
34 14 1 0
35 15 1 0
36 15 1 0
37 16 1 0
38 16 1 0
39 17 1 0
40 17 1 0
41 18 1 0
42 18 1 0
43 18 1 0
M END
> <ligand_id> (1533)
FK9_4AVH_A_201
> <dft_energy> (1533)
-829522.2244082994
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
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3.9476 -2.0762 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0824 2.0157 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 2 1 0
8 1 1 0
11 9 2 0
12 9 1 0
12 1 1 0
13 9 1 0
14 13 1 0
14 10 1 0
15 14 2 0
16 15 1 0
16 12 2 0
17 16 1 0
17 2 1 0
18 17 1 0
18 1 2 0
19 8 1 0
20 5 1 0
20 3 2 0
20 2 1 0
21 5 2 0
21 4 1 0
22 6 1 0
23 6 1 0
24 6 1 0
25 4 2 0
25 3 1 0
2 26 1 6
27 3 1 0
28 5 1 0
29 7 1 0
30 7 1 0
31 7 1 0
32 8 1 0
33 8 1 0
34 10 1 0
35 10 1 0
36 10 1 0
37 13 1 0
38 19 1 0
39 21 1 0
40 25 1 0
M END
> <ligand_id> (1534)
FKG_6CYD_B_1003
> <dft_energy> (1534)
-808634.082459813
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
2.0434 2.7722 -1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2959 1.1924 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
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6 5 1 0
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8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 9 1 0
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14 12 1 0
15 14 1 0
16 15 2 0
17 15 1 0
17 10 2 0
18 17 1 0
19 18 1 0
20 18 1 0
21 20 2 0
22 20 2 0
23 20 1 0
24 23 2 0
25 24 1 0
26 25 2 0
27 26 1 0
28 27 2 0
28 23 1 0
29 1 1 0
30 1 1 0
31 1 1 0
32 3 1 0
33 4 1 0
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35 6 1 0
36 8 1 0
37 8 1 0
38 11 1 0
39 11 1 0
40 14 1 0
41 19 1 0
42 19 1 0
43 19 1 0
44 24 1 0
45 25 1 0
46 26 1 0
47 27 1 0
48 28 1 0
M END
> <ligand_id> (1535)
FKH_5FU0_C_1294
> <dft_energy> (1535)
-1038623.5745925596
$$$$
RDKit 3D
59 63 0 0 0 0 0 0 0 0999 V2000
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6.5011 -1.9930 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0
4 3 1 0
5 4 2 0
5 2 1 0
7 4 1 0
13 12 1 0
15 11 2 0
16 12 1 0
16 11 1 0
17 12 1 0
17 13 1 0
18 11 1 0
18 9 1 0
18 8 2 0
19 9 2 0
20 19 1 0
20 10 1 0
21 20 2 0
21 8 1 0
22 21 1 0
22 7 2 0
22 6 1 0
23 6 2 0
24 6 1 0
24 5 1 0
25 24 1 0
26 2 2 0
26 1 1 0
27 26 1 0
28 27 1 0
28 14 1 0
29 28 1 0
30 29 1 0
31 30 1 0
32 31 1 0
32 14 1 0
33 3 1 0
34 7 1 0
35 8 1 0
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38 10 1 0
39 10 1 0
40 12 1 0
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42 13 1 0
43 14 1 0
44 14 1 0
45 16 1 0
46 17 1 0
47 17 1 0
48 19 1 0
49 25 1 0
50 25 1 0
51 25 1 0
52 27 1 0
53 28 1 0
54 29 1 0
55 29 1 0
56 30 1 0
57 30 1 0
58 32 1 0
59 32 1 0
M END
> <ligand_id> (1536)
FKL_3FKL_A_361
> <dft_energy> (1536)
-898141.7246257152
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
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3.3349 2.4443 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8937 -3.3014 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 2 1 0
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13 12 1 0
13 1 1 0
14 12 1 0
14 10 1 0
15 10 2 0
16 10 1 0
17 16 1 0
17 13 2 0
18 17 1 0
18 2 1 0
19 18 1 0
19 1 2 0
20 9 1 0
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23 5 1 0
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23 2 1 0
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24 4 1 0
25 6 1 0
26 6 1 0
27 6 1 0
28 4 2 0
28 3 1 0
2 29 1 1
30 3 1 0
31 5 1 0
32 7 1 0
33 7 1 0
34 7 1 0
35 8 1 0
36 8 1 0
37 14 1 0
38 16 1 0
39 24 1 0
40 28 1 0
M END
> <ligand_id> (1537)
FKV_6CYB_A_1008
> <dft_energy> (1537)
-995605.6844590886
$$$$
RDKit 3D
60 63 0 0 0 0 0 0 0 0999 V2000
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1.2368 2.4012 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3685 1.8139 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
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44 8 1 0
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53 23 1 0
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55 24 1 0
56 24 1 0
57 27 1 0
58 28 1 0
59 36 1 0
60 36 1 0
M END
> <ligand_id> (1538)
FKY_6CZ4_A_9001
> <dft_energy> (1538)
-1194651.2617309785
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
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6.1313 3.5159 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 10 1 0
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13 12 1 0
13 5 1 0
14 6 1 0
14 5 2 0
15 5 1 0
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16 2 1 0
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18 17 2 0
18 7 1 0
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22 19 1 0
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24 23 1 0
25 20 1 0
25 24 2 0
26 3 1 0
27 4 1 0
28 6 1 0
29 8 1 0
30 16 1 0
31 21 1 0
32 21 1 0
33 21 1 0
34 22 1 0
35 23 1 0
36 24 1 0
37 25 1 0
M END
> <ligand_id> (1539)
FL4_3FL4_A_361
> <dft_energy> (1539)
-745398.3266409208
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
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23 12 1 0
24 14 1 0
25 15 1 0
26 16 1 0
27 17 1 0
M END
> <ligand_id> (1540)
FLN_4HKI_A_1204
> <dft_energy> (1540)
-457189.72103115753
$$$$
RDKit 3D
49 51 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1541)
FLW_3FLW_A_361
> <dft_energy> (1541)
-914072.9094680715
$$$$
RDKit 3D
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M END
> <ligand_id> (1542)
FMC_1NC3_B_234
> <dft_energy> (1542)
-605037.4977011265
$$$$
RDKit 3D
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M END
> <ligand_id> (1543)
FMC_1SD1_A_1330
> <dft_energy> (1543)
-605037.1285071452
$$$$
RDKit 3D
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M END
> <ligand_id> (1544)
FMC_3BL6_A_229
> <dft_energy> (1544)
-605036.9517714954
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1545)
FMC_3NM5_B_502
> <dft_energy> (1545)
-605037.0793975316
$$$$
RDKit 3D
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M END
> <ligand_id> (1546)
FMC_3UT6_A_300
> <dft_energy> (1546)
-605036.9892725488
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1547)
FMJ_3FMJ_A_361
> <dft_energy> (1547)
-524294.0927158248
$$$$
RDKit 3D
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1.1848 -0.1117 3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0978 1.2846 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0055 -0.5978 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 -3.0975 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1715 0.5412 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4614 1.7669 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8113 2.6654 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7668 -2.7704 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1720 -2.2683 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2970 -0.9845 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5200 1.3424 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4463 -0.4212 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0526 0.4214 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3713 2.1328 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
7 6 1 0
10 9 1 0
11 10 2 0
12 1 1 0
13 4 1 0
13 12 2 0
14 11 1 0
14 5 2 0
15 14 1 0
16 8 1 0
16 6 1 0
17 4 2 0
17 2 1 0
18 17 1 0
19 1 1 0
20 12 1 0
20 10 1 0
21 9 2 0
22 15 1 0
22 9 1 0
22 3 1 0
23 15 2 0
23 8 1 0
24 8 2 0
24 5 1 0
25 6 1 0
26 7 1 0
27 26 1 0
28 27 2 0
29 28 1 0
30 29 2 0
30 26 1 0
31 2 1 0
32 3 1 0
33 3 1 0
34 3 1 0
35 4 1 0
36 5 1 0
6 37 1 1
38 7 1 0
39 7 1 0
40 11 1 0
41 13 1 0
42 16 1 0
43 25 1 0
44 25 1 0
45 25 1 0
46 28 1 0
M END
> <ligand_id> (1548)
FMK_3FMK_A_361
> <dft_energy> (1548)
-931664.6428780522
$$$$
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
-4.8819 0.3508 0.2327 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5516 0.1641 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9864 -0.9969 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7912 1.1338 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4263 0.9454 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 -0.2007 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5427 -0.4342 -0.2108 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5822 0.4439 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4691 1.9038 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2835 -1.6369 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7347 -0.3108 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1450 0.1843 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4739 0.8130 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 -1.7394 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1466 -2.0697 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2679 2.0162 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8349 1.6793 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3859 2.2460 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3506 2.4541 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 2.1278 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8636 -2.5296 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 0.9518 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8291 -0.6521 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3384 0.1810 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 2 1 0
6 5 2 0
7 6 1 0
7 4 2 0
8 7 1 0
9 8 1 0
10 9 1 0
11 8 1 0
12 11 2 0
13 12 1 0
13 9 2 0
14 13 1 0
15 14 1 0
16 3 1 0
17 4 1 0
18 5 1 0
19 6 1 0
20 10 1 0
21 10 1 0
22 10 1 0
23 12 1 0
24 14 1 0
25 14 1 0
26 15 1 0
M END
> <ligand_id> (1549)
FMQ_3VQE_A_1006
> <dft_energy> (1549)
-446049.5095559738
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
4.3948 0.9814 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7530 0.6258 0.3776 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0501 1.1716 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8110 0.0016 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0911 0.3776 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8642 -0.7721 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5165 -0.5876 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 0.2665 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7192 -0.6360 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3111 -0.2559 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4921 -2.0193 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1383 -1.6160 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2247 -2.4921 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2348 1.2136 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0195 -0.1249 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8790 1.6396 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 2.1022 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1226 1.6014 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 1.5203 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7294 1.9401 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8627 -0.1502 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1779 -1.5232 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 -1.1727 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3349 -2.6934 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8465 -2.0084 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0495 -3.5506 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2345 1.5943 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8465 -0.8206 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0589 2.3431 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3263 3.1573 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0
4 1 1 0
5 3 1 0
5 2 1 0
6 4 2 0
7 6 1 0
7 5 2 0
9 8 1 0
10 8 2 0
10 2 1 0
11 9 2 0
12 10 1 0
13 12 2 0
13 11 1 0
15 14 2 0
15 9 1 0
16 8 1 0
17 16 2 0
17 14 1 0
18 1 1 0
19 2 1 0
20 3 1 0
21 4 1 0
22 6 1 0
23 7 1 0
24 11 1 0
25 12 1 0
26 13 1 0
27 14 1 0
28 15 1 0
29 16 1 0
30 17 1 0
M END
> <ligand_id> (1550)
FNA_3S0B_A_120
> <dft_energy> (1550)
-422167.4522998702
$$$$
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
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-1.0513 -1.9114 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
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-0.5754 0.5188 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (1551)
FO5_3TP0_A_217
> <dft_energy> (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
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-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
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-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
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-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
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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
> <ligand_id> (1552)
FOY_6CZV_A_201
> <dft_energy> (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
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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
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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
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0.1510 -2.0476 3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6100 2.5705 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
> <ligand_id> (1553)
FP0_3FP0_A_520
> <dft_energy> (1553)
-652012.340475534
$$$$
RDKit 3D
24 26 0 0 0 0 0 0 0 0999 V2000
0.2346 -0.7665 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 -2.0370 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6706 1.5028 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2968 0.1859 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2307 1.6212 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2548 2.3280 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5122 2.1988 -0.2196 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.5504 -0.4187 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4420 -2.1353 0.1780 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 -2.9407 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5938 2.0621 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4906 1.5916 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0682 1.0906 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 -1.4352 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6474 -1.9350 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 3.2039 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
6 5 1 0
6 4 2 0
7 4 1 0
8 6 1 0
9 8 2 0
10 9 1 0
10 7 2 0
10 1 1 0
11 1 1 0
12 11 1 0
13 12 2 0
14 12 1 0
14 3 1 0
15 3 2 0
16 15 1 0
16 11 2 0
17 16 1 0
17 2 1 0
18 2 1 0
19 3 1 0
20 4 1 0
21 7 1 0
22 8 1 0
23 9 1 0
24 14 1 0
M END
> <ligand_id> (1554)
FQD_6D20_A_801
> <dft_energy> (1554)
-718409.7427906666
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
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17 16 1 0
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37 15 1 0
38 18 1 0
39 21 1 0
40 22 1 0
41 23 1 0
42 24 1 0
43 25 1 0
M END
> <ligand_id> (1555)
FQW_4CMK_A_1270
> <dft_energy> (1555)
-670193.6381739659
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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17 15 1 0
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39 21 1 0
40 22 1 0
41 22 1 0
42 23 1 0
43 23 1 0
44 26 1 0
45 27 1 0
M END
> <ligand_id> (1556)
FS9_3WF7_A_402
> <dft_energy> (1556)
-878792.3097769751
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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28 18 1 0
29 19 1 0
30 20 1 0
31 21 1 0
M END
> <ligand_id> (1557)
FSE_4RLT_A_201
> <dft_energy> (1557)
-646137.7880883983
$$$$
RDKit 3D
34 35 0 0 0 0 0 0 0 0999 V2000
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34 18 1 0
M END
> <ligand_id> (1558)
FSU_4ZZX_B_1584
> <dft_energy> (1558)
-527617.9676085935
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 1 1 16 -1
M END
> <ligand_id> (1559)
FT6_2NW9_A_307
> <dft_energy> (1559)
-493296.1405422282
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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16 15 1 0
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23 10 1 0
24 10 1 0
12 25 1 1
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27 14 1 0
15 28 1 6
29 16 1 0
18 30 1 1
31 19 1 0
32 19 1 0
33 20 1 0
M END
> <ligand_id> (1560)
FTU_6G37_A_801
> <dft_energy> (1560)
-657291.7569602518
$$$$
RDKit 3D
38 39 0 0 0 0 0 0 0 0999 V2000
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3.3512 1.0121 0.2378 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.9146 1.5130 0.4594 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4216 1.9476 -0.7609 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2186 2.7130 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 1.9245 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9583 1.2324 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1570 0.5045 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2156 -0.8810 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4321 -1.5144 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5401 -0.7494 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4935 0.5647 0.3197 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3390 1.1740 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 -2.9889 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6031 -2.0880 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7864 -1.0773 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5481 -0.3817 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8181 -1.6254 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0797 -2.5473 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9335 0.0251 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0804 -0.6574 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 1.7880 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2904 0.3652 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 2.3277 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1663 3.2158 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2972 3.4688 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3310 -1.4459 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5149 -2.5841 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5110 -1.2016 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3416 2.2482 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
11 9 1 0
11 4 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 3 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
22 1 1 0
23 2 1 0
24 2 1 0
3 25 1 6
5 26 1 1
27 6 1 0
7 28 1 6
29 8 1 0
9 30 1 6
31 10 1 0
11 32 1 1
33 13 1 0
34 13 1 0
35 17 1 0
36 18 1 0
37 19 1 0
38 21 1 0
M END
> <ligand_id> (1561)
FVQ_4AV4_A_201
> <dft_energy> (1561)
-659164.6842717439
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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2.3950 -0.6899 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3890 -1.1645 0.7430 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1321 0.7099 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0893 1.6124 0.2141 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9690 1.1131 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3046 0.7094 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2296 1.1019 -0.2053 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6510 2.2235 0.5076 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3822 -0.1415 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6737 -0.3563 1.6235 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3584 -0.9349 0.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3968 -2.4755 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7750 2.1538 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7716 -0.0943 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1458 1.5862 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2024 1.3749 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 -1.7729 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9519 1.8783 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3551 2.7039 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 7 1 0
9 7 2 0
9 1 1 0
10 1 1 0
11 10 1 0
12 11 1 0
13 11 1 0
14 13 2 0
15 13 1 0
16 4 1 0
17 9 1 0
18 10 1 0
19 10 1 0
11 20 1 6
21 15 1 0
22 12 1 0
23 12 1 0
M END
> <ligand_id> (1562)
FWD_4U23_A_401
> <dft_energy> (1562)
-525335.506370901
$$$$
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
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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
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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
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-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
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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
> <ligand_id> (1563)
FWG_6D4Q_A_402
> <dft_energy> (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
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1.1808 -1.9874 2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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-0.8127 -0.9515 3.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (1564)
FWM_6D4V_A_402
> <dft_energy> (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
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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
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1.0246 2.7012 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5225 0.6997 3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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3.1595 -1.7233 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-4.8841 -0.8485 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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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
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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
> <ligand_id> (1565)
FXW_6HCC_A_301
> <dft_energy> (1565)
-1362491.0673908023
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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12 11 1 0
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32 8 1 0
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35 11 1 0
36 14 1 0
37 15 1 0
38 20 1 0
39 21 1 0
40 21 1 0
41 23 1 0
M END
> <ligand_id> (1566)
FYB_6HCU_A_601
> <dft_energy> (1566)
-824269.5275942603
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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41 23 1 0
M END
> <ligand_id> (1567)
FYB_6HCW_B_602
> <dft_energy> (1567)
-824268.6685502665
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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39 21 1 0
40 21 1 0
41 23 1 0
M END
> <ligand_id> (1568)
FYB_6O3F_A_701
> <dft_energy> (1568)
-824268.5121656972
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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41 23 1 0
M END
> <ligand_id> (1569)
FYE_6HCV_A_601
> <dft_energy> (1569)
-699632.454462629
$$$$
RDKit 3D
14 14 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1570)
FYU_5C3S_A_403
> <dft_energy> (1570)
-331650.80702841305
$$$$
RDKit 3D
61 63 0 0 0 0 0 0 0 0999 V2000
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3.6961 2.1038 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1455 2.0126 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4576 0.4122 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 1.6733 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 1 1 0
6 5 1 0
7 6 1 0
8 7 2 0
9 7 1 0
10 9 1 0
11 9 2 0
12 11 1 0
13 12 2 0
13 8 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 1 0
20 18 2 0
21 16 1 0
22 21 1 0
23 21 2 0
24 23 1 0
25 24 2 0
25 17 1 0
26 25 1 0
27 26 1 0
28 27 1 0
28 2 1 0
29 3 1 0
30 1 1 0
31 4 1 0
32 27 1 0
32 4 1 0
33 32 1 0
1 34 1 1
2 35 1 6
36 3 1 0
37 3 1 0
4 38 1 6
39 5 1 0
40 5 1 0
41 5 1 0
42 8 1 0
43 10 1 0
44 11 1 0
45 12 1 0
46 14 1 0
47 14 1 0
48 15 1 0
49 15 1 0
50 19 1 0
51 19 1 0
52 19 1 0
53 22 1 0
54 23 1 0
55 24 1 0
27 56 1 6
57 29 1 0
58 30 1 0
59 31 1 0
32 60 1 1
61 33 1 0
M END
> <ligand_id> (1571)
FZ5_6HDP_A_501
> <dft_energy> (1571)
-1033290.039847101
$$$$
RDKit 3D
41 45 0 0 0 0 0 0 0 0999 V2000
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5 4 1 0
6 5 1 0
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8 7 1 0
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10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 11 1 0
17 16 1 0
17 9 1 0
18 8 1 0
19 18 1 0
19 5 1 0
20 4 1 0
21 20 2 0
22 21 1 0
23 22 1 0
24 23 2 0
24 20 1 0
24 1 1 0
25 2 1 0
26 6 1 0
27 6 1 0
28 7 1 0
29 7 1 0
30 8 1 0
31 12 1 0
32 13 1 0
33 14 1 0
34 15 1 0
35 17 1 0
36 18 1 0
37 18 1 0
38 19 1 0
39 19 1 0
40 21 1 0
41 22 1 0
M END
> <ligand_id> (1572)
FZ8_3WF5_A_402
> <dft_energy> (1572)
-653895.4558695067
$$$$
RDKit 3D
40 44 0 0 0 0 0 0 0 0999 V2000
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10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 10 1 0
15 14 2 0
16 15 1 0
17 16 1 0
17 9 2 0
18 8 2 0
19 18 1 0
19 5 1 0
20 4 1 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 1 0
24 1 1 0
24 20 2 0
25 2 1 0
26 6 1 0
27 6 1 0
28 7 1 0
29 7 1 0
30 11 1 0
31 12 1 0
32 13 1 0
33 14 1 0
34 16 1 0
35 17 1 0
36 18 1 0
37 19 1 0
38 19 1 0
39 21 1 0
40 23 1 0
M END
> <ligand_id> (1573)
FZ9_3WF6_A_402
> <dft_energy> (1573)
-643053.9457152718
$$$$
RDKit 3D
59 63 0 0 0 0 0 0 0 0999 V2000
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52 27 1 0
53 28 1 0
54 29 1 0
55 31 1 0
56 35 1 0
57 36 1 0
58 37 1 0
59 39 1 0
M END
> <ligand_id> (1574)
FZW_6HEY_A_1000
> <dft_energy> (1574)
-1153606.738929105
$$$$
RDKit 3D
56 60 0 0 0 0 0 0 0 0999 V2000
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50 25 1 0
51 26 1 0
52 27 1 0
53 33 1 0
54 34 1 0
55 35 1 0
56 37 1 0
M END
> <ligand_id> (1575)
G0K_6HEV_A_1000
> <dft_energy> (1575)
-1094910.0854896097
$$$$
RDKit 3D
59 63 0 0 0 0 0 0 0 0999 V2000
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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
> <ligand_id> (1576)
G0N_6HEU_A_1000
> <dft_energy> (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
> <ligand_id> (1577)
G11_3IPH_A_361
> <dft_energy> (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
> <ligand_id> (1578)
G17_4I5H_A_401
> <dft_energy> (1578)
-1002957.3440896079
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
-1.0473 1.4665 -0.1992 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6577 0.0903 -0.5080 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8541 -0.9919 0.2081 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6060 -0.8760 -0.2511 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1205 0.5475 0.0102 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5476 0.7390 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 1.6972 1.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 -2.2912 -0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4198 -1.7977 0.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2854 1.5020 -0.6337 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4963 0.1052 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9717 0.0467 -0.1019 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5598 2.2416 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6582 -0.0809 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9183 -0.8161 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6338 -1.0753 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1233 0.7183 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7843 1.8054 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5937 0.3768 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8337 2.5764 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2404 -2.3464 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 -2.6470 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 -0.8016 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 1 1 0
8 3 1 0
9 4 1 0
10 5 1 0
10 1 1 0
11 6 1 0
12 2 1 0
1 13 1 6
2 14 1 6
3 15 1 1
4 16 1 6
5 17 1 1
18 6 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 11 1 0
M END
> <ligand_id> (1579)
G2F_4MOF_A_802
> <dft_energy> (1579)
-446585.86651405354
$$$$
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
> <ligand_id> (1580)
G39_2YA8_A_1777
> <dft_energy> (1580)
-601761.812103474
$$$$
RDKit 3D
44 44 0 0 0 0 0 0 0 0999 V2000
-3.1591 1.9210 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0160 1.0522 0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2092 3.1338 -0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <ligand_id> (1581)
G39_3CL0_A_800
> <dft_energy> (1581)
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$$$$
RDKit 3D
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M CHG 2 3 -1 20 1
M END
> <ligand_id> (1582)
G39_3TI6_A_801
> <dft_energy> (1582)
-601759.2404049971
$$$$
RDKit 3D
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M CHG 2 3 -1 20 1
M END
> <ligand_id> (1583)
G39_4B7J_A_1470
> <dft_energy> (1583)
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$$$$
RDKit 3D
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M CHG 2 3 -1 20 1
M END
> <ligand_id> (1584)
G39_4B7R_D_801
> <dft_energy> (1584)
-601759.1176075841
$$$$
RDKit 3D
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M CHG 2 3 -1 20 1
M END
> <ligand_id> (1585)
G39_4CPY_B_1470
> <dft_energy> (1585)
-601756.2941601434
$$$$
RDKit 3D
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M END
> <ligand_id> (1586)
G39_4GZT_A_501
> <dft_energy> (1586)
-601756.9184670093
$$$$
RDKit 3D
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M CHG 2 3 -1 20 1
M END
> <ligand_id> (1587)
G39_4HZZ_A_509
> <dft_energy> (1587)
-601759.1116660858
$$$$
RDKit 3D
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M CHG 2 3 -1 20 1
M END
> <ligand_id> (1588)
G39_4K1K_B_510
> <dft_energy> (1588)
-601759.1838495611
$$$$
RDKit 3D
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M CHG 2 3 -1 20 1
M END
> <ligand_id> (1589)
G39_4MWQ_A_513
> <dft_energy> (1589)
-601759.5725751752
$$$$
RDKit 3D
44 44 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 3 -1 20 1
M END
> <ligand_id> (1590)
G39_4MWW_A_513
> <dft_energy> (1590)
-601761.8630234498
$$$$
RDKit 3D
44 44 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1591)
G39_4QN7_B_508
> <dft_energy> (1591)
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$$$$
RDKit 3D
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M END
> <ligand_id> (1592)
G39_4WA4_A_501
> <dft_energy> (1592)
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$$$$
RDKit 3D
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M END
> <ligand_id> (1593)
G39_4X49_A_801
> <dft_energy> (1593)
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$$$$
RDKit 3D
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M CHG 2 3 -1 20 1
M END
> <ligand_id> (1594)
G39_4YW5_B_801
> <dft_energy> (1594)
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$$$$
RDKit 3D
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M END
> <ligand_id> (1595)
G39_5NZ4_B_503
> <dft_energy> (1595)
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$$$$
RDKit 3D
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-2.1747 1.0577 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2765 2.9404 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1482 1.5537 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8406 2.2915 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 -0.7289 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6400 -0.1677 3.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5509 -1.7941 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 1 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 9 1 0
12 7 1 0
13 12 1 0
13 4 2 0
14 12 1 0
15 14 1 0
16 15 1 0
17 15 1 0
18 17 1 0
19 16 1 0
20 6 1 0
21 5 1 0
22 5 1 0
6 23 1 1
7 24 1 1
25 8 1 0
26 11 1 0
27 11 1 0
28 11 1 0
12 29 1 6
30 13 1 0
31 15 1 0
32 16 1 0
33 16 1 0
34 17 1 0
35 17 1 0
36 18 1 0
37 18 1 0
38 18 1 0
39 19 1 0
40 19 1 0
41 19 1 0
42 20 1 0
43 20 1 0
44 20 1 0
M CHG 2 3 -1 20 1
M END
> <ligand_id> (1596)
G39_5NZF_B_503
> <dft_energy> (1596)
-601760.9730398515
$$$$
RDKit 3D
44 44 0 0 0 0 0 0 0 0999 V2000
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2.9078 -2.8739 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1479 1.5521 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8398 2.2920 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2769 2.9377 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 -1.7952 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2460 -0.7302 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 -0.1692 3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 1 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 9 1 0
12 7 1 0
13 12 1 0
13 4 2 0
14 12 1 0
15 14 1 0
16 15 1 0
17 15 1 0
18 17 1 0
19 16 1 0
20 6 1 0
21 5 1 0
22 5 1 0
6 23 1 1
7 24 1 1
25 8 1 0
26 11 1 0
27 11 1 0
28 11 1 0
12 29 1 6
30 13 1 0
31 15 1 0
32 16 1 0
33 16 1 0
34 17 1 0
35 17 1 0
36 18 1 0
37 18 1 0
38 18 1 0
39 19 1 0
40 19 1 0
41 19 1 0
42 20 1 0
43 20 1 0
44 20 1 0
M CHG 2 3 -1 20 1
M END
> <ligand_id> (1597)
G39_6EKS_A_908
> <dft_energy> (1597)
-601760.7116072242
$$$$
RDKit 3D
44 44 0 0 0 0 0 0 0 0999 V2000
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-1.3770 0.2758 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4265 -0.7924 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8054 -2.1108 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5323 -3.5037 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4687 -2.1039 -2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 2.2314 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5710 2.5018 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7435 3.6686 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 1 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 9 1 0
12 7 1 0
13 12 1 0
13 4 2 0
14 12 1 0
15 14 1 0
16 15 1 0
17 15 1 0
18 17 1 0
19 16 1 0
20 6 1 0
21 5 1 0
22 5 1 0
6 23 1 1
7 24 1 6
25 8 1 0
26 11 1 0
27 11 1 0
28 11 1 0
12 29 1 1
30 13 1 0
31 15 1 0
32 16 1 0
33 16 1 0
34 17 1 0
35 17 1 0
36 18 1 0
37 18 1 0
38 18 1 0
39 19 1 0
40 19 1 0
41 19 1 0
42 20 1 0
43 20 1 0
44 20 1 0
M CHG 2 3 -1 20 1
M END
> <ligand_id> (1598)
G39_6HG5_A_511
> <dft_energy> (1598)
-601760.0465562111
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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1.1288 -2.1209 0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1399 3.0050 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 1.4535 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6721 1.7409 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1240 0.1720 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8255 -0.7630 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
10 1 1 0
11 9 1 0
12 11 1 0
1 13 1 6
14 2 1 0
3 15 1 1
16 4 1 0
5 17 1 6
7 18 1 1
19 8 1 0
9 20 1 6
21 11 1 0
22 11 1 0
23 12 1 0
M END
> <ligand_id> (1599)
G3F_3PL8_A_903
> <dft_energy> (1599)
-446591.3050748461
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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-2.8037 -1.5642 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6991 0.4731 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1118 1.3895 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 3.0038 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2994 1.4555 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 1.7434 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1236 0.1752 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8256 -0.7616 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
10 1 1 0
11 9 1 0
12 11 1 0
1 13 1 6
14 2 1 0
3 15 1 1
16 4 1 0
5 17 1 6
7 18 1 1
19 8 1 0
9 20 1 6
21 11 1 0
22 11 1 0
23 12 1 0
M END
> <ligand_id> (1600)
G3F_4MIG_C_802
> <dft_energy> (1600)
-446588.44272728567
$$$$
RDKit 3D
46 50 0 0 0 0 0 0 0 0999 V2000
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6.9478 2.2994 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.2621 3.1612 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9352 2.5930 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5599 1.5727 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8497 2.6871 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9130 0.2399 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6084 -1.5082 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 -2.7829 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 1.4376 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9626 -4.8704 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1542 -4.1874 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9622 -0.5783 -2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0503 0.9540 -2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 -0.7761 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1000 1.1471 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0252 1.8134 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8138 3.8537 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2795 2.7010 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 5 1 0
9 8 2 0
10 9 1 0
10 7 2 0
11 9 1 0
12 11 2 0
13 12 1 0
14 13 1 0
15 13 1 0
15 10 1 0
16 15 2 0
17 16 1 0
17 14 2 0
18 17 1 0
19 12 1 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 1 0
24 23 1 0
25 24 1 0
26 25 1 0
26 22 2 0
27 26 1 0
28 27 2 0
28 20 1 0
29 1 1 0
30 2 1 0
31 2 1 0
32 3 1 0
33 3 1 0
34 4 1 0
35 6 1 0
36 7 1 0
37 8 1 0
38 18 1 0
39 18 1 0
40 19 1 0
41 19 1 0
42 21 1 0
43 24 1 0
44 24 1 0
45 27 1 0
46 28 1 0
M END
> <ligand_id> (1601)
G3R_4CWS_A_1224
> <dft_energy> (1601)
-809455.3339842749
$$$$
RDKit 3D
49 52 0 0 0 0 0 0 0 0999 V2000
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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
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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
> <ligand_id> (1602)
G3Z_5MMP_A_301
> <dft_energy> (1602)
-787552.5141891846
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
-0.6582 -1.1557 0.5422 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5609 0.0962 0.4321 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7672 1.3256 -0.0512 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0017 0.9823 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7448 -0.3656 -1.2803 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1771 -0.2642 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3173 -2.0261 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 0.3015 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4983 2.1157 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7127 1.7825 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7229 0.9507 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8748 -0.7205 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7583 0.3675 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 -1.2654 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0346 -0.6892 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 -0.6980 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2668 1.7582 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 1.0519 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 1 1 0
8 2 1 0
9 3 1 0
10 5 1 0
10 1 1 0
11 6 1 0
1 12 1 1
2 13 1 1
3 14 1 6
15 4 1 0
16 4 1 0
5 17 1 6
18 6 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 11 1 0
M END
> <ligand_id> (1603)
G4D_1OFC_X_1979
> <dft_energy> (1603)
-384273.2292034616
$$$$
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
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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
> <ligand_id> (1604)
G54_6DB3_A_4000
> <dft_energy> (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
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-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
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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
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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
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-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
> <ligand_id> (1605)
G5A_3HY0_A_442
> <dft_energy> (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
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-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
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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
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0.8799 -4.0827 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
> <ligand_id> (1606)
G5T_6HI1_A_1101
> <dft_energy> (1606)
-528213.2918342961
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
0.2715 -3.1708 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5323 -0.4257 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5297 0.6302 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 1.4483 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3873 -2.3606 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6831 -0.4320 -0.2452 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0117 -0.4333 0.1232 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9791 -2.5953 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2375 1.9323 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 -0.9744 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8674 2.2272 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0228 0.3719 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4972 -1.3629 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5896 0.4699 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 1.5435 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1157 1.8683 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3652 -2.8020 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7278 -1.3876 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4596 -0.8090 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7702 3.3016 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5606 2.0002 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6754 1.4477 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3446 -2.0410 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 2.9963 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6291 1.2100 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 2 0
6 3 1 0
6 2 1 0
8 1 1 0
10 3 1 0
11 7 2 0
11 5 1 0
13 10 1 0
13 4 1 0
14 12 2 0
15 12 1 0
15 9 2 0
17 11 1 6
17 6 1 0
17 4 1 0
17 2 1 0
18 16 1 0
18 14 1 0
19 18 2 0
19 9 1 0
20 9 1 0
20 8 2 0
20 7 1 0
21 1 1 0
22 2 1 0
23 2 1 0
24 3 1 0
25 3 1 0
26 4 1 0
27 4 1 0
28 5 1 0
6 29 1 6
30 8 1 0
31 12 1 0
32 13 1 0
33 13 1 0
34 14 1 0
35 15 1 0
36 16 1 0
37 19 1 0
M END
> <ligand_id> (1607)
G62_6HI2_A_1101
> <dft_energy> (1607)
-542054.7286652966
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
0.2052 3.3731 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7506 -0.4332 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8673 -1.2886 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3490 3.2182 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7820 -0.6758 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8435 -1.9744 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7325 -0.9812 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6490 0.2475 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 4 1 0
10 8 1 0
11 10 1 0
11 1 2 0
12 1 1 0
13 12 2 0
14 13 1 0
14 10 2 0
15 13 1 0
15 2 1 0
16 2 1 0
17 16 1 0
18 17 1 0
19 18 1 0
19 15 1 0
20 1 1 0
21 2 1 0
22 2 1 0
23 3 1 0
24 5 1 0
25 6 1 0
26 7 1 0
27 9 1 0
28 11 1 0
29 12 1 0
30 15 1 0
31 16 1 0
32 16 1 0
33 18 1 0
34 18 1 0
35 19 1 0
36 19 1 0
M END
> <ligand_id> (1608)
G68_6HI9_A_1101
> <dft_energy> (1608)
-518144.92859384324
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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0.1483 -3.5143 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 -3.2605 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
4 2 1 0
5 1 1 0
6 5 1 0
7 5 2 0
8 7 1 0
9 8 2 0
9 6 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 10 1 0
14 13 2 0
15 14 1 0
16 14 1 0
16 12 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 1 0
21 20 2 0
22 4 1 0
22 20 1 0
23 19 2 0
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26 25 1 0
27 1 1 0
28 1 1 0
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31 2 1 0
32 3 1 0
33 3 1 0
34 4 1 0
35 11 1 0
36 12 1 0
37 13 1 0
38 15 1 0
39 15 1 0
40 15 1 0
41 18 1 0
42 22 1 0
43 23 1 0
44 24 1 0
45 26 1 0
46 26 1 0
47 26 1 0
M END
> <ligand_id> (1609)
G6A_3E92_A_361
> <dft_energy> (1609)
-708057.1779033666
$$$$
RDKit 3D
55 57 0 0 0 0 0 0 0 0999 V2000
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13 42 1 6
43 14 1 0
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48 20 1 0
49 20 1 0
50 20 1 0
51 21 1 0
52 24 1 0
53 25 1 0
54 30 1 0
55 31 1 0
M CHG 2 10 1 29 -1
M END
> <ligand_id> (1610)
G6Y_6DE4_B_202
> <dft_energy> (1610)
-862552.0702482618
$$$$
RDKit 3D
52 55 0 0 0 0 0 0 0 0999 V2000
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28 10 1 0
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45 19 1 0
46 20 1 0
47 23 1 0
48 25 1 0
49 25 1 0
50 25 1 0
51 30 1 0
52 31 1 0
M END
> <ligand_id> (1611)
G73_4I2P_A_601
> <dft_energy> (1611)
-846225.909056011
$$$$
RDKit 3D
49 52 0 0 0 0 0 0 0 0999 V2000
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3.1266 -1.8382 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9010 -1.7244 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3942 -1.6940 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6248 6.1490 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
4 3 1 0
5 4 1 0
8 7 1 0
9 7 2 0
10 3 1 0
11 10 2 0
13 12 1 0
14 1 1 0
15 5 1 0
16 6 1 0
17 16 2 0
18 17 1 0
19 16 1 0
20 19 2 0
21 20 1 0
21 18 2 0
22 12 2 0
22 10 1 0
23 14 1 0
23 13 2 0
23 11 1 0
24 22 1 0
24 7 1 0
24 5 1 0
25 21 1 0
25 3 1 0
26 6 3 0
27 14 2 0
28 27 1 0
28 2 1 0
29 1 1 0
30 2 1 0
3 31 1 1
32 4 1 0
33 4 1 0
5 34 1 1
35 8 1 0
36 8 1 0
37 8 1 0
38 11 1 0
39 12 1 0
40 13 1 0
41 15 1 0
42 15 1 0
43 15 1 0
44 17 1 0
45 18 1 0
46 19 1 0
47 20 1 0
48 25 1 0
49 28 1 0
M END
> <ligand_id> (1612)
G7V_6DDI_A_301
> <dft_energy> (1612)
-753531.4642166061
$$$$
RDKit 3D
60 63 0 0 0 0 0 0 0 0999 V2000
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6.2511 3.4359 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4421 4.5323 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8406 4.3311 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2668 -1.9697 2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0685 -1.1556 4.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8998 -2.4618 3.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9079 2.1074 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5377 0.0696 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8974 0.0098 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0941 -0.5511 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0591 3.3874 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 4.2247 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5099 4.2247 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3227 0.4277 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 0.2734 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0522 -5.1908 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9282 -3.6614 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0
4 2 1 0
6 5 2 0
8 7 1 0
9 8 2 0
9 5 1 0
10 7 1 0
11 10 2 0
13 12 1 0
14 13 1 0
16 15 2 0
17 16 1 0
18 17 2 0
20 18 1 0
21 15 1 0
21 20 2 0
22 2 1 0
22 1 1 0
24 7 2 0
24 6 1 0
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25 3 1 0
25 1 1 0
26 12 2 0
26 11 1 0
27 13 2 0
27 10 1 0
28 15 1 0
28 14 1 0
29 12 1 0
32 14 2 0
33 23 1 0
33 16 1 0
34 31 2 0
34 30 2 0
34 5 1 0
34 2 1 0
35 1 1 0
36 1 1 0
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38 3 1 0
39 4 1 0
40 4 1 0
41 6 1 0
42 8 1 0
43 9 1 0
44 11 1 0
45 17 1 0
46 18 1 0
47 19 1 0
48 19 1 0
49 19 1 0
50 20 1 0
51 21 1 0
52 22 1 0
53 22 1 0
54 23 1 0
55 23 1 0
56 23 1 0
57 24 1 0
58 28 1 0
59 29 1 0
60 29 1 0
M END
> <ligand_id> (1613)
G8B_6HK3_A_401
> <dft_energy> (1613)
-1205345.6089784508
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
4.6234 -2.1410 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6439 0.4820 -0.5457 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.8738 0.1318 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3268 2.5623 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8699 -0.0388 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7690 -0.4754 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0035 1.1829 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5823 -2.1917 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0680 -1.3345 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0
5 2 2 0
6 4 1 0
7 6 1 0
8 7 1 0
9 8 2 0
9 5 1 0
10 5 1 0
11 10 1 0
11 7 2 0
12 3 1 0
13 4 1 0
14 1 1 0
15 13 1 0
15 12 2 0
16 15 1 0
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17 4 2 0
18 2 1 0
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20 19 1 0
20 10 2 0
21 1 1 0
22 2 1 0
23 3 1 0
24 6 1 0
25 6 1 0
26 8 1 0
27 9 1 0
28 11 1 0
29 13 1 0
30 14 1 0
31 16 1 0
32 18 1 0
33 19 1 0
34 20 1 0
M END
> <ligand_id> (1614)
G8H_6HK6_H_401
> <dft_energy> (1614)
-528109.5418893326
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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3.4943 -2.1947 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8428 -1.2185 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3491 3.5928 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2848 0.1172 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6260 3.5825 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
8 3 1 0
9 8 1 0
10 9 2 0
13 12 1 0
13 11 2 0
15 12 2 0
17 15 1 0
18 17 2 0
18 11 1 0
19 18 1 0
20 19 1 0
21 20 2 0
22 21 1 0
22 2 1 0
23 10 1 0
23 7 1 0
24 20 1 0
24 2 2 0
25 12 1 0
25 1 1 0
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26 15 1 0
27 19 2 0
28 13 1 0
28 14 1 0
29 1 1 0
30 1 1 0
31 1 1 0
32 4 1 0
33 5 1 0
34 6 1 0
35 9 1 0
36 10 1 0
37 11 1 0
38 14 1 0
39 14 1 0
40 14 1 0
41 16 1 0
42 16 1 0
43 16 1 0
44 17 1 0
45 21 1 0
46 22 1 0
47 23 1 0
M END
> <ligand_id> (1615)
G8K_6O5M_B_506
> <dft_energy> (1615)
-801760.6778669087
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
-2.5688 0.2354 0.4281 N 0 0 0 0 0 0 0 0 0 0 0 0
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12 10 1 0
12 1 1 0
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13 1 1 0
14 1 1 0
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19 9 2 0
20 17 1 0
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21 20 1 0
21 19 1 0
21 18 2 0
22 3 1 0
23 4 1 0
24 6 1 0
25 7 1 0
26 8 1 0
27 9 1 0
28 10 1 0
29 10 1 0
30 11 1 0
31 11 1 0
32 12 1 0
33 12 1 0
34 13 1 0
35 13 1 0
36 14 1 0
37 14 1 0
M END
> <ligand_id> (1616)
G9D_3KI0_A_1
> <dft_energy> (1616)
-596957.7945365639
$$$$
RDKit 3D
53 56 0 0 0 0 0 0 0 0999 V2000
-2.5825 -0.4186 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0735 1.1590 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5874 -1.8304 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0191 1.1509 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0122 3.2590 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3504 3.4363 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6102 3.0159 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1163 2.8814 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5158 0.8542 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6076 -0.9810 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 -1.0946 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4716 -3.5320 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6505 -1.4132 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5963 -0.6576 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6712 0.0029 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9499 1.9984 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5207 1.6556 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
11 10 2 0
12 11 1 0
12 5 2 0
12 1 1 0
13 4 1 0
13 3 1 0
14 4 1 0
15 4 1 0
16 4 1 0
17 5 1 0
17 3 2 0
18 5 1 0
19 11 1 0
19 7 1 0
20 19 1 0
20 6 1 0
21 8 1 0
21 6 1 0
22 21 1 0
22 7 1 0
23 8 2 0
24 23 1 0
25 24 2 0
26 25 1 0
26 9 2 0
27 9 1 0
28 27 1 0
29 28 1 0
30 27 2 0
31 30 1 0
32 31 2 0
32 8 1 0
32 26 1 0
33 1 1 0
34 2 1 0
35 6 1 0
36 6 1 0
37 7 1 0
38 7 1 0
39 9 1 0
40 17 1 0
41 18 1 0
42 18 1 0
43 20 1 0
44 20 1 0
45 21 1 0
46 22 1 0
47 22 1 0
48 24 1 0
49 29 1 0
50 29 1 0
51 29 1 0
52 30 1 0
53 31 1 0
M END
> <ligand_id> (1617)
G9E_6HKN_A_1001
> <dft_energy> (1617)
-1001711.9659365473
$$$$
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
> <ligand_id> (1618)
G9V_6DF7_B_4000
> <dft_energy> (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
> <ligand_id> (1619)
G9W_5C5Q_B_1202
> <dft_energy> (1619)
-518919.00513959693
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
2.9233 1.0762 -0.3798 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 1.6546 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 -0.3739 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5763 -2.5206 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6760 1.4014 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6231 2.3273 0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4137 -0.2652 -1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6978 -0.3297 -0.9138 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3495 0.0835 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3191 -1.0415 0.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2763 -1.0753 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0121 -1.3179 0.7941 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7887 0.9645 0.5796 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7742 3.0017 0.2523 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1543 -0.3180 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1987 -0.6737 -1.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0142 -1.0572 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7521 -2.4018 -0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6919 1.6645 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0686 -3.4507 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5220 1.8903 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9784 1.1658 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7975 1.8675 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4426 0.5119 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1417 -1.2218 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6688 -0.9618 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3796 0.1853 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5140 -1.9040 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1980 -0.1380 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 3.4121 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4296 3.5605 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
6 5 1 0
8 7 1 0
9 7 1 0
9 5 1 0
10 9 1 0
11 10 1 0
12 11 1 0
12 4 1 0
12 3 1 0
13 3 1 0
13 2 2 0
14 2 1 0
15 1 1 0
16 15 2 0
17 15 1 0
17 3 2 0
18 17 1 0
18 4 2 0
19 1 1 0
20 4 1 0
21 5 1 0
22 5 1 0
23 6 1 0
24 7 1 0
25 7 1 0
26 8 1 0
27 9 1 0
28 11 1 0
29 11 1 0
30 14 1 0
31 14 1 0
M END
> <ligand_id> (1620)
GA2_4DA6_A_301
> <dft_energy> (1620)
-581136.0205619675
$$$$
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
> <ligand_id> (1621)
GAA_1EEI_D_504
> <dft_energy> (1621)
-705007.706658731
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
-0.6810 1.3986 -0.4292 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4025 0.0425 -0.5812 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7583 0.3004 -0.5636 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0150 -0.8995 0.5682 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5932 -2.1619 0.4476 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5241 -0.9954 0.5696 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8807 -1.6620 -0.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 0.4086 0.6779 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6956 1.2324 -0.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 0.3827 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1087 -0.0673 -0.6755 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1078 2.0517 0.7333 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8756 2.0225 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1732 -0.4188 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3745 -0.4802 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1349 -2.6250 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8410 -1.5877 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8136 -1.4603 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 0.8566 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 -0.3102 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0553 1.3898 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7385 0.5343 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0725 2.0342 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
5 4 1 0
6 4 1 0
7 6 1 0
8 6 1 0
9 8 1 0
9 1 1 0
10 8 1 0
11 10 1 0
12 1 1 0
1 13 1 6
2 14 1 6
4 15 1 1
16 5 1 0
6 17 1 1
18 7 1 0
8 19 1 1
20 10 1 0
21 10 1 0
22 11 1 0
23 12 1 0
M END
> <ligand_id> (1622)
GAF_4MOS_A_802
> <dft_energy> (1622)
-446590.36169138877
$$$$
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
> <ligand_id> (1623)
GAT_1EFI_H_108
> <dft_energy> (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
> <ligand_id> (1624)
GB8_5AR0_A_1384
> <dft_energy> (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
> <ligand_id> (1625)
GBH_3VIN_A_507
> <dft_energy> (1625)
-1089319.8095798665
$$$$
RDKit 3D
29 29 0 0 0 0 0 0 0 0999 V2000
1.7944 1.2109 1.0573 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5358 1.7356 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5070 -0.2011 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3485 0.5933 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5607 1.2192 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6026 0.1909 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0771 -0.6177 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8927 -1.3062 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 -0.2931 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8060 -0.7041 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8628 -0.2694 -1.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9216 -1.5284 0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 1.9508 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6683 0.6984 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6787 -0.6285 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7652 2.4176 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0244 2.3038 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7487 0.4299 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0477 -1.0732 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2225 1.7871 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0327 1.9235 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 -0.4801 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4481 0.7073 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8136 -1.3600 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5607 0.0505 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4559 -2.0335 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2309 -1.8545 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 0.3509 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 -0.8312 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
4 3 1 0
4 2 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
9 4 1 0
10 3 1 0
11 10 1 0
12 10 2 0
13 1 1 0
14 1 1 0
15 11 1 0
16 2 1 0
17 2 1 0
18 3 1 0
19 3 1 0
20 5 1 0
21 5 1 0
22 6 1 0
23 6 1 0
24 7 1 0
25 7 1 0
26 8 1 0
27 8 1 0
28 9 1 0
29 9 1 0
M END
> <ligand_id> (1626)
GBN_2COI_B_420
> <dft_energy> (1626)
-350662.0594712175
$$$$
RDKit 3D
29 29 0 0 0 0 0 0 0 0999 V2000
-1.7946 -1.2127 -1.0563 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 -1.7363 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5072 0.2014 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3485 -0.5934 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8322 0.2924 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8923 1.3060 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0769 0.6179 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 -0.1902 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5608 -1.2186 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8060 0.7047 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8629 0.2713 1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9213 1.5275 -0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6688 -0.6997 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4672 -1.9536 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6789 0.6295 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0249 -2.3044 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7642 -2.4181 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0477 1.0733 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7493 -0.4294 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0170 0.8300 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 -0.3521 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4554 2.0331 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2301 1.8544 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8136 1.3603 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5603 -0.0506 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1806 0.4812 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4485 -0.7064 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0326 -1.9236 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2226 -1.7857 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
4 3 1 0
4 2 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
9 4 1 0
10 3 1 0
11 10 1 0
12 10 2 0
13 1 1 0
14 1 1 0
15 11 1 0
16 2 1 0
17 2 1 0
18 3 1 0
19 3 1 0
20 5 1 0
21 5 1 0
22 6 1 0
23 6 1 0
24 7 1 0
25 7 1 0
26 8 1 0
27 8 1 0
28 9 1 0
29 9 1 0
M END
> <ligand_id> (1627)
GBN_2EJ3_C_1414
> <dft_energy> (1627)
-350661.9871361314
$$$$
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
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-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
> <ligand_id> (1628)
GBQ_6HLO_A_1501
> <dft_energy> (1628)
-1276406.7568973575
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
-0.1387 -1.3361 -0.9794 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3293 -1.5504 0.5481 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7849 -0.8455 1.3470 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7060 0.6667 1.0557 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7484 0.9101 -0.4732 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0861 1.5613 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 -0.3951 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3446 0.9459 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 -0.9252 0.7999 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4376 -1.1900 -1.4761 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0292 -1.4010 1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4103 1.1924 1.7366 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 -0.2874 -1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1477 0.6590 -0.6682 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 1.7666 0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3065 -2.2022 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 -2.6169 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5967 -0.9959 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5999 1.1291 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0729 1.5743 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2807 2.4379 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0362 1.8652 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5626 1.2624 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5364 -0.0975 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -1.5850 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5593 -0.7567 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 1.6476 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0696 -0.0300 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 2 0
9 7 1 0
9 2 1 0
10 7 1 0
10 1 1 0
11 3 1 0
12 4 1 0
13 5 1 0
13 1 1 0
14 6 1 0
15 8 1 0
1 16 1 6
2 17 1 6
3 18 1 1
4 19 1 1
5 20 1 6
21 6 1 0
22 6 1 0
23 8 1 0
24 9 1 0
25 9 1 0
26 11 1 0
27 12 1 0
28 14 1 0
M CHG 2 9 1 15 -1
M END
> <ligand_id> (1629)
GC3_4AIU_A_1589
> <dft_energy> (1629)
-514077.41692816245
$$$$
RDKit 3D
28 28 0 0 0 0 0 0 0 0999 V2000
0.4266 -1.5203 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4167 -0.2649 0.2894 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0775 0.6659 -0.8511 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5711 0.4448 -1.1707 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3389 -0.1219 0.0338 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5636 0.8563 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8248 0.1979 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1802 -0.4597 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7937 -0.6686 0.1192 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0673 -2.6107 0.5557 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0988 2.0131 -0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7466 -0.3889 -2.2859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7463 -1.3688 0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 1.5021 1.7102 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6621 1.4064 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3022 0.2913 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4923 0.4270 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 1.4133 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3361 -0.4223 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3128 1.5857 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 0.2872 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9449 0.3014 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2302 -1.1634 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3579 -1.0002 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9491 -1.6668 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0541 2.1205 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5511 -1.3039 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 2.0468 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 1 0
9 7 1 0
9 2 1 0
10 1 2 0
11 3 1 0
12 4 1 0
13 5 1 0
13 1 1 0
14 6 1 0
15 7 2 0
2 16 1 1
3 17 1 6
4 18 1 6
5 19 1 6
20 6 1 0
21 6 1 0
22 8 1 0
23 8 1 0
24 8 1 0
25 9 1 0
26 11 1 0
27 12 1 0
28 14 1 0
M END
> <ligand_id> (1630)
GDL_1O7A_B_600
> <dft_energy> (1630)
-514148.12479537405
$$$$
RDKit 3D
28 28 0 0 0 0 0 0 0 0999 V2000
-0.4265 1.5203 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4168 0.2651 0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0781 -0.6655 -0.8518 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5720 -0.4447 -1.1702 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3388 0.1217 0.0350 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5625 -0.8567 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 -0.1979 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1803 0.4596 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 0.6687 0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0674 2.6108 0.5555 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 -2.0128 -0.5075 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7486 0.3890 -2.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7462 1.3687 0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4342 -1.5027 1.7102 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 -1.4063 0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3029 -0.2914 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4909 -0.4261 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9948 -1.4133 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3364 0.4220 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3120 -1.5860 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9827 -0.2878 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2315 1.1619 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3567 1.0016 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9452 -0.3017 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9492 1.6669 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 -2.1199 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5532 1.3041 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 -2.0472 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 1 0
9 7 1 0
9 2 1 0
10 1 2 0
11 3 1 0
12 4 1 0
13 5 1 0
13 1 1 0
14 6 1 0
15 7 2 0
2 16 1 1
3 17 1 6
4 18 1 6
5 19 1 6
20 6 1 0
21 6 1 0
22 8 1 0
23 8 1 0
24 8 1 0
25 9 1 0
26 11 1 0
27 12 1 0
28 14 1 0
M END
> <ligand_id> (1631)
GDL_2XSB_A_1436
> <dft_energy> (1631)
-514150.45150102046
$$$$
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
> <ligand_id> (1632)
GDV_2J47_A_1590
> <dft_energy> (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
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-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
> <ligand_id> (1633)
GEK_4GEK_G_303
> <dft_energy> (1633)
-1178020.143047179
$$$$
RDKit 3D
52 54 0 0 0 0 0 0 0 0999 V2000
-2.3239 -1.1445 1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2096 -1.5262 -0.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1350 -1.3011 1.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1191 1.1018 2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0261 0.9203 1.8671 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1022 1.5818 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1290 2.4732 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 2.4781 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1726 3.1474 0.4679 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5532 3.0388 -0.9406 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7005 2.4967 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1094 1.5910 -0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 -2.1547 0.6369 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.3681 -1.0694 -0.9162 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4046 0.0060 -2.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6529 -2.2803 -1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
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24 23 1 0
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27 16 1 0
28 1 1 0
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20 45 1 6
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23 48 1 1
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25 50 1 6
51 27 1 0
52 27 1 0
M CHG 2 16 1 30 -1
M END
> <ligand_id> (1634)
GEK_4IWN_A_301
> <dft_energy> (1634)
-1178022.3765044159
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
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13 12 1 0
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23 4 1 0
24 6 1 0
25 11 1 0
26 15 1 0
27 16 1 0
28 18 1 0
29 19 1 0
30 20 1 0
M END
> <ligand_id> (1635)
GEN_1QKM_A_600
> <dft_energy> (1635)
-598907.5198490433
$$$$
RDKit 3D
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24 6 1 0
25 11 1 0
26 15 1 0
27 16 1 0
28 18 1 0
29 19 1 0
30 20 1 0
M END
> <ligand_id> (1636)
GEN_2QA8_A_600
> <dft_energy> (1636)
-598907.4398529513
$$$$
RDKit 3D
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25 11 1 0
26 15 1 0
27 16 1 0
28 18 1 0
29 19 1 0
30 20 1 0
M END
> <ligand_id> (1637)
GEN_4FJ1_B_302
> <dft_energy> (1637)
-598907.6844660962
$$$$
RDKit 3D
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24 7 1 0
25 8 1 0
26 13 1 0
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17 28 1 6
29 18 1 0
M END
> <ligand_id> (1638)
GEO_1P62_B_302
> <dft_energy> (1638)
-636991.8727837058
$$$$
RDKit 3D
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M END
> <ligand_id> (1639)
GEO_2VPP_A_1210
> <dft_energy> (1639)
-636992.0625435062
$$$$
RDKit 3D
52 55 0 0 0 0 0 0 0 0999 V2000
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0.5629 2.5841 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 1.4448 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1532 -0.9919 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9476 -3.1868 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0188 -3.2043 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3310 -0.4670 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7085 3.3490 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0
6 5 2 0
7 6 1 0
7 4 2 0
11 10 1 0
12 11 2 0
12 2 1 0
14 13 1 0
15 14 2 0
16 15 1 0
16 1 2 0
17 1 1 0
18 17 2 0
18 14 1 0
19 3 1 0
19 2 1 0
20 4 1 0
21 20 2 0
21 5 1 0
22 8 1 0
22 5 1 0
23 8 1 0
24 13 2 0
24 12 1 0
25 23 1 0
25 9 1 0
26 13 1 0
26 11 1 0
27 3 1 0
28 23 2 0
29 9 2 0
30 9 1 0
30 8 1 0
31 1 1 0
32 2 1 0
33 2 1 0
3 34 1 1
35 6 1 0
36 7 1 0
8 37 1 1
38 10 1 0
39 10 1 0
40 10 1 0
41 15 1 0
42 16 1 0
43 17 1 0
44 18 1 0
45 19 1 0
46 19 1 0
47 20 1 0
48 21 1 0
49 22 1 0
50 22 1 0
51 25 1 0
52 27 1 0
M END
> <ligand_id> (1640)
GEV_6DGL_B_501
> <dft_energy> (1640)
-1066333.8417709963
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
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-2.5116 -0.4296 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9454 1.5037 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5857 -1.3405 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0606 -0.8733 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8686 -3.3228 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1086 -1.9550 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5455 -2.7683 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5690 -0.5526 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4751 2.0539 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1709 3.2515 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0
8 7 1 0
9 8 2 0
11 10 1 0
12 11 2 0
12 8 1 0
13 10 1 0
13 1 1 0
14 4 1 0
14 2 2 0
15 3 2 0
15 2 1 0
16 4 2 0
16 3 1 0
17 3 1 0
18 17 1 0
18 5 1 0
20 10 2 0
20 9 1 0
21 19 1 0
21 5 1 0
22 14 1 0
22 1 1 0
23 5 2 0
24 19 2 0
25 7 1 0
26 19 1 0
26 18 1 0
27 1 1 0
28 1 1 0
29 2 1 0
30 4 1 0
31 6 1 0
32 6 1 0
33 6 1 0
7 34 1 1
35 9 1 0
36 11 1 0
37 12 1 0
38 13 1 0
39 13 1 0
40 15 1 0
41 16 1 0
42 17 1 0
43 17 1 0
18 44 1 1
45 21 1 0
46 25 1 0
M END
> <ligand_id> (1641)
GFV_6DHA_B_501
> <dft_energy> (1641)
-969852.3886445967
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
-2.1427 2.3948 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2693 2.6300 -0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7780 1.6466 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1935 0.3973 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9997 0.1505 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0020 -1.4740 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2157 0.5390 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3535 1.3197 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4765 0.9022 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8806 -3.4020 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 0.8447 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3812 2.2394 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 5 1 0
8 7 1 0
9 8 2 0
10 9 1 0
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11 7 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 15 1 0
19 1 1 0
20 3 1 0
21 4 1 0
22 6 1 0
23 8 1 0
24 10 1 0
25 13 1 0
26 14 1 0
27 16 1 0
28 17 1 0
M END
> <ligand_id> (1642)
GG5_4F9W_A_401
> <dft_energy> (1642)
-504614.7347536159
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
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-1.9994 0.1510 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 0.3985 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -1.1532 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1495 -3.3952 0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0515 -2.8293 0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0027 -1.4745 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 -0.6501 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 0.5373 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3535 1.3181 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4759 0.9015 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4875 -0.2725 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3434 -1.0463 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5895 1.6596 0.1600 F 0 0 0 0 0 0 0 0 0 0 0 0
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0.8792 -3.4029 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3357 0.8421 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3816 2.2369 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3358 -1.9541 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 8 2 0
10 9 1 0
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11 7 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 15 1 0
19 1 1 0
20 3 1 0
21 4 1 0
22 6 1 0
23 8 1 0
24 10 1 0
25 13 1 0
26 14 1 0
27 16 1 0
28 17 1 0
M END
> <ligand_id> (1643)
GG5_4F9Y_A_401
> <dft_energy> (1643)
-504614.79824779474
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
2.1847 0.1652 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9005 0.2925 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.4369 -1.8045 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1419 -2.0081 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0258 -0.7071 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7202 -0.1649 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
8 7 1 0
10 9 1 0
11 10 1 0
12 10 1 0
13 10 1 0
13 8 1 0
14 7 1 0
14 1 1 0
15 14 2 0
16 14 2 0
17 2 1 0
18 3 1 0
19 4 1 0
20 5 1 0
21 6 1 0
22 7 1 0
23 8 1 0
24 8 1 0
25 13 1 0
26 13 1 0
M END
> <ligand_id> (1644)
GG8_6HO8_A_301
> <dft_energy> (1644)
-785978.9921532361
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
-2.8676 1.8462 -0.6365 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.5608 0.1074 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4815 0.1616 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2317 -0.2691 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 7 1 0
10 9 1 0
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14 1 1 0
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20 6 1 0
21 6 1 0
22 9 1 0
23 10 1 0
24 10 1 0
M CHG 2 5 1 13 -1
M END
> <ligand_id> (1645)
GGG_3TY3_A_363
> <dft_energy> (1645)
-439811.54738761554
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
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2.2177 0.5142 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 -0.8741 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2177 -0.6910 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5627 0.5384 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1520 1.1666 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5102 2.2331 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 2 0
6 5 1 0
7 6 1 0
8 7 2 0
9 7 1 0
10 9 1 0
11 10 1 0
12 11 2 0
13 11 1 0
14 1 1 0
15 1 1 0
16 4 1 0
17 2 1 0
18 2 1 0
19 5 1 0
20 6 1 0
21 6 1 0
22 9 1 0
23 10 1 0
24 10 1 0
M CHG 2 5 1 13 -1
M END
> <ligand_id> (1646)
GGG_5THU_B_405
> <dft_energy> (1646)
-439787.597127676
$$$$
RDKit 3D
39 39 0 0 0 0 0 0 0 0999 V2000
-3.1740 1.3178 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9680 -1.1224 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1073 0.7365 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1289 1.0427 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5951 -2.2344 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3903 -3.2522 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0091 -1.7883 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3461 1.8774 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9411 0.3208 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
5 3 1 0
6 5 2 0
7 6 1 0
8 7 2 0
8 2 1 0
9 4 1 0
10 9 1 0
12 4 1 0
13 1 3 0
15 14 1 0
15 11 1 0
16 15 2 0
17 15 2 0
18 11 1 0
18 13 1 0
19 12 1 0
19 6 1 0
20 19 2 0
21 19 2 0
22 10 1 0
23 10 1 0
24 10 1 0
25 3 1 0
26 4 1 0
27 4 1 0
28 5 1 0
29 7 1 0
30 8 1 0
31 9 1 0
32 9 1 0
33 11 1 0
34 12 1 0
35 14 1 0
36 14 1 0
37 14 1 0
38 18 1 0
39 18 1 0
M END
> <ligand_id> (1647)
GGK_6HO6_A_301
> <dft_energy> (1647)
-1262294.080704778
$$$$
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
1.3557 -1.6321 0.9269 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3706 -0.7394 -0.2151 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1354 0.7182 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 1.5602 -0.8163 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3145 -1.1612 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -1.2733 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5730 0.0477 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 -0.0741 1.1258 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5500 1.0967 -0.7068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 1.0689 1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 -1.3922 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1955 -1.5078 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3516 -0.7942 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 2.4675 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6030 -2.1343 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3178 -0.4292 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1292 -2.0247 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7824 -1.5652 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2915 0.7901 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 7 2 0
10 3 2 0
11 1 1 0
12 1 1 0
2 13 1 6
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 6 1 0
19 8 1 0
M END
> <ligand_id> (1648)
GGL_4MH5_A_301
> <dft_energy> (1648)
-346394.29675640195
$$$$
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
-1.3347 1.6391 0.9303 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 0.7486 -0.2132 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1401 -0.7120 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4113 -1.5493 -0.8204 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3069 1.1625 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1056 1.2659 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5712 -0.0564 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0247 0.0657 1.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5475 -1.1067 -0.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7709 -1.0689 1.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1715 1.5183 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5491 1.3939 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3450 0.8135 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1720 -2.4595 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5901 2.1371 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 0.4298 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 2.0218 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7928 1.5463 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2678 -0.7991 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 7 2 0
10 3 2 0
11 1 1 0
12 1 1 0
2 13 1 6
14 4 1 0
15 5 1 0
16 5 1 0
17 6 1 0
18 6 1 0
19 8 1 0
M END
> <ligand_id> (1649)
GGL_5EYF_A_301
> <dft_energy> (1649)
-346390.05557909125
$$$$
RDKit 3D
19 18 0 0 0 0 0 0 0 0999 V2000
-1.3458 1.6352 0.9286 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3664 0.7437 -0.2143 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1373 -0.7154 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4047 -1.5548 -0.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3107 1.1622 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1007 1.2698 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5718 -0.0517 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0298 0.0703 1.1295 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5497 -1.1014 -0.7048 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 -1.0694 1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1830 1.5101 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 1.3948 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3482 0.8033 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3179 0.4303 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5967 2.1363 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7877 1.5553 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1391 2.0238 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1606 -2.4636 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 -0.7940 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 7 2 0
10 3 2 0
11 1 1 0
12 1 1 0
2 13 1 6
14 5 1 0
15 5 1 0
16 6 1 0
17 6 1 0
18 4 1 0
19 8 1 0
M END
> <ligand_id> (1650)
GGL_6FQG_A_301
> <dft_energy> (1650)
-346389.66155947925
$$$$
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
> <ligand_id> (1651)
GGN_6HOA_A_301
> <dft_energy> (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
> <ligand_id> (1652)
GH5_6HNZ_A_301
> <dft_energy> (1652)
-799301.7819325344
$$$$
RDKit 3D
25 25 0 0 0 0 0 0 0 0999 V2000
0.8594 -1.1976 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 -0.2841 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9037 1.1016 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0325 1.9019 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2943 1.3304 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4301 -0.0481 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3059 -0.8518 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2180 -0.7666 -0.6679 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4601 -1.4934 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9495 1.3348 0.1306 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9296 0.4138 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8406 0.8270 1.0149 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5099 0.5033 -1.0854 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4313 -0.9846 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8610 -2.2607 0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9268 1.5633 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9264 2.9767 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1713 1.9605 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4130 -0.4952 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 -1.9275 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1873 0.1331 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2126 -2.5334 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9301 -1.4364 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 -0.9674 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3033 -1.6370 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 2 1 0
8 1 1 0
9 8 1 0
11 10 1 0
12 11 1 0
13 11 1 0
14 11 1 0
14 9 1 0
15 1 2 0
16 3 1 0
17 4 1 0
18 5 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 9 1 0
24 14 1 0
25 14 1 0
M END
> <ligand_id> (1653)
GHQ_6HO7_A_301
> <dft_energy> (1653)
-512786.75967802596
$$$$
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
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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
> <ligand_id> (1654)
GHT_6HNY_A_401
> <dft_energy> (1654)
-685159.1476722466
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
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-1.6882 1.3638 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8323 0.1368 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5447 -1.6136 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8485 -0.9620 2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7384 -3.0463 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3119 -2.6138 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2378 3.0068 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5335 -1.4970 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5802 1.1209 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6136 -1.7820 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8738 -0.3563 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 5 1 0
11 6 1 0
12 7 1 0
13 8 1 0
13 4 1 0
14 9 1 0
15 4 2 0
16 15 1 0
16 1 1 0
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17 13 1 0
18 3 1 0
18 2 1 0
19 2 2 0
20 1 1 0
21 1 1 0
22 3 1 0
23 3 1 0
24 3 1 0
5 25 1 6
6 26 1 6
7 27 1 6
8 28 1 1
29 9 1 0
30 9 1 0
31 10 1 0
32 11 1 0
33 12 1 0
34 14 1 0
35 17 1 0
M END
> <ligand_id> (1655)
GI2_2J7E_A_1446
> <dft_energy> (1655)
-621439.7007745832
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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-0.3999 -0.9249 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 -1.2462 0.9283 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6337 -0.0408 0.9103 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7258 0.5452 -0.5133 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3523 0.9723 -1.0929 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8396 2.3488 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9431 -0.0020 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7577 0.0537 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0425 -0.1663 0.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2242 1.1175 0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.3079 -2.0316 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4355 -1.4970 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6276 -0.4265 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4845 1.0308 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1215 -1.2589 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 1.8997 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4577 0.6308 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 0.6383 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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8 3 1 0
9 4 1 0
10 5 1 0
11 6 1 0
11 2 1 0
12 7 1 0
13 2 2 0
14 13 1 0
14 1 1 0
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15 11 1 0
16 1 1 0
17 16 1 0
18 16 2 0
19 1 1 0
20 1 1 0
3 21 1 1
4 22 1 1
5 23 1 1
6 24 1 6
25 7 1 0
26 7 1 0
27 8 1 0
28 9 1 0
29 10 1 0
30 12 1 0
31 17 1 0
32 15 1 0
M END
> <ligand_id> (1656)
GI4_2J7G_B_1446
> <dft_energy> (1656)
-596767.0454336748
$$$$
RDKit 3D
43 44 0 0 0 0 0 0 0 0999 V2000
-5.2838 -1.4563 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9841 1.6816 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4679 -0.2535 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6990 1.0198 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5166 1.4750 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6699 1.9698 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2593 1.2038 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6853 2.4517 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6839 2.5799 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3005 0.1577 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7166 -3.2852 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6545 -1.3963 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.4627 1.8716 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6112 0.7276 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.8030 -0.0334 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 2 2 0
6 4 1 0
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8 7 1 0
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9 5 1 0
10 5 1 0
11 10 2 0
11 7 1 0
12 4 1 0
12 3 2 0
13 2 1 0
16 14 1 0
16 15 1 0
16 1 1 0
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17 3 1 0
18 2 1 0
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20 19 1 0
21 20 1 0
22 21 1 0
23 21 1 0
24 21 1 0
25 1 1 0
26 1 1 0
27 6 1 0
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29 9 1 0
30 10 1 0
31 11 1 0
32 13 1 0
33 14 1 0
34 14 1 0
35 14 1 0
36 15 1 0
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38 15 1 0
39 16 1 0
40 19 1 0
41 19 1 0
42 20 1 0
43 20 1 0
M CHG 2 17 1 18 -1
M END
> <ligand_id> (1657)
GJ5_6HOB_A_301
> <dft_energy> (1657)
-967994.7758942458
$$$$
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
-0.4923 0.5685 0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1908 -0.7330 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7613 0.9273 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5022 -1.3320 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 -1.7248 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8868 -0.1403 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3721 0.5545 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5434 1.6714 0.4142 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8237 0.0333 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1004 0.3106 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3450 -2.0531 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7618 0.8486 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6308 1.8710 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5180 0.8457 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4913 -0.4265 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8513 1.2928 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7356 -0.4358 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6232 -1.4601 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
5 4 2 0
5 2 1 0
9 8 2 0
10 9 1 0
11 9 1 0
11 4 1 0
11 3 2 0
12 2 1 0
13 12 1 0
13 6 1 0
14 6 1 0
15 14 1 0
15 7 1 0
16 13 1 0
16 7 1 0
17 3 1 0
18 4 1 0
19 5 1 0
20 6 1 0
21 6 1 0
22 7 1 0
23 7 1 0
24 10 1 0
25 10 1 0
26 12 1 0
27 13 1 0
28 14 1 0
29 14 1 0
30 15 1 0
31 15 1 0
32 16 1 0
33 16 1 0
M END
> <ligand_id> (1658)
GJG_6DI0_A_701
> <dft_energy> (1658)
-443981.75468760694
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
-3.9883 -0.2398 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1709 0.7011 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0502 -2.5595 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1723 -0.3405 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 1.0334 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7721 1.4432 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 1.9644 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1379 1.5530 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1872 0.1962 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5464 -0.2908 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6816 0.4273 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0397 -3.0139 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3377 0.6580 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7145 3.0109 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6432 2.2955 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 -1.7922 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6637 -1.3689 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6841 1.5065 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 6 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 5 1 0
12 10 1 0
13 12 2 0
13 1 1 0
14 1 2 0
15 2 1 0
16 2 1 0
17 2 1 0
18 3 1 0
19 3 1 0
20 3 1 0
21 7 1 0
22 8 1 0
23 9 1 0
24 11 1 0
25 12 1 0
26 13 1 0
M END
> <ligand_id> (1659)
GJK_6HOR_A_401
> <dft_energy> (1659)
-409441.4333603223
$$$$
RDKit 3D
41 44 0 0 0 0 0 0 0 0999 V2000
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6.2597 0.7310 0.0884 S 0 0 0 0 0 0 0 0 0 0 0 0
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2.2987 0.3368 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6565 1.5281 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5303 -0.8334 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 -0.7959 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 3 2 0
7 6 1 0
7 5 2 0
8 7 1 0
9 8 2 0
10 8 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 9 1 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 17 1 0
19 18 1 0
20 19 2 0
21 20 1 0
22 19 1 0
23 22 2 0
24 23 1 0
25 23 1 0
26 25 2 0
26 20 1 0
27 2 1 0
28 5 1 0
29 9 1 0
30 10 1 0
31 11 1 0
32 15 1 0
33 16 1 0
34 18 1 0
35 21 1 0
36 21 1 0
37 21 1 0
38 22 1 0
39 24 1 0
40 25 1 0
41 26 1 0
M END
> <ligand_id> (1660)
GK1_2ZAZ_A_362
> <dft_energy> (1660)
-931779.1235167261
$$$$
RDKit 3D
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40 9 1 0
41 10 1 0
42 14 1 0
43 15 1 0
44 18 1 0
45 19 1 0
46 21 1 0
47 22 1 0
48 25 1 0
49 26 1 0
50 26 1 0
M END
> <ligand_id> (1661)
GK5_3D7Z_A_401
> <dft_energy> (1661)
-698736.7968868135
$$$$
RDKit 3D
56 60 0 0 0 0 0 0 0 0999 V2000
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52 26 1 0
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54 29 1 0
55 29 1 0
56 29 1 0
M END
> <ligand_id> (1662)
GKB_6HP9_A_1001
> <dft_energy> (1662)
-1047792.4035842649
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
1.0704 1.4073 0.2985 C 0 0 1 0 0 0 0 0 0 0 0 0
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10 4 1 0
11 5 1 0
11 1 1 0
12 6 1 0
1 13 1 1
2 14 1 1
3 15 1 6
4 16 1 1
5 17 1 6
18 6 1 0
19 6 1 0
20 8 1 0
21 9 1 0
22 10 1 0
23 12 1 0
M END
> <ligand_id> (1663)
GLF_3SCO_A_477
> <dft_energy> (1663)
-446589.29212795023
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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5 17 1 1
18 6 1 0
19 6 1 0
20 8 1 0
21 9 1 0
22 10 1 0
23 12 1 0
M END
> <ligand_id> (1664)
GLF_4M81_A_501
> <dft_energy> (1664)
-446595.6232237217
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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12 1 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
16 1 1 0
17 16 2 0
2 18 1 1
19 3 1 0
4 20 1 1
21 5 1 0
6 22 1 1
23 7 1 0
8 24 1 6
25 9 1 0
26 9 1 0
27 10 1 0
28 12 1 0
29 15 1 0
M END
> <ligand_id> (1665)
GLS_1A8I_A_998
> <dft_energy> (1665)
-595403.1649581658
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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1.9209 0.6291 0.9139 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2955 1.6500 1.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3048 1.1534 -0.4094 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.2621 1.7416 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 2.1462 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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5 3 1 0
6 5 1 0
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9 4 1 0
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14 13 1 0
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17 16 1 0
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20 19 1 0
20 13 2 0
20 10 1 0
21 1 1 0
22 2 1 0
23 2 1 0
3 24 1 6
5 25 1 1
26 6 1 0
7 27 1 1
28 8 1 0
9 29 1 6
30 11 1 0
31 16 1 0
32 18 1 0
33 18 1 0
M END
> <ligand_id> (1666)
GMP_2FQX_A_400
> <dft_energy> (1666)
-652299.7945464327
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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-2.2962 1.0303 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6108 -1.8643 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6478 -2.2904 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0609 -2.7856 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5006 -0.5778 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3500 -1.0347 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2403 1.2185 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 -0.0150 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2633 1.7430 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7272 2.1441 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3208 3.4194 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 -1.6684 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6137 -3.4974 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
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9 4 1 0
10 9 1 0
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13 12 1 0
14 13 1 0
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16 14 1 0
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20 10 1 0
21 1 1 0
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23 2 1 0
3 24 1 6
5 25 1 1
26 6 1 0
7 27 1 1
28 8 1 0
9 29 1 6
30 11 1 0
31 16 1 0
32 18 1 0
33 18 1 0
M END
> <ligand_id> (1667)
GMP_2QVN_A_500
> <dft_energy> (1667)
-652300.6665938565
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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0.9043 3.3316 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6129 3.4973 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 3 1 0
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9 4 1 0
10 9 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 1 0
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16 14 1 0
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20 10 1 0
21 1 1 0
22 2 1 0
23 2 1 0
3 24 1 6
5 25 1 1
26 6 1 0
7 27 1 1
28 8 1 0
9 29 1 6
30 11 1 0
31 16 1 0
32 18 1 0
33 18 1 0
M END
> <ligand_id> (1668)
GMP_3IEX_C_301
> <dft_energy> (1668)
-652303.275512301
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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0.8153 -2.4934 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
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20 10 1 0
21 1 1 0
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3 24 1 6
5 25 1 1
26 6 1 0
7 27 1 1
28 8 1 0
9 29 1 6
30 11 1 0
31 16 1 0
32 18 1 0
33 18 1 0
M END
> <ligand_id> (1669)
GMP_4DT9_B_401
> <dft_energy> (1669)
-652300.1404415009
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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1.9217 0.6288 0.9140 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2984 1.6495 1.7809 O 0 0 0 0 0 0 0 0 0 0 0 0
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28 8 1 0
9 29 1 6
30 11 1 0
31 16 1 0
32 18 1 0
33 18 1 0
M END
> <ligand_id> (1670)
GMP_5IGS_A_403
> <dft_energy> (1670)
-652306.9396238497
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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28 8 1 0
9 29 1 6
30 11 1 0
31 16 1 0
32 18 1 0
33 18 1 0
M END
> <ligand_id> (1671)
GMP_5VYR_B_302
> <dft_energy> (1671)
-652302.9199542749
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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28 8 1 0
9 29 1 1
30 11 1 0
31 16 1 0
32 18 1 0
33 18 1 0
M END
> <ligand_id> (1672)
GMP_6D9M_A_203
> <dft_energy> (1672)
-652304.2545023998
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
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4.0040 0.4687 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6243 2.7486 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8107 3.3893 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4106 0.0695 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
5 2 1 0
6 5 2 0
7 6 1 0
8 5 1 0
9 8 2 0
10 9 1 0
10 7 2 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 15 1 0
21 20 1 0
21 11 1 0
22 1 1 0
23 1 1 0
24 1 1 0
25 3 1 0
26 3 1 0
27 3 1 0
28 4 1 0
29 4 1 0
30 4 1 0
31 6 1 0
32 7 1 0
33 8 1 0
34 9 1 0
11 35 1 6
36 12 1 0
37 16 1 0
38 17 1 0
39 18 1 0
40 21 1 0
M END
> <ligand_id> (1673)
GN5_5AL1_A_2167
> <dft_energy> (1673)
-564378.446151162
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
-0.7848 0.2410 1.3154 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.8784 1.3745 0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7211 0.9861 -0.8317 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5351 1.6909 -0.2631 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3628 2.2322 0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 0.4238 -0.8480 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5430 0.6920 -1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9967 -0.7630 0.1454 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4848 -0.3158 1.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 -1.5063 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0217 0.5847 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4666 2.4561 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4088 1.5951 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8282 1.3847 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2861 -1.4771 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 -2.3453 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9933 -0.8237 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1246 -1.2935 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9218 -1.6465 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2569 -0.8006 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3520 -0.0048 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
10 1 1 0
11 9 1 0
12 11 1 0
13 4 2 0
13 2 1 0
14 13 1 0
1 15 1 1
3 16 1 1
5 17 1 6
18 6 1 0
7 19 1 6
20 8 1 0
9 21 1 6
22 11 1 0
23 11 1 0
24 12 1 0
25 14 1 0
26 14 1 0
27 14 1 0
M END
> <ligand_id> (1674)
GNL_3SUS_A_2000
> <dft_energy> (1674)
-669560.5019672546
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
0.7848 0.2418 -1.3154 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8782 1.3747 -0.2495 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7207 0.9857 0.8323 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5353 1.6910 0.2637 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3629 2.2327 -0.7354 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1905 0.4236 0.8480 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5434 0.6914 1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 -0.7628 -0.1457 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4848 -0.3151 -1.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 -1.5065 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8913 -2.0378 0.7064 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3422 -0.0949 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2762 -0.6688 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0218 0.5859 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2936 2.2841 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4668 2.4558 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 1.5960 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 0.1738 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8284 1.3848 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2857 -1.4768 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0866 -2.3450 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9934 -0.8239 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1236 -1.2953 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 -0.7961 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3476 -0.0083 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9243 -1.6497 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 3 1 0
5 3 1 0
6 5 1 0
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8 7 1 0
9 7 1 0
10 9 1 0
10 1 1 0
11 9 1 0
12 11 1 0
13 4 2 0
13 2 1 0
14 13 1 0
1 15 1 6
3 16 1 6
5 17 1 1
18 6 1 0
7 19 1 1
20 8 1 0
9 21 1 1
22 11 1 0
23 11 1 0
24 12 1 0
25 14 1 0
26 14 1 0
27 14 1 0
M END
> <ligand_id> (1675)
GNL_5L7V_A_601
> <dft_energy> (1675)
-669565.448064423
$$$$
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
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-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
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0.2892 1.9910 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8692 1.2872 -2.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1463 1.4043 0.8762 F 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
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-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
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-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
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6 5 2 0
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8 1 2 0
9 8 1 0
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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
> <ligand_id> (1676)
GOD_6DKI_A_802
> <dft_energy> (1676)
-1125723.2494043391
$$$$
RDKit 3D
25 25 0 0 0 0 0 0 0 0999 V2000
-1.3994 0.4979 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6011 0.9193 -0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.3856 -2.1091 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2216 0.8193 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8427 2.7660 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0794 1.5627 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5238 0.5561 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 1 1 0
5 2 1 0
6 3 1 0
7 3 1 0
8 7 1 0
9 7 1 0
10 9 1 0
11 9 1 0
11 4 1 0
12 11 1 0
13 12 1 0
3 14 1 6
15 4 1 0
16 5 1 0
17 6 1 0
7 18 1 1
19 8 1 0
9 20 1 6
21 10 1 0
11 22 1 1
23 12 1 0
24 12 1 0
25 13 1 0
M END
> <ligand_id> (1677)
GOX_1E6S_M_921
> <dft_energy> (1677)
-453005.04722082167
$$$$
RDKit 3D
25 25 0 0 0 0 0 0 0 0999 V2000
1.3994 -0.4979 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 -0.9194 -0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2487 0.9782 -0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2877 -1.2708 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7390 -2.3058 0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3389 1.7242 0.0935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 1.4936 0.2659 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2932 2.8316 -0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4342 1.1460 0.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0430 -0.8029 0.2492 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0923 -1.7197 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3699 -1.5115 0.1203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1599 1.1219 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4766 -2.2380 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 -2.4320 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0969 1.1247 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0543 1.4072 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 3.3153 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2132 0.6737 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3855 2.1091 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2224 -0.8193 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8427 -2.7660 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0785 -1.5628 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 -0.5561 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 1 1 0
5 2 1 0
6 3 1 0
7 3 1 0
8 7 1 0
9 7 1 0
10 9 1 0
11 9 1 0
11 4 1 0
12 11 1 0
13 12 1 0
3 14 1 6
15 4 1 0
16 5 1 0
17 6 1 0
7 18 1 1
19 8 1 0
9 20 1 6
21 10 1 0
11 22 1 1
23 12 1 0
24 12 1 0
25 13 1 0
M END
> <ligand_id> (1678)
GOX_1UWU_A_1490
> <dft_energy> (1678)
-453005.8985292884
$$$$
RDKit 3D
25 25 0 0 0 0 0 0 0 0999 V2000
1.3993 0.4980 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6010 0.9194 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.2876 1.2709 0.0616 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.1594 -1.1216 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6953 2.4318 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0547 -1.4067 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5362 -3.3151 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0788 1.5624 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 1 1 0
5 2 1 0
6 3 1 0
7 3 1 0
8 7 1 0
9 7 1 0
10 9 1 0
11 9 1 0
11 4 1 0
12 11 1 0
13 12 1 0
3 14 1 1
15 4 1 0
16 5 1 0
17 6 1 0
7 18 1 6
19 8 1 0
9 20 1 1
21 10 1 0
11 22 1 6
23 12 1 0
24 12 1 0
25 13 1 0
M END
> <ligand_id> (1679)
GOX_2J78_B_1446
> <dft_energy> (1679)
-453006.9441243865
$$$$
RDKit 3D
37 38 0 0 0 0 0 0 0 0999 V2000
1.6841 -0.4263 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6858 -0.2019 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3650 0.8110 -2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 2 1 0
4 1 2 0
5 4 1 0
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7 5 1 0
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8 3 1 0
9 8 2 0
10 3 1 0
11 10 1 0
12 11 1 0
13 11 1 0
13 14 1 6
15 13 1 0
16 15 1 0
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21 13 1 0
22 21 1 0
23 1 1 0
24 7 1 0
10 25 1 1
11 26 1 6
27 12 1 0
28 14 1 0
15 29 1 6
30 16 1 0
17 31 1 1
32 19 1 0
33 19 1 0
34 20 1 0
35 21 1 0
36 21 1 0
37 22 1 0
M END
> <ligand_id> (1680)
GP0_3SYM_A_843
> <dft_energy> (1680)
-778232.5057182153
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
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-4.4224 1.1432 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 1.4217 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 -0.3416 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
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25 13 1 0
26 13 1 0
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M CHG 2 3 1 5 -1
M END
> <ligand_id> (1681)
GPE_5T1P_B_401
> <dft_energy> (1681)
-657017.6823359153
$$$$
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
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21 1 1 0
22 6 1 0
9 23 1 1
11 24 1 6
25 12 1 0
13 26 1 1
27 14 1 0
15 28 1 6
29 16 1 0
17 30 1 1
31 19 1 0
32 19 1 0
33 20 1 0
M END
> <ligand_id> (1682)
GPK_3SYR_A_843
> <dft_energy> (1682)
-706314.3542921658
$$$$
RDKit 3D
54 56 0 0 0 0 0 0 0 0999 V2000
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2 31 1 1
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33 3 1 0
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11 38 1 1
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50 20 1 0
51 21 1 0
52 22 1 0
53 23 1 0
54 27 1 0
M CHG 2 11 1 26 -1
M END
> <ligand_id> (1683)
GQD_5FQP_A_1549
> <dft_energy> (1683)
-736621.2233723288
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
0.9830 2.5174 -1.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4883 -2.8797 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
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8 6 1 0
9 8 1 0
10 9 1 0
11 9 2 0
12 11 1 0
12 5 2 0
13 12 1 0
14 13 1 0
14 4 1 0
15 14 2 0
16 1 1 0
17 2 1 0
18 2 1 0
19 3 1 0
20 3 1 0
21 8 1 0
22 10 1 0
23 10 1 0
24 13 1 0
M END
> <ligand_id> (1684)
GSY_4AD6_B_1159
> <dft_energy> (1684)
-687228.3458946283
$$$$
RDKit 3D
25 25 0 0 0 0 0 0 0 0999 V2000
1.1087 -0.6050 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4813 1.5385 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8877 3.2880 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 1 0
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15 4 1 0
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19 8 1 0
9 20 1 1
21 10 1 0
11 22 1 1
23 12 1 0
24 12 1 0
25 13 1 0
M END
> <ligand_id> (1685)
GTL_1UWT_B_1491
> <dft_energy> (1685)
-453004.3605129591
$$$$
RDKit 3D
25 25 0 0 0 0 0 0 0 0999 V2000
1.1093 0.6039 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1120 2.8651 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4805 -1.5384 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 14 1 1
15 4 1 0
16 5 1 0
17 6 1 0
7 18 1 6
19 8 1 0
9 20 1 6
21 10 1 0
11 22 1 6
23 12 1 0
24 12 1 0
25 13 1 0
M END
> <ligand_id> (1686)
GTL_2J79_A_1446
> <dft_energy> (1686)
-453004.87134808063
$$$$
RDKit 3D
48 51 0 0 0 0 0 0 0 0999 V2000
4.8284 0.1803 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0387 1.6249 -1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3753 2.4194 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8672 2.5306 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0023 1.8358 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4798 -0.0401 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4107 0.7037 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6529 -0.9282 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1641 -1.7423 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0553 -0.8426 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1885 -1.6117 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5371 -2.6302 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6048 -1.5355 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2204 0.3966 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1290 0.6912 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0807 1.0139 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2859 1.1545 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 2.6449 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0347 0.5077 2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 -2.2211 -2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0961 -2.3010 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6870 0.3139 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6646 1.5339 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4812 2.9550 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3543 3.1541 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3718 1.9113 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 6 1 0
10 9 1 0
11 10 1 0
11 7 1 0
12 11 1 0
13 10 1 0
14 13 1 0
15 14 2 0
16 15 1 0
16 3 2 0
17 16 1 0
17 13 1 0
18 3 1 0
19 18 2 0
20 19 1 0
20 17 2 0
21 3 1 0
21 2 1 0
22 1 1 0
23 22 2 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
27 22 1 0
28 1 1 0
29 1 1 0
30 2 1 0
31 2 1 0
32 4 1 0
33 5 1 0
34 5 1 0
6 35 1 6
7 36 1 6
37 8 1 0
10 38 1 1
11 39 1 6
40 12 1 0
41 14 1 0
42 19 1 0
43 21 1 0
44 23 1 0
45 24 1 0
46 25 1 0
47 26 1 0
48 27 1 0
M END
> <ligand_id> (1687)
GUB_3GUB_A_296
> <dft_energy> (1687)
-799510.9414136197
$$$$
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
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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
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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
> <ligand_id> (1688)
GUJ_6DL2_A_201
> <dft_energy> (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
> <ligand_id> (1689)
GV5_6HVI_A_601
> <dft_energy> (1689)
-1050647.7917107213
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
-1.7634 0.7001 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6690 2.1365 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7977 -0.2708 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6535 -0.1448 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 -1.1960 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 1.0076 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8130 -1.0920 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6673 1.1086 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4341 0.0619 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5402 -1.4442 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8337 -1.2173 0.2722 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9558 0.0753 -0.0286 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7018 2.7677 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 2.3277 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4996 2.4183 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9534 -2.0927 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7004 1.8186 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 -1.9135 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 2.0078 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5109 0.1432 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1705 -2.4205 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8718 0.4817 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 2 0
4 3 1 0
5 4 2 0
6 4 1 0
7 5 1 0
8 6 2 0
9 8 1 0
9 7 2 0
10 3 1 0
11 10 2 0
12 11 1 0
12 1 1 0
13 2 1 0
14 2 1 0
15 2 1 0
16 5 1 0
17 6 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 10 1 0
22 12 1 0
M END
> <ligand_id> (1690)
GVG_2UW3_A_1351
> <dft_energy> (1690)
-311825.7130460702
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
-1.7925 -0.7018 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6067 -2.1294 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8027 0.2863 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 0.1569 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 1.2002 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2846 -0.9920 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 1.0932 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6629 -1.0960 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4292 -0.0567 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5276 1.4352 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8299 1.1042 -0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0006 -0.1788 0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7255 -2.2473 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4872 -2.4779 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4843 -2.7459 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9488 2.0938 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6971 -1.7980 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4000 1.9088 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1423 -1.9926 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5056 -0.1409 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2088 2.4251 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6328 1.6973 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 3 1 0
5 4 2 0
6 4 1 0
7 5 1 0
8 6 2 0
9 8 1 0
9 7 2 0
10 3 2 0
11 10 1 0
12 11 1 0
12 1 2 0
13 2 1 0
14 2 1 0
15 2 1 0
16 5 1 0
17 6 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 10 1 0
22 11 1 0
M END
> <ligand_id> (1691)
GVG_5AK4_A_1552
> <dft_energy> (1691)
-311826.1270236028
$$$$
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
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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
> <ligand_id> (1692)
GYG_6BR5_A_512
> <dft_energy> (1692)
-1036845.8390300041
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
-1.2175 -0.9101 0.5817 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5364 0.5959 0.6153 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5244 1.3371 -0.2677 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8960 0.9864 0.1823 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0755 -0.5367 0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4629 -0.9675 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5158 -2.7578 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5458 -1.3504 -0.7082 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8503 0.8528 0.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6905 2.7337 -0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8534 1.6118 -0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1076 -1.1775 0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4652 -0.6716 -0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8199 -1.4469 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4550 0.9638 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6611 1.0109 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 1.3180 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 -0.8548 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 -2.0507 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6587 -0.4893 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5322 -3.1569 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2725 -3.2259 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7360 -2.9558 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0123 0.3171 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6390 2.9105 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5647 2.5258 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3536 0.2520 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 1 0
8 1 1 0
9 2 1 0
10 3 1 0
11 4 1 0
12 5 1 0
12 1 1 0
13 6 1 0
1 14 1 1
2 15 1 1
3 16 1 6
4 17 1 1
5 18 1 6
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 7 1 0
24 9 1 0
25 10 1 0
26 11 1 0
27 13 1 0
M END
> <ligand_id> (1693)
GYP_1GIC_B_238
> <dft_energy> (1693)
-456187.77248118736
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
-1.2172 -0.9106 0.5817 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5370 0.5952 0.6152 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5253 1.3369 -0.2676 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8954 0.9868 0.1821 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0756 -0.5362 0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4631 -0.9665 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 -2.7584 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8196 -1.4479 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0180 1.3187 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4678 -2.0497 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6586 -0.4884 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5291 -3.1564 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2698 -3.2276 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0124 0.3160 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6403 2.9101 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5634 2.5263 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 0.2535 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 1 0
8 1 1 0
9 2 1 0
10 3 1 0
11 4 1 0
12 5 1 0
12 1 1 0
13 6 1 0
1 14 1 1
2 15 1 1
3 16 1 6
4 17 1 1
5 18 1 6
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 7 1 0
24 9 1 0
25 10 1 0
26 11 1 0
27 13 1 0
M END
> <ligand_id> (1694)
GYP_1HKD_A_1184
> <dft_energy> (1694)
-456183.69180374104
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
-1.2172 0.9106 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5367 -0.5952 -0.6155 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5253 -1.3367 0.2678 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8954 -0.9866 -0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0757 0.5364 -0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4632 0.9663 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5134 2.7580 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5451 1.3507 0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8508 -0.8516 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6917 -2.7332 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8523 -1.6122 0.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1080 1.1775 -0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4657 0.6700 0.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8194 1.4480 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4551 -0.9630 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6622 -1.0104 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0181 -1.3186 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 0.8548 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 2.0495 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 0.4878 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7339 2.9557 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5292 3.1560 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2692 3.2275 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0130 -0.3161 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6403 -2.9098 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 -2.5261 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 -0.2534 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 1 0
8 1 1 0
9 2 1 0
10 3 1 0
11 4 1 0
12 5 1 0
12 1 1 0
13 6 1 0
1 14 1 6
2 15 1 6
3 16 1 1
4 17 1 6
5 18 1 1
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 7 1 0
24 9 1 0
25 10 1 0
26 11 1 0
27 13 1 0
M END
> <ligand_id> (1695)
GYP_1LOA_A_182
> <dft_energy> (1695)
-456190.9776253358
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
-1.2174 0.9103 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5368 -0.5955 -0.6151 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5249 -1.3371 0.2676 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8957 -0.9865 -0.1821 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0755 0.5365 -0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4629 0.9671 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5142 2.7583 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5452 1.3509 0.7082 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8506 -0.8521 -0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6910 -2.7337 0.1777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 -1.6119 0.6375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1077 1.1773 -0.9370 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 0.6706 0.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8198 1.4473 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4557 -0.9634 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6615 -1.0113 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 -1.3184 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9593 0.8548 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4674 2.0503 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 0.4891 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5305 3.1567 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2710 3.2268 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 2.9565 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0124 -0.3164 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6396 -2.9105 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 -2.5260 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3531 -0.2528 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 1 0
8 1 1 0
9 2 1 0
10 3 1 0
11 4 1 0
12 5 1 0
12 1 1 0
13 6 1 0
1 14 1 6
2 15 1 6
3 16 1 1
4 17 1 6
5 18 1 1
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 7 1 0
24 9 1 0
25 10 1 0
26 11 1 0
27 13 1 0
M END
> <ligand_id> (1696)
GYP_1N3O_A_1001
> <dft_energy> (1696)
-456191.46208336
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
1.2170 -0.9108 -0.5817 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5370 0.5949 -0.6153 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5255 1.3367 0.2678 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8951 0.9870 -0.1824 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0757 -0.5360 -0.1174 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4633 -0.9661 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 -2.7586 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5443 -1.3512 0.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8510 0.8510 -0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6926 2.7332 0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8522 1.6129 0.6368 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4653 -0.6697 0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 -1.4482 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4557 0.9628 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6618 1.0101 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0173 1.3188 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9596 -0.8542 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4681 -2.0493 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 -0.4878 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5291 -3.1566 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2705 -3.2277 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7292 -2.9566 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0127 0.3155 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6413 2.9093 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5630 2.5268 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3532 0.2539 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 1 0
8 1 1 0
9 2 1 0
10 3 1 0
11 4 1 0
12 5 1 0
12 1 1 0
13 6 1 0
1 14 1 6
2 15 1 6
3 16 1 1
4 17 1 6
5 18 1 1
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 7 1 0
24 9 1 0
25 10 1 0
26 11 1 0
27 13 1 0
M END
> <ligand_id> (1697)
GYP_1WS4_A_501
> <dft_energy> (1697)
-456186.5297203257
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
1.2172 -0.9105 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5365 0.5954 -0.6155 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5250 1.3369 0.2677 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8956 0.9866 -0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0758 -0.5364 -0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.5148 -2.7579 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5451 -1.3506 0.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8506 0.8520 -0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6914 2.7335 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8526 1.6120 0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.8195 -1.4477 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4550 0.9631 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6617 1.0107 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6588 -0.4878 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5315 -3.1570 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2724 -3.2264 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 -2.9556 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0127 0.3163 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6400 2.9101 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5637 2.5259 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3536 0.2526 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 1 0
8 1 1 0
9 2 1 0
10 3 1 0
11 4 1 0
12 5 1 0
12 1 1 0
13 6 1 0
1 14 1 6
2 15 1 6
3 16 1 1
4 17 1 6
5 18 1 1
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 7 1 0
24 9 1 0
25 10 1 0
26 11 1 0
27 13 1 0
M END
> <ligand_id> (1698)
GYP_3R52_C_200
> <dft_energy> (1698)
-456186.2618947351
$$$$
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
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2.5607 -1.3584 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2953 -2.9749 -0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (1699)
GYQ_6HZU_B_1201
> <dft_energy> (1699)
-773098.416846937
$$$$
RDKit 3D
43 43 0 0 0 0 0 0 0 0999 V2000
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0.5914 0.4698 -1.3106 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8291 1.0780 -1.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5427 0.9562 -0.0907 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8872 1.6761 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5227 1.8874 0.9686 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7318 -0.5244 0.2555 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4063 -0.6431 1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3725 -1.2375 0.3312 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.2931 -1.5093 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1579 0.6397 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 1.4417 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7090 2.6580 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5202 1.0930 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5110 1.0490 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3205 -1.0066 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2781 -1.5575 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7637 -0.7664 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7786 -2.9801 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6063 2.3148 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9986 1.8069 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7475 3.3468 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2912 2.0137 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7603 2.1053 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 -0.1734 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6381 -0.2071 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7124 -0.2528 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 2 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 8 1 0
12 11 1 0
13 11 1 0
13 5 1 0
14 13 1 0
15 6 1 0
16 15 1 0
17 16 2 0
18 16 1 0
19 18 1 0
20 19 1 0
21 20 1 0
22 3 1 0
23 3 1 0
24 3 1 0
25 4 1 0
5 26 1 6
6 27 1 6
8 28 1 1
29 9 1 0
30 9 1 0
31 10 1 0
11 32 1 6
33 12 1 0
13 34 1 1
35 14 1 0
36 18 1 0
37 19 1 0
38 19 1 0
39 20 1 0
40 20 1 0
41 21 1 0
42 21 1 0
43 21 1 0
M END
> <ligand_id> (1700)
GYU_4AML_B_1172
> <dft_energy> (1700)
-694903.1701951749
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
-0.1011 1.0929 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3941 2.2967 -0.1989 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.7246 2.1305 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6068 3.1404 -0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8336 -1.3739 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6611 1.3409 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9107 -1.0509 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7127 -3.8667 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1618 -2.3396 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6931 -3.0368 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 2 0
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9 8 2 0
9 6 1 0
10 7 1 0
11 8 1 0
12 5 1 0
13 9 1 0
14 12 1 0
15 11 2 0
16 15 1 0
16 13 2 0
17 14 1 0
18 10 1 0
19 10 1 0
20 11 1 0
21 12 1 0
22 12 1 0
23 13 1 0
24 14 1 0
25 14 1 0
26 15 1 0
27 16 1 0
28 17 1 0
29 17 1 0
30 17 1 0
M END
> <ligand_id> (1701)
H05_4CWF_A_1224
> <dft_energy> (1701)
-463988.52513794205
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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2.8308 1.0215 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6232 1.3440 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3524 2.4535 0.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 0.1955 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1874 -1.1122 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5518 0.4178 0.8535 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3363 -2.1418 0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5017 -0.6398 0.7906 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.2960 -1.5196 -0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8707 1.8239 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4132 1.3853 0.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7042 -2.2299 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6041 -2.7839 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7201 0.7236 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0517 2.0291 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4731 1.4095 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6877 1.7679 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 11 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 3 1 0
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20 10 1 0
11 21 1 1
22 12 1 0
23 12 1 0
13 24 1 6
25 14 1 0
15 26 1 6
27 16 1 0
28 16 1 0
29 16 1 0
30 17 1 0
M END
> <ligand_id> (1702)
H2B_1TG2_A_426
> <dft_energy> (1702)
-533886.3520994983
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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-0.3348 2.1420 0.2159 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.7057 2.2268 2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6058 2.7828 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5992 0.8243 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7154 -0.7239 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4657 -1.4087 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3691 -2.7604 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6889 -1.7693 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 8 1 0
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12 11 1 0
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13 11 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 3 1 0
19 4 1 0
20 10 1 0
11 21 1 1
22 12 1 0
23 12 1 0
13 24 1 6
25 14 1 0
15 26 1 6
27 16 1 0
28 16 1 0
29 16 1 0
30 17 1 0
M END
> <ligand_id> (1703)
H2B_4CX1_A_600
> <dft_energy> (1703)
-533883.3249345145
$$$$
RDKit 3D
25 27 0 0 0 0 0 0 0 0999 V2000
2.2444 -1.1355 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3778 -0.9945 -1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4001 0.6465 0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3070 -0.1142 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3685 0.2936 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4397 1.3108 1.0536 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7021 1.0307 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4845 1.8544 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9418 0.5831 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9330 0.6975 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 -0.5773 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7984 2.2423 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 2.7274 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 -3.3108 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7760 -1.9872 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 4 1 0
5 1 2 0
6 5 1 0
7 6 1 0
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9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 8 1 0
14 13 1 0
15 14 2 0
16 15 1 0
16 12 1 0
17 1 1 0
18 2 1 0
19 3 1 0
20 6 1 0
21 6 1 0
22 7 1 0
23 10 1 0
24 15 1 0
25 16 1 0
M END
> <ligand_id> (1704)
H35_2UY5_A_1313
> <dft_energy> (1704)
-461833.954637002
$$$$
RDKit 3D
25 27 0 0 0 0 0 0 0 0999 V2000
-2.4926 0.8864 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1209 -0.2427 -1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8237 1.1642 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2305 -2.0831 -0.1237 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3156 1.8346 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2436 0.5661 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0665 2.0664 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 2.8256 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4980 2.0005 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 -1.3688 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 -3.4012 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
5 4 1 0
5 1 2 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 8 1 0
14 13 1 0
15 14 1 0
16 15 2 0
16 12 1 0
17 1 1 0
18 2 1 0
19 3 1 0
20 6 1 0
21 6 1 0
22 7 1 0
23 10 1 0
24 14 1 0
25 15 1 0
M END
> <ligand_id> (1705)
H35_3T4S_B_400
> <dft_energy> (1705)
-461825.4405663899
$$$$
RDKit 3D
25 27 0 0 0 0 0 0 0 0999 V2000
2.2450 -1.1325 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3814 -0.9933 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4041 0.6449 0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3681 0.2946 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9317 0.6986 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7889 -0.5766 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7976 2.2428 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9372 2.7266 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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6 5 1 0
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11 10 2 0
12 11 1 0
13 12 2 0
13 8 1 0
14 13 1 0
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16 15 1 0
16 12 1 0
17 1 1 0
18 2 1 0
19 3 1 0
20 6 1 0
21 6 1 0
22 7 1 0
23 10 1 0
24 15 1 0
25 16 1 0
M END
> <ligand_id> (1706)
H35_4JHH_A_201
> <dft_energy> (1706)
-461833.81436215993
$$$$
RDKit 3D
44 48 0 0 0 0 0 0 0 0999 V2000
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0.1596 1.1038 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6163 1.9049 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9796 0.0930 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7170 -0.5425 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0856 0.6513 2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
5 3 2 0
6 5 1 0
8 6 1 0
9 8 2 0
10 8 1 0
11 10 1 0
11 7 2 0
12 7 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 6 2 0
16 1 1 0
18 17 1 0
18 4 1 0
19 4 2 0
20 19 1 0
20 1 1 0
21 20 2 0
21 18 1 0
22 9 1 0
22 5 1 0
23 12 1 0
23 10 2 0
24 14 1 0
25 24 2 0
26 25 1 0
27 26 2 0
27 15 1 0
28 2 1 0
29 3 1 0
30 9 1 0
31 11 1 0
32 13 1 0
33 13 1 0
34 15 1 0
35 17 1 0
36 17 1 0
37 17 1 0
38 19 1 0
39 21 1 0
40 23 1 0
41 24 1 0
42 25 1 0
43 26 1 0
44 27 1 0
M END
> <ligand_id> (1707)
H3E_6I5I_A_501
> <dft_energy> (1707)
-728055.3657746391
$$$$
RDKit 3D
44 47 0 0 0 0 0 0 0 0999 V2000
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-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
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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
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-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
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-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
> <ligand_id> (1708)
H3H_6I5K_C_504
> <dft_energy> (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
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-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
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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
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-1.6035 -3.9805 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
> <ligand_id> (1709)
H3N_6I5H_A_507
> <dft_energy> (1709)
-754395.2078632902
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
0.1134 -2.8121 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4040 0.0223 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 0.9403 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 -0.0801 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3108 0.1326 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4778 0.8822 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2277 -0.7295 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4928 0.1866 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2423 -1.4357 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8861 -1.5873 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0321 -2.0082 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5099 2.1980 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6965 2.2022 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
6 2 2 0
7 3 1 0
8 4 2 0
9 5 1 0
10 3 2 0
10 2 1 0
11 5 2 0
11 4 1 0
12 7 2 0
12 6 1 0
13 9 2 0
13 8 1 0
14 13 1 0
14 12 1 0
14 1 1 0
15 10 1 0
16 11 1 0
17 1 1 0
18 1 1 0
19 1 1 0
20 2 1 0
21 3 1 0
22 4 1 0
23 5 1 0
24 6 1 0
25 7 1 0
26 8 1 0
27 9 1 0
28 14 1 0
29 15 1 0
30 16 1 0
M END
> <ligand_id> (1710)
H48_6I64_A_501
> <dft_energy> (1710)
-434775.0471478927
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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2.9497 0.1284 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3920 1.2587 -0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 1.2645 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5764 2.3343 0.8624 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1857 -1.1110 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5357 -2.2982 0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 -1.0669 0.8442 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.0108 0.9649 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3631 2.4866 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6875 1.9909 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3902 2.0955 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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8 1 1 0
9 7 1 0
10 8 1 0
11 9 1 0
12 11 1 0
12 10 1 0
13 11 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 3 1 0
19 3 1 0
20 4 1 0
21 9 1 0
22 10 1 0
11 23 1 1
24 12 1 0
25 12 1 0
13 26 1 6
27 14 1 0
15 28 1 1
29 16 1 0
30 16 1 0
31 16 1 0
32 17 1 0
M END
> <ligand_id> (1711)
H4B_1J8U_A_429
> <dft_energy> (1711)
-534668.0310840036
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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1.1835 -1.1121 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9720 0.6306 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4968 -1.4776 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7228 0.6262 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 1.9912 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9975 0.9702 -2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3481 2.4926 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 2.0960 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 2 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 7 2 0
8 1 1 0
9 7 1 0
10 8 1 0
11 9 1 0
12 11 1 0
12 10 1 0
13 11 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 3 1 0
19 3 1 0
20 4 1 0
21 9 1 0
22 10 1 0
11 23 1 1
24 12 1 0
25 12 1 0
13 26 1 6
27 14 1 0
15 28 1 1
29 16 1 0
30 16 1 0
31 16 1 0
32 17 1 0
M END
> <ligand_id> (1712)
H4B_1LZX_B_1760
> <dft_energy> (1712)
-534667.2715225299
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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1.6730 1.9932 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0
12 10 1 0
13 11 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 3 1 0
19 3 1 0
20 4 1 0
21 9 1 0
22 10 1 0
11 23 1 6
24 12 1 0
25 12 1 0
13 26 1 1
27 14 1 0
15 28 1 6
29 16 1 0
30 16 1 0
31 16 1 0
32 17 1 0
M END
> <ligand_id> (1713)
H4B_1ZZS_A_760
> <dft_energy> (1713)
-534667.7029443001
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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1.1385 1.2632 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5782 2.3332 0.8675 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1835 -1.1120 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5647 -0.2413 1.5813 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5330 -2.2990 0.1657 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.7984 2.1640 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9716 0.6314 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3502 2.4913 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3877 2.0959 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0
12 10 1 0
13 11 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 3 1 0
19 3 1 0
20 4 1 0
21 9 1 0
22 10 1 0
11 23 1 1
24 12 1 0
25 12 1 0
13 26 1 6
27 14 1 0
15 28 1 1
29 16 1 0
30 16 1 0
31 16 1 0
32 17 1 0
M END
> <ligand_id> (1714)
H4B_1ZZU_B_761
> <dft_energy> (1714)
-534667.5690586686
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
2.3676 -1.0329 -0.4659 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 0.1273 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1234 0.2557 -1.1999 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3897 1.2568 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1366 1.2621 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5759 2.3318 0.8702 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6218 -0.0367 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1827 -1.1128 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5660 -0.2440 1.5820 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5327 -2.3001 0.1656 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -1.0672 0.8427 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8238 -2.4382 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8955 -0.4351 -0.5193 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6390 -1.3374 -1.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6852 0.8969 -0.3696 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6712 1.6402 -1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2731 1.7194 0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7282 1.0227 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5787 -0.6167 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7956 2.1643 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9731 0.6281 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9047 -3.0014 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4022 -1.1998 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
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20 4 1 0
21 9 1 0
22 10 1 0
11 23 1 1
24 12 1 0
25 12 1 0
13 26 1 6
27 14 1 0
15 28 1 1
29 16 1 0
30 16 1 0
31 16 1 0
32 17 1 0
M END
> <ligand_id> (1715)
H4B_3E65_A_902
> <dft_energy> (1715)
-534674.1843592338
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
2.3715 -1.0317 -0.4653 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9494 0.1285 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1290 0.2560 -1.1973 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3920 1.2588 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1381 1.2646 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5764 2.3343 0.8628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6239 -0.0341 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1857 -1.1110 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 -0.2410 1.5804 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5359 -2.2983 0.1657 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 -1.0668 0.8442 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8197 -2.4372 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8976 -0.4364 -0.5172 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6391 -1.3413 -1.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6926 1.6325 -1.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2755 1.7187 0.6875 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7334 1.0226 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5848 -0.6169 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7978 2.1660 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9709 0.6316 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9092 -3.0013 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3979 -1.2002 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0107 0.9645 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3639 2.4859 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3907 2.0955 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 1 1 0
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12 11 1 0
12 10 1 0
13 11 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 3 1 0
19 3 1 0
20 4 1 0
21 9 1 0
22 10 1 0
11 23 1 1
24 12 1 0
25 12 1 0
13 26 1 6
27 14 1 0
15 28 1 1
29 16 1 0
30 16 1 0
31 16 1 0
32 17 1 0
M END
> <ligand_id> (1716)
H4B_3E7G_C_2902
> <dft_energy> (1716)
-534669.0919482246
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
-2.3701 1.0318 -0.4652 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9476 -0.1287 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1368 -1.2635 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5749 -2.3329 0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6230 0.0354 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1847 1.1118 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5646 0.2431 1.5812 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5352 2.2993 0.1658 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4983 1.0676 0.8430 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8211 2.4381 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8961 0.4358 -0.5185 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6378 1.3393 -1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6892 -0.8939 -0.3666 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6831 -1.6364 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2750 -1.7181 0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.9724 -0.6292 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 3.0014 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3997 1.2009 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8126 2.9544 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3978 3.0317 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4954 1.4787 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7235 -0.6234 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3530 -2.4910 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 1 1 0
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12 11 1 0
12 10 1 0
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14 13 1 0
15 13 1 0
16 15 1 0
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18 3 1 0
19 3 1 0
20 4 1 0
21 9 1 0
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11 23 1 1
24 12 1 0
25 12 1 0
13 26 1 6
27 14 1 0
15 28 1 1
29 16 1 0
30 16 1 0
31 16 1 0
32 17 1 0
M END
> <ligand_id> (1717)
H4B_4D1O_B_1481
> <dft_energy> (1717)
-534668.3160198773
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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-2.9472 0.1279 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5767 2.3333 -0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6230 -0.0352 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1841 -1.1118 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5647 -0.2420 -1.5815 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5341 -2.2991 -0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 -1.0665 -0.8437 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8217 -2.4374 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8959 -0.4357 0.5183 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6372 -1.3397 1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6891 0.8940 0.3676 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6829 1.6355 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2749 1.7189 -0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7304 1.0223 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7967 2.1651 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8123 -2.9522 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3990 -3.0320 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 -0.2491 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4946 -1.4796 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7233 0.6236 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3533 2.4898 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6769 1.9930 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9987 0.9687 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 2.0956 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 2 1 0
5 4 1 0
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8 1 1 0
9 7 1 0
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12 11 1 0
12 10 1 0
13 11 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 3 1 0
19 3 1 0
20 4 1 0
21 9 1 0
22 10 1 0
11 23 1 6
24 12 1 0
25 12 1 0
13 26 1 1
27 14 1 0
15 28 1 6
29 16 1 0
30 16 1 0
31 16 1 0
32 17 1 0
M END
> <ligand_id> (1718)
H4B_4D7I_A_902
> <dft_energy> (1718)
-534667.9332764274
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
2.3693 -1.0325 -0.4659 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9476 0.1276 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1261 0.2552 -1.1989 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3911 1.2575 -0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1377 1.2632 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 2.3330 0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6228 -0.0354 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 -1.1120 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5647 -0.2424 1.5812 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5341 -2.2993 0.1656 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4988 -1.0668 0.8436 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8220 -2.4376 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8969 -0.4356 -0.5181 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7970 2.1649 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9719 0.6300 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 -3.0012 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 1 1 0
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12 11 1 0
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15 13 1 0
16 15 1 0
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20 4 1 0
21 9 1 0
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11 23 1 1
24 12 1 0
25 12 1 0
13 26 1 6
27 14 1 0
15 28 1 1
29 16 1 0
30 16 1 0
31 16 1 0
32 17 1 0
M END
> <ligand_id> (1719)
H4B_5FVV_A_760
> <dft_energy> (1719)
-534668.2070863122
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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2.9470 -0.1270 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1251 -0.2545 1.2001 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.1834 1.1121 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4966 1.4778 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7228 -0.6262 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 -0.9693 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3493 -2.4914 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6736 -1.9920 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3880 -2.0961 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 2 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 7 2 0
8 1 1 0
9 7 1 0
10 8 1 0
11 9 1 0
12 11 1 0
12 10 1 0
13 11 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 3 1 0
19 3 1 0
20 4 1 0
21 9 1 0
22 10 1 0
11 23 1 6
24 12 1 0
25 12 1 0
13 26 1 1
27 14 1 0
15 28 1 6
29 16 1 0
30 16 1 0
31 16 1 0
32 17 1 0
M END
> <ligand_id> (1720)
H4B_5UO1_B_802
> <dft_energy> (1720)
-534668.382991905
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
2.3698 -1.0320 -0.4654 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9476 0.1283 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1259 0.2562 -1.1995 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3910 1.2582 -0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1376 1.2637 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5763 2.3334 0.8661 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6232 -0.0350 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1846 -1.1116 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5644 -0.2420 1.5813 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5349 -2.2990 0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4982 -1.0669 0.8438 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8211 -2.4375 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8961 -0.4358 -0.5181 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6373 -1.3399 -1.3079 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6899 0.8934 -0.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6856 1.6347 -1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2749 1.7188 0.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7305 1.0233 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5815 -0.6164 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7967 2.1656 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9719 0.6305 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9075 -3.0010 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3995 -1.1998 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 -2.9530 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 -3.0317 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9815 -0.2486 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4948 -1.4796 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7236 0.6227 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6801 1.9927 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0019 0.9674 -2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3564 2.4886 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 2.0953 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 2 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 7 2 0
8 1 1 0
9 7 1 0
10 8 1 0
11 9 1 0
12 11 1 0
12 10 1 0
13 11 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 3 1 0
19 3 1 0
20 4 1 0
21 9 1 0
22 10 1 0
11 23 1 1
24 12 1 0
25 12 1 0
13 26 1 6
27 14 1 0
15 28 1 1
29 16 1 0
30 16 1 0
31 16 1 0
32 17 1 0
M END
> <ligand_id> (1721)
H4B_6CIC_A_802
> <dft_energy> (1721)
-534674.174053522
$$$$
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
> <ligand_id> (1722)
H5E_6I79_B_302
> <dft_energy> (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
> <ligand_id> (1723)
H5V_6DO2_B_501
> <dft_energy> (1723)
-619675.5479085924
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
-0.8381 -0.3351 -0.6280 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4400 1.1368 -0.7882 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0926 1.3286 -0.7604 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6598 0.9086 0.6088 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2077 -0.5111 0.9550 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0181 -1.0998 0.3145 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3906 -1.5092 -0.0997 N 0 0 2 0 0 0 0 0 0 0 0 0
1.7468 0.5633 -1.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 1.7912 1.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 1.9536 0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3939 -0.5452 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0386 0.4911 0.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6314 -1.7127 0.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9232 -2.8306 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8729 -0.8350 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8169 1.4857 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3119 2.3966 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7585 0.9151 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4855 -0.8199 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5237 -1.8964 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6923 -1.0722 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 0.8576 -2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 2.0221 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9173 1.6451 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0118 -2.7966 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5362 -3.1991 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 -3.5147 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
6 1 1 0
7 6 1 0
7 5 1 0
8 3 1 0
9 4 1 0
10 2 1 0
11 1 1 0
12 11 2 0
13 11 1 0
14 7 1 0
1 15 1 6
2 16 1 6
3 17 1 6
4 18 1 6
5 19 1 1
6 20 1 1
7 21 1 6
22 8 1 0
23 9 1 0
24 10 1 0
25 14 1 0
26 14 1 0
27 14 1 0
M CHG 2 7 1 13 -1
M END
> <ligand_id> (1724)
H6B_6I6X_B_910
> <dft_energy> (1724)
-466872.8416903338
$$$$
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
> <ligand_id> (1725)
H7J_2H7J_B_300
> <dft_energy> (1725)
-745075.6376611721
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
4.6632 0.5073 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1728 0.5318 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 -0.5593 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9567 -0.6267 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1473 0.5148 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3391 -1.8752 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0377 -1.9945 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8345 -0.8629 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1884 -0.9772 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 0.4054 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1168 1.4611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5969 2.7654 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0390 -0.5129 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0503 1.0223 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0486 1.0264 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7351 1.5205 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9003 -1.5258 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6098 1.4876 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 -2.7682 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5162 -2.9607 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5595 -0.0842 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9930 2.9560 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4613 3.4280 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 2.9563 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 4 1 0
7 6 2 0
8 7 1 0
9 8 1 0
10 8 2 0
10 5 1 0
11 10 1 0
12 11 1 0
13 1 1 0
14 1 1 0
15 1 1 0
16 2 1 0
17 3 1 0
18 5 1 0
19 6 1 0
20 7 1 0
21 9 1 0
22 12 1 0
23 12 1 0
24 12 1 0
M END
> <ligand_id> (1726)
H7Y_5FXD_A_601
> <dft_energy> (1726)
-338276.4320896801
$$$$
RDKit 3D
37 41 0 0 0 0 0 0 0 0999 V2000
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2.4327 1.2763 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
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29 13 1 0
30 13 1 0
31 16 1 0
32 16 1 0
33 18 1 0
34 19 1 0
35 22 1 0
36 24 1 0
37 24 1 0
M END
> <ligand_id> (1727)
HAJ_4CWR_A_1224
> <dft_energy> (1727)
-740400.7647134863
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
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0.9045 -0.4373 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2528 0.7279 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 3 2 0
14 1 1 0
15 1 1 0
2 16 1 1
17 4 1 0
18 5 1 0
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22 7 1 0
23 7 1 0
24 8 1 0
25 10 1 0
26 11 1 0
27 12 1 0
M END
> <ligand_id> (1728)
HAR_3HSN_B_1770
> <dft_energy> (1728)
-428068.6527737342
$$$$
RDKit 3D
38 39 0 0 0 0 0 0 0 0999 V2000
4.6030 0.4958 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
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28 10 1 0
29 11 1 0
30 11 1 0
31 12 1 0
32 12 1 0
33 15 1 0
34 16 1 0
35 18 1 0
36 19 1 0
37 19 1 0
38 19 1 0
M END
> <ligand_id> (1729)
HAU_4BDI_A_1516
> <dft_energy> (1729)
-539834.631421925
$$$$
RDKit 3D
61 66 0 0 0 0 0 0 0 0999 V2000
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55 26 1 0
56 31 1 0
57 32 1 0
58 32 1 0
59 34 1 0
60 36 1 0
61 38 1 0
M END
> <ligand_id> (1730)
HAW_6IBZ_A_503
> <dft_energy> (1730)
-1263756.4643459497
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
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6 1 1 0
8 7 1 0
9 8 1 0
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11 10 1 0
11 7 1 0
12 10 1 0
13 12 1 0
13 7 1 0
13 14 1 6
15 13 1 0
15 1 1 0
16 15 2 0
18 17 2 0
18 12 1 0
19 18 1 0
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21 20 1 0
22 21 2 0
22 17 1 0
23 2 1 0
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29 8 1 0
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10 33 1 1
34 11 1 0
35 11 1 0
12 36 1 6
37 14 1 0
38 14 1 0
39 17 1 0
40 19 1 0
41 20 1 0
42 21 1 0
43 22 1 0
M END
> <ligand_id> (1731)
HBC_1JGU_H_3001
> <dft_energy> (1731)
-568135.6835529791
$$$$
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
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0.0457 1.1829 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9670 2.1129 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 3 1 0
13 5 1 0
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15 9 1 0
16 9 1 0
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M END
> <ligand_id> (1732)
HBD_5MOT_A_401
> <dft_energy> (1732)
-299017.64316769654
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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15 13 1 0
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20 4 1 0
21 9 1 0
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23 10 1 0
11 24 1 1
25 12 1 0
15 26 1 6
27 16 1 0
28 17 1 0
29 17 1 0
30 17 1 0
M END
> <ligand_id> (1733)
HBI_1LRM_A_429
> <dft_energy> (1733)
-533909.9006923236
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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2.2020 1.1948 0.1982 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9375 1.1884 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7320 -1.0980 0.7469 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8463 -0.3185 1.5852 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 -0.4536 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3529 1.7216 0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5836 1.7352 -1.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3763 -0.6396 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1017 -2.9843 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7067 -1.1932 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2543 0.5416 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4291 0.9721 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 2.0913 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5464 1.8591 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0
12 7 1 0
13 11 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 1 0
18 2 1 0
19 2 1 0
20 4 1 0
21 9 1 0
22 10 1 0
23 10 1 0
11 24 1 1
25 12 1 0
15 26 1 6
27 16 1 0
28 17 1 0
29 17 1 0
30 17 1 0
M END
> <ligand_id> (1734)
HBI_2G6N_B_761
> <dft_energy> (1734)
-533910.9247572555
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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-4.7864 -0.3779 -0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4403 -0.1733 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0025 1.0938 0.1092 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6467 1.4223 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3176 2.5756 0.5102 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7839 0.2977 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3084 -0.9607 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4910 -2.0503 -0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 -1.8525 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3507 -0.6658 0.6585 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6115 0.5051 0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 -0.4686 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6148 -0.9078 1.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3621 0.3066 -0.6870 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4763 0.3347 -1.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7532 1.7169 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3801 0.3915 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1344 -0.9398 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7984 1.3422 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2632 -0.2035 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6483 0.7443 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8729 2.2647 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4619 1.6494 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2086 2.2575 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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12 11 1 0
12 7 1 0
13 11 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 1 0
18 2 1 0
19 2 1 0
20 4 1 0
21 9 1 0
22 10 1 0
23 10 1 0
11 24 1 1
25 12 1 0
15 26 1 6
27 16 1 0
28 17 1 0
29 17 1 0
30 17 1 0
M END
> <ligand_id> (1735)
HBI_5JK5_A_503
> <dft_energy> (1735)
-533913.748260344
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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2.2008 -1.1959 -0.1987 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.9422 1.1620 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2960 2.3486 -0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0760 2.4838 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7315 1.0995 -0.7459 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8466 0.3200 -1.5851 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5861 -1.7361 1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6529 3.0003 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2553 -0.5397 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 -0.9693 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4606 -2.0899 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0172 -2.7172 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 -1.8607 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6170 -1.1504 2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 2 0
4 3 1 0
5 4 1 0
6 5 2 0
7 5 1 0
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8 1 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
12 7 1 0
13 11 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 1 0
18 2 1 0
19 2 1 0
20 4 1 0
21 9 1 0
22 10 1 0
23 10 1 0
11 24 1 6
25 12 1 0
15 26 1 1
27 16 1 0
28 17 1 0
29 17 1 0
30 17 1 0
M END
> <ligand_id> (1736)
HBI_5ZFK_A_402
> <dft_energy> (1736)
-533905.6239218183
$$$$
RDKit 3D
43 42 0 0 0 0 0 0 0 0999 V2000
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3.2052 0.9623 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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5 4 1 0
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8 6 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 2 0
13 11 1 0
14 9 1 0
15 14 1 0
16 15 1 0
17 15 1 0
18 15 1 0
19 1 1 0
20 1 1 0
21 1 1 0
22 2 1 0
23 2 1 0
24 3 1 0
25 3 1 0
26 4 1 0
27 4 1 0
28 5 1 0
29 5 1 0
9 30 1 1
31 10 1 0
32 10 1 0
33 14 1 0
34 14 1 0
35 16 1 0
36 16 1 0
37 16 1 0
38 17 1 0
39 17 1 0
40 17 1 0
41 18 1 0
42 18 1 0
43 18 1 0
M CHG 2 13 -1 15 1
M END
> <ligand_id> (1737)
HC5_2H3W_B_1702
> <dft_energy> (1737)
-543830.5921926636
$$$$
RDKit 3D
56 59 0 0 0 0 0 0 0 0999 V2000
3.2043 -1.6126 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6009 0.8159 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4057 0.8262 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8112 2.1061 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3869 2.2906 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5107 1.0898 0.4992 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.2180 -0.2150 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1133 0.0068 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3653 -1.6954 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7487 -0.5967 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4530 -2.5256 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1586 -1.3986 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
10 5 1 0
10 1 1 0
12 11 1 0
12 9 1 0
13 11 1 0
14 13 1 0
14 8 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 13 1 0
13 18 1 1
10 19 1 1
20 17 1 0
21 20 1 0
22 3 2 0
23 12 1 0
17 24 1 6
25 20 2 0
26 21 1 0
27 1 1 0
28 1 1 0
29 2 1 0
30 2 1 0
31 4 1 0
32 6 1 0
33 6 1 0
34 7 1 0
35 7 1 0
8 36 1 1
9 37 1 6
38 11 1 0
39 11 1 0
12 40 1 6
14 41 1 6
42 15 1 0
43 15 1 0
44 16 1 0
45 16 1 0
46 18 1 0
47 18 1 0
48 18 1 0
49 19 1 0
50 19 1 0
51 19 1 0
52 21 1 0
53 21 1 0
54 23 1 0
55 24 1 0
56 26 1 0
M END
> <ligand_id> (1738)
HCY_2V95_A_1375
> <dft_energy> (1738)
-750028.7233219252
$$$$
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
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-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
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3.0179 0.3518 2.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (1739)
HCY_5HGC_A_501
> <dft_energy> (1739)
-750035.863962444
$$$$
RDKit 3D
56 59 0 0 0 0 0 0 0 0999 V2000
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1.1907 1.1899 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2270 0.0548 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8044 2.0619 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1383 1.1224 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 2.2501 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6760 -1.2536 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3424 -3.3719 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6678 -2.6965 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4295 -2.6505 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8540 -2.2854 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2180 0.2147 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 -0.7696 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 0.9651 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3664 1.6973 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7489 0.5976 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1130 -0.0044 2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9854 1.9855 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1182 0.9004 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 2.5251 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 -0.9013 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1592 1.3982 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
10 5 1 0
10 1 1 0
12 11 1 0
12 9 1 0
13 11 1 0
14 13 1 0
14 8 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 13 1 0
13 18 1 1
10 19 1 1
20 17 1 0
21 20 1 0
22 3 2 0
23 12 1 0
17 24 1 6
25 20 2 0
26 21 1 0
27 1 1 0
28 1 1 0
29 2 1 0
30 2 1 0
31 4 1 0
32 6 1 0
33 6 1 0
34 7 1 0
35 7 1 0
8 36 1 1
9 37 1 6
38 11 1 0
39 11 1 0
12 40 1 6
14 41 1 6
42 15 1 0
43 15 1 0
44 16 1 0
45 16 1 0
46 18 1 0
47 18 1 0
48 18 1 0
49 19 1 0
50 19 1 0
51 19 1 0
52 21 1 0
53 21 1 0
54 23 1 0
55 24 1 0
56 26 1 0
M END
> <ligand_id> (1740)
HCY_6ITP_A_201
> <dft_energy> (1740)
-750035.1757438942
$$$$
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
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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
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3.0198 0.3521 2.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
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10 9 1 0
10 5 1 0
10 1 1 0
12 11 1 0
12 9 1 0
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14 13 1 0
14 8 1 0
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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
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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
> <ligand_id> (1741)
HCY_6ITQ_A_201
> <dft_energy> (1741)
-750029.8613503636
$$$$
RDKit 3D
56 59 0 0 0 0 0 0 0 0999 V2000
-3.2041 -1.6122 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7252 -1.6672 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1906 -1.1902 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0977 0.5858 0.6148 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1301 -0.0843 -1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0198 0.3524 2.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.4270 2.6500 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7496 -0.5992 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3120 0.8985 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1592 -1.3972 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
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17 16 1 0
17 13 1 0
13 18 1 6
10 19 1 6
20 17 1 0
21 20 1 0
22 3 2 0
23 12 1 0
17 24 1 1
25 20 2 0
26 21 1 0
27 1 1 0
28 1 1 0
29 2 1 0
30 2 1 0
31 4 1 0
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33 6 1 0
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8 36 1 6
9 37 1 1
38 11 1 0
39 11 1 0
12 40 1 1
14 41 1 1
42 15 1 0
43 15 1 0
44 16 1 0
45 16 1 0
46 18 1 0
47 18 1 0
48 18 1 0
49 19 1 0
50 19 1 0
51 19 1 0
52 21 1 0
53 21 1 0
54 23 1 0
55 24 1 0
56 26 1 0
M END
> <ligand_id> (1742)
HCY_6NWL_A_301
> <dft_energy> (1742)
-750036.1658791886
$$$$
RDKit 3D
19 19 0 0 0 0 0 0 0 0999 V2000
2.3528 0.0770 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5605 1.0021 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 2 1 0
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14 6 1 0
15 7 1 0
16 8 1 0
17 10 1 0
18 11 1 0
19 11 1 0
M END
> <ligand_id> (1743)
HDH_5H6S_B_601
> <dft_energy> (1743)
-333747.09309713717
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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17 12 1 0
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20 1 1 0
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25 9 1 0
26 11 1 0
27 12 1 0
28 14 1 0
29 15 1 0
30 17 1 0
M END
> <ligand_id> (1744)
HDI_1LJT_A_115
> <dft_energy> (1744)
-515357.8953529159
$$$$
RDKit 3D
40 43 0 0 0 0 0 0 0 0999 V2000
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12 8 1 0
13 1 2 0
15 14 2 0
15 9 1 0
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17 16 2 0
18 17 1 0
20 19 2 0
20 18 1 0
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22 20 1 0
23 18 2 0
23 1 1 0
24 14 1 0
24 13 1 0
25 14 1 0
25 12 2 0
26 11 1 0
26 4 2 0
27 1 1 0
28 3 1 0
29 5 1 0
30 6 1 0
31 7 1 0
32 8 1 0
33 11 1 0
34 12 1 0
35 16 1 0
36 17 1 0
37 22 1 0
38 22 1 0
39 23 1 0
40 24 1 0
M END
> <ligand_id> (1745)
HDT_1OIT_A_1299
> <dft_energy> (1745)
-962754.607258612
$$$$
RDKit 3D
48 52 0 0 0 0 0 0 0 0999 V2000
3.3627 2.6257 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
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42 17 1 0
43 17 1 0
44 19 1 0
45 20 1 0
46 22 1 0
47 23 1 0
48 25 1 0
M END
> <ligand_id> (1746)
HFK_6Q3W_A_402
> <dft_energy> (1746)
-718894.8037333476
$$$$
RDKit 3D
48 51 0 0 0 0 0 0 0 0999 V2000
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47 24 1 0
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M END
> <ligand_id> (1747)
HFN_4PF3_A_1001
> <dft_energy> (1747)
-942252.1217049555
$$$$
RDKit 3D
21 20 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1748)
HGA_1XFG_A_5300
> <dft_energy> (1748)
-381119.93124324654
$$$$
RDKit 3D
21 20 0 0 0 0 0 0 0 0999 V2000
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-1.5810 1.5910 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
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9 2 1 0
10 9 1 0
11 9 2 0
12 10 1 0
13 1 1 0
14 1 1 0
2 15 1 6
16 3 1 0
17 3 1 0
18 4 1 0
19 4 1 0
20 7 1 0
21 8 1 0
M END
> <ligand_id> (1749)
HGA_5TV7_B_301
> <dft_energy> (1749)
-381116.1045679624
$$$$
RDKit 3D
56 59 0 0 0 0 0 0 0 0999 V2000
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0.3472 2.0262 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3145 3.3686 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 2.4980 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3340 1.1103 3.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0715 0.6364 3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 1.5024 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2339 -2.0034 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5532 -3.5460 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8996 -3.5935 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8077 1.7804 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 2 0
5 4 1 0
8 7 1 0
10 9 1 0
11 9 1 0
12 11 2 0
13 12 1 0
14 5 2 0
14 1 1 0
16 15 1 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 17 1 0
23 3 1 0
24 12 1 0
24 8 1 0
25 24 1 0
25 9 2 0
26 13 1 0
26 6 2 0
27 6 1 0
27 5 1 0
28 15 1 0
28 14 1 0
28 6 1 0
29 23 1 0
30 13 2 0
31 16 1 0
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33 1 1 0
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42 10 1 0
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44 11 1 0
45 15 1 0
46 15 1 0
16 47 1 6
48 18 1 0
49 19 1 0
50 20 1 0
51 21 1 0
52 22 1 0
53 27 1 0
54 29 1 0
55 29 1 0
56 31 1 0
M END
> <ligand_id> (1750)
HGJ_6DXG_A_402
> <dft_energy> (1750)
-907474.7627644817
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
1.1522 0.0005 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4923 1.3407 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5043 -1.4217 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2246 2.0286 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
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12 8 1 0
13 10 1 0
14 11 2 0
15 12 1 0
16 14 1 0
16 13 2 0
17 16 1 0
18 4 1 0
19 7 1 0
20 8 1 0
21 9 1 0
22 10 1 0
23 11 1 0
24 13 1 0
25 14 1 0
26 15 1 0
27 17 1 0
M END
> <ligand_id> (1751)
HH6_4EEH_A_301
> <dft_energy> (1751)
-478091.5542897823
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
2.8780 0.8067 -0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 -0.1380 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3113 1.6398 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 8 1 0
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11 10 1 0
12 5 1 0
13 6 1 0
14 7 1 0
8 15 1 6
16 9 1 0
10 17 1 1
18 11 1 0
19 11 1 0
20 1 1 0
M END
> <ligand_id> (1752)
HHA_1U1X_A_401
> <dft_energy> (1752)
-346986.2040738486
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
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0.5370 1.1916 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 1.0706 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7071 1.8693 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 1 1 0
16 5 1 0
17 5 1 0
18 6 1 0
19 6 1 0
20 6 1 0
9 21 1 1
22 10 1 0
23 10 1 0
24 12 1 0
25 12 1 0
26 12 1 0
M CHG 4 2 1 12 1 13 -1 14 -1
M END
> <ligand_id> (1753)
HJ8_6Q54_B_305
> <dft_energy> (1753)
-451227.2059743939
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
1.9134 1.0609 -0.2449 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 -0.9882 0.4003 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 1.1555 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6450 -0.6667 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4506 -0.2224 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2852 -0.2705 -0.2898 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4869 -2.2724 -0.3078 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.9818 -0.3294 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6726 -1.7530 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 18 1 1
19 7 1 0
20 7 1 0
21 10 1 0
22 10 1 0
23 11 1 0
M END
> <ligand_id> (1754)
HJH_6Q60_B_301
> <dft_energy> (1754)
-426565.21652237506
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
-1.1480 1.4647 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1668 0.8213 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6209 1.2240 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2342 -1.1235 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4509 0.1202 -0.4673 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.4918 2.8495 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5604 -2.4021 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 1.4252 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7730 2.1270 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 -1.8617 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3373 -0.8765 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4403 0.3829 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1269 -0.0580 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 2 0
4 1 1 0
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6 3 1 0
7 4 1 0
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9 5 1 0
10 8 1 0
11 10 1 0
11 9 1 0
12 7 2 0
13 7 1 0
14 1 1 0
15 2 1 0
16 3 1 0
17 8 1 0
18 8 1 0
19 9 1 0
20 9 1 0
21 10 1 0
22 10 1 0
23 11 1 0
24 11 1 0
M CHG 2 11 1 13 -1
M END
> <ligand_id> (1755)
HKY_4BVW_A_1080
> <dft_energy> (1755)
-372261.0629480091
$$$$
RDKit 3D
43 43 0 0 0 0 0 0 0 0999 V2000
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2.2054 3.0059 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7617 3.4718 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
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17 16 1 0
17 5 1 0
18 15 1 0
18 7 2 0
18 5 1 0
19 1 1 0
20 2 1 0
21 2 1 0
22 2 1 0
23 4 1 0
24 4 1 0
25 6 1 0
26 6 1 0
27 8 1 0
28 8 1 0
29 9 1 0
30 9 1 0
31 10 1 0
32 10 1 0
33 11 1 0
34 11 1 0
35 12 1 0
36 12 1 0
37 13 1 0
38 13 1 0
15 39 1 1
40 16 1 0
41 16 1 0
42 17 1 0
43 17 1 0
M END
> <ligand_id> (1756)
HL0_3QP8_B_2
> <dft_energy> (1756)
-520566.6550539507
$$$$
RDKit 3D
31 31 0 0 0 0 0 0 0 0999 V2000
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-0.8788 -1.7381 0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7233 -0.1067 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9916 -1.2433 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6820 0.8816 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2714 2.5618 0.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4680 0.5377 0.0849 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6486 1.7358 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0484 1.6898 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9862 0.9460 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6159 -0.5185 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 -1.4130 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3474 -2.8390 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 0.0087 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2770 0.3086 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4305 -0.4506 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9999 1.9150 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4523 0.6820 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4889 1.1128 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4025 2.7163 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 1.2166 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 1.4728 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0027 1.0005 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5849 -0.5926 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2532 -0.9030 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8479 -1.4096 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -1.0276 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4482 -3.4661 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9497 -3.2693 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 -2.8470 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
5 4 1 0
5 2 1 0
6 4 1 0
8 6 1 0
8 2 1 0
8 1 1 0
9 7 2 0
9 1 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 1 1 0
16 4 1 0
17 4 1 0
18 6 1 0
19 6 1 0
8 20 1 1
21 10 1 0
22 10 1 0
23 11 1 0
24 11 1 0
25 12 1 0
26 12 1 0
27 13 1 0
28 13 1 0
29 14 1 0
30 14 1 0
31 14 1 0
M END
> <ligand_id> (1757)
HL6_3QP1_A_1
> <dft_energy> (1757)
-421823.873284553
$$$$
RDKit 3D
31 31 0 0 0 0 0 0 0 0999 V2000
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1.7067 0.9409 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8780 1.7351 0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 0.1069 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9907 1.2422 0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6813 -0.8806 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2730 -2.5613 0.7609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4677 -0.5392 0.0835 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6498 -1.7358 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0497 -1.6894 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 -0.9437 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6145 0.5203 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 1.4145 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3424 2.8400 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 -0.0103 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2769 -0.3101 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4292 0.4529 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 -1.9141 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4509 -0.6786 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 -1.1163 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4046 -2.7158 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0512 -1.2174 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9724 -1.4700 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0032 -0.9971 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5836 0.5933 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2517 0.9061 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8448 1.4124 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2155 1.0278 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9443 3.2714 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3024 2.8466 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4422 3.4669 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
5 4 1 0
5 2 1 0
6 4 1 0
8 6 1 0
8 2 1 0
8 1 1 0
9 7 2 0
9 1 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 1 1 0
16 4 1 0
17 4 1 0
18 6 1 0
19 6 1 0
8 20 1 1
21 10 1 0
22 10 1 0
23 11 1 0
24 11 1 0
25 12 1 0
26 12 1 0
27 13 1 0
28 13 1 0
29 14 1 0
30 14 1 0
31 14 1 0
M END
> <ligand_id> (1758)
HL6_3QP6_A_266
> <dft_energy> (1758)
-421824.62869435403
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
1.9029 -0.3800 0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3023 -1.6551 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2465 -0.1927 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4391 1.1007 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2782 0.7686 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8258 -2.1290 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3868 1.0754 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9517 -0.4346 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1296 -1.6492 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0101 -1.3576 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2022 1.6702 -0.3665 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3396 1.7446 -0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5460 1.4042 0.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8364 -0.6522 0.8325 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4128 -1.7281 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8474 -2.4688 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9551 -0.9808 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3394 1.6330 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 1.0466 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5316 -2.9279 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 -1.4506 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 2.6260 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 3 2 0
5 1 1 0
8 7 1 0
9 6 2 0
9 2 1 0
10 8 2 0
10 6 1 0
11 5 2 0
11 4 1 0
12 7 2 0
13 7 1 0
14 9 1 0
14 8 1 0
15 2 1 0
16 2 1 0
17 3 1 0
18 4 1 0
19 5 1 0
20 6 1 0
21 10 1 0
22 11 1 0
M CHG 2 11 1 13 -1
M END
> <ligand_id> (1759)
HLP_6E1Z_A_401
> <dft_energy> (1759)
-428797.5792921466
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
-4.1892 -0.2154 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 -1.5146 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3321 -1.7350 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4252 -0.6798 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9368 0.6068 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3118 0.8429 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0226 -0.9276 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8248 0.2970 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1985 1.4801 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1276 1.6806 -0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2916 0.2244 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0404 1.2104 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4168 1.1472 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0805 0.0866 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3428 -0.9030 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9636 -0.8355 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4390 0.0583 0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4955 -2.0414 0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5367 -0.1070 0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1166 1.1651 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3872 -2.3197 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9250 -2.7247 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6457 1.8573 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7353 2.4060 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5360 2.0248 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9992 1.9041 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8531 -1.7318 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4041 -1.6123 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7662 -0.7353 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1926 1.0059 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8211 1.8525 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8502 1.5959 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 4 1 0
8 7 1 0
9 8 2 0
10 9 1 0
10 5 1 0
11 8 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 11 1 0
17 14 1 0
18 7 2 0
19 1 1 0
20 19 1 0
21 2 1 0
22 3 1 0
23 6 1 0
24 9 1 0
25 12 1 0
26 13 1 0
27 15 1 0
28 16 1 0
29 17 1 0
30 20 1 0
31 20 1 0
32 20 1 0
M END
> <ligand_id> (1760)
HMO_1FP2_A_2000
> <dft_energy> (1760)
-576337.3028563922
$$$$
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
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0.0146 0.9914 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
> <ligand_id> (1761)
HNR_4ARW_C_400
> <dft_energy> (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
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-3.8876 0.8299 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2112 0.4963 -0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (1762)
HNV_4ATT_A_201
> <dft_energy> (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
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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
> <ligand_id> (1763)
HNW_4AUJ_A_201
> <dft_energy> (1763)
-696328.8599148093
$$$$
RDKit 3D
25 25 0 0 0 0 0 0 0 0999 V2000
3.2361 0.7265 0.5067 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9816 1.0998 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1670 2.5871 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1794 0.4824 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7543 -1.7325 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 -0.8859 -0.4621 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 0.2940 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9253 -1.0784 0.1669 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6392 -2.9336 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 -0.8874 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4355 1.2063 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3861 1.4026 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 0.0717 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0321 3.0069 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4663 3.0718 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1805 2.8003 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1818 -1.3127 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7160 -1.6657 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0250 -0.5950 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 0.6258 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1857 2.1814 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2746 1.9311 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9090 2.0170 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9532 -0.3763 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5963 0.2500 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
4 2 2 0
6 5 1 0
6 4 1 0
7 2 1 0
7 1 2 0
8 7 1 0
8 5 1 0
9 5 2 0
11 4 1 0
12 11 1 0
13 12 1 0
13 10 1 0
14 3 1 0
15 3 1 0
16 3 1 0
17 6 1 0
18 8 1 0
19 10 1 0
20 11 1 0
21 11 1 0
22 12 1 0
23 12 1 0
24 13 1 0
25 13 1 0
M END
> <ligand_id> (1764)
HPT_1E2M_B_500
> <dft_energy> (1764)
-406467.422984741
$$$$
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
> <ligand_id> (1765)
HRC_4JWL_A_301
> <dft_energy> (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
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-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
> <ligand_id> (1766)
HRQ_6Q9Y_A_201
> <dft_energy> (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
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-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
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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
> <ligand_id> (1767)
HTF_3QP2_A_1
> <dft_energy> (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
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-3.6582 -1.9889 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-4.0843 -2.0340 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (1768)
HTG_4UB6_B_624
> <dft_energy> (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
> <ligand_id> (1769)
HVJ_6E5T_A_201
> <dft_energy> (1769)
-509568.83126258006
$$$$
RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
2.9021 -1.3158 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6744 -0.1810 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0565 1.0454 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6779 1.1403 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8896 0.0046 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5240 -1.2259 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5592 0.0833 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2440 1.2326 0.2310 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5718 1.0594 0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7550 -0.2297 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 -0.8947 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0119 -0.7924 -0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3782 -2.2754 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7519 -0.2519 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6527 1.9336 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 2.1023 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9269 -2.1107 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8726 2.1369 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3701 -1.9305 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7478 -0.1104 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1017 -1.5838 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 5 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 10 1 0
11 7 2 0
12 10 1 0
13 1 1 0
14 2 1 0
15 3 1 0
16 4 1 0
17 6 1 0
18 8 1 0
19 11 1 0
20 12 1 0
21 12 1 0
M END
> <ligand_id> (1770)
HX4_5Z9Q_A_304
> <dft_energy> (1770)
-321900.30398837227
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
-3.9990 -0.3081 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0555 0.9101 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9132 1.4229 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 0.7343 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6573 -0.4810 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 -1.0034 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5276 -1.2520 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7133 -0.6639 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9977 0.5209 -0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2816 1.0258 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3035 0.3508 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0216 -0.8410 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7347 -1.3442 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5548 0.8876 -0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8871 -0.7184 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9860 1.4543 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9516 2.3659 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8296 1.1300 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7471 -1.9543 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2119 1.0413 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5141 1.9430 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 -1.3767 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5082 -2.2695 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1638 0.3193 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 5 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 8 1 0
14 11 1 0
15 1 1 0
16 2 1 0
17 3 1 0
18 4 1 0
19 6 1 0
20 9 1 0
21 10 1 0
22 12 1 0
23 13 1 0
24 14 1 0
M END
> <ligand_id> (1771)
HX8_5Z4O_A_301
> <dft_energy> (1771)
-385392.53427933203
$$$$
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
> <ligand_id> (1772)
HYT_5MUT_A_403
> <dft_energy> (1772)
-869373.5669728465
$$$$
RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
3.5414 0.5802 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3770 0.9101 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2501 0.0090 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3150 -1.3697 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0696 -1.8931 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8538 -0.8770 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1473 0.3472 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8588 1.5444 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2361 1.4906 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9193 0.2727 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 -0.9279 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0925 1.9810 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1922 -1.9877 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1520 -2.8755 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3434 2.4925 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 2.4080 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9988 0.2741 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7656 -1.8715 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 1 0
7 6 2 0
7 3 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 6 1 0
12 2 1 0
13 4 1 0
14 5 1 0
15 8 1 0
16 9 1 0
17 10 1 0
18 11 1 0
M END
> <ligand_id> (1773)
I3A_2OU3_A_163
> <dft_energy> (1773)
-299624.7806998724
$$$$
RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
3.5415 -0.5801 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3771 -0.9101 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2501 -0.0091 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3151 1.3696 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0697 1.8931 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8537 0.8769 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1473 -0.3473 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8589 -1.5444 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2362 -1.4905 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9193 -0.2726 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2404 0.9280 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0926 -1.9811 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1923 1.9875 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 2.8753 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3437 -2.4926 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8057 -2.4079 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9989 -0.2738 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7654 1.8717 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 1 0
7 6 2 0
7 3 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 6 1 0
12 2 1 0
13 4 1 0
14 5 1 0
15 8 1 0
16 9 1 0
17 10 1 0
18 11 1 0
M END
> <ligand_id> (1774)
I3A_3BWL_B_601
> <dft_energy> (1774)
-299624.70748396625
$$$$
RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
-3.5415 -0.5803 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3770 -0.9100 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2501 -0.0089 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 1.3698 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 1.8932 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8538 0.8769 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1472 -0.3473 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8587 -1.5444 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 -1.4906 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9192 -0.2728 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 0.9278 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0923 -1.9809 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1920 1.9878 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 2.8754 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3435 -2.4926 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 -2.4081 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9988 -0.2741 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7656 1.8715 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 1 0
7 6 2 0
7 3 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 6 1 0
12 2 1 0
13 4 1 0
14 5 1 0
15 8 1 0
16 9 1 0
17 10 1 0
18 11 1 0
M END
> <ligand_id> (1775)
I3A_3NVZ_L_1
> <dft_energy> (1775)
-299624.7126400138
$$$$
RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
-3.5415 -0.5803 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3770 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2501 -0.0089 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 1.3698 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0695 1.8932 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8538 0.8770 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1472 -0.3472 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8587 -1.5444 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 -1.4906 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9192 -0.2729 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 0.9278 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0924 -1.9809 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1921 1.9879 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1521 2.8755 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3434 -2.4925 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8053 -2.4082 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9988 -0.2742 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7656 1.8714 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 1 0
7 6 2 0
7 3 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 6 1 0
12 2 1 0
13 4 1 0
14 5 1 0
15 8 1 0
16 9 1 0
17 10 1 0
18 11 1 0
M END
> <ligand_id> (1776)
I3A_5A4U_B_1213
> <dft_energy> (1776)
-299624.681537928
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
1.5292 0.5583 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8401 -0.8666 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 1.4641 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8882 0.0322 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1298 0.9413 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9314 2.0599 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8870 -0.0783 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 -2.9837 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 -0.6118 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7364 1.1886 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6087 -0.1637 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 1.1033 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5619 -1.5821 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8161 -1.3699 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4830 -3.5760 0.0684 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1439 2.1469 -0.4956 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 -2.6047 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7549 2.0717 0.2327 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8123 1.2147 0.6868 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6180 0.7536 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9380 -1.7705 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4898 2.3714 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8129 -0.1514 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1541 0.9127 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6004 2.9348 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3243 -0.8758 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5920 -3.5594 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 -2.8292 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0
4 2 1 0
6 5 2 0
9 2 2 0
9 1 1 0
10 4 2 0
10 3 1 0
11 7 2 0
11 5 1 0
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13 9 1 0
13 8 1 0
14 13 2 0
14 11 1 0
15 8 2 0
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16 6 1 0
17 15 1 0
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18 10 1 0
19 12 1 0
20 1 1 0
21 2 1 0
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24 5 1 0
25 6 1 0
26 7 1 0
27 8 1 0
28 17 1 0
M END
> <ligand_id> (1777)
I46_3HL7_A_402
> <dft_energy> (1777)
-566931.5935451804
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
-2.8406 -0.8662 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5297 0.5589 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8137 -0.1516 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4907 2.3715 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1560 0.9128 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6041 2.9335 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3227 -0.8754 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5922 -3.5590 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3603 -2.8281 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 2 0
9 2 2 0
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10 4 2 0
10 3 1 0
11 7 2 0
11 5 1 0
12 7 1 0
13 9 1 0
13 8 1 0
14 13 2 0
14 11 1 0
15 8 2 0
16 12 2 0
16 6 1 0
17 15 1 0
17 14 1 0
18 10 1 0
19 12 1 0
20 1 1 0
21 2 1 0
22 3 1 0
23 4 1 0
24 5 1 0
25 6 1 0
26 7 1 0
27 8 1 0
28 17 1 0
M END
> <ligand_id> (1778)
I46_3K3I_A_353
> <dft_energy> (1778)
-566931.6498153337
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
0.2930 0.1378 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9337 1.2440 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2487 1.1647 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9458 -0.0257 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0029 -1.0500 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3957 2.1772 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9732 -0.0890 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 -2.0643 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5205 -1.9187 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3036 1.1608 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 1.0058 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6541 -1.1302 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2845 -1.9476 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 -1.2988 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6186 1.4141 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8491 -0.3246 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2084 0.4465 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 1 1 0
8 7 1 0
9 8 1 0
10 8 1 0
11 2 1 0
12 3 1 0
13 4 1 0
14 5 1 0
15 6 1 0
16 7 1 0
17 7 1 0
18 8 1 0
19 9 1 0
20 9 1 0
21 9 1 0
22 10 1 0
23 10 1 0
24 10 1 0
M END
> <ligand_id> (1779)
I4B_184L_A_401
> <dft_energy> (1779)
-244584.42650410565
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
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0.9393 -2.7434 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2088 -0.3574 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1983 -0.7300 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1373 1.3180 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 -1.6611 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2941 -2.9233 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2686 0.3019 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0645 1.5163 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3006 1.3091 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4889 -1.4411 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8856 3.1846 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 6 1 0
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9 1 1 0
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11 10 2 0
12 11 1 0
13 11 1 0
14 12 1 0
15 13 1 0
16 1 1 0
17 4 1 0
18 8 1 0
19 8 1 0
20 8 1 0
21 10 1 0
22 12 1 0
23 12 1 0
24 13 1 0
25 13 1 0
26 14 1 0
27 15 1 0
M END
> <ligand_id> (1780)
I51_4IVP_B_401
> <dft_energy> (1780)
-477615.01696299744
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
-2.4424 1.1089 0.2265 I 0 0 0 0 0 0 0 0 0 0 0 0
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3.9285 1.6512 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9501 2.4865 0.3643 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5758 -3.9546 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 13 1 0
16 15 1 0
16 10 1 0
17 15 1 0
17 1 1 0
18 7 1 0
19 7 1 0
20 8 1 0
21 9 1 0
10 22 1 6
11 23 1 1
24 12 1 0
13 25 1 1
26 14 1 0
15 27 1 6
28 17 1 0
29 17 1 0
M END
> <ligand_id> (1781)
I5A_3K2X_C_164
> <dft_energy> (1781)
-698858.7331740758
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
0.5514 3.3003 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 2.0140 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 1.6783 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7889 -0.7063 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5188 -3.0946 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8364 -2.0757 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4197 3.2704 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2084 -3.9388 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4727 -2.0004 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4718 -2.0025 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3345 -3.0391 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1399 0.4169 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6946 1.8906 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1391 0.4163 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 2 1 0
6 5 2 0
7 6 1 0
7 4 2 0
8 7 1 0
9 8 1 0
10 6 1 0
11 10 2 0
12 11 1 0
13 11 1 0
14 13 2 0
14 5 1 0
15 13 1 0
16 1 1 0
17 3 1 0
18 4 1 0
19 9 1 0
20 9 1 0
21 9 1 0
22 12 1 0
23 12 1 0
24 12 1 0
25 15 1 0
26 15 1 0
27 15 1 0
M END
> <ligand_id> (1782)
I6G_5G44_A_1510
> <dft_energy> (1782)
-430986.8100734073
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
4.0579 1.0780 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 0.3690 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7929 3.1101 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6102 3.9666 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0911 -2.8867 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 2 0
6 1 1 0
7 2 1 0
8 7 2 0
9 7 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 14 1 0
16 12 1 0
17 4 1 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 18 1 0
24 21 1 0
25 24 3 0
26 10 1 0
27 16 1 0
28 1 1 0
29 6 1 0
30 11 1 0
31 13 1 0
32 17 1 0
33 19 1 0
34 20 1 0
35 22 1 0
36 23 1 0
37 27 1 0
38 27 1 0
39 27 1 0
M END
> <ligand_id> (1783)
IB1_5K14_A_601
> <dft_energy> (1783)
-816559.0188156639
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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2.1458 -0.4929 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2085 1.2305 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5598 -1.1772 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2491 0.5543 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5656 0.7364 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 1.8215 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4777 -0.8423 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9343 -0.4494 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6020 0.8452 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 7 2 0
12 8 1 0
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14 13 1 0
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16 14 1 0
17 2 1 0
18 3 1 0
19 12 1 0
20 12 1 0
21 12 1 0
22 13 1 0
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24 14 1 0
25 15 1 0
26 15 1 0
27 15 1 0
28 16 1 0
29 16 1 0
30 16 1 0
M END
> <ligand_id> (1784)
IBM_1RKP_A_201
> <dft_energy> (1784)
-476617.52816585795
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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2.5947 -0.7956 -1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 4.0952 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6199 2.7413 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1226 -3.1030 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2001 -2.3741 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2088 -1.2290 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6017 -0.8453 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9349 0.4494 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 0.8422 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 -0.5525 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 -1.8201 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 -0.7354 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 2 0
5 1 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
9 4 1 0
10 9 2 0
11 7 2 0
12 8 1 0
13 6 1 0
14 13 1 0
15 14 1 0
16 14 1 0
17 2 1 0
18 3 1 0
19 12 1 0
20 12 1 0
21 12 1 0
22 13 1 0
23 13 1 0
24 14 1 0
25 15 1 0
26 15 1 0
27 15 1 0
28 16 1 0
29 16 1 0
30 16 1 0
M END
> <ligand_id> (1785)
IBM_2R8Q_B_3
> <dft_energy> (1785)
-476617.24384452414
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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3.2470 -0.5508 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 13 1 0
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17 2 1 0
18 3 1 0
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20 12 1 0
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22 13 1 0
23 13 1 0
24 14 1 0
25 15 1 0
26 15 1 0
27 15 1 0
28 16 1 0
29 16 1 0
30 16 1 0
M END
> <ligand_id> (1786)
IBM_3DY8_B_900
> <dft_energy> (1786)
-476616.0738457959
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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14 13 1 0
15 14 1 0
16 14 1 0
17 2 1 0
18 3 1 0
19 12 1 0
20 12 1 0
21 12 1 0
22 13 1 0
23 13 1 0
24 14 1 0
25 15 1 0
26 15 1 0
27 15 1 0
28 16 1 0
29 16 1 0
30 16 1 0
M END
> <ligand_id> (1787)
IBM_3ITU_A_999
> <dft_energy> (1787)
-476617.6417002377
$$$$
RDKit 3D
51 55 0 0 0 0 0 0 0 0999 V2000
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12 5 1 0
13 12 1 0
13 5 1 0
14 9 1 0
14 7 1 0
15 7 2 0
15 1 1 0
16 3 1 0
16 1 2 0
17 1 1 0
18 17 1 0
19 18 2 0
19 6 1 0
20 19 1 0
21 20 2 0
22 21 1 0
22 17 2 0
23 6 1 0
24 23 2 0
24 20 1 0
24 4 1 0
25 4 1 0
26 25 2 0
27 25 1 0
28 27 1 0
29 28 1 0
29 27 1 0
30 2 1 0
31 3 1 0
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34 6 1 0
35 11 1 0
36 11 1 0
37 12 1 0
38 12 1 0
39 13 1 0
40 13 1 0
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42 15 1 0
43 16 1 0
44 18 1 0
45 21 1 0
46 22 1 0
47 27 1 0
48 28 1 0
49 28 1 0
50 29 1 0
51 29 1 0
M END
> <ligand_id> (1788)
IDK_5I3R_B_401
> <dft_energy> (1788)
-1039939.7964124025
$$$$
RDKit 3D
49 52 0 0 0 0 0 0 0 0999 V2000
3.3325 3.5541 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9942 3.2203 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
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13 7 1 0
14 13 1 0
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18 4 1 0
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22 20 1 0
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23 4 1 0
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24 1 1 0
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26 25 2 0
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26 10 1 0
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28 15 1 0
28 14 1 0
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32 5 1 0
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34 8 1 0
35 9 1 0
36 14 1 0
37 15 1 0
38 15 1 0
39 16 1 0
40 21 1 0
41 21 1 0
42 21 1 0
43 22 1 0
44 22 1 0
45 22 1 0
46 24 1 0
47 25 1 0
48 28 1 0
49 28 1 0
M END
> <ligand_id> (1789)
IDV_5I3O_A_401
> <dft_energy> (1789)
-1026093.1570538927
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
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3 2 1 0
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7 5 1 0
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9 8 1 0
10 7 1 0
11 10 1 0
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3 12 1 6
13 4 1 0
5 14 1 6
15 6 1 0
7 16 1 6
17 8 1 0
18 8 1 0
19 9 1 0
20 10 1 0
21 10 1 0
22 11 1 0
M END
> <ligand_id> (1790)
IF7_4UFJ_A_1001
> <dft_energy> (1790)
-371057.80604499835
$$$$
RDKit 3D
52 55 0 0 0 0 0 0 0 0999 V2000
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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
> <ligand_id> (1791)
IFC_3DZQ_A_1001
> <dft_energy> (1791)
-1058867.3159675659
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
-1.1389 1.7776 -0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3599 0.6343 -0.3267 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0116 0.7582 0.3424 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6940 1.8876 -0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 -0.4891 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1996 -1.6586 0.0513 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2224 -1.8490 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0467 -0.6199 0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4848 -0.7519 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3639 0.1454 0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0644 -0.3942 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 2.5443 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2153 0.5345 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8589 0.8575 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 1.6265 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 -2.4695 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5452 -2.7068 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4031 -2.0865 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1038 -0.5244 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8693 -1.7520 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4777 -0.6168 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9687 1.0270 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 6 1 0
8 7 1 0
8 2 1 0
9 8 1 0
10 9 1 0
11 5 2 0
12 1 1 0
2 13 1 6
3 14 1 1
15 4 1 0
16 6 1 0
17 7 1 0
18 7 1 0
8 19 1 1
20 9 1 0
21 9 1 0
22 10 1 0
M END
> <ligand_id> (1792)
IFL_1UZ1_A_1446
> <dft_energy> (1792)
-371065.615123476
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
1.1388 1.7776 0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3599 0.6342 0.3266 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0116 0.7582 -0.3425 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6939 1.8876 0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8559 -0.4891 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1996 -1.6586 -0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2225 -1.8491 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0467 -0.6199 -0.2248 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4848 -0.7520 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 0.1456 -0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0643 -0.3941 -0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5598 2.5442 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2152 0.5342 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8589 0.8572 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 1.6266 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 -2.4695 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 -2.7067 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4033 -2.0868 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1038 -0.5243 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8694 -1.7520 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4776 -0.6171 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 1.0271 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 6 1 0
8 7 1 0
8 2 1 0
9 8 1 0
10 9 1 0
11 5 2 0
12 1 1 0
2 13 1 1
3 14 1 6
15 4 1 0
16 6 1 0
17 7 1 0
18 7 1 0
8 19 1 6
20 9 1 0
21 9 1 0
22 10 1 0
M END
> <ligand_id> (1793)
IFL_1UZ4_A_1432
> <dft_energy> (1793)
-371051.0494451092
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
1.1389 1.7776 0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3599 0.6343 0.3266 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0116 0.7582 -0.3425 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6939 1.8876 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8559 -0.4891 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1996 -1.6586 -0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 -1.8490 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0467 -0.6199 -0.2247 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4848 -0.7521 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 0.1455 -0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0644 -0.3942 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5598 2.5442 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2153 0.5344 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8589 0.8573 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 1.6267 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 -2.4695 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 -2.7068 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 -2.0867 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1038 -0.5243 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8693 -1.7520 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4776 -0.6172 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9685 1.0271 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 6 1 0
8 7 1 0
8 2 1 0
9 8 1 0
10 9 1 0
11 5 2 0
12 1 1 0
2 13 1 1
3 14 1 6
15 4 1 0
16 6 1 0
17 7 1 0
18 7 1 0
8 19 1 6
20 9 1 0
21 9 1 0
22 10 1 0
M END
> <ligand_id> (1794)
IFL_2VJX_B_1867
> <dft_energy> (1794)
-371052.17177212634
$$$$
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
> <ligand_id> (1795)
IJ6_4FP2_A_701
> <dft_energy> (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
> <ligand_id> (1796)
ILV_4YLA_A_401
> <dft_energy> (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
> <ligand_id> (1797)
ILV_4YZL_A_401
> <dft_energy> (1797)
-613112.3106992139
$$$$
RDKit 3D
48 51 0 0 0 0 0 0 0 0999 V2000
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6.3228 -0.2411 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
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8.0528 -1.5724 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-7.6591 1.2903 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (1798)
IM6_3VW6_B_1001
> <dft_energy> (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
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-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
> <ligand_id> (1799)
IM9_2VV9_A_1300
> <dft_energy> (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
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-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
> <ligand_id> (1800)
IMH_1NW4_A_301
> <dft_energy> (1800)
-594980.6354618577
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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-2.3698 -2.3409 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5976 -0.2347 1.4004 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2020 0.8801 -0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9129 0.7661 -0.7712 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2010 1.9803 -1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2044 0.9262 0.6061 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2684 1.0787 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9884 2.2515 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 1.9995 0.2739 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4694 0.6642 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6620 -0.0860 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8043 0.3098 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2105 0.0543 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6023 1.8349 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6305 3.2493 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0470 2.6772 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1398 -2.0585 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0120 -3.0434 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 3 1 0
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9 4 1 0
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12 11 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 14 1 0
17 16 1 0
18 17 2 0
19 18 1 0
19 13 2 0
19 10 1 0
20 1 1 0
21 2 1 0
22 2 1 0
3 23 1 1
24 4 1 0
5 25 1 6
26 6 1 0
7 27 1 6
28 8 1 0
9 29 1 1
30 11 1 0
31 12 1 0
32 16 1 0
33 17 1 0
M END
> <ligand_id> (1801)
IMH_1RT9_A_300
> <dft_energy> (1801)
-594985.3959212203
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
2.6262 -2.8892 0.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6545 -1.6102 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 -0.5481 0.0825 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2944 -0.5027 -1.1176 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9906 0.8860 0.5986 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7689 1.7795 -0.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4926 1.1965 0.3810 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2475 2.5609 0.1867 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1212 0.3275 -0.8571 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1707 -0.3896 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7347 -0.3131 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6440 -1.1051 0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9049 1.0608 0.3727 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.5244 -3.1463 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3054 -1.5913 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6276 -1.4126 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0384 -1.4339 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2984 1.0096 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6926 1.5126 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 0.8798 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0923 2.9616 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 0.9975 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1500 -2.5772 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2972 -2.7671 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9309 2.3007 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
9 4 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 14 1 0
17 16 2 0
18 17 1 0
19 18 1 0
19 13 2 0
19 10 1 0
20 1 1 0
21 2 1 0
22 2 1 0
3 23 1 6
24 4 1 0
5 25 1 1
26 6 1 0
7 27 1 1
28 8 1 0
9 29 1 6
30 11 1 0
31 12 1 0
32 17 1 0
33 18 1 0
M END
> <ligand_id> (1802)
IMH_3MB8_B_280
> <dft_energy> (1802)
-594978.9634887094
$$$$
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
-2.6712 -0.1863 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2485 -0.3231 1.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1430 1.2086 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0925 2.2578 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8837 2.3147 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0297 1.0847 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 1.0271 0.4741 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6108 1.6009 0.0857 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0308 -0.0308 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2902 -1.0741 0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4882 -1.9879 -0.5672 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2178 -2.0499 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0819 -1.2738 0.9779 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 -0.3744 1.0736 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0698 1.4199 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
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16 15 1 0
16 11 1 0
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18 4 1 0
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21 6 1 0
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23 7 1 0
24 7 1 0
8 25 1 1
26 10 1 0
27 10 1 0
11 28 1 1
29 12 1 0
30 14 1 0
31 14 1 0
32 15 1 0
16 33 1 1
M CHG 2 3 -1 15 1
M END
> <ligand_id> (1803)
IMI_2IZL_B_300
> <dft_energy> (1803)
-693209.9120711769
$$$$
RDKit 3D
53 56 0 0 0 0 0 0 0 0999 V2000
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3 2 1 0
4 3 2 0
5 4 1 0
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6 1 1 0
7 5 1 0
8 7 1 0
9 8 2 0
9 6 1 0
10 7 1 0
11 8 1 0
12 9 1 0
13 12 1 0
14 13 1 0
15 13 1 0
16 15 2 0
17 15 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 1 0
23 22 1 0
24 23 1 0
25 24 1 0
26 25 1 0
26 21 2 0
27 26 1 0
28 27 2 0
28 19 1 0
29 24 2 0
30 1 1 0
31 2 1 0
32 3 1 0
33 4 1 0
34 10 1 0
35 10 1 0
36 10 1 0
37 11 1 0
38 11 1 0
39 11 1 0
40 12 1 0
41 12 1 0
42 14 1 0
43 14 1 0
44 14 1 0
45 17 1 0
46 18 1 0
47 20 1 0
48 22 1 0
49 22 1 0
50 23 1 0
51 23 1 0
52 25 1 0
53 28 1 0
M END
> <ligand_id> (1804)
IMJ_3OIG_A_301
> <dft_energy> (1804)
-791466.7590111218
$$$$
RDKit 3D
53 56 0 0 0 0 0 0 0 0999 V2000
-0.3099 0.7149 -2.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
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44 14 1 0
45 17 1 0
46 18 1 0
47 20 1 0
48 22 1 0
49 22 1 0
50 23 1 0
51 23 1 0
52 25 1 0
53 28 1 0
M END
> <ligand_id> (1805)
IMJ_3OJF_D_802
> <dft_energy> (1805)
-791462.9702763549
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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12 1 1 0
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2 17 1 1
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6 21 1 6
22 7 1 0
8 23 1 6
24 10 1 0
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26 11 1 0
27 13 1 0
28 14 1 0
29 14 1 0
30 14 1 0
31 15 1 0
32 15 1 0
33 15 1 0
M END
> <ligand_id> (1806)
IPT_2P9H_A_998
> <dft_energy> (1806)
-708243.8186029467
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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28 14 1 0
29 14 1 0
30 14 1 0
31 15 1 0
32 15 1 0
33 15 1 0
M END
> <ligand_id> (1807)
IPT_3DYO_C_2001
> <dft_energy> (1807)
-708234.3330996165
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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28 14 1 0
29 14 1 0
30 14 1 0
31 15 1 0
32 15 1 0
33 15 1 0
M END
> <ligand_id> (1808)
IPT_3OGS_A_1024
> <dft_energy> (1808)
-708229.573490971
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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18 3 1 0
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27 13 1 0
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31 15 1 0
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M END
> <ligand_id> (1809)
IPT_4OUE_A_502
> <dft_energy> (1809)
-708237.8437369128
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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12 1 1 0
13 1 1 0
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17 3 1 0
18 3 1 0
19 6 1 0
20 7 1 0
21 11 1 0
22 11 1 0
23 11 1 0
M END
> <ligand_id> (1810)
IPZ_1QY2_A_300
> <dft_energy> (1810)
-311957.075786504
$$$$
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
1.7729 2.8528 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4020 2.8604 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8433 -1.7405 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2526 1.0280 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
7 6 1 0
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21 7 1 0
22 10 1 0
23 12 1 0
24 15 1 0
25 15 1 0
26 15 1 0
M END
> <ligand_id> (1811)
IQ5_5FND_A_1225
> <dft_energy> (1811)
-643764.4989543956
$$$$
RDKit 3D
35 39 0 0 0 0 0 0 0 0999 V2000
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29 15 1 0
30 16 1 0
31 21 1 0
32 22 1 0
33 23 1 0
34 24 1 0
35 25 1 0
M END
> <ligand_id> (1812)
IR1_4IBM_A_1301
> <dft_energy> (1812)
-687953.9206693381
$$$$
RDKit 3D
55 60 0 0 0 0 0 0 0 0999 V2000
7.7072 0.3660 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
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49 16 1 0
50 20 1 0
51 21 1 0
52 23 1 0
53 24 1 0
54 25 1 0
55 26 1 0
M END
> <ligand_id> (1813)
IR2_6GIN_B_501
> <dft_energy> (1813)
-886413.1437397008
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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40 20 1 0
41 21 1 0
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43 23 1 0
44 24 1 0
45 25 1 0
46 26 1 0
M END
> <ligand_id> (1814)
IR5_4IR5_A_2013
> <dft_energy> (1814)
-733636.4343722226
$$$$
RDKit 3D
15 15 0 0 0 0 0 0 0 0999 V2000
0.9521 1.2221 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7302 -0.3492 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8504 -1.3011 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4797 -1.0778 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0320 0.2102 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4480 0.6194 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7637 1.7597 -0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1531 -0.3892 0.3527 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3553 -1.5678 0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6202 2.2347 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0586 1.6217 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 -2.2861 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2175 -1.8867 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6212 -2.1169 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 2 0
9 7 1 0
10 9 2 0
11 1 1 0
12 2 1 0
13 4 1 0
14 5 1 0
15 10 1 0
M END
> <ligand_id> (1815)
ISZ_1W6F_A_1276
> <dft_energy> (1815)
-295791.51920868806
$$$$
RDKit 3D
25 27 0 0 0 0 0 0 0 0999 V2000
2.3803 1.8749 0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2919 -0.4873 0.0903 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8071 -0.7591 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0354 0.6479 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0297 1.5276 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5594 1.3957 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3185 0.9966 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 -0.4066 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4526 -1.2985 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0659 -1.3225 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 0.8968 0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 -0.9287 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2121 -2.0999 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6271 -1.4070 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0904 0.4586 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6946 1.5202 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5182 0.7109 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1124 2.5944 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3980 2.0800 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6448 -2.3603 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2776 -2.3047 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8222 -0.2492 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0
5 2 1 0
6 3 2 0
7 6 1 0
8 1 2 0
9 7 2 0
9 1 1 0
10 9 1 0
11 10 2 0
11 3 1 0
12 4 1 0
12 3 1 0
13 6 1 0
13 4 2 0
14 10 1 0
15 14 2 0
16 14 1 0
16 8 1 0
17 2 1 0
18 5 1 0
19 5 1 0
20 5 1 0
21 7 1 0
22 8 1 0
23 11 1 0
24 12 1 0
25 16 1 0
M END
> <ligand_id> (1816)
ITE_4GHR_A_402
> <dft_energy> (1816)
-461867.67357152683
$$$$
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
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-3.8012 -1.8008 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (1817)
IUL_5A8Z_A_1001
> <dft_energy> (1817)
-963023.7184015923
$$$$
RDKit 3D
45 47 0 0 0 0 0 0 0 0999 V2000
-2.2677 1.3799 0.9743 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.3134 1.7569 -2.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2536 -1.2170 0.5267 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.5377 1.6085 -0.4587 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2192 1.3944 1.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0306 2.2635 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5188 1.6121 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2672 0.4638 -2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0545 -4.3734 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6545 -3.4043 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 -1.3015 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 0.7159 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1888 2.5795 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0877 1.6284 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6255 1.8153 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4157 3.2607 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
5 2 1 0
8 5 1 0
11 8 1 0
11 1 1 0
14 6 1 0
14 3 2 0
14 1 1 0
16 15 1 0
16 3 1 0
17 16 2 0
17 12 1 0
18 17 1 0
18 9 1 0
18 6 2 0
19 12 2 0
19 9 1 0
20 9 1 0
20 4 1 0
21 20 1 0
21 13 1 0
22 21 1 0
22 10 1 0
23 22 1 0
23 4 1 0
24 23 1 0
24 7 1 0
25 2 1 0
26 2 1 0
27 2 1 0
28 5 1 0
29 5 1 0
30 7 1 0
31 8 1 0
32 8 1 0
33 10 1 0
34 11 1 0
35 11 1 0
36 13 1 0
37 15 1 0
38 15 1 0
39 19 1 0
20 40 1 6
21 41 1 6
22 42 1 6
23 43 1 1
44 24 1 0
45 24 1 0
M END
> <ligand_id> (1818)
IVH_3PN1_A_319
> <dft_energy> (1818)
-953715.3194601019
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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2.4012 -0.8039 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4011 0.4875 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8565 -1.4993 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 7 1 0
9 7 2 0
9 1 1 0
10 1 1 0
11 10 1 0
12 11 1 0
13 11 1 0
14 13 2 0
15 13 1 0
16 4 1 0
17 9 1 0
18 10 1 0
19 10 1 0
11 20 1 6
21 12 1 0
22 12 1 0
23 12 1 0
M CHG 2 12 1 15 -1
M END
> <ligand_id> (1819)
IWD_3T96_F_601
> <dft_energy> (1819)
-649485.894084923
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
4.9137 -1.5999 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1544 1.5819 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3940 1.4289 1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5631 -2.5713 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9517 -1.4916 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0320 -0.2108 2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2946 0.0694 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8533 2.5317 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7521 1.7811 -2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2501 1.0591 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3169 1.2734 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4966 2.5036 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4735 -0.9708 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5392 2.3227 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0
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8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 4 1 0
12 10 1 0
13 9 1 0
13 2 1 0
14 2 1 0
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16 15 1 0
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18 17 1 0
18 3 2 0
18 2 1 0
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19 6 2 0
19 5 1 0
20 1 1 0
21 1 1 0
22 1 1 0
23 5 1 0
24 5 1 0
25 7 1 0
26 8 1 0
27 11 1 0
28 12 1 0
29 12 1 0
30 12 1 0
31 13 1 0
32 13 1 0
33 14 1 0
34 16 1 0
35 17 1 0
M END
> <ligand_id> (1820)
IWH_4UCS_A_1318
> <dft_energy> (1820)
-528244.6213295116
$$$$
RDKit 3D
50 55 0 0 0 0 0 0 0 0999 V2000
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2.8334 -0.4128 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3770 1.9693 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1305 -1.0389 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1711 -1.8333 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7205 -1.4565 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9095 0.7225 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8590 -1.2775 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2241 0.3026 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4935 2.3252 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2968 1.2352 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6027 -1.0294 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 -2.4563 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 1 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 1 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 12 1 0
15 14 2 0
16 15 1 0
17 14 1 0
18 17 2 0
19 18 1 0
19 16 2 0
20 19 1 0
21 20 1 0
22 21 2 0
23 21 1 0
24 23 1 0
25 24 1 0
26 24 1 0
27 26 2 0
28 27 1 0
28 25 1 0
29 28 1 0
29 23 1 0
30 29 1 0
30 20 1 0
31 30 2 0
32 3 1 0
33 4 1 0
34 5 1 0
35 7 1 0
36 8 1 0
37 9 1 0
38 11 1 0
39 15 1 0
40 16 1 0
41 17 1 0
42 18 1 0
23 43 1 6
24 44 1 6
45 25 1 0
46 25 1 0
47 26 1 0
48 27 1 0
28 49 1 1
29 50 1 6
M END
> <ligand_id> (1821)
IWR_3UA9_B_1
> <dft_energy> (1821)
-850294.0142574551
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
-4.3889 0.6565 0.5220 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 -0.3983 -0.2881 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9604 0.2069 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7041 0.8207 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5465 0.0634 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5910 0.6015 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3414 -0.5994 -0.0474 I 0 0 0 0 0 0 0 0 0 0 0 0
0.6190 1.9091 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6983 2.4841 0.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5447 2.6672 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6834 2.1320 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9538 -1.3562 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 -2.4663 -0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5882 -1.1474 1.6512 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0201 0.2673 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6459 1.1264 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 -0.9740 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5667 0.9647 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7180 -0.5844 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5324 -0.9524 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4347 1.8525 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5217 3.6823 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 2.7391 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0814 -3.0479 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 6 2 0
9 8 1 0
10 8 1 0
11 10 2 0
11 4 1 0
12 2 1 0
13 12 1 0
14 12 2 0
15 1 1 0
16 1 1 0
2 17 1 6
18 3 1 0
19 3 1 0
20 5 1 0
21 9 1 0
22 10 1 0
23 11 1 0
24 13 1 0
M END
> <ligand_id> (1822)
IYR_1WQ3_A_501
> <dft_energy> (1822)
-582104.6432488357
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
4.3904 -0.6559 0.5206 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8196 0.3989 -0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9603 -0.2063 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7042 -0.8203 -0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5465 -0.0632 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5910 -0.6014 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3418 0.5993 -0.0475 I 0 0 0 0 0 0 0 0 0 0 0 0
-0.6186 -1.9090 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 -2.4841 0.8394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5451 -2.6669 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6838 -2.1316 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9538 1.3558 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6393 2.4668 -0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5876 1.1455 1.6513 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6480 -1.1265 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0221 -0.2667 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6338 0.9754 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -0.9639 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7176 0.5850 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5323 0.9526 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4342 -1.8524 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5223 -3.6820 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 -2.7386 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0818 3.0480 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 6 2 0
9 8 1 0
10 8 1 0
11 10 2 0
11 4 1 0
12 2 1 0
13 12 1 0
14 12 2 0
15 1 1 0
16 1 1 0
2 17 1 6
18 3 1 0
19 3 1 0
20 5 1 0
21 9 1 0
22 10 1 0
23 11 1 0
24 13 1 0
M END
> <ligand_id> (1823)
IYR_2ZP1_A_501
> <dft_energy> (1823)
-582109.6055453806
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
-4.3904 0.6558 0.5211 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8197 -0.3986 -0.2887 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9606 0.2070 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7044 0.8207 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5468 0.0635 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5908 0.6014 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 -0.5993 -0.0474 I 0 0 0 0 0 0 0 0 0 0 0 0
0.6187 1.9091 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6982 2.4841 0.8392 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5449 2.6672 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6837 2.1320 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9544 -1.3563 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 -2.4655 -0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5907 -1.1482 1.6520 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0206 0.2659 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6479 1.1274 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 -0.9747 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5668 0.9648 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7178 -0.5841 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 -0.9523 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4346 1.8526 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 3.6823 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5719 2.7391 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0803 -3.0471 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 6 2 0
9 8 1 0
10 8 1 0
11 10 2 0
11 4 1 0
12 2 1 0
13 12 1 0
14 12 2 0
15 1 1 0
16 1 1 0
2 17 1 6
18 3 1 0
19 3 1 0
20 5 1 0
21 9 1 0
22 10 1 0
23 11 1 0
24 13 1 0
M END
> <ligand_id> (1824)
IYR_3TNZ_B_302
> <dft_energy> (1824)
-582106.3206766038
$$$$
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
> <ligand_id> (1825)
IYZ_2C3I_B_1306
> <dft_energy> (1825)
-622259.3477079144
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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-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
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-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
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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
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-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
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-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
> <ligand_id> (1826)
IZZ_3F2N_A_800
> <dft_energy> (1826)
-633866.6041297468
$$$$
RDKit 3D
54 56 0 0 0 0 0 0 0 0999 V2000
1.0492 -2.5366 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3029 0.6520 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6127 1.0345 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0306 1.3712 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3737 0.8178 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9562 1.4735 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6663 0.1776 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3467 -0.5069 -2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5241 0.8314 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0062 1.9589 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1546 4.1115 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
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16 14 1 0
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21 16 1 0
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27 10 1 0
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29 1 1 0
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35 4 1 0
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5 37 1 1
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48 17 1 0
49 18 1 0
50 20 1 0
51 21 1 0
52 22 1 0
53 23 1 0
54 27 1 0
M CHG 2 5 1 26 -1
M END
> <ligand_id> (1827)
J0W_5FQS_A_1546
> <dft_energy> (1827)
-736620.1207587402
$$$$
RDKit 3D
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16 15 1 0
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21 20 1 0
22 21 1 0
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24 23 1 0
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28 27 1 0
29 28 2 0
30 29 1 0
31 30 1 0
32 29 1 0
33 32 2 0
33 26 1 0
34 18 1 0
35 34 2 0
36 35 1 0
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38 37 1 0
39 38 1 0
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41 40 2 0
41 34 1 0
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53 24 1 0
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55 28 1 0
56 31 1 0
57 31 1 0
58 31 1 0
59 32 1 0
60 33 1 0
61 35 1 0
62 36 1 0
63 39 1 0
64 39 1 0
65 39 1 0
66 40 1 0
67 41 1 0
M END
> <ligand_id> (1828)
J20_5WQA_B_501
> <dft_energy> (1828)
-1107425.534376773
$$$$
RDKit 3D
59 63 0 0 0 0 0 0 0 0999 V2000
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30 16 1 0
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50 21 1 0
51 21 1 0
52 21 1 0
53 22 1 0
54 22 1 0
55 22 1 0
56 23 1 0
57 23 1 0
58 27 1 0
59 31 1 0
M END
> <ligand_id> (1829)
J2I_3Q32_B_2
> <dft_energy> (1829)
-1054330.1579992378
$$$$
RDKit 3D
51 53 0 0 0 0 0 0 0 0999 V2000
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48 27 1 0
49 27 1 0
50 27 1 0
51 28 1 0
M CHG 2 26 -1 27 1
M END
> <ligand_id> (1830)
J6T_6QMR_A_301
> <dft_energy> (1830)
-782345.4852754927
$$$$
RDKit 3D
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11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
16 12 1 0
17 3 2 0
18 17 1 0
19 18 2 0
19 1 1 0
20 1 1 0
21 20 1 0
22 21 1 0
22 7 1 0
23 22 2 0
23 8 1 0
23 4 1 0
24 9 2 0
25 9 1 0
26 20 2 0
27 16 1 0
28 2 1 0
29 4 1 0
30 5 1 0
31 6 1 0
32 7 1 0
33 8 1 0
34 8 1 0
35 11 1 0
36 13 1 0
37 14 1 0
38 15 1 0
39 16 1 0
40 16 1 0
41 17 1 0
42 18 1 0
43 19 1 0
44 21 1 0
45 27 1 0
46 27 1 0
47 27 1 0
M CHG 2 25 -1 27 1
M END
> <ligand_id> (1831)
J7B_6QMT_A_301
> <dft_energy> (1831)
-744451.3264880498
$$$$
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
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-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
> <ligand_id> (1832)
J8D_6M8D_A_501
> <dft_energy> (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
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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
> <ligand_id> (1833)
J8S_6M95_A_501
> <dft_energy> (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
> <ligand_id> (1834)
J99_4CTC_A_2402
> <dft_energy> (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
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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
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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
> <ligand_id> (1835)
J9D_6M9H_A_901
> <dft_energy> (1835)
-676459.6030944511
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
-2.5661 2.2239 0.5998 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1299 0.9971 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0305 0.0805 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4882 0.4117 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2233 0.1029 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 -1.1687 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1971 -1.4920 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 -2.7242 -0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7871 0.7157 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3155 -0.5300 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9980 -0.9375 0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 -0.0805 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2703 -0.3609 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3835 -1.4344 1.3106 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3501 0.3486 0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2820 1.4106 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1188 1.7780 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9715 1.0218 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9236 -0.1735 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8177 0.7017 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2814 0.3298 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1138 -0.9481 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1980 -1.9198 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1812 -2.7943 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 1.4578 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2001 1.9687 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0982 2.6366 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0503 1.2747 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 1 0
6 3 1 0
7 6 2 0
8 7 1 0
9 2 1 0
10 9 2 0
10 7 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 13 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 12 1 0
19 4 1 0
20 4 1 0
21 5 1 0
22 5 1 0
23 5 1 0
24 6 1 0
25 8 1 0
26 9 1 0
27 16 1 0
28 17 1 0
29 18 1 0
M END
> <ligand_id> (1836)
JA3_4D44_E_1257
> <dft_energy> (1836)
-569463.5288828929
$$$$
RDKit 3D
38 39 0 0 0 0 0 0 0 0999 V2000
3.4477 0.2605 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5292 -0.6270 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4761 -1.9877 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6674 -2.8318 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5837 -4.1677 0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9273 -2.3129 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1061 -0.3250 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 -2.3971 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1723 -4.3963 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 -2.9876 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5492 1.5554 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4333 -1.8329 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4892 -2.3726 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1264 -1.4446 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0803 -0.0789 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 1 0
6 4 2 0
7 6 1 0
8 7 1 0
9 7 2 0
9 2 1 0
10 9 1 0
11 10 1 0
12 11 2 0
13 11 2 0
14 11 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 1 0
20 17 1 0
21 20 2 0
21 14 1 0
22 1 1 0
23 1 1 0
24 1 1 0
25 3 1 0
26 5 1 0
27 6 1 0
28 8 1 0
29 8 1 0
30 8 1 0
31 10 1 0
32 15 1 0
33 16 1 0
34 19 1 0
35 19 1 0
36 19 1 0
37 20 1 0
38 21 1 0
M END
> <ligand_id> (1837)
JAF_4JMO_A_301
> <dft_energy> (1837)
-838585.6105775737
$$$$
RDKit 3D
54 58 0 0 0 0 0 0 0 0999 V2000
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-4.1716 -2.2924 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 0.5972 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8083 2.2532 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6516 -0.9324 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8400 -2.5503 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9213 0.8539 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1950 2.3674 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8972 0.8539 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 2 0
6 1 1 0
7 5 1 0
7 3 2 0
8 1 1 0
9 6 2 0
9 3 1 0
10 5 1 0
11 10 2 0
11 8 1 0
12 9 1 0
13 8 1 0
14 11 1 0
15 12 1 0
16 14 1 0
17 13 1 0
18 17 1 0
19 18 1 0
20 19 1 0
20 13 1 0
21 16 2 0
21 2 1 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
25 16 1 0
26 15 2 0
27 26 1 0
28 27 2 0
28 4 1 0
29 28 1 0
30 15 1 0
30 29 2 0
31 4 1 0
32 7 1 0
33 12 1 0
34 13 1 0
35 14 1 0
36 17 1 0
37 17 1 0
38 18 1 0
39 18 1 0
40 19 1 0
41 19 1 0
42 20 1 0
43 20 1 0
44 22 1 0
45 23 1 0
46 24 1 0
47 25 1 0
48 26 1 0
49 27 1 0
50 29 1 0
51 30 1 0
52 31 1 0
53 31 1 0
54 31 1 0
M END
> <ligand_id> (1838)
JBI_3TTJ_A_465
> <dft_energy> (1838)
-875289.0315560978
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
4.5355 1.8145 -0.6517 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0694 3.1772 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
5 4 1 0
6 5 1 0
6 4 1 0
7 2 1 0
8 7 2 0
9 8 1 0
10 7 1 0
11 10 1 0
11 9 2 0
12 11 1 0
13 12 1 0
14 13 1 0
15 12 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 15 1 0
21 20 1 0
21 13 2 0
22 19 1 0
23 22 3 0
24 3 1 0
25 4 1 0
26 5 1 0
27 5 1 0
28 6 1 0
29 6 1 0
30 8 1 0
31 9 1 0
32 14 1 0
33 14 1 0
34 14 1 0
35 16 1 0
36 17 1 0
37 18 1 0
M END
> <ligand_id> (1839)
JBW_4CQ8_A_4000
> <dft_energy> (1839)
-846746.9669157773
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
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1.1537 0.6894 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4039 3.8320 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9026 0.4490 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 2 0
9 8 1 0
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11 10 1 0
12 11 2 0
12 7 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 15 1 0
16 6 1 0
16 1 2 0
17 5 1 0
17 1 1 0
18 17 1 0
18 2 1 0
19 3 2 0
19 2 1 0
20 3 1 0
21 20 1 0
22 21 1 0
23 20 2 0
23 4 1 0
24 13 2 0
24 1 1 0
25 3 1 0
26 4 1 0
27 5 1 0
28 6 1 0
29 7 1 0
30 8 1 0
31 8 1 0
32 10 1 0
33 14 1 0
34 15 1 0
35 18 1 0
36 18 1 0
37 19 1 0
38 22 1 0
39 22 1 0
40 22 1 0
41 23 1 0
42 24 1 0
M END
> <ligand_id> (1840)
JCH_6QQT_B_301
> <dft_energy> (1840)
-646203.1911495498
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
3.3479 0.8708 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0
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20 3 1 0
21 4 1 0
22 5 1 0
23 6 1 0
24 6 1 0
25 6 1 0
26 9 1 0
27 11 1 0
28 11 1 0
29 17 1 0
M END
> <ligand_id> (1841)
JCQ_6QRE_A_301
> <dft_energy> (1841)
-502142.3118650057
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
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2.3789 2.4720 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8714 -1.8056 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
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32 9 1 0
33 9 1 0
34 12 1 0
35 14 1 0
36 14 1 0
37 21 1 0
38 23 1 0
M END
> <ligand_id> (1842)
JDE_6QQQ_A_301
> <dft_energy> (1842)
-657305.2708330203
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
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29 9 1 0
30 12 1 0
31 14 1 0
32 15 1 0
33 17 1 0
34 19 1 0
35 19 1 0
36 20 1 0
37 21 1 0
38 22 1 0
M END
> <ligand_id> (1843)
JDQ_6QQW_A_301
> <dft_energy> (1843)
-574294.2063173428
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
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30 8 1 0
31 8 1 0
32 10 1 0
33 17 1 0
34 19 1 0
35 21 1 0
36 21 1 0
37 22 1 0
38 24 1 0
M END
> <ligand_id> (1844)
JEB_6QQZ_B_301
> <dft_energy> (1844)
-642295.6359077279
$$$$
RDKit 3D
55 59 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1845)
JEE_6QR9_A_301
> <dft_energy> (1845)
-836868.9625857521
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
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29 13 1 0
30 16 1 0
31 16 1 0
32 16 1 0
33 18 1 0
34 19 1 0
35 21 1 0
M END
> <ligand_id> (1846)
JET_6QRG_A_301
> <dft_energy> (1846)
-645228.7670281874
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
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21 12 1 0
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25 15 1 0
M END
> <ligand_id> (1847)
JF5_6QRF_B_301
> <dft_energy> (1847)
-430230.3207332008
$$$$
RDKit 3D
26 28 0 0 0 0 0 0 0 0999 V2000
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-2.9871 2.5173 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3244 1.6217 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3823 1.5289 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0
5 3 2 0
6 5 1 0
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8 3 1 0
9 8 1 0
10 9 2 0
11 10 1 0
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15 1 2 0
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17 16 3 0
18 2 1 0
19 4 1 0
20 4 1 0
21 6 1 0
22 10 1 0
23 11 1 0
24 13 1 0
25 14 1 0
26 15 1 0
M END
> <ligand_id> (1848)
JF8_6QQU_B_301
> <dft_energy> (1848)
-462453.0981538422
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
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-3.1692 0.4861 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6057 -1.6529 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 7 1 0
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10 9 1 0
11 10 2 0
12 11 1 0
12 8 2 0
13 12 1 0
14 13 3 0
15 11 1 0
15 1 2 0
16 1 1 0
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19 2 1 0
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24 6 2 0
25 1 1 0
26 4 1 0
27 5 1 0
28 6 1 0
29 7 1 0
30 7 1 0
31 9 1 0
32 16 1 0
33 18 1 0
34 20 1 0
35 20 1 0
36 21 1 0
37 22 1 0
38 24 1 0
M END
> <ligand_id> (1849)
JFB_6QR0_B_301
> <dft_energy> (1849)
-642296.8334189967
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
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4.8296 -0.1742 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6303 3.0906 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 1 1 0
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11 10 2 0
12 11 1 0
12 8 2 0
13 11 1 0
14 13 2 0
15 14 1 0
15 1 2 0
16 1 1 0
17 16 2 0
17 13 1 0
18 16 1 0
19 18 1 0
19 2 1 0
20 3 2 0
20 2 1 0
21 3 1 0
22 21 2 0
22 4 1 0
23 22 1 0
23 5 1 0
24 18 1 0
24 6 2 0
25 3 1 0
26 4 1 0
27 5 1 0
28 5 1 0
29 5 1 0
30 6 1 0
31 7 1 0
32 7 1 0
33 9 1 0
34 12 1 0
35 14 1 0
36 15 1 0
37 17 1 0
38 19 1 0
39 19 1 0
40 20 1 0
41 21 1 0
42 24 1 0
M END
> <ligand_id> (1850)
JFE_6QRC_A_301
> <dft_energy> (1850)
-646207.3969182619
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
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12 11 1 0
13 12 2 0
14 13 1 0
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16 15 1 0
17 16 2 0
17 12 1 0
18 15 1 0
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20 18 1 0
1 21 1 6
2 22 1 6
23 3 1 0
4 24 1 1
25 5 1 0
6 26 1 1
27 7 1 0
8 28 1 1
29 9 1 0
30 9 1 0
31 9 1 0
32 13 1 0
33 14 1 0
34 16 1 0
35 17 1 0
M CHG 2 18 1 20 -1
M END
> <ligand_id> (1851)
JFZ_2WVU_C_2001
> <dft_energy> (1851)
-657779.3085133105
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
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11 7 1 0
12 10 1 0
13 12 1 0
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15 13 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 20 2 0
22 21 1 0
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25 20 1 0
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28 5 1 0
29 6 1 0
30 13 1 0
31 13 1 0
32 15 1 0
33 15 1 0
34 16 1 0
35 16 1 0
36 17 1 0
37 17 1 0
38 18 1 0
39 18 1 0
40 19 1 0
41 19 1 0
42 21 1 0
43 22 1 0
44 23 1 0
45 24 1 0
46 25 1 0
M END
> <ligand_id> (1852)
JG1_3PPM_A_600
> <dft_energy> (1852)
-684116.3831893762
$$$$
RDKit 3D
45 45 0 0 0 0 0 0 0 0999 V2000
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3 1 1 0
4 3 1 0
5 1 1 0
6 5 2 0
7 6 1 0
8 6 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 11 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 15 1 0
18 17 1 0
19 17 1 0
20 4 1 0
21 4 1 0
22 4 1 0
23 5 1 0
24 7 1 0
25 7 1 0
26 7 1 0
27 8 1 0
28 8 1 0
29 9 1 0
30 9 1 0
31 10 1 0
32 12 1 0
33 12 1 0
34 12 1 0
35 13 1 0
36 13 1 0
37 14 1 0
38 14 1 0
15 39 1 1
40 18 1 0
41 18 1 0
42 18 1 0
43 19 1 0
44 19 1 0
45 19 1 0
M END
> <ligand_id> (1853)
JH3_5V13_A_301
> <dft_energy> (1853)
-534360.4975875423
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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-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
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-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
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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
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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
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-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
> <ligand_id> (1854)
JJ3_2JJ3_B_1501
> <dft_energy> (1854)
-675833.0675040274
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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3.9608 1.7373 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 1.3239 2.0368 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0543 2.3793 0.3561 F 0 0 0 0 0 0 0 0 0 0 0 0
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2.7760 -1.5430 -1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3475 -1.9618 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4659 -2.3717 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5795 0.5458 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6680 -3.1323 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9796 -2.3031 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9684 -1.4503 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7805 -3.3068 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8577 -0.7746 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9186 3.0143 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9147 0.7425 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
5 2 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 5 1 0
10 9 2 0
10 8 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 11 1 0
15 14 1 0
16 14 2 0
17 16 1 0
18 17 2 0
19 17 1 0
20 16 1 0
21 20 1 0
21 12 1 0
22 20 1 0
23 22 2 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 3 0
28 25 1 0
29 28 2 0
29 22 1 0
30 6 1 0
31 7 1 0
32 8 1 0
33 9 1 0
34 15 1 0
35 15 1 0
36 15 1 0
37 19 1 0
38 19 1 0
39 19 1 0
20 40 1 6
41 21 1 0
42 23 1 0
43 28 1 0
44 29 1 0
M END
> <ligand_id> (1855)
JJS_5A0A_E_1244
> <dft_energy> (1855)
-904338.5341846847
$$$$
RDKit 3D
47 49 0 0 0 0 0 0 0 0999 V2000
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-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
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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
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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
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7.0829 -0.2455 -0.2311 F 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (1856)
JJV_5A0C_B_1001
> <dft_energy> (1856)
-1225396.4935187504
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
3.1414 -1.6316 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
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9 8 1 0
10 9 2 0
11 10 1 0
13 5 1 0
13 4 2 0
13 2 1 0
14 6 2 0
14 2 1 0
15 4 1 0
15 3 2 0
16 6 1 0
16 5 1 0
17 5 2 0
18 11 2 0
18 7 1 0
19 12 1 0
19 10 1 0
20 19 1 0
21 1 1 0
22 15 1 0
23 19 1 0
24 3 1 0
25 4 1 0
26 8 1 0
27 9 1 0
28 11 1 0
29 12 1 0
30 12 1 0
31 12 1 0
32 16 1 0
33 18 1 0
34 20 1 0
35 23 1 0
36 23 1 0
37 23 1 0
M END
> <ligand_id> (1857)
JKN_6QXU_A_1402
> <dft_energy> (1857)
-700730.849061158
$$$$
RDKit 3D
55 58 0 0 0 0 0 0 0 0999 V2000
2.0742 -0.0750 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6834 0.5155 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6345 -1.3511 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0117 -1.5075 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 2.9680 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2878 1.7304 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2524 -3.9456 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2266 -3.9415 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8694 0.9803 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6369 -0.5829 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4709 3.9100 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0193 3.5112 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9911 3.3529 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0
4 3 1 0
8 7 2 0
9 8 1 0
10 8 1 0
10 5 2 0
11 2 2 0
12 6 1 0
12 1 1 0
13 7 1 0
13 6 2 0
14 1 1 0
15 9 2 0
15 6 1 0
16 4 2 0
17 16 1 0
17 14 2 0
18 11 1 0
18 7 1 0
18 5 1 0
19 2 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 11 1 0
23 21 1 0
24 23 1 0
25 24 1 0
26 25 3 0
27 4 1 0
28 27 1 0
29 16 1 0
30 29 1 0
31 17 1 0
32 31 1 0
33 2 1 0
34 3 1 0
35 5 1 0
36 9 1 0
37 10 1 0
38 12 1 0
39 14 1 0
40 19 1 0
41 20 1 0
42 22 1 0
43 23 1 0
44 23 1 0
45 24 1 0
46 24 1 0
47 28 1 0
48 28 1 0
49 28 1 0
50 30 1 0
51 30 1 0
52 30 1 0
53 32 1 0
54 32 1 0
55 32 1 0
M END
> <ligand_id> (1858)
JL2_6QY9_A_401
> <dft_energy> (1858)
-896584.3352835556
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
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2.4952 -1.9517 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9999 0.2227 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6042 2.6541 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 2.2180 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 0.8001 2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 1 1 0
6 5 2 0
7 6 1 0
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8 2 2 0
9 8 1 0
9 4 1 0
10 9 2 0
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11 10 1 0
11 3 1 0
12 1 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
18 12 1 0
19 18 1 0
20 19 1 0
21 1 1 0
22 1 1 0
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24 3 1 0
25 7 1 0
26 11 1 0
27 13 1 0
28 13 1 0
14 29 1 6
30 15 1 0
16 31 1 6
32 17 1 0
18 33 1 1
34 19 1 0
35 19 1 0
36 20 1 0
M END
> <ligand_id> (1859)
JMQ_3EPW_B_1003
> <dft_energy> (1859)
-619666.4180834484
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
-3.8226 1.4269 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 -0.7847 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8528 1.6049 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4448 1.5596 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 -0.7741 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6487 -0.7443 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3902 2.5164 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9721 2.4902 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 -2.6747 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2526 -1.9268 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5837 -2.7215 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 3 1 0
6 4 1 0
7 6 1 0
8 3 1 0
9 8 2 0
9 4 1 0
10 5 1 0
10 1 2 0
11 4 2 0
11 2 1 0
13 12 1 0
14 11 1 0
15 12 2 0
15 1 1 0
16 12 1 0
16 5 2 0
17 14 1 0
17 6 2 0
18 1 1 0
19 2 1 0
20 7 1 0
21 7 1 0
22 8 1 0
23 9 1 0
24 10 1 0
25 13 1 0
26 13 1 0
27 14 1 0
M END
> <ligand_id> (1860)
JMZ_3NUN_A_361
> <dft_energy> (1860)
-473300.74398376903
$$$$
RDKit 3D
47 49 0 0 0 0 0 0 0 0999 V2000
-0.5004 1.1753 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9248 0.7912 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 1.7918 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2244 1.5132 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6494 0.2241 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6881 -0.7708 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3576 0.1666 0.7402 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3426 -0.4970 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7761 0.3712 0.9894 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4652 1.0912 -0.1930 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8852 0.5331 -0.3236 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7921 -0.9486 -0.7027 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8009 -1.6649 0.2370 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6133 -2.2641 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5780 -2.6878 0.3151 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.9242 0.8034 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 2.7885 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9548 2.2944 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0005 -1.7675 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.9106 1.2047 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5186 1.7104 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
5 4 2 0
6 5 1 0
7 1 1 0
8 6 2 0
8 2 1 0
9 7 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 1 2 0
17 13 1 0
17 9 1 0
18 12 1 0
19 11 1 0
20 10 1 0
21 5 1 0
22 21 2 0
23 22 1 0
24 23 2 0
25 24 1 0
26 21 1 0
26 25 2 0
27 3 1 0
28 4 1 0
29 6 1 0
30 7 1 0
31 8 1 0
9 32 1 1
10 33 1 6
11 34 1 1
12 35 1 6
13 36 1 1
37 14 1 0
38 14 1 0
39 15 1 0
40 18 1 0
41 19 1 0
42 20 1 0
43 22 1 0
44 23 1 0
45 24 1 0
46 25 1 0
47 26 1 0
M END
> <ligand_id> (1861)
JNB_6R0I_A_901
> <dft_energy> (1861)
-780397.0621968433
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
1.7939 1.1467 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6622 -0.7991 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5848 1.1640 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5927 1.5240 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5897 -0.5686 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2268 0.6169 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 -1.7768 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0251 -0.9510 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 3 1 0
6 5 1 0
7 6 2 0
8 7 1 0
8 4 2 0
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9 4 1 0
10 1 1 0
11 2 1 0
12 11 1 0
12 1 1 0
13 10 1 0
14 13 1 0
14 12 1 0
15 13 2 0
16 1 2 0
17 2 2 0
18 3 1 0
19 3 1 0
20 4 1 0
21 6 1 0
22 7 1 0
23 8 1 0
24 9 1 0
25 10 1 0
26 11 1 0
12 27 1 1
28 14 1 0
29 14 1 0
M END
> <ligand_id> (1862)
JOT_6R12_B_202
> <dft_energy> (1862)
-502192.10705544124
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
2.5177 1.1713 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4340 2.1508 -0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.9925 -1.2715 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1558 3.1168 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4147 1.9389 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8629 -0.3561 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 2.4132 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 1 2 0
10 8 1 0
10 7 2 0
11 10 1 0
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13 7 1 0
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14 12 1 0
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15 9 1 0
15 6 2 0
16 2 1 0
17 2 1 0
18 5 1 0
19 8 1 0
20 14 1 0
M CHG 2 8 1 9 -1
M END
> <ligand_id> (1863)
JP2_3PX8_X_1
> <dft_energy> (1863)
-482994.25259741006
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
-0.2095 0.0503 2.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9028 -0.5000 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5723 -1.6200 0.6146 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3264 -0.0879 0.9049 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.6636 0.5706 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 1.2692 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 0.6783 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6345 -0.6161 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3482 -2.0375 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8211 1.9719 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5929 2.2631 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4410 0.7460 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9096 2.2744 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6649 1.2268 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3996 -1.0785 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 -2.3303 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6178 -1.2814 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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5 4 2 0
6 4 1 0
7 6 1 0
7 2 1 0
8 7 1 0
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10 9 2 0
11 9 1 0
12 11 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 13 1 0
19 3 1 0
20 6 1 0
21 6 1 0
7 22 1 1
23 8 1 0
24 12 1 0
25 12 1 0
26 14 1 0
27 15 1 0
28 16 1 0
29 17 1 0
30 18 1 0
M END
> <ligand_id> (1864)
JP5_6R1D_B_202
> <dft_energy> (1864)
-549430.8485449485
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
-1.3058 1.0806 -0.7384 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9067 0.2131 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3309 0.3259 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4268 -0.1562 0.9116 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.5659 1.0148 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2452 -1.0332 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8235 0.5427 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2927 0.4049 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 -1.1312 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1522 -1.2005 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2612 -2.2999 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7059 -0.5010 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5031 1.7937 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 -0.7884 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7857 0.2397 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
4 3 2 0
5 4 1 0
6 4 1 0
8 2 1 0
8 1 1 0
9 1 1 0
11 10 2 0
11 7 1 0
11 1 1 0
12 9 1 0
12 7 1 0
13 12 2 0
14 2 2 0
1 15 1 6
16 3 1 0
17 5 1 0
18 5 1 0
19 5 1 0
20 6 1 0
21 6 1 0
22 6 1 0
23 7 1 0
24 8 1 0
25 9 1 0
26 9 1 0
M END
> <ligand_id> (1865)
JPQ_6R1X_B_202
> <dft_energy> (1865)
-430391.45618411346
$$$$
RDKit 3D
39 42 0 0 0 0 0 0 0 0999 V2000
3.3087 -2.3025 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 -1.6237 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7341 3.9783 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4970 2.5525 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 2 0
9 8 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 8 1 0
14 13 1 0
15 14 1 0
15 2 1 0
15 1 1 0
16 1 2 0
17 16 1 0
17 4 2 0
17 2 1 0
18 3 1 0
18 2 2 0
19 4 1 0
19 3 2 0
20 3 1 0
21 20 2 0
21 6 1 0
21 5 1 0
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23 6 2 0
24 23 1 0
24 20 1 0
25 6 1 0
26 1 1 0
27 4 1 0
28 9 1 0
29 10 1 0
30 11 1 0
31 12 1 0
32 14 1 0
33 14 1 0
34 16 1 0
35 18 1 0
36 19 1 0
37 24 1 0
38 25 1 0
39 25 1 0
M END
> <ligand_id> (1866)
JQB_6QR2_B_301
> <dft_energy> (1866)
-689547.1703279695
$$$$
RDKit 3D
48 51 0 0 0 0 0 0 0 0999 V2000
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0.8304 0.7017 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
4 3 2 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
16 3 1 0
17 16 1 0
18 17 1 0
18 2 1 0
19 13 1 0
20 4 1 0
20 1 1 0
21 20 1 0
21 2 2 0
22 5 1 0
22 4 1 0
23 9 1 0
23 6 1 0
24 5 2 0
27 26 2 0
27 25 2 0
27 23 1 0
27 10 1 0
28 1 1 0
29 1 1 0
30 1 1 0
6 31 1 1
32 7 1 0
33 7 1 0
34 8 1 0
35 8 1 0
36 9 1 0
37 9 1 0
38 11 1 0
39 12 1 0
40 14 1 0
41 15 1 0
42 16 1 0
43 16 1 0
44 17 1 0
45 17 1 0
46 18 1 0
47 18 1 0
48 22 1 0
M END
> <ligand_id> (1867)
JR5_5OR9_A_2001
> <dft_energy> (1867)
-1030473.1871912458
$$$$
RDKit 3D
49 52 0 0 0 0 0 0 0 0999 V2000
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5.6042 1.8376 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7948 2.0262 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 7 1 0
10 9 1 1
10 4 1 0
11 10 1 0
11 1 1 0
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13 12 1 0
14 13 1 0
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15 12 1 0
16 10 1 0
17 16 1 0
17 7 1 1
17 2 1 0
17 1 1 0
18 1 2 0
19 6 2 0
19 4 1 0
19 3 1 0
20 5 1 0
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21 6 1 0
21 5 2 0
22 21 1 0
23 7 1 0
24 2 1 0
25 3 1 0
26 3 1 0
27 5 1 0
28 6 1 0
29 7 1 0
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33 9 1 0
34 12 1 0
35 13 1 0
36 13 1 0
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38 14 1 0
39 15 1 0
40 15 1 0
41 16 1 0
42 16 1 0
43 20 1 0
44 22 1 0
45 22 1 0
46 22 1 0
47 23 1 0
48 23 1 0
49 23 1 0
M END
> <ligand_id> (1868)
JRW_6R4D_A_505
> <dft_energy> (1868)
-627718.8346801912
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
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1.8166 -1.6925 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
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9 8 1 0
10 9 1 0
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12 10 1 0
13 12 1 0
13 1 1 0
14 13 1 0
14 1 1 0
15 12 1 0
15 8 1 0
16 15 2 0
17 10 1 0
17 4 1 0
17 2 2 0
18 2 1 0
19 18 1 0
19 8 1 0
20 2 1 0
21 20 2 0
21 3 1 0
22 1 1 0
23 1 1 0
24 3 1 0
25 4 1 0
26 5 1 0
27 5 1 0
28 5 1 0
29 6 1 0
30 7 1 0
31 7 1 0
32 7 1 0
33 9 1 0
34 9 1 0
35 11 1 0
36 13 1 0
37 14 1 0
38 14 1 0
39 18 1 0
40 18 1 0
41 19 1 0
42 20 1 0
43 21 1 0
M END
> <ligand_id> (1869)
JSB_6R49_A_504
> <dft_energy> (1869)
-578335.4326706325
$$$$
RDKit 3D
43 44 0 0 0 0 0 0 0 0999 V2000
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11 10 1 0
12 11 2 0
12 7 1 0
13 2 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
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19 12 1 0
20 6 1 0
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22 7 1 0
22 5 1 0
23 1 1 0
24 3 1 0
25 4 1 0
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27 9 1 0
28 10 1 0
29 11 1 0
30 13 1 0
31 13 1 0
32 14 1 0
33 14 1 0
34 15 1 0
35 15 1 0
36 16 1 0
37 16 1 0
38 17 1 0
39 17 1 0
40 18 1 0
41 18 1 0
42 18 1 0
43 20 1 0
M END
> <ligand_id> (1870)
JUS_4BNN_C_1257
> <dft_energy> (1870)
-591436.9506059259
$$$$
RDKit 3D
43 44 0 0 0 0 0 0 0 0999 V2000
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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
> <ligand_id> (1871)
JUS_4OIM_A_302
> <dft_energy> (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
> <ligand_id> (1872)
JV5_6R8Q_A_515
> <dft_energy> (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
> <ligand_id> (1873)
JVE_4UZH_A_1392
> <dft_energy> (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
> <ligand_id> (1874)
JVQ_6R9U_A_301
> <dft_energy> (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
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-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
> <ligand_id> (1875)
JVY_6MO9_A_201
> <dft_energy> (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
> <ligand_id> (1876)
JW2_6R9X_A_301
> <dft_energy> (1876)
-515146.5035951447
$$$$
RDKit 3D
52 57 0 0 0 0 0 0 0 0999 V2000
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8 1 1 0
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11 10 1 0
12 11 1 0
12 8 2 0
13 12 1 0
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15 3 1 0
16 15 1 0
17 16 2 0
17 4 1 0
18 16 1 0
19 18 1 0
20 19 1 0
20 18 1 0
21 7 2 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
25 7 1 0
26 21 1 0
27 26 2 0
28 27 1 0
29 28 2 0
29 22 1 0
30 25 1 0
31 2 1 0
32 6 1 0
33 13 1 0
34 13 1 0
35 13 1 0
36 14 1 0
37 14 1 0
38 14 1 0
39 15 1 0
40 18 1 0
41 19 1 0
42 19 1 0
43 20 1 0
44 20 1 0
45 23 1 0
46 24 1 0
47 26 1 0
48 27 1 0
49 28 1 0
50 30 1 0
51 30 1 0
52 30 1 0
M END
> <ligand_id> (1877)
JW4_6MOA_A_501
> <dft_energy> (1877)
-791289.0307969082
$$$$
RDKit 3D
52 54 0 0 0 0 0 0 0 0999 V2000
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5.8334 -2.0229 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3581 1.8342 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 3.0265 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0999 2.9972 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2342 3.7379 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6312 2.2415 2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 3.6923 2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 2 1 0
8 6 1 0
9 8 2 0
10 8 2 0
11 5 1 0
12 8 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 13 1 0
18 7 2 0
19 18 1 0
20 19 1 0
21 20 2 0
21 7 1 0
22 21 1 0
23 18 1 0
24 23 1 0
25 24 1 0
26 25 2 0
27 25 1 0
28 1 1 0
29 3 1 0
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31 11 1 0
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34 12 1 0
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38 15 1 0
39 15 1 0
40 16 1 0
41 16 1 0
42 17 1 0
43 17 1 0
44 22 1 0
45 22 1 0
46 22 1 0
47 23 1 0
48 23 1 0
49 24 1 0
50 27 1 0
51 27 1 0
52 27 1 0
M END
> <ligand_id> (1878)
JWA_6MO7_B_201
> <dft_energy> (1878)
-1006079.7146690837
$$$$
RDKit 3D
41 44 0 0 0 0 0 0 0 0999 V2000
0.2906 0.5560 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 7 1 0
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13 8 1 0
14 3 1 0
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16 15 1 0
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22 18 1 0
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25 1 1 0
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27 12 1 0
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29 12 1 0
30 13 1 0
31 13 1 0
32 13 1 0
33 15 1 0
34 16 1 0
35 17 1 0
36 23 1 0
37 23 1 0
38 23 1 0
39 24 1 0
40 24 1 0
41 24 1 0
M END
> <ligand_id> (1879)
JWD_6MO8_A_201
> <dft_energy> (1879)
-658654.8630901924
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
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12 11 2 0
12 8 1 0
13 11 1 0
14 11 1 0
14 10 2 0
15 4 2 0
16 1 1 0
17 1 1 0
18 15 1 0
18 7 1 0
19 18 2 0
20 19 1 0
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22 21 2 0
22 3 1 0
23 2 1 0
24 2 1 0
25 2 1 0
26 5 1 0
27 6 1 0
28 9 1 0
29 10 1 0
30 12 1 0
31 16 1 0
32 17 1 0
33 17 1 0
34 17 1 0
35 20 1 0
36 20 1 0
37 22 1 0
M END
> <ligand_id> (1880)
JWK_6RA7_A_403
> <dft_energy> (1880)
-636010.3406579571
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
-3.3707 0.7402 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.2463 1.5716 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0766 2.7636 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
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28 17 1 0
M END
> <ligand_id> (1881)
JWS_3PXY_A_299
> <dft_energy> (1881)
-509863.3753327738
$$$$
RDKit 3D
45 47 0 0 0 0 0 0 0 0999 V2000
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-1.7356 3.2687 0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5285 0.8704 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3513 -0.1232 -0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3131 0.6250 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8131 1.7479 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3939 1.3396 -3.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4897 -0.2194 -3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 -1.3651 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8251 -0.6519 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 -2.1764 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 2.0679 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7889 1.2729 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6645 -3.1049 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2628 2.5905 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6032 0.8435 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 1.6225 3.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9230 1.6906 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4143 -0.1210 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5444 -0.1961 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 8 1 0
12 11 2 0
13 11 1 0
14 13 1 0
15 14 2 0
16 14 1 0
16 9 2 0
17 16 1 0
18 17 1 0
19 17 1 0
20 19 2 0
21 19 2 0
22 19 1 0
23 22 2 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
27 22 1 0
28 25 1 0
29 1 1 0
30 2 1 0
31 3 1 0
32 4 1 0
33 5 1 0
34 7 1 0
35 7 1 0
36 10 1 0
37 10 1 0
38 13 1 0
39 18 1 0
40 18 1 0
41 18 1 0
42 23 1 0
43 24 1 0
44 26 1 0
45 27 1 0
M END
> <ligand_id> (1882)
JWT_4B4M_C_400
> <dft_energy> (1882)
-1076247.492730163
$$$$
RDKit 3D
53 56 0 0 0 0 0 0 0 0999 V2000
-2.0788 2.8055 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0009 2.6143 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2825 2.5238 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0049 -0.3067 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 0.8943 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9417 -1.1297 3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3489 -2.1403 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2264 -0.9204 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0228 -0.0594 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0823 0.1034 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6361 -2.4689 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9011 -2.9058 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6823 -2.2906 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6159 -1.4488 -3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4306 0.9004 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0771 0.7684 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3276 0.5411 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8585 2.9106 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2915 3.7945 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 2 1 0
5 3 2 0
6 5 1 0
6 4 2 0
8 7 2 0
9 7 1 0
12 11 1 0
15 13 1 0
16 14 1 0
17 11 1 0
19 18 1 0
19 6 1 0
20 17 1 0
21 10 2 0
21 8 1 0
22 14 1 0
22 13 1 0
22 8 1 0
23 12 1 0
23 10 1 0
23 9 1 0
24 18 1 0
24 17 1 0
24 10 1 0
25 9 2 0
26 16 1 0
26 15 1 0
27 19 1 0
28 20 1 0
29 20 1 0
30 20 1 0
31 1 1 0
32 2 1 0
33 3 1 0
34 4 1 0
35 5 1 0
36 7 1 0
37 11 1 0
38 11 1 0
39 12 1 0
40 12 1 0
41 13 1 0
42 13 1 0
43 14 1 0
44 14 1 0
45 15 1 0
46 15 1 0
47 16 1 0
48 16 1 0
17 49 1 6
50 18 1 0
51 18 1 0
19 52 1 6
53 27 1 0
M END
> <ligand_id> (1883)
JXM_4UWH_A_1876
> <dft_energy> (1883)
-954604.3515896397
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
1.8074 -0.1694 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0764 1.2794 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8737 -0.8697 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3548 0.4778 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7718 -1.1726 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2576 1.8901 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4647 1.5196 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3946 -0.0569 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5628 1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7385 2.3715 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9553 -0.5219 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.2830 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8710 0.7995 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1422 -2.1266 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8841 -3.4252 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 -3.7361 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3372 1.7497 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9637 2.4511 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9625 2.4507 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7813 2.5488 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8702 -0.9506 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 1 2 0
6 5 1 0
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10 4 1 0
10 2 2 0
11 7 2 0
11 2 1 0
11 1 1 0
12 1 1 0
13 2 1 0
14 5 1 0
15 13 2 0
15 12 1 0
16 14 1 0
16 12 2 0
17 8 1 0
17 3 1 0
18 9 1 0
18 4 1 0
19 6 1 0
20 6 1 0
21 6 1 0
22 7 1 0
23 8 1 0
24 8 1 0
25 8 1 0
26 9 1 0
27 9 1 0
28 9 1 0
29 10 1 0
30 14 1 0
M END
> <ligand_id> (1884)
JY4_6MSA_A_803
> <dft_energy> (1884)
-523632.18426560325
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
-5.1752 0.3003 0.7074 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2113 1.0276 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2360 1.8105 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1235 1.9700 1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4803 -4.5277 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5671 -0.7891 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0097 -0.3193 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1964 2.0245 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7833 1.2897 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0439 2.9889 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2014 1.7521 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9338 2.3751 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3911 -0.4772 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7317 0.0361 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1371 0.7699 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8837 -0.9327 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
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9 8 2 0
9 6 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 11 1 0
14 13 2 0
14 8 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 20 1 0
22 17 1 0
22 21 1 0
23 6 1 0
24 12 1 0
25 12 1 0
26 16 1 0
27 16 1 0
28 17 1 0
29 18 1 0
30 18 1 0
31 19 1 0
32 19 1 0
33 20 1 0
34 20 1 0
35 21 1 0
36 21 1 0
37 22 1 0
38 22 1 0
M END
> <ligand_id> (1885)
JYM_4CFN_C_1295
> <dft_energy> (1885)
-724378.8335856132
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
2.5880 -1.0776 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7665 -1.5792 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4767 -1.3717 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1101 -0.1169 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 0.1091 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 0.2185 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0626 2.1908 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6163 -1.3460 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2905 -0.9695 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9293 -1.8920 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2006 -2.5670 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5009 -0.6624 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4966 1.5856 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0907 -2.2024 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8236 -0.7124 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5547 1.0400 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1688 1.0283 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4826 0.4785 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6955 2.8296 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
4 3 1 0
5 4 2 0
6 2 1 0
7 6 2 0
7 5 1 0
8 7 1 0
9 8 1 0
9 1 1 0
10 5 1 0
11 1 1 0
12 1 1 0
13 1 1 0
14 2 1 0
15 3 1 0
16 4 1 0
17 6 1 0
18 8 1 0
19 8 1 0
20 9 1 0
21 9 1 0
22 10 1 0
M END
> <ligand_id> (1886)
JZ4_3HTB_A_167
> <dft_energy> (1886)
-267133.9226207812
$$$$
RDKit 3D
34 37 0 0 0 0 0 0 0 0999 V2000
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0.5045 1.0931 0.0877 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0060 1.8796 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4985 0.1718 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 -1.1805 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4001 1.8357 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1399 2.8583 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8450 2.0473 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9411 -0.9935 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5892 2.6907 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5043 -1.6426 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 -3.9171 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5593 -3.8230 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1264 -3.5711 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9979 2.6966 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
3 1 2 0
5 3 1 0
6 4 1 0
7 5 2 0
9 7 1 0
11 9 2 0
12 11 1 0
13 12 2 0
14 13 1 0
14 7 1 0
15 14 2 0
15 1 1 0
16 4 1 0
16 2 1 0
17 16 2 0
18 17 1 0
18 10 2 0
19 18 1 0
20 10 1 0
20 8 2 0
20 4 1 0
21 8 1 0
21 6 2 0
22 1 1 0
23 2 1 0
24 5 1 0
25 9 1 0
26 11 1 0
27 12 1 0
28 13 1 0
29 15 1 0
30 17 1 0
31 19 1 0
32 19 1 0
33 19 1 0
34 21 1 0
M END
> <ligand_id> (1887)
JZ8_3I65_A_1001
> <dft_energy> (1887)
-559695.690665841
$$$$
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
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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
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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
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1.7387 -1.2231 2.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.1139 0.4828 1.3476 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
> <ligand_id> (1888)
JZC_3INX_A_2001
> <dft_energy> (1888)
-937784.78663924
$$$$
RDKit 3D
42 42 0 0 0 0 0 0 0 0999 V2000
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2.9149 1.0151 0.6471 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4702 0.6962 1.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2699 1.8008 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4227 0.7528 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8601 0.4112 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5471 0.9516 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7918 1.7135 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
10 1 1 0
11 9 1 0
12 11 1 0
13 2 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
1 19 1 1
3 20 1 6
21 4 1 0
5 22 1 1
23 6 1 0
7 24 1 6
25 8 1 0
9 26 1 1
27 11 1 0
28 11 1 0
29 12 1 0
30 13 1 0
31 13 1 0
32 14 1 0
33 14 1 0
34 15 1 0
35 15 1 0
36 16 1 0
37 16 1 0
38 17 1 0
39 17 1 0
40 18 1 0
41 18 1 0
42 18 1 0
M END
> <ligand_id> (1889)
JZR_1PPJ_A_4004
> <dft_energy> (1889)
-579620.0318509117
$$$$
RDKit 3D
42 42 0 0 0 0 0 0 0 0999 V2000
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3.2084 0.3116 -1.7028 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.4660 0.7013 1.9012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3982 1.2593 0.7973 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6826 0.0470 1.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7881 1.7158 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8566 0.4147 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5410 0.9538 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 7 1 0
9 7 1 0
10 9 1 0
10 1 1 0
11 9 1 0
12 11 1 0
13 2 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
1 19 1 1
3 20 1 6
21 4 1 0
5 22 1 1
23 6 1 0
7 24 1 6
25 8 1 0
9 26 1 1
27 11 1 0
28 11 1 0
29 12 1 0
30 13 1 0
31 13 1 0
32 14 1 0
33 14 1 0
34 15 1 0
35 15 1 0
36 16 1 0
37 16 1 0
38 17 1 0
39 17 1 0
40 18 1 0
41 18 1 0
42 18 1 0
M END
> <ligand_id> (1890)
JZR_1YQ3_C_142
> <dft_energy> (1890)
-579617.9726911357
$$$$
RDKit 3D
42 42 0 0 0 0 0 0 0 0999 V2000
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10 1 1 0
11 9 1 0
12 11 1 0
13 2 1 0
14 13 1 0
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16 15 1 0
17 16 1 0
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1 19 1 6
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21 4 1 0
5 22 1 6
23 6 1 0
7 24 1 1
25 8 1 0
9 26 1 6
27 11 1 0
28 11 1 0
29 12 1 0
30 13 1 0
31 13 1 0
32 14 1 0
33 14 1 0
34 15 1 0
35 15 1 0
36 16 1 0
37 16 1 0
38 17 1 0
39 17 1 0
40 18 1 0
41 18 1 0
42 18 1 0
M END
> <ligand_id> (1891)
JZR_5Y7X_A_505
> <dft_energy> (1891)
-579617.7156842399
$$$$
RDKit 3D
49 51 0 0 0 0 0 0 0 0999 V2000
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39 17 1 0
40 22 1 0
41 22 1 0
42 23 1 0
43 23 1 0
44 23 1 0
45 24 1 0
46 24 1 0
47 25 1 0
48 25 1 0
49 25 1 0
M CHG 2 10 1 20 -1
M END
> <ligand_id> (1892)
K02_2UYI_B_604
> <dft_energy> (1892)
-1126798.7357317724
$$$$
RDKit 3D
52 54 0 0 0 0 0 0 0 0999 V2000
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15 14 1 0
16 14 1 0
17 14 1 0
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19 9 1 0
20 19 2 0
21 20 1 0
22 20 1 0
23 22 1 0
24 23 1 0
25 22 1 0
26 25 1 0
27 5 1 0
28 6 1 0
29 7 1 0
30 8 1 0
31 13 1 0
32 13 1 0
33 15 1 0
34 15 1 0
35 15 1 0
36 16 1 0
37 16 1 0
38 16 1 0
39 17 1 0
40 17 1 0
41 18 1 0
42 18 1 0
43 23 1 0
44 23 1 0
45 24 1 0
46 24 1 0
47 24 1 0
48 25 1 0
49 25 1 0
50 26 1 0
51 26 1 0
52 26 1 0
M CHG 2 10 1 21 -1
M END
> <ligand_id> (1893)
K03_2UYM_A_604
> <dft_energy> (1893)
-1151485.589700969
$$$$
RDKit 3D
54 55 0 0 0 0 0 0 0 0999 V2000
-0.3702 -4.5576 1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5136 -3.0917 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3642 -2.2173 2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1366 -2.9097 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2384 -1.1026 -1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5371 -0.5768 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5201 0.5875 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7170 1.0154 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5208 1.2887 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9003 3.3986 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4342 2.4168 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8958 3.8597 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8944 0.9831 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9628 1.7672 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4322 2.1601 2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 4 1 0
6 5 1 0
7 6 1 0
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9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
12 7 1 0
13 10 1 0
14 13 1 0
15 14 1 0
15 9 1 0
16 8 1 0
17 16 2 0
18 16 1 0
19 5 1 0
20 19 1 0
21 20 1 0
22 21 2 0
23 21 1 0
24 23 1 0
25 24 1 0
26 25 1 0
27 1 1 0
28 1 1 0
29 1 1 0
30 2 1 0
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33 3 1 0
34 4 1 0
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5 36 1 1
37 6 1 0
38 6 1 0
39 11 1 0
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41 14 1 0
42 14 1 0
43 19 1 0
44 19 1 0
45 20 1 0
46 23 1 0
47 23 1 0
48 24 1 0
49 24 1 0
50 25 1 0
51 25 1 0
52 26 1 0
53 18 1 0
54 26 1 0
M END
> <ligand_id> (1894)
K1T_4CK3_A_1213
> <dft_energy> (1894)
-770199.7775113574
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
2.3654 -0.6421 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2974 -0.3216 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2884 0.8569 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2728 1.4091 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1363 2.6825 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7747 1.9200 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 3 1 0
14 1 2 0
15 6 1 0
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16 15 2 0
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18 17 2 0
18 7 1 0
19 3 1 0
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21 4 1 0
22 5 1 0
23 5 1 0
24 5 1 0
25 6 1 0
26 7 1 0
27 10 1 0
28 12 1 0
29 13 1 0
30 13 1 0
31 16 1 0
32 17 1 0
33 18 1 0
M END
> <ligand_id> (1895)
K4T_6RIH_B_402
> <dft_energy> (1895)
-491037.5507348508
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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11 10 2 0
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12 10 1 0
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13 3 1 0
13 1 2 0
14 6 1 0
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15 12 1 0
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16 7 1 0
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18 17 1 0
19 18 1 0
19 14 1 0
20 3 1 0
21 4 1 0
22 5 1 0
23 6 1 0
24 7 1 0
25 8 1 0
26 9 1 0
27 11 1 0
12 28 1 6
16 29 1 1
30 17 1 0
31 17 1 0
32 18 1 0
33 18 1 0
34 19 1 0
35 19 1 0
M END
> <ligand_id> (1896)
K5E_3K5E_B_369
> <dft_energy> (1896)
-754214.8449707108
$$$$
RDKit 3D
45 47 0 0 0 0 0 0 0 0999 V2000
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13 12 1 0
14 13 2 0
14 9 1 0
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17 15 1 0
17 1 1 0
18 2 2 0
18 1 1 0
19 2 1 0
20 3 1 0
20 19 2 0
21 20 1 0
22 19 1 0
23 2 1 0
24 12 1 0
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26 5 1 0
26 24 1 0
26 8 1 0
27 7 1 0
27 8 1 0
28 7 1 0
29 11 1 0
30 3 1 0
31 5 1 0
32 5 1 0
33 6 1 0
34 6 1 0
35 7 1 0
36 8 1 0
37 8 1 0
38 9 1 0
39 10 1 0
40 13 1 0
41 17 1 0
42 18 1 0
43 27 1 0
44 27 1 0
45 28 1 0
M END
> <ligand_id> (1897)
K89_5T2P_E_201
> <dft_energy> (1897)
-1195143.5691946985
$$$$
RDKit 3D
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12 1 1 0
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28 27 2 0
29 28 1 0
30 29 2 0
31 30 1 0
32 31 2 0
32 27 1 0
33 3 1 0
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55 26 1 0
56 28 1 0
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58 30 1 0
59 32 1 0
M END
> <ligand_id> (1898)
KAO_4KAO_B_701
> <dft_energy> (1898)
-851523.6156923209
$$$$
RDKit 3D
30 29 0 0 0 0 0 0 0 0999 V2000
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28 13 1 0
29 12 1 0
30 13 1 0
M CHG 2 4 -1 12 1
M END
> <ligand_id> (1899)
KAP_3DU4_B_451
> <dft_energy> (1899)
-397807.65097595495
$$$$
RDKit 3D
62 65 0 0 0 0 0 0 0 0999 V2000
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60 32 1 0
61 32 1 0
62 32 1 0
M CHG 2 30 1 33 -1
M END
> <ligand_id> (1900)
KAZ_6RNK_A_401
> <dft_energy> (1900)
-901879.929111067
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
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11 10 1 0
13 3 2 0
14 13 1 0
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15 1 1 0
16 6 2 0
16 5 1 0
17 6 1 0
18 17 2 0
18 7 1 0
19 16 1 0
19 7 2 0
20 1 1 0
21 14 1 0
22 18 1 0
23 12 2 0
23 9 1 0
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24 12 1 0
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26 4 1 0
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30 10 1 0
31 11 1 0
32 12 1 0
33 13 1 0
34 15 1 0
35 17 1 0
36 19 1 0
37 20 1 0
38 20 1 0
39 20 1 0
40 21 1 0
41 22 1 0
42 24 1 0
M END
> <ligand_id> (1901)
KB0_4ZI1_A_601
> <dft_energy> (1901)
-627728.10703608
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
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34 16 1 0
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M END
> <ligand_id> (1902)
KBA_6GY9_A_600
> <dft_energy> (1902)
-585001.1500592163
$$$$
RDKit 3D
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M END
> <ligand_id> (1903)
KBR_5EL2_B_201
> <dft_energy> (1903)
-471942.3513662197
$$$$
RDKit 3D
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37 21 1 0
38 22 1 0
39 23 1 0
40 24 1 0
M END
> <ligand_id> (1904)
KC8_5OWS_B_1204
> <dft_energy> (1904)
-668821.1162782589
$$$$
RDKit 3D
51 53 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (1905)
KCD_6N4E_A_202
> <dft_energy> (1905)
-823535.9164492119
$$$$
RDKit 3D
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M END
> <ligand_id> (1906)
KDH_3NG5_A_128
> <dft_energy> (1906)
-1052867.9207361091
$$$$
RDKit 3D
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33 6 1 0
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37 20 1 0
38 21 1 0
39 22 1 0
40 24 1 0
41 25 1 0
42 28 1 0
43 28 1 0
44 28 1 0
45 29 1 0
M END
> <ligand_id> (1907)
KF1_6N7C_A_1201
> <dft_energy> (1907)
-809311.3724155029
$$$$
RDKit 3D
42 46 0 0 0 0 0 0 0 0999 V2000
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35 19 1 0
36 21 1 0
37 24 1 0
38 24 1 0
39 24 1 0
40 25 1 0
41 27 1 0
42 28 1 0
M END
> <ligand_id> (1908)
KF4_6N7D_A_1201
> <dft_energy> (1908)
-805515.5929618303
$$$$
RDKit 3D
52 54 0 0 0 0 0 0 0 0999 V2000
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48 24 1 0
49 24 1 0
50 27 1 0
51 27 1 0
52 27 1 0
M END
> <ligand_id> (1909)
KFY_6N8X_A_301
> <dft_energy> (1909)
-777710.2179355313
$$$$
RDKit 3D
52 54 0 0 0 0 0 0 0 0999 V2000
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52 27 1 0
M END
> <ligand_id> (1910)
KFY_6N8Y_A_301
> <dft_energy> (1910)
-777710.309313195
$$$$
RDKit 3D
28 28 0 0 0 0 0 0 0 0999 V2000
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6 21 1 1
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8 23 1 6
24 9 1 0
10 25 1 6
26 12 1 0
27 14 1 0
28 14 1 0
M END
> <ligand_id> (1911)
KG1_6F5W_A_417
> <dft_energy> (1911)
-456775.6712006252
$$$$
RDKit 3D
45 45 0 0 0 0 0 0 0 0999 V2000
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40 17 1 0
41 17 1 0
42 18 1 0
43 18 1 0
44 19 1 0
45 19 1 0
M END
> <ligand_id> (1912)
KGM_4BUQ_A_201
> <dft_energy> (1912)
-604302.6119148171
$$$$
RDKit 3D
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11 10 1 0
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14 13 1 0
15 14 1 0
16 15 1 0
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18 17 1 0
19 18 1 0
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3 23 1 6
24 4 1 0
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6 26 1 1
27 7 1 0
8 28 1 6
29 9 1 0
10 30 1 6
31 11 1 0
12 32 1 1
33 14 1 0
34 14 1 0
35 15 1 0
36 15 1 0
37 16 1 0
38 16 1 0
39 17 1 0
40 17 1 0
41 17 1 0
42 18 1 0
43 18 1 0
44 19 1 0
45 19 1 0
M END
> <ligand_id> (1913)
KGM_4XOE_A_301
> <dft_energy> (1913)
-604298.3770909033
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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3 2 1 0
4 3 1 0
5 3 1 0
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10 8 1 0
11 10 2 0
12 11 1 0
13 11 1 0
14 13 2 0
14 9 1 0
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16 15 2 0
17 16 1 0
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19 18 1 0
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21 19 1 0
22 19 1 0
23 18 1 0
24 23 2 0
24 15 1 0
25 1 1 0
26 1 1 0
27 2 1 0
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32 4 1 0
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34 5 1 0
35 6 1 0
36 6 1 0
37 9 1 0
38 12 1 0
39 12 1 0
40 16 1 0
41 17 1 0
42 23 1 0
43 24 1 0
M END
> <ligand_id> (1914)
KK3_4QAC_D_304
> <dft_energy> (1914)
-739609.0542800961
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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13 12 1 0
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14 9 1 0
15 7 2 0
16 11 1 0
17 16 1 0
18 17 1 0
19 18 2 0
20 19 1 0
20 16 2 0
21 17 1 0
22 1 1 0
23 2 1 0
24 5 1 0
25 6 1 0
26 8 1 0
27 10 1 0
28 12 1 0
29 13 1 0
30 14 1 0
31 18 1 0
32 21 1 0
33 21 1 0
34 21 1 0
M END
> <ligand_id> (1915)
KK7_6E2M_B_1001
> <dft_energy> (1915)
-582985.1892296774
$$$$
RDKit 3D
47 51 0 0 0 0 0 0 0 0999 V2000
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12 8 1 0
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18 17 1 0
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19 15 1 0
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35 8 1 0
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39 21 1 0
40 23 1 0
41 25 1 0
42 26 1 0
43 27 1 0
44 28 1 0
45 28 1 0
46 29 1 0
47 29 1 0
M END
> <ligand_id> (1916)
KK8_6E2N_B_1001
> <dft_energy> (1916)
-786756.6447542823
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
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0.8010 2.7395 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
4 3 1 0
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5 4 1 0
6 5 2 0
8 7 1 0
9 8 1 0
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11 6 1 0
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12 3 1 0
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15 6 1 0
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18 7 1 0
19 1 1 0
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23 7 1 0
24 7 1 0
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26 8 1 0
27 9 1 0
28 9 1 0
29 10 1 0
30 10 1 0
31 10 1 0
32 11 1 0
33 12 1 0
34 13 1 0
35 15 1 0
M END
> <ligand_id> (1917)
KMG_5W2S_A_505
> <dft_energy> (1917)
-741082.9140013426
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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26 14 1 0
27 15 1 0
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29 19 1 0
30 20 1 0
31 21 1 0
M END
> <ligand_id> (1918)
KMP_4REL_A_1001
> <dft_energy> (1918)
-646148.3309761835
$$$$
RDKit 3D
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26 14 1 0
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28 18 1 0
29 19 1 0
30 20 1 0
31 21 1 0
M END
> <ligand_id> (1919)
KMP_6M8B_A_501
> <dft_energy> (1919)
-646148.4540565065
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
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14 30 1 6
31 15 1 0
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19 36 1 6
37 20 1 0
21 38 1 1
39 22 1 0
M END
> <ligand_id> (1920)
KOT_3G2H_A_998
> <dft_energy> (1920)
-680723.4764871075
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
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31 10 1 0
32 12 1 0
33 13 1 0
34 15 1 0
35 18 1 0
36 19 1 0
37 20 1 0
M END
> <ligand_id> (1921)
KQE_6S11_A_502
> <dft_energy> (1921)
-807711.1269717674
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
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22 5 1 0
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24 12 1 0
25 14 1 0
26 15 1 0
27 16 1 0
28 18 1 0
29 18 1 0
30 18 1 0
M END
> <ligand_id> (1922)
KQK_6S17_A_511
> <dft_energy> (1922)
-497944.58962597686
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
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41 21 1 0
42 22 1 0
M END
> <ligand_id> (1923)
KQS_5ADZ_C_888
> <dft_energy> (1923)
-697878.5438544591
$$$$
RDKit 3D
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18 17 1 0
18 15 1 0
19 18 1 0
19 12 2 0
20 7 2 0
20 4 1 0
21 1 1 0
22 2 1 0
23 2 1 0
24 3 1 0
25 3 1 0
26 5 1 0
27 6 1 0
28 9 1 0
29 10 1 0
30 11 1 0
31 12 1 0
32 14 1 0
33 14 1 0
34 14 1 0
M END
> <ligand_id> (1924)
KQW_6S14_A_507
> <dft_energy> (1924)
-546539.7195428353
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
-1.5468 -1.4637 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5290 -0.0666 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2489 2.2668 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5518 1.0740 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2754 1.0250 0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5946 -3.3142 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8262 -2.3182 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2454 3.0328 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7411 3.2078 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4995 3.1262 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8419 2.2467 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
4 2 1 0
5 1 2 0
6 5 1 0
7 2 1 0
9 8 2 0
10 9 1 0
11 10 1 0
12 11 2 0
14 13 2 0
14 11 1 0
14 1 1 0
15 8 1 0
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16 13 1 0
16 12 1 0
17 13 1 0
17 6 2 0
18 10 2 0
18 7 1 0
19 1 1 0
20 3 1 0
21 3 1 0
22 3 1 0
23 4 1 0
24 4 1 0
25 4 1 0
26 5 1 0
27 6 1 0
28 8 1 0
29 9 1 0
30 12 1 0
31 16 1 0
M END
> <ligand_id> (1925)
KQZ_6S1H_A_504
> <dft_energy> (1925)
-487907.4503855181
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
-1.9170 1.1685 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7961 -1.1909 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7330 -2.5667 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6446 1.5999 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8026 3.7001 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4901 3.2131 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6250 1.8192 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8681 2.9200 0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.4747 -4.4516 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0132 -3.4201 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4508 2.7562 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5681 -3.4764 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0359 2.3892 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2353 1.4753 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8063 0.7819 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1216 -0.9865 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1875 -0.5644 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0659 -3.0076 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0078 4.7636 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3440 3.8674 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
7 6 2 0
8 1 1 0
9 4 1 0
9 3 2 0
10 5 1 0
11 7 1 0
12 11 2 0
12 5 1 0
13 12 1 0
14 13 2 0
14 6 1 0
15 5 1 0
17 16 2 0
18 17 1 0
18 1 1 0
19 16 1 0
19 15 2 0
20 8 2 0
21 20 1 0
21 2 1 0
22 21 1 0
22 4 2 0
23 18 2 0
23 15 1 0
24 3 1 0
25 4 1 0
26 6 1 0
27 7 1 0
28 8 1 0
29 9 1 0
30 10 1 0
31 10 1 0
32 10 1 0
33 11 1 0
34 13 1 0
35 14 1 0
36 16 1 0
37 17 1 0
M END
> <ligand_id> (1926)
KR8_6S1I_B_505
> <dft_energy> (1926)
-618350.6925199388
$$$$
RDKit 3D
34 37 0 0 0 0 0 0 0 0999 V2000
1.7386 -1.5784 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5317 -2.6948 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9275 -2.5318 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6103 0.1892 0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6174 -0.5717 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0150 0.5251 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3654 -0.3361 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6190 1.0962 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9810 3.2599 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3510 2.8930 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6171 1.5217 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9686 1.0085 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1737 1.7090 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2879 -2.4502 0.6140 F 0 0 0 0 0 0 0 0 0 0 0 0
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2.1144 -3.6830 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4345 0.4827 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7232 -2.5372 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2792 4.2992 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1405 3.6233 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3265 2.7668 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
6 5 1 0
6 4 1 0
7 1 1 0
8 4 1 0
9 8 1 0
9 5 1 0
10 4 1 0
12 11 2 0
13 12 1 0
14 13 1 0
14 7 2 0
15 14 1 0
16 9 1 0
17 11 1 0
17 10 2 0
18 15 2 0
19 18 1 0
19 7 1 0
20 19 1 0
20 3 2 0
21 13 2 0
21 10 1 0
22 1 1 0
23 2 1 0
24 3 1 0
25 5 1 0
26 5 1 0
27 6 1 0
28 6 1 0
29 8 1 0
30 8 1 0
9 31 1 6
32 11 1 0
33 12 1 0
34 15 1 0
M END
> <ligand_id> (1927)
KRK_6S1J_A_501
> <dft_energy> (1927)
-608879.0011734681
$$$$
RDKit 3D
27 29 0 0 0 0 0 0 0 0999 V2000
2.6578 -0.3950 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9243 1.8469 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5547 2.0340 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7668 0.8765 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6796 0.9354 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4896 0.6532 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.1915 -1.6304 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6030 -1.9008 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8617 -1.5646 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 -2.2647 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3224 -0.3335 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6105 2.6851 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1181 3.0172 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5438 -2.4010 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8886 -2.4844 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1200 -0.9444 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8892 -2.4524 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8054 -2.0889 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6353 -3.3424 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
4 3 1 0
5 4 1 0
6 5 1 0
7 5 2 0
8 2 1 0
8 1 2 0
9 6 2 0
10 9 1 0
10 7 1 0
11 10 1 0
12 7 1 0
13 1 1 0
14 13 1 0
15 11 2 0
16 15 1 0
16 12 2 0
17 4 2 0
17 1 1 0
18 2 1 0
19 3 1 0
20 6 1 0
21 12 1 0
22 13 1 0
23 14 1 0
24 14 1 0
25 14 1 0
26 15 1 0
27 16 1 0
M END
> <ligand_id> (1928)
KRQ_6S1B_A_507
> <dft_energy> (1928)
-473266.1915851414
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
2.8106 -2.5477 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.0159 0.2841 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0055 1.6599 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 2.3549 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8293 3.7057 -0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7871 1.6658 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8260 0.2730 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3344 -0.2887 2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3738 -2.3519 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 8 2 0
9 3 1 0
10 9 1 0
11 2 1 0
12 11 1 0
13 12 1 0
13 4 1 0
14 12 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 17 1 0
20 19 1 0
21 20 1 0
21 15 1 0
22 5 1 0
23 7 1 0
24 8 1 0
25 10 1 0
12 26 1 6
27 13 1 0
28 13 1 0
29 14 1 0
30 14 1 0
15 31 1 6
17 32 1 1
33 18 1 0
34 18 1 0
35 18 1 0
36 19 1 0
37 19 1 0
38 20 1 0
39 20 1 0
40 21 1 0
41 21 1 0
M END
> <ligand_id> (1929)
KRS_4YCU_A_601
> <dft_energy> (1929)
-626631.8181629733
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
-2.8015 -2.5511 -0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0091 1.6581 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8141 2.3960 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5136 1.0807 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7614 -2.5002 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5242 1.1733 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 2.3993 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 3.2888 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1549 2.4026 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5414 1.1587 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3159 1.9220 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0552 -0.3253 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3334 -0.2993 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 -2.3520 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5733 -1.3497 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 6 1 0
8 6 1 0
9 8 2 0
9 3 1 0
10 9 1 0
11 2 1 0
12 11 1 0
13 12 1 0
13 4 1 0
14 12 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 17 1 0
20 19 1 0
21 20 1 0
21 15 1 0
22 5 1 0
23 7 1 0
24 8 1 0
25 10 1 0
12 26 1 1
27 13 1 0
28 13 1 0
29 14 1 0
30 14 1 0
15 31 1 1
17 32 1 6
33 18 1 0
34 18 1 0
35 18 1 0
36 19 1 0
37 19 1 0
38 20 1 0
39 20 1 0
40 21 1 0
41 21 1 0
M END
> <ligand_id> (1930)
KRS_5ELO_D_602
> <dft_energy> (1930)
-626631.0233122824
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
2.8133 -2.5466 0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9196 -1.8892 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0040 1.6619 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8862 2.3561 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8284 3.7069 -0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7858 1.6663 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7252 -0.3485 1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5499 1.1469 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3271 1.9341 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3239 -0.2725 2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3596 -2.3462 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5651 -1.3657 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 6 1 0
8 6 1 0
9 8 2 0
9 3 1 0
10 9 1 0
11 2 1 0
12 11 1 0
13 12 1 0
13 4 1 0
14 12 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 17 1 0
20 19 1 0
21 20 1 0
21 15 1 0
22 5 1 0
23 7 1 0
24 8 1 0
25 10 1 0
12 26 1 6
27 13 1 0
28 13 1 0
29 14 1 0
30 14 1 0
15 31 1 6
17 32 1 1
33 18 1 0
34 18 1 0
35 18 1 0
36 19 1 0
37 19 1 0
38 20 1 0
39 20 1 0
40 21 1 0
41 21 1 0
M END
> <ligand_id> (1931)
KRS_6AQG_B_602
> <dft_energy> (1931)
-626631.7421593778
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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-2.3329 0.2904 -2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5732 1.3518 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 6 1 0
8 6 1 0
9 8 2 0
9 3 1 0
10 9 1 0
11 2 1 0
12 11 1 0
13 12 1 0
13 4 1 0
14 12 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 17 1 0
20 19 1 0
21 20 1 0
21 15 1 0
22 5 1 0
23 7 1 0
24 8 1 0
25 10 1 0
12 26 1 1
27 13 1 0
28 13 1 0
29 14 1 0
30 14 1 0
15 31 1 1
17 32 1 6
33 18 1 0
34 18 1 0
35 18 1 0
36 19 1 0
37 19 1 0
38 20 1 0
39 20 1 0
40 21 1 0
41 21 1 0
M END
> <ligand_id> (1932)
KRS_6NS0_A_602
> <dft_energy> (1932)
-626630.1305756781
$$$$
RDKit 3D
41 45 0 0 0 0 0 0 0 0999 V2000
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1.7999 -1.8836 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6990 -2.8085 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9603 -1.6717 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3447 0.3622 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8341 1.6290 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
5 1 1 0
6 5 1 0
7 6 1 0
8 6 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 1 0
14 12 2 0
14 8 1 0
15 14 1 0
15 7 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 1 0
20 19 2 0
21 20 1 0
22 18 2 0
22 21 1 0
23 22 1 0
24 23 2 0
24 16 1 0
25 1 1 0
26 1 1 0
27 2 1 0
28 2 1 0
29 3 1 0
30 3 1 0
31 4 1 0
32 4 1 0
33 5 1 0
34 10 1 0
35 13 1 0
36 13 1 0
37 17 1 0
38 19 1 0
39 20 1 0
40 21 1 0
41 24 1 0
M END
> <ligand_id> (1933)
KS1_4QMW_A_401
> <dft_energy> (1933)
-653908.9928335208
$$$$
RDKit 3D
41 45 0 0 0 0 0 0 0 0999 V2000
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1.4310 2.7137 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9600 -1.6724 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3449 0.3632 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8347 1.6311 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
5 1 1 0
6 5 1 0
7 6 1 0
8 6 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 1 0
14 12 2 0
14 8 1 0
15 14 1 0
15 7 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 1 0
20 19 2 0
21 20 1 0
22 18 2 0
22 21 1 0
23 22 1 0
24 23 2 0
24 16 1 0
25 1 1 0
26 1 1 0
27 2 1 0
28 2 1 0
29 3 1 0
30 3 1 0
31 4 1 0
32 4 1 0
33 5 1 0
34 10 1 0
35 13 1 0
36 13 1 0
37 17 1 0
38 19 1 0
39 20 1 0
40 21 1 0
41 24 1 0
M END
> <ligand_id> (1934)
KS1_5O2B_B_501
> <dft_energy> (1934)
-653908.9250439699
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
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8.0691 0.3954 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4371 2.2859 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0615 1.6280 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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5 2 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 8 1 0
9 3 1 0
10 9 1 0
11 10 1 0
12 7 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
16 12 1 0
17 14 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 20 1 0
23 22 2 0
23 17 1 0
24 1 1 0
2 25 1 1
3 26 1 6
27 4 1 0
5 28 1 6
29 6 1 0
7 30 1 1
9 31 1 1
32 10 1 0
33 10 1 0
34 11 1 0
35 16 1 0
36 18 1 0
37 19 1 0
38 21 1 0
39 21 1 0
40 21 1 0
41 22 1 0
42 23 1 0
M END
> <ligand_id> (1935)
KS2_5LRD_A_901
> <dft_energy> (1935)
-705433.874193364
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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6.8243 0.2330 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4382 0.4782 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8843 1.7497 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5397 1.9602 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9588 0.4833 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4294 1.7175 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1298 2.6061 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6083 0.3595 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5244 -0.5433 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9755 -2.1442 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2513 -0.0491 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0523 -0.9759 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4069 -1.6243 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7372 -2.0138 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0125 -3.4877 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3213 2.8036 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5167 -1.1511 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4553 -2.6663 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8869 -3.0387 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3925 -1.1894 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4821 1.0472 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5508 2.5571 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1063 2.9267 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 3 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 8 1 0
10 4 1 0
11 10 1 0
12 7 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 15 1 0
16 12 2 0
17 15 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
23 22 1 0
24 19 1 0
24 23 2 0
25 24 1 0
26 25 2 0
26 17 1 0
27 1 1 0
28 2 1 0
29 2 1 0
3 30 1 6
4 31 1 1
32 5 1 0
7 33 1 6
8 34 1 1
35 9 1 0
10 36 1 6
37 11 1 0
38 13 1 0
39 18 1 0
40 20 1 0
41 21 1 0
42 22 1 0
43 23 1 0
44 25 1 0
45 26 1 0
M END
> <ligand_id> (1936)
KS3_5LRE_A_901
> <dft_energy> (1936)
-777226.0389178514
$$$$
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
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-3.9864 2.4336 0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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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
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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
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2.2844 -1.9800 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4951 -2.5046 -0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (1937)
KSA_4WSQ_B_404
> <dft_energy> (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
> <ligand_id> (1938)
KSA_5M5A_A_404
> <dft_energy> (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
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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
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-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
> <ligand_id> (1939)
KSY_6NLN_D_202
> <dft_energy> (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
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-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
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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
> <ligand_id> (1940)
KT1_6NLM_G_201
> <dft_energy> (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
> <ligand_id> (1941)
KT4_6NLL_J_201
> <dft_energy> (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
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0.6922 -1.9976 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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0.3079 -0.1040 2.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (1942)
KTG_6NLK_J_201
> <dft_energy> (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
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-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
> <ligand_id> (1943)
KTK_4KTK_A_405
> <dft_energy> (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
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-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
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-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
> <ligand_id> (1944)
KTL_3L4V_A_1001
> <dft_energy> (1944)
-1362828.3203237744
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
2.4517 1.4119 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8304 -0.2043 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5968 -0.8666 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 0.1200 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5345 -0.1744 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 0.6452 -1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5355 0.2785 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3679 0.7483 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2808 0.4174 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3756 -0.3853 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6285 -0.5224 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1357 -1.5281 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9466 -2.4876 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1999 -2.1828 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6571 1.1400 0.4014 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1945 0.8064 -1.4837 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0699 2.5116 -0.5712 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 0.8564 2.6692 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5185 1.3738 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3917 -1.4693 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7655 -0.8911 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8280 -1.8136 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5997 -3.5100 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8258 -2.9426 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3419 1.8480 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1904 1.7373 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3496 1.3997 2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
4 3 2 0
4 1 1 0
5 4 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
12 7 1 0
13 5 2 0
14 13 1 0
15 14 2 0
15 3 1 0
16 2 1 0
16 1 1 0
17 6 1 0
17 5 1 0
18 1 2 0
19 9 1 0
20 2 2 0
21 6 1 0
22 6 1 0
23 8 1 0
24 10 1 0
25 11 1 0
26 12 1 0
27 13 1 0
28 14 1 0
29 15 1 0
30 16 1 0
31 17 1 0
32 19 1 0
M END
> <ligand_id> (1945)
KTV_6NLJ_D_201
> <dft_energy> (1945)
-573975.8203736268
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
-2.3379 1.3610 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4108 -0.3087 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6067 0.7289 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8020 -0.1114 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4566 -0.2405 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6340 0.6341 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0932 -1.4701 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8732 0.0902 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1508 0.3211 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8330 -0.8426 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1786 -0.5436 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4456 -2.0935 0.6000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4315 -1.3872 -0.4962 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 1.9603 0.3823 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4727 1.4357 0.4512 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0555 -0.6660 -0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6282 2.0948 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6805 0.5420 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5783 -0.0373 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0002 -1.1829 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6563 0.9741 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4091 -2.3779 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8725 -1.3060 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0117 2.6673 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0898 -2.1194 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1917 2.2801 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 2.3144 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0
6 4 2 0
7 5 2 0
8 5 1 0
8 1 2 0
9 4 1 0
10 8 1 0
11 10 2 0
11 3 1 0
12 3 2 0
12 1 1 0
13 10 1 0
14 7 1 0
14 4 1 0
15 6 1 0
16 9 2 0
17 9 1 0
17 2 1 0
18 1 1 0
19 2 1 0
20 2 1 0
21 2 1 0
22 3 1 0
23 7 1 0
24 11 1 0
25 12 1 0
26 14 1 0
27 15 1 0
28 15 1 0
M END
> <ligand_id> (1946)
KW7_6NOJ_A_400
> <dft_energy> (1946)
-517245.06866530416
$$$$
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
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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
> <ligand_id> (1947)
KWY_6NPT_A_801
> <dft_energy> (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
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-1.1459 2.8445 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
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-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
> <ligand_id> (1948)
KYJ_6NRJ_A_1101
> <dft_energy> (1948)
-956224.7447724772
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
2.9019 0.1796 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6282 -0.9487 1.7066 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5076 0.1934 -1.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6064 2.1836 0.4095 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.4206 -1.0615 0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9466 -1.3507 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1391 0.9705 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3200 -1.5194 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5364 0.8303 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3229 -0.1826 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1156 -0.3871 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9538 -1.4109 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6523 0.9979 -0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5999 -0.7122 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0784 -0.1671 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8453 0.9918 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5997 2.2622 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2017 2.9809 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0287 -1.9015 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8432 -1.7313 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 -2.1024 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7778 -2.4758 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1480 1.7119 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1907 -0.4697 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3538 -2.2954 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0
6 4 2 0
7 2 1 0
7 1 1 0
8 7 1 0
8 4 1 0
9 5 1 0
11 9 2 0
12 9 1 0
12 4 1 0
13 11 1 0
13 10 2 0
14 12 2 0
14 10 1 0
15 1 2 0
16 2 1 0
17 2 1 0
18 3 1 0
19 5 1 0
20 5 1 0
7 21 1 6
22 8 1 0
23 8 1 0
24 10 1 0
25 11 1 0
26 13 1 0
27 14 1 0
M END
> <ligand_id> (1949)
KYN_5NAK_A_504
> <dft_energy> (1949)
-454321.61669177195
$$$$
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
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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
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1.1612 -1.0879 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (1950)
KYZ_6S7K_C_501
> <dft_energy> (1950)
-1061140.914560352
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
3.9427 0.0334 -1.4393 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 0.6923 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9341 0.0446 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 2.0507 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3168 2.7422 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2247 2.0971 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 0.7419 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 0.0662 1.2399 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3824 0.3339 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2081 1.3773 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0470 2.2446 1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0335 1.0997 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3940 -0.2561 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2350 -2.2327 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8052 -1.0133 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4662 3.7958 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 2.6389 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7680 2.8851 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6659 2.6303 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2266 1.0021 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3385 1.8091 -2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9368 1.0747 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5416 -0.9231 -2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1096 -2.4895 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5796 -1.6838 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 3 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 10 1 0
12 10 1 0
13 12 1 0
14 13 1 0
15 14 2 0
15 9 1 0
16 15 1 0
17 16 1 0
18 17 2 0
19 17 1 0
19 8 1 0
20 1 1 0
21 3 1 0
22 4 1 0
23 5 1 0
24 6 1 0
8 25 1 1
26 11 1 0
27 12 1 0
28 12 1 0
29 13 1 0
30 13 1 0
31 14 1 0
32 16 1 0
33 19 1 0
M END
> <ligand_id> (1951)
KZ9_2X7C_A_1365
> <dft_energy> (1951)
-753445.8481648591
$$$$
RDKit 3D
58 61 0 0 0 0 0 0 0 0999 V2000
-1.9916 -1.6305 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5892 -0.3161 -3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4892 1.2183 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8914 2.5045 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 -1.4675 1.9641 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3079 1.8411 2.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9130 0.4108 1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6259 -0.5994 1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 -0.6340 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3795 -2.9108 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9762 -0.3334 -4.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1574 -2.0210 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4382 2.4210 2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0719 1.9511 2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0625 0.2719 2.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5043 0.2282 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1636 -1.8376 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6960 -3.7960 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8390 -1.6949 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0095 2.5233 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0
7 6 1 0
9 7 2 0
9 5 1 0
10 5 1 0
11 10 2 0
11 7 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
16 8 1 0
16 1 2 0
17 16 2 0
18 8 1 0
19 18 1 0
20 19 1 0
21 20 1 0
22 21 1 0
23 22 1 0
23 8 1 0
24 16 1 0
25 24 2 0
25 3 1 0
26 3 2 0
27 26 1 0
27 2 1 0
28 26 1 0
29 28 2 0
29 24 1 0
30 4 1 0
30 3 1 0
31 4 2 0
32 2 1 0
33 2 1 0
34 2 1 0
35 5 1 0
36 6 1 0
37 6 1 0
38 9 1 0
39 12 1 0
40 13 1 0
41 14 1 0
42 15 1 0
43 18 1 0
44 18 1 0
45 19 1 0
46 19 1 0
47 20 1 0
48 20 1 0
49 21 1 0
50 21 1 0
51 22 1 0
52 22 1 0
53 23 1 0
54 23 1 0
55 25 1 0
56 28 1 0
57 29 1 0
58 30 1 0
M END
> <ligand_id> (1952)
KZK_6S7U_A_501
> <dft_energy> (1952)
-1102574.4902545344
$$$$
RDKit 3D
60 64 0 0 0 0 0 0 0 0999 V2000
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-2.4821 -2.4659 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 -2.6722 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2791 -3.5121 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 -2.0443 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9984 -3.3157 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9648 -1.3927 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0752 1.2266 -3.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2954 0.5625 -3.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 -2.0494 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1045 -0.3680 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8623 -0.1461 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7397 3.4886 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7585 2.0878 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 1.8530 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 2 0
7 5 1 0
8 7 1 0
8 6 2 0
9 6 1 0
10 9 1 0
11 10 1 0
12 11 2 0
13 12 1 0
15 13 2 0
16 15 1 0
17 16 2 0
17 11 1 0
17 8 1 0
18 14 1 0
18 4 2 0
19 18 2 0
20 14 1 0
21 20 1 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
27 22 1 0
28 27 1 0
28 14 1 0
29 18 1 0
30 29 2 0
30 3 1 0
31 3 2 0
32 31 1 0
32 2 1 0
33 31 1 0
34 33 2 0
34 29 1 0
35 5 1 0
35 3 1 0
36 10 2 0
37 2 1 0
38 2 1 0
39 2 1 0
40 7 1 0
41 7 1 0
42 9 1 0
43 12 1 0
44 13 1 0
45 15 1 0
46 16 1 0
47 20 1 0
48 20 1 0
49 21 1 0
50 21 1 0
51 23 1 0
52 24 1 0
53 25 1 0
54 26 1 0
55 28 1 0
56 28 1 0
57 30 1 0
58 33 1 0
59 34 1 0
60 35 1 0
M END
> <ligand_id> (1953)
KZN_6S7Z_C_501
> <dft_energy> (1953)
-1254850.7620581463
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
4.3221 0.9690 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8794 3.0597 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4461 2.7467 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7404 -3.4903 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8249 0.7310 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 1 0
4 3 2 0
5 4 1 0
6 5 2 0
10 6 1 0
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12 7 1 0
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14 1 1 0
15 10 2 0
15 8 1 0
15 3 1 0
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16 9 1 0
16 8 2 0
17 13 1 0
17 11 1 0
18 1 1 0
19 1 1 0
20 2 1 0
21 2 1 0
22 2 1 0
23 3 1 0
24 4 1 0
25 5 1 0
26 6 1 0
27 9 1 0
28 9 1 0
29 14 1 0
30 14 1 0
M END
> <ligand_id> (1954)
L07_3W3K_B_901
> <dft_energy> (1954)
-669074.4256230906
$$$$
RDKit 3D
55 60 0 0 0 0 0 0 0 0999 V2000
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2.2751 -2.3395 2.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9231 -2.4193 2.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3591 2.0138 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7120 0.9818 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 -1.0274 2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6864 3.0925 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1176 0.2452 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7821 2.2085 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6941 3.0663 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7954 2.1024 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8233 -3.2345 2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3980 -3.3609 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
4 3 2 0
5 2 1 0
7 6 2 0
12 11 2 0
14 13 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 3 1 0
20 2 2 0
21 9 1 0
21 5 1 0
21 4 1 0
22 5 2 0
23 22 1 0
23 9 2 0
24 23 1 0
24 8 2 0
24 6 1 0
25 7 1 0
26 25 2 0
26 8 1 0
27 10 1 0
27 9 1 0
28 10 2 0
29 10 1 0
30 29 1 0
30 19 1 0
31 30 1 0
31 13 2 0
31 11 1 0
32 12 1 0
33 32 2 0
33 13 1 0
34 19 2 0
34 15 1 0
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35 1 1 0
36 1 1 0
37 1 1 0
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39 4 1 0
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41 7 1 0
42 8 1 0
43 11 1 0
44 12 1 0
45 15 1 0
46 16 1 0
47 17 1 0
48 18 1 0
49 25 1 0
50 26 1 0
51 27 1 0
52 29 1 0
53 29 1 0
54 32 1 0
55 33 1 0
M END
> <ligand_id> (1955)
L0M_6NSS_A_801
> <dft_energy> (1955)
-920412.9436341109
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
-4.0461 -0.4250 -1.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2258 -1.4420 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 2.2769 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7534 3.5494 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4082 -2.8314 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
6 5 2 0
7 6 1 0
8 7 1 0
9 7 2 0
10 9 1 0
11 10 2 0
11 8 1 0
12 3 1 0
13 12 1 0
13 9 1 0
14 6 1 0
15 14 2 0
15 13 1 0
16 1 1 0
17 1 1 0
18 1 1 0
19 3 1 0
20 4 1 0
21 4 1 0
22 4 1 0
23 5 1 0
24 8 1 0
25 11 1 0
26 12 1 0
27 12 1 0
28 15 1 0
M END
> <ligand_id> (1956)
L21_2W6Z_A_1447
> <dft_energy> (1956)
-416098.2299830852
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
3.8339 -1.3285 -0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 -0.5535 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8700 1.2166 0.0019 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1496 1.2881 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5198 -0.9863 0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6093 0.0364 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8153 -0.2512 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2833 -1.5677 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6572 -1.7293 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4987 -0.7103 -0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9524 0.5101 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6491 0.7863 -0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8034 1.5598 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7089 -0.9198 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7003 -2.3048 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6309 2.2231 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5950 -2.3939 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 -2.7110 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4308 2.4783 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7784 1.3802 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 2 0
6 5 1 0
6 4 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
12 7 1 0
13 11 1 0
14 1 1 0
15 1 1 0
16 4 1 0
17 8 1 0
18 9 1 0
19 13 1 0
20 13 1 0
M END
> <ligand_id> (1957)
L22_2W70_A_1447
> <dft_energy> (1957)
-591977.5487706901
$$$$
RDKit 3D
55 58 0 0 0 0 0 0 0 0999 V2000
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5.7749 1.6188 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5132 -3.8089 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 -2.9216 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5488 -2.6949 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1043 -0.6791 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 -1.0261 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0923 0.4119 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3206 1.0853 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2812 1.3740 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3775 -0.0507 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3266 2.7806 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9942 1.8170 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 0.9390 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4629 4.3292 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
3 1 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
12 7 2 0
12 2 1 0
13 8 1 0
14 13 2 0
15 9 1 0
16 15 1 0
16 13 1 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 17 1 0
23 20 1 0
24 23 2 0
25 23 1 0
26 25 1 0
27 26 1 0
28 27 1 0
29 28 1 0
30 29 1 0
31 29 2 0
32 26 1 0
33 32 1 0
34 32 2 0
35 1 1 0
36 1 1 0
37 4 1 0
9 38 1 1
39 10 1 0
40 10 1 0
41 11 1 0
42 15 1 0
43 15 1 0
44 18 1 0
45 19 1 0
46 21 1 0
47 22 1 0
48 25 1 0
26 49 1 1
50 27 1 0
51 27 1 0
52 28 1 0
53 28 1 0
54 30 1 0
55 33 1 0
M END
> <ligand_id> (1958)
L34_4B4V_A_2001
> <dft_energy> (1958)
-1057933.420131926
$$$$
RDKit 3D
44 44 0 0 0 0 0 0 0 0999 V2000
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3.4534 0.1347 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3941 2.0186 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3278 -0.3469 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9979 0.1704 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1921 -0.8490 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 1.1552 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0919 2.4065 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4941 1.7691 -2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 2.1872 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1856 2.6485 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5200 2.7010 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0231 2.0630 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3426 1.6326 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 5 2 0
10 2 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 10 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 18 1 0
21 20 2 0
21 15 1 0
22 3 1 0
23 4 1 0
24 4 1 0
25 7 1 0
26 7 1 0
27 8 1 0
28 8 1 0
29 8 1 0
30 11 1 0
31 11 1 0
32 12 1 0
33 12 1 0
34 13 1 0
35 13 1 0
36 13 1 0
37 14 1 0
38 14 1 0
39 16 1 0
40 17 1 0
41 19 1 0
42 19 1 0
43 20 1 0
44 21 1 0
M END
> <ligand_id> (1959)
L36_6GJM_A_201
> <dft_energy> (1959)
-612509.9723564596
$$$$
RDKit 3D
56 57 0 0 0 0 0 0 0 0999 V2000
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6.0809 -2.0768 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1298 -1.9155 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4241 -1.2363 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 0.0234 2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0713 0.7895 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4997 1.5873 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6296 1.1865 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5460 2.5232 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9802 4.0411 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7420 3.5655 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9797 -2.5739 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5281 1.2728 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2554 -2.9533 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5337 -2.2139 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7384 0.4397 2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4795 1.5199 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5473 -1.1022 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 2 1 0
6 5 1 0
7 6 1 0
8 6 1 0
11 9 1 0
12 11 1 0
15 12 1 0
16 14 1 0
17 15 1 0
18 16 2 0
19 18 1 0
19 10 1 0
19 9 1 0
20 14 1 0
20 13 1 0
20 10 1 0
21 3 1 0
23 10 2 0
24 11 1 0
26 12 1 0
27 14 2 0
28 15 1 0
28 9 1 0
29 17 1 0
30 29 1 0
30 25 2 0
30 22 2 0
30 21 1 0
31 1 1 0
32 1 1 0
33 21 1 0
2 34 1 6
35 5 1 0
36 5 1 0
37 6 1 0
38 7 1 0
39 7 1 0
40 7 1 0
41 8 1 0
42 8 1 0
43 8 1 0
9 44 1 1
11 45 1 6
12 46 1 6
47 13 1 0
48 13 1 0
49 13 1 0
15 50 1 1
51 16 1 0
52 17 1 0
53 17 1 0
54 18 1 0
55 24 1 0
56 26 1 0
M END
> <ligand_id> (1960)
L3U_6Q8B_A_901
> <dft_energy> (1960)
-1205269.4544159772
$$$$
RDKit 3D
31 31 0 0 0 0 0 0 0 0999 V2000
1.4157 0.1142 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5215 -3.7760 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7819 -2.3677 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9568 -2.0962 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6391 2.5364 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 -1.4299 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7903 -1.0921 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8157 -1.0499 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7589 0.4693 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 1 2 0
5 1 1 0
6 3 1 0
7 4 1 0
8 5 1 0
10 9 1 0
10 2 1 0
11 4 1 0
11 3 1 0
12 6 1 0
13 5 2 0
14 6 2 0
15 12 1 0
16 7 1 0
17 7 1 0
18 7 1 0
19 8 1 0
20 8 1 0
21 8 1 0
22 9 1 0
23 9 1 0
24 9 1 0
25 10 1 0
26 10 1 0
27 11 1 0
28 12 1 0
29 15 1 0
30 15 1 0
31 15 1 0
M END
> <ligand_id> (1961)
L46_4LZS_A_201
> <dft_energy> (1961)
-432516.5839003105
$$$$
RDKit 3D
48 51 0 0 0 0 0 0 0 0999 V2000
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1.7189 -0.3586 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8200 1.5041 0.3046 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 1.2294 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1752 2.8801 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2169 1.0661 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4632 -0.6345 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4026 -0.5638 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5744 -0.9528 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2438 1.4861 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5639 1.7335 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7938 3.4454 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7741 0.5936 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6808 0.5948 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1237 -1.0984 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0687 -2.1445 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9548 -1.8066 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8288 0.0486 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8804 1.5108 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1965 3.0632 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1447 3.1110 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4089 3.5223 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5561 1.1914 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7898 1.6359 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0
4 3 1 0
6 5 1 0
6 4 2 0
7 1 1 0
9 7 1 0
9 8 1 0
10 6 1 0
11 10 1 0
11 3 2 0
12 5 2 0
13 5 1 0
13 2 1 0
14 2 1 0
15 14 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
22 21 1 0
23 22 1 0
23 2 1 0
24 23 2 0
25 22 1 0
26 9 1 0
26 4 1 0
27 1 1 0
28 1 1 0
2 29 1 1
30 7 1 0
31 7 1 0
32 8 1 0
33 8 1 0
34 8 1 0
9 35 1 6
36 10 1 0
37 13 1 0
38 14 1 0
39 14 1 0
40 17 1 0
41 18 1 0
42 19 1 0
43 20 1 0
44 25 1 0
45 25 1 0
46 25 1 0
47 26 1 0
48 26 1 0
M END
> <ligand_id> (1962)
L4Y_6NW2_A_301
> <dft_energy> (1962)
-742217.6659757955
$$$$
RDKit 3D
32 35 0 0 0 0 0 0 0 0999 V2000
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2.3403 0.3240 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3567 1.1550 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6459 1.0148 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9350 0.0513 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8584 1.2762 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7104 2.9684 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1111 1.9020 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4294 1.6580 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9432 -0.0590 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 -1.5088 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8517 -1.2640 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 1 2 0
5 4 1 0
6 5 1 0
7 6 1 0
8 6 2 0
9 8 1 0
10 9 2 0
10 5 1 0
11 10 1 0
12 11 1 0
13 12 2 0
13 1 1 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 14 1 0
20 4 1 0
20 3 1 0
21 2 1 0
22 3 1 0
23 7 1 0
24 7 1 0
25 7 1 0
26 11 1 0
27 11 1 0
28 15 1 0
29 16 1 0
30 17 1 0
31 18 1 0
32 19 1 0
M END
> <ligand_id> (1963)
L5S_4C67_A_1170
> <dft_energy> (1963)
-750888.111920922
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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-4.6304 0.7911 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
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-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
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-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
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-3.2560 2.3534 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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2.6870 -1.5336 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (1964)
L5Y_4CC6_A_1311
> <dft_energy> (1964)
-746753.9570487576
$$$$
RDKit 3D
50 54 0 0 0 0 0 0 0 0999 V2000
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5.4696 -0.0899 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1252 1.2451 -0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8634 1.8523 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1334 1.2899 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7151 2.3186 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9273 3.1208 1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3742 -0.4597 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 2 0
6 2 1 0
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9 8 2 0
9 4 1 0
10 8 1 0
11 10 2 0
12 11 1 0
12 9 1 0
13 12 1 0
14 11 1 0
15 14 1 0
15 13 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 17 1 0
20 19 2 0
21 16 1 0
22 21 2 0
22 20 1 0
23 22 1 0
24 14 1 0
25 24 2 0
26 25 1 0
27 26 2 0
28 27 1 0
29 28 2 0
29 24 1 0
30 29 1 0
31 30 1 0
32 3 1 0
33 7 1 0
34 7 1 0
35 7 1 0
36 13 1 0
37 18 1 0
38 18 1 0
39 18 1 0
40 19 1 0
41 20 1 0
42 21 1 0
43 23 1 0
44 25 1 0
45 26 1 0
46 27 1 0
47 28 1 0
48 31 1 0
49 31 1 0
50 31 1 0
M END
> <ligand_id> (1965)
L66_4GK2_A_1001
> <dft_energy> (1965)
-894503.4096005835
$$$$
RDKit 3D
50 54 0 0 0 0 0 0 0 0999 V2000
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2.1333 1.2899 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7157 2.3182 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3811 0.5574 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 6 1 0
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12 11 1 0
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16 15 1 0
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18 17 1 0
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20 19 2 0
21 16 1 0
22 21 2 0
22 20 1 0
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26 25 1 0
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28 27 1 0
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29 24 1 0
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31 30 1 0
32 3 1 0
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34 7 1 0
35 7 1 0
36 13 1 0
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38 18 1 0
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40 19 1 0
41 20 1 0
42 21 1 0
43 23 1 0
44 25 1 0
45 26 1 0
46 27 1 0
47 28 1 0
48 31 1 0
49 31 1 0
50 31 1 0
M END
> <ligand_id> (1966)
L66_5IA2_A_1001
> <dft_energy> (1966)
-894503.6531488805
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
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36 14 1 0
37 15 1 0
38 16 1 0
39 18 1 0
40 18 1 0
41 20 1 0
42 21 1 0
43 23 1 0
M END
> <ligand_id> (1967)
L81_2XJJ_B_1225
> <dft_energy> (1967)
-625461.7742524969
$$$$
RDKit 3D
56 60 0 0 0 0 0 0 0 0999 V2000
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10 9 1 0
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20 19 1 0
21 20 1 0
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22 20 1 0
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24 23 1 0
24 19 1 0
25 22 1 0
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50 27 1 0
51 28 1 0
52 29 1 0
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54 32 1 0
55 32 1 0
56 32 1 0
M END
> <ligand_id> (1968)
L8D_6NYH_A_301
> <dft_energy> (1968)
-907458.9180473754
$$$$
RDKit 3D
49 53 0 0 0 0 0 0 0 0999 V2000
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48 28 1 0
49 30 1 0
M END
> <ligand_id> (1969)
L9W_6SFC_A_503
> <dft_energy> (1969)
-1073195.2473104356
$$$$
RDKit 3D
56 58 0 0 0 0 0 0 0 0999 V2000
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56 25 1 0
M END
> <ligand_id> (1970)
LAB_2V52_B_401
> <dft_energy> (1970)
-1010029.4135831654
$$$$
RDKit 3D
56 58 0 0 0 0 0 0 0 0999 V2000
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13 12 1 0
14 13 1 0
14 7 1 0
15 13 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 17 1 0
20 19 2 0
21 20 1 0
22 21 1 0
23 22 1 0
24 23 1 0
25 23 2 0
26 25 1 0
26 11 1 0
27 26 2 0
28 3 1 0
4 29 1 1
30 5 1 0
31 5 1 0
32 8 1 0
33 9 1 0
34 9 1 0
10 35 1 6
36 12 1 0
37 12 1 0
13 38 1 1
39 15 1 0
40 15 1 0
41 16 1 0
42 16 1 0
17 43 1 1
44 18 1 0
45 18 1 0
46 18 1 0
47 19 1 0
48 20 1 0
49 21 1 0
50 21 1 0
51 22 1 0
52 22 1 0
53 24 1 0
54 24 1 0
55 24 1 0
56 25 1 0
M END
> <ligand_id> (1971)
LAB_5ZZA_A_401
> <dft_energy> (1971)
-1010029.9704655419
$$$$
RDKit 3D
36 36 0 0 0 0 0 0 0 0999 V2000
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-2.7437 -0.1894 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1975 0.4556 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8478 1.7410 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3611 1.0205 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7438 2.0299 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2435 2.7628 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3221 4.3768 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4752 3.2945 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9706 4.0819 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
5 1 1 0
6 2 2 0
7 1 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 8 2 0
17 10 2 0
1 18 1 1
19 4 1 0
20 4 1 0
21 5 1 0
22 5 1 0
23 7 1 0
24 9 1 0
25 9 1 0
26 11 1 0
27 11 1 0
28 12 1 0
29 12 1 0
30 13 1 0
31 13 1 0
32 14 1 0
33 14 1 0
34 15 1 0
35 15 1 0
36 15 1 0
M END
> <ligand_id> (1972)
LAE_2Q0O_A_1001
> <dft_energy> (1972)
-517670.5524822632
$$$$
RDKit 3D
20 19 0 0 0 0 0 0 0 0999 V2000
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3.0334 -0.3375 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5822 1.5200 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 1.3759 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8224 0.8101 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 0.5533 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6311 -1.0104 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 2.4377 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1281 -1.6302 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 3 1 0
8 4 1 0
9 5 1 0
10 6 2 0
11 1 1 0
12 2 1 0
13 2 1 0
3 14 1 1
4 15 1 6
5 16 1 6
17 6 1 0
18 7 1 0
19 8 1 0
20 9 1 0
M END
> <ligand_id> (1973)
LAI_3LBC_B_1551
> <dft_energy> (1973)
-359583.5748365792
$$$$
RDKit 3D
45 46 0 0 0 0 0 0 0 0999 V2000
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0.5632 2.3008 -0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7431 1.4461 -0.3587 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2948 2.6675 0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7655 -0.2111 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1643 1.4804 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8152 1.3667 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6756 3.3629 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4828 0.4194 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1722 1.2789 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9995 -1.1415 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0630 -3.1207 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7544 -2.0214 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3772 -1.6092 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 6 1 0
10 9 1 0
11 9 1 0
11 3 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 13 1 0
21 20 1 0
21 18 1 0
22 21 1 0
23 22 1 0
24 1 1 0
2 25 1 6
3 26 1 6
27 4 1 0
6 28 1 1
29 7 1 0
30 7 1 0
31 8 1 0
9 32 1 1
33 10 1 0
11 34 1 6
13 35 1 6
14 36 1 1
37 15 1 0
16 38 1 6
39 17 1 0
18 40 1 1
41 19 1 0
21 42 1 6
43 22 1 0
44 22 1 0
45 23 1 0
M END
> <ligand_id> (1974)
LB2_4R2F_A_501
> <dft_energy> (1974)
-815039.6406255201
$$$$
RDKit 3D
45 46 0 0 0 0 0 0 0 0999 V2000
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2.1804 3.0921 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7366 -0.4170 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 1.4525 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1281 2.1024 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5924 -0.2663 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
5 8 1 1
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
12 13 1 6
14 12 1 0
15 14 1 0
16 12 1 0
17 16 1 0
18 16 1 0
18 10 1 0
19 18 1 0
20 5 1 0
21 20 1 0
22 20 1 0
22 3 1 0
23 22 1 0
24 1 1 0
25 2 1 0
26 2 1 0
3 27 1 1
28 6 1 0
29 6 1 0
30 7 1 0
31 9 1 0
32 9 1 0
10 33 1 1
34 13 1 0
35 14 1 0
36 14 1 0
37 15 1 0
16 38 1 6
39 17 1 0
18 40 1 6
41 19 1 0
20 42 1 6
43 21 1 0
22 44 1 6
45 23 1 0
M END
> <ligand_id> (1975)
LBS_4FFI_C_602
> <dft_energy> (1975)
-815032.1424485723
$$$$
RDKit 3D
39 43 0 0 0 0 0 0 0 0999 V2000
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1.0482 1.0709 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 -2.9736 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 0.8982 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 2.2546 -3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8231 3.4648 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1186 3.3064 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5815 1.9255 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
6 1 2 0
7 1 1 0
8 7 1 0
9 8 1 0
10 9 1 0
10 2 1 0
11 9 2 0
12 4 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 12 2 0
18 15 2 0
19 18 1 0
20 19 2 0
20 16 1 0
21 13 1 0
22 21 2 0
23 22 1 0
24 23 2 0
25 24 1 0
26 25 2 0
26 21 1 0
27 3 1 0
28 5 1 0
29 6 1 0
30 8 1 0
31 8 1 0
32 10 1 0
13 33 1 1
34 20 1 0
35 22 1 0
36 23 1 0
37 24 1 0
38 25 1 0
39 26 1 0
M END
> <ligand_id> (1976)
LD1_3VHV_A_1
> <dft_energy> (1976)
-951896.3521042627
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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-3.3519 3.1450 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0406 2.7340 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9943 2.2458 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3694 0.3826 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4310 -0.4192 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4297 -1.6030 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5162 -3.0164 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4183 -1.2618 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3679 -2.8829 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 1 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
10 1 1 0
11 10 1 0
12 11 2 0
13 11 1 0
14 13 2 0
15 14 1 0
15 12 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 18 1 0
22 21 1 0
23 21 1 0
24 23 1 0
25 23 1 0
25 16 1 0
26 25 1 0
27 2 1 0
28 3 1 0
29 4 1 0
30 5 1 0
31 7 1 0
32 8 1 0
33 9 1 0
34 12 1 0
16 35 1 6
18 36 1 6
37 19 1 0
38 19 1 0
39 20 1 0
21 40 1 1
41 22 1 0
23 42 1 6
43 24 1 0
25 44 1 1
45 26 1 0
M END
> <ligand_id> (1977)
LEW_3G2L_A_998
> <dft_energy> (1977)
-777200.2136326822
$$$$
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
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-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
> <ligand_id> (1978)
LF7_6B1E_A_801
> <dft_energy> (1978)
-614626.5489604799
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
-2.0590 -1.0443 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5340 -0.8867 0.0910 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1401 -0.0761 -1.1842 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1446 1.3322 -0.6392 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6134 1.0489 0.8049 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1302 0.8247 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6602 0.1931 0.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0701 -2.1362 0.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9461 -0.6706 -1.8319 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9793 2.1586 -0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0804 -0.1248 1.2121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -0.3971 0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2354 -1.7732 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5017 -1.4125 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9603 -0.0565 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9184 1.8346 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3046 1.8652 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3885 0.8398 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6821 1.6147 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 0.4696 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 -2.1955 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7491 -0.5272 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7473 1.6658 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 -1.1015 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 1 1 0
2 8 1 6
9 3 1 0
10 4 1 0
11 5 1 0
11 2 1 0
12 6 1 0
13 1 1 0
14 1 1 0
3 15 1 6
4 16 1 6
5 17 1 1
18 6 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 12 1 0
M END
> <ligand_id> (1979)
LFR_2CGL_A_1481
> <dft_energy> (1979)
-431505.8838004011
$$$$
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
> <ligand_id> (1980)
LG7_2IHQ_A_90
> <dft_energy> (1980)
-656586.6835793025
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
1.2728 -0.7695 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9334 0.7107 -0.4127 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2719 -1.6320 -0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4145 -1.1420 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1045 1.4743 -0.3263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0652 1.1268 0.6920 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9267 2.1479 0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9443 -0.0472 1.1729 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4887 -0.5693 2.3921 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 -1.1684 0.1245 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9183 -0.8524 -1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6607 0.3502 -1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 0.8738 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8549 0.8605 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5193 1.4844 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3866 2.8992 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9435 0.3501 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 -1.0563 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4957 -2.0423 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9641 -0.8955 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7566 -1.6420 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 1.0973 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 1 2 0
5 2 1 0
6 2 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
10 3 1 0
11 10 1 0
12 11 1 0
2 13 1 6
14 5 1 0
6 15 1 1
16 7 1 0
8 17 1 1
18 9 1 0
10 19 1 1
20 11 1 0
21 11 1 0
22 12 1 0
M END
> <ligand_id> (1981)
LGC_1E6X_M_999
> <dft_energy> (1981)
-430754.6763514895
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
1.2726 -0.7695 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9333 0.7108 -0.4130 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2718 -1.6319 -0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 -1.1421 -0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1045 1.4742 -0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0652 1.1273 0.6915 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9273 2.1477 0.2362 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9438 -0.0467 1.1734 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4870 -0.5684 2.3923 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0429 -1.1683 0.1254 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9189 -0.8528 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 0.3491 -1.7656 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4543 0.8737 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8549 0.8604 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5192 1.4858 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3876 2.8991 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9428 0.3503 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3356 -1.0555 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4955 -2.0420 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9645 -0.8953 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7579 -1.6431 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8092 1.0967 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 1 2 0
5 2 1 0
6 2 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
10 3 1 0
11 10 1 0
12 11 1 0
2 13 1 6
14 5 1 0
6 15 1 1
16 7 1 0
8 17 1 1
18 9 1 0
10 19 1 1
20 11 1 0
21 11 1 0
22 12 1 0
M END
> <ligand_id> (1982)
LGC_2E40_B_2001
> <dft_energy> (1982)
-430756.420572968
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
1.2727 -0.7695 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9333 0.7108 -0.4130 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2720 -1.6320 -0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 -1.1420 -0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 1.4743 -0.3263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0655 1.1274 0.6913 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9275 2.1477 0.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 -0.0466 1.1733 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4874 -0.5680 2.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 -1.1684 0.1254 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9185 -0.8532 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6607 0.3487 -1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 0.8736 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8548 0.8606 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 1.4859 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3878 2.8991 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 0.3504 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3351 -1.0554 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4955 -2.0421 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 -0.8958 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7570 -1.6435 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8092 1.0964 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 1 2 0
5 2 1 0
6 2 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
10 3 1 0
11 10 1 0
12 11 1 0
2 13 1 6
14 5 1 0
6 15 1 1
16 7 1 0
8 17 1 1
18 9 1 0
10 19 1 1
20 11 1 0
21 11 1 0
22 12 1 0
M END
> <ligand_id> (1983)
LGC_2VWG_A_600
> <dft_energy> (1983)
-430763.85955043434
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
1.2725 0.7697 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9334 -0.7107 0.4132 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2716 1.6319 0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4140 1.1424 0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1047 -1.4739 0.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0652 -1.1276 -0.6910 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9274 -2.1477 -0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9437 0.0462 -1.1736 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4867 0.5674 -2.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0430 1.1682 -0.1260 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9192 0.8531 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6609 -0.3483 1.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4545 -0.8735 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8550 -0.8599 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5191 -1.4865 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3878 -2.8994 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9427 -0.3509 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3359 1.0545 -2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4956 2.0417 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9647 0.8948 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7587 1.6439 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8088 -1.0963 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 1 2 0
5 2 1 0
6 2 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
10 3 1 0
11 10 1 0
12 11 1 0
2 13 1 1
14 5 1 0
6 15 1 6
16 7 1 0
8 17 1 6
18 9 1 0
10 19 1 6
20 11 1 0
21 11 1 0
22 12 1 0
M END
> <ligand_id> (1984)
LGC_3AZZ_A_300
> <dft_energy> (1984)
-430754.6816651769
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
-1.2728 0.7694 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9333 -0.7109 -0.4127 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2720 1.6319 -0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4144 1.1419 -0.4344 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1043 -1.4745 -0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0653 -1.1268 0.6920 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9270 -2.1477 0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9442 0.0473 1.1731 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4882 0.5695 2.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0428 1.1684 0.1246 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9184 0.8524 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6608 -0.3501 -1.7657 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4542 -0.8739 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 -0.8608 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5190 -1.4846 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 -2.8991 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9434 -0.3498 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3343 1.0569 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4956 2.0424 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9641 0.8956 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7566 1.6421 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 -1.0972 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 1 2 0
5 2 1 0
6 2 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
10 3 1 0
11 10 1 0
12 11 1 0
2 13 1 6
14 5 1 0
6 15 1 1
16 7 1 0
8 17 1 1
18 9 1 0
10 19 1 1
20 11 1 0
21 11 1 0
22 12 1 0
M END
> <ligand_id> (1985)
LGC_3EQO_B_757
> <dft_energy> (1985)
-430756.8168601994
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
-1.2726 0.7696 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9274 -2.1477 0.2357 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4871 0.5677 2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0428 1.1683 0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9188 0.8532 -1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6611 -0.3487 -1.7657 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4544 -0.8735 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8549 -0.8603 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5191 -1.4862 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3877 -2.8991 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9428 -0.3507 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3353 1.0554 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 2.0420 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9645 0.8958 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7576 1.6436 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8093 -1.0965 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 1 2 0
5 2 1 0
6 2 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
10 3 1 0
11 10 1 0
12 11 1 0
2 13 1 6
14 5 1 0
6 15 1 1
16 7 1 0
8 17 1 1
18 9 1 0
10 19 1 1
20 11 1 0
21 11 1 0
22 12 1 0
M END
> <ligand_id> (1986)
LGC_3VIF_A_507
> <dft_energy> (1986)
-430754.75786217646
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
1.2727 -0.7696 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9334 0.7108 -0.4129 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2718 -1.6319 -0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0652 1.1272 0.6916 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9271 2.1478 0.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 -0.0468 1.1732 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4878 -0.5686 2.3923 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0429 -1.1683 0.1251 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9187 -0.8526 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6607 0.3494 -1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4545 0.8737 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8550 0.8603 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5191 1.4854 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3871 2.8990 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9431 0.3504 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3345 -1.0563 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4956 -2.0421 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9644 -0.8950 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7577 -1.6428 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8090 1.0969 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 1 2 0
5 2 1 0
6 2 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
10 3 1 0
11 10 1 0
12 11 1 0
2 13 1 6
14 5 1 0
6 15 1 1
16 7 1 0
8 17 1 1
18 9 1 0
10 19 1 1
20 11 1 0
21 11 1 0
22 12 1 0
M END
> <ligand_id> (1987)
LGC_4YNU_A_602
> <dft_energy> (1987)
-430755.46514517686
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
1.2725 0.7693 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9332 -0.7110 0.4130 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2716 1.6317 0.2061 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4140 1.1420 0.4354 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 -1.4744 0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9273 -2.1475 -0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 0.0472 -1.1738 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4859 0.5695 -2.3921 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0429 1.1683 -0.1252 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9196 0.8521 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 -0.3497 1.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4538 -0.8743 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8548 -0.8604 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5195 -1.4852 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 -2.8992 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 -0.3497 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3364 1.0570 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4954 2.0423 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9650 0.8938 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7596 1.6424 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8093 -1.0973 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 1 2 0
5 2 1 0
6 2 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
10 3 1 0
11 10 1 0
12 11 1 0
2 13 1 1
14 5 1 0
6 15 1 6
16 7 1 0
8 17 1 6
18 9 1 0
10 19 1 6
20 11 1 0
21 11 1 0
22 12 1 0
M END
> <ligand_id> (1988)
LGC_4ZLG_A_804
> <dft_energy> (1988)
-430763.66564143525
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
1.2728 -0.7694 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9333 0.7108 -0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2720 -1.6319 -0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4144 -1.1419 -0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 1.4744 -0.3263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 1.1270 0.6918 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9271 2.1477 0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9441 -0.0470 1.1731 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4880 -0.5689 2.3921 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 -1.1684 0.1249 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9184 -0.8527 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6608 0.3496 -1.7657 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 0.8738 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8548 0.8606 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5191 1.4851 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3873 2.8993 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 0.3501 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3347 -1.0561 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4956 -2.0423 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9641 -0.8958 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 -1.6426 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8094 1.0969 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 1 2 0
5 2 1 0
6 2 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
10 3 1 0
11 10 1 0
12 11 1 0
2 13 1 6
14 5 1 0
6 15 1 1
16 7 1 0
8 17 1 1
18 9 1 0
10 19 1 1
20 11 1 0
21 11 1 0
22 12 1 0
M END
> <ligand_id> (1989)
LGC_5XXM_A_802
> <dft_energy> (1989)
-430764.28691650316
$$$$
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
> <ligand_id> (1990)
LGD_2HVC_A_2226
> <dft_energy> (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
> <ligand_id> (1991)
LGJ_3KQB_A_301
> <dft_energy> (1991)
-1524876.7875734942
$$$$
RDKit 3D
53 58 0 0 0 0 0 0 0 0999 V2000
-4.3100 -0.0634 0.3912 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5892 -1.2486 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4535 -2.2411 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5700 -0.2899 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9982 -2.0063 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5287 -3.4899 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.5668 -1.9517 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2546 3.4343 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 4 2 0
5 1 1 0
6 1 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 2 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 1 0
15 11 2 0
16 13 1 0
17 16 1 0
18 17 1 0
18 16 1 0
19 7 1 0
20 19 1 0
21 20 1 0
22 21 1 0
23 22 1 0
23 19 1 0
24 20 1 0
25 24 2 0
26 24 1 0
27 26 2 0
28 27 1 0
29 28 2 0
30 29 1 0
31 30 2 0
31 26 1 0
32 29 1 0
33 3 1 0
34 4 1 0
35 5 1 0
36 10 1 0
37 12 1 0
38 14 1 0
39 16 1 0
40 17 1 0
41 17 1 0
42 18 1 0
43 18 1 0
19 44 1 1
45 21 1 0
46 21 1 0
47 22 1 0
48 22 1 0
49 23 1 0
50 23 1 0
51 27 1 0
52 28 1 0
53 31 1 0
M END
> <ligand_id> (1992)
LGW_3NW6_A_1
> <dft_energy> (1992)
-919334.6851242846
$$$$
RDKit 3D
53 58 0 0 0 0 0 0 0 0999 V2000
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1.2995 4.8031 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5491 3.8952 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0227 3.4087 2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 2.7735 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7952 1.4548 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 -0.8925 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
5 1 1 0
6 1 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 2 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 1 0
15 11 2 0
16 13 1 0
17 16 1 0
18 17 1 0
18 16 1 0
19 7 1 0
20 19 1 0
21 20 1 0
22 21 1 0
23 22 1 0
23 19 1 0
24 20 1 0
25 24 2 0
26 24 1 0
27 26 2 0
28 27 1 0
29 28 2 0
30 29 1 0
31 30 2 0
31 26 1 0
32 29 1 0
33 3 1 0
34 4 1 0
35 5 1 0
36 10 1 0
37 12 1 0
38 14 1 0
39 16 1 0
40 17 1 0
41 17 1 0
42 18 1 0
43 18 1 0
19 44 1 6
45 21 1 0
46 21 1 0
47 22 1 0
48 22 1 0
49 23 1 0
50 23 1 0
51 27 1 0
52 28 1 0
53 31 1 0
M END
> <ligand_id> (1993)
LGX_3NW5_A_1
> <dft_energy> (1993)
-919332.1622983628
$$$$
RDKit 3D
51 53 0 0 0 0 0 0 0 0999 V2000
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7.4592 -2.3819 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8697 -2.0456 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
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6 1 1 0
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11 10 2 0
12 11 1 0
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13 8 1 0
14 11 1 0
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16 14 1 0
17 16 2 0
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19 18 2 0
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22 21 1 0
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27 1 1 0
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31 2 1 0
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33 3 1 0
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35 4 1 0
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37 5 1 0
38 6 1 0
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41 10 1 0
42 19 1 0
43 20 1 0
44 23 1 0
45 23 1 0
46 23 1 0
47 26 1 0
48 26 1 0
49 28 1 0
50 28 1 0
51 28 1 0
M END
> <ligand_id> (1994)
LIA_2FVD_A_299
> <dft_energy> (1994)
-1174811.0566696427
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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5.6918 2.3835 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5644 2.1789 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
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16 11 1 0
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18 17 1 0
18 2 2 0
19 18 1 0
20 4 1 0
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20 2 1 0
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22 2 1 0
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24 6 1 0
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27 8 1 0
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35 9 1 0
36 12 1 0
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39 15 1 0
40 19 1 0
41 21 1 0
42 21 1 0
43 21 1 0
44 26 1 0
45 27 1 0
M END
> <ligand_id> (1995)
LIE_2GTN_A_354
> <dft_energy> (1995)
-891849.7046882332
$$$$
RDKit 3D
58 62 0 0 0 0 0 0 0 0999 V2000
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-0.1179 -2.7621 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7942 -5.2010 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4212 -3.3370 -1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 -4.2494 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6828 -4.9351 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 -6.0169 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6101 4.3300 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1051 3.4710 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9157 1.4533 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
5 2 1 0
6 5 2 0
7 5 1 0
8 7 2 0
9 8 1 0
10 9 1 0
11 9 2 0
11 6 1 0
12 11 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
22 19 1 0
23 22 2 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
28 27 1 0
29 28 2 0
29 24 1 0
30 27 1 0
31 30 1 0
32 23 1 0
33 32 1 0
34 33 2 0
35 33 1 0
35 22 1 0
36 35 2 0
37 36 1 0
38 36 1 0
39 38 2 0
39 34 1 0
40 6 1 0
41 7 1 0
42 8 1 0
43 12 1 0
44 15 1 0
45 17 1 0
46 18 1 0
47 20 1 0
48 21 1 0
49 25 1 0
50 26 1 0
51 28 1 0
52 29 1 0
53 31 1 0
54 31 1 0
55 31 1 0
56 37 1 0
57 37 1 0
58 39 1 0
M END
> <ligand_id> (1996)
LIF_1YWN_A_301
> <dft_energy> (1996)
-1217692.8105795695
$$$$
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
> <ligand_id> (1997)
LKB_5L4Q_B_401
> <dft_energy> (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
> <ligand_id> (1998)
LKG_3CCN_A_1
> <dft_energy> (1998)
-620754.4096653427
$$$$
RDKit 3D
24 26 0 0 0 0 0 0 0 0999 V2000
1.1501 0.1867 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 1.5324 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 1.8867 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 0.9373 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5388 -0.3984 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1965 -0.7628 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5949 -1.9737 0.2172 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2640 -1.8744 0.2030 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0449 -0.5988 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4332 -0.1699 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8338 1.0884 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1761 1.4200 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1098 0.6078 -0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7330 -0.5933 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4219 -1.0323 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6938 2.2740 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0641 2.9216 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 1.2662 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3215 -1.1367 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0270 -2.8759 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1211 1.7811 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5266 2.3878 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5286 -1.2307 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 -2.0177 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 8 2 0
9 1 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
16 2 1 0
17 3 1 0
18 4 1 0
19 5 1 0
20 7 1 0
21 11 1 0
22 12 1 0
23 14 1 0
24 15 1 0
M END
> <ligand_id> (1999)
LL1_3DNE_A_351
> <dft_energy> (1999)
-393688.4942516465
$$$$
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
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-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
> <ligand_id> (2000)
LL3_3Q0U_A_217
> <dft_energy> (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
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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
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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
> <ligand_id> (2001)
LL4_3Q0V_A_217
> <dft_energy> (2001)
-862999.4456480627
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
5.1499 -1.2737 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6140 0.0641 0.3562 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5527 1.1572 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3017 0.2976 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9046 1.5781 0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6571 1.8862 -0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.0331 -1.4303 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8883 -1.2696 -1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 8 2 0
15 4 1 0
16 7 1 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 17 1 0
23 22 1 0
24 23 2 0
25 24 1 0
25 16 2 0
26 1 1 0
27 1 1 0
28 1 1 0
29 3 1 0
30 3 1 0
31 3 1 0
32 10 1 0
33 11 1 0
34 13 1 0
35 14 1 0
36 15 1 0
37 18 1 0
38 19 1 0
39 20 1 0
40 21 1 0
41 23 1 0
42 24 1 0
43 25 1 0
M END
> <ligand_id> (2002)
LM3_4F9Y_A_403
> <dft_energy> (2002)
-646819.4056993691
$$$$
RDKit 3D
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12 11 2 0
13 12 1 0
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15 14 1 0
16 11 1 0
17 16 2 0
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19 18 1 0
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22 21 1 0
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24 23 2 0
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26 25 1 0
27 25 1 0
27 22 2 0
28 3 1 0
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8 30 1 1
31 9 1 0
32 9 1 0
33 9 1 0
34 10 1 0
35 15 1 0
36 15 1 0
37 15 1 0
38 20 1 0
39 21 1 0
40 24 1 0
41 26 1 0
42 26 1 0
43 26 1 0
44 27 1 0
M END
> <ligand_id> (2003)
LMM_4C61_A_2133
> <dft_energy> (2003)
-1000892.5473020513
$$$$
RDKit 3D
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18 17 1 0
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22 21 1 0
23 21 1 0
23 18 1 0
23 1 1 0
24 2 1 0
25 6 1 0
26 6 1 0
27 8 1 0
28 11 1 0
29 11 1 0
30 16 1 0
31 16 1 0
17 32 1 1
19 33 1 6
34 20 1 0
21 35 1 6
36 22 1 0
23 37 1 1
M END
> <ligand_id> (2004)
LMS_4INJ_B_401
> <dft_energy> (2004)
-984195.1985952472
$$$$
RDKit 3D
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31 12 1 0
32 12 1 0
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35 15 1 0
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39 19 1 0
40 19 1 0
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42 20 1 0
43 22 1 0
44 22 1 0
45 22 1 0
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M CHG 2 9 -1 20 1
M END
> <ligand_id> (2005)
LNV_3TI3_A_801
> <dft_energy> (2005)
-787542.9477819261
$$$$
RDKit 3D
46 46 0 0 0 0 0 0 0 0999 V2000
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11 30 1 6
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44 22 1 0
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M CHG 2 9 -1 20 1
M END
> <ligand_id> (2006)
LNV_3TI8_A_901
> <dft_energy> (2006)
-787540.3388436973
$$$$
RDKit 3D
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M END
> <ligand_id> (2007)
LNV_4HZW_A_509
> <dft_energy> (2007)
-787540.8195421783
$$$$
RDKit 3D
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M END
> <ligand_id> (2008)
LNV_4MWU_A_513
> <dft_energy> (2008)
-787540.5101280091
$$$$
RDKit 3D
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M END
> <ligand_id> (2009)
LNV_4MWY_A_513
> <dft_energy> (2009)
-787536.2542817211
$$$$
RDKit 3D
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M END
> <ligand_id> (2010)
LNV_4QN6_A_511
> <dft_energy> (2010)
-787540.137648375
$$$$
RDKit 3D
54 56 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (2011)
LOC_4O2B_B_503
> <dft_energy> (2011)
-853639.3841370736
$$$$
RDKit 3D
54 56 0 0 0 0 0 0 0 0999 V2000
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50 23 1 0
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53 29 1 0
54 29 1 0
M END
> <ligand_id> (2012)
LOC_5EYP_B_502
> <dft_energy> (2012)
-853639.2508168857
$$$$
RDKit 3D
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47 20 1 0
48 20 1 0
49 20 1 0
50 23 1 0
51 24 1 0
52 29 1 0
53 29 1 0
54 29 1 0
M END
> <ligand_id> (2013)
LOC_6IN1_A_200
> <dft_energy> (2013)
-853638.5744227816
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (2014)
LOT_6SP9_A_407
> <dft_energy> (2014)
-759989.7966895555
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (2015)
LRH_2UYT_A_1481
> <dft_energy> (2015)
-384277.2845977744
$$$$
RDKit 3D
66 71 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (2016)
LRS_6O94_A_502
> <dft_energy> (2016)
-1026324.994491287
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
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30 12 1 0
31 14 1 0
32 15 1 0
33 17 1 0
34 18 1 0
35 22 1 0
36 23 1 0
37 23 1 0
38 23 1 0
M END
> <ligand_id> (2017)
LS1_1KE5_A_299
> <dft_energy> (2017)
-883303.8672397388
$$$$
RDKit 3D
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41 27 1 0
42 27 1 0
M END
> <ligand_id> (2018)
LS2_1KE6_A_299
> <dft_energy> (2018)
-1225894.7432813195
$$$$
RDKit 3D
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39 25 1 0
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M END
> <ligand_id> (2019)
LS5_4FKP_A_301
> <dft_energy> (2019)
-952087.6935715709
$$$$
RDKit 3D
52 56 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (2020)
LS7_6O8U_D_501
> <dft_energy> (2020)
-824811.9606841521
$$$$
RDKit 3D
56 59 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (2021)
LSJ_4LSJ_A_801
> <dft_energy> (2021)
-1080891.881480703
$$$$
RDKit 3D
56 58 0 0 0 0 0 0 0 0999 V2000
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18 13 1 0
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20 17 1 0
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21 10 1 0
22 20 1 0
22 11 1 0
22 1 1 0
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24 17 1 0
25 4 2 0
26 21 1 0
26 12 1 0
27 26 1 0
27 7 1 0
28 27 1 0
28 9 1 0
29 28 1 0
29 12 1 0
30 29 1 0
30 14 1 0
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42 20 1 0
43 20 1 0
22 44 1 6
45 23 1 0
46 23 1 0
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48 24 1 0
49 24 1 0
50 24 1 0
26 51 1 1
27 52 1 1
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29 54 1 6
55 30 1 0
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M END
> <ligand_id> (2022)
LSS_5AH5_B_1818
> <dft_energy> (2022)
-1213559.5834165004
$$$$
RDKit 3D
53 57 0 0 0 0 0 0 0 0999 V2000
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47 21 1 0
48 26 1 0
49 27 1 0
50 28 1 0
51 29 1 0
52 29 1 0
53 30 1 0
M END
> <ligand_id> (2023)
LSV_6O95_A_502
> <dft_energy> (2023)
-872041.1019615193
$$$$
RDKit 3D
26 25 0 0 0 0 0 0 0 0999 V2000
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25 10 1 0
26 10 1 0
M END
> <ligand_id> (2024)
LTL_1I05_A_408
> <dft_energy> (2024)
-291951.94272315135
$$$$
RDKit 3D
29 29 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (2025)
LTM_2XM1_B_1716
> <dft_energy> (2025)
-501684.39752768894
$$$$
RDKit 3D
49 51 0 0 0 0 0 0 0 0999 V2000
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47 24 1 0
48 26 1 0
49 28 1 0
M END
> <ligand_id> (2026)
LTS_4LTS_A_601
> <dft_energy> (2026)
-1260144.0755267157
$$$$
RDKit 3D
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1.8531 2.5610 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6672 1.6142 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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12 11 1 0
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14 11 1 0
15 14 1 0
15 9 1 0
16 5 1 0
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9 20 1 1
11 21 1 1
22 12 1 0
23 12 1 0
24 13 1 0
25 15 1 0
26 15 1 0
M END
> <ligand_id> (2027)
LTT_2NO9_A_302
> <dft_energy> (2027)
-487677.59975443454
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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3 1 2 0
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11 8 1 0
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14 13 1 0
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20 19 1 0
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21 16 1 0
22 1 1 0
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26 10 1 0
27 12 1 0
28 14 1 0
29 17 1 0
30 20 1 0
31 21 1 0
M END
> <ligand_id> (2028)
LU2_3SZ1_B_1
> <dft_energy> (2028)
-646149.1354052493
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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22 1 1 0
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26 10 1 0
27 12 1 0
28 14 1 0
29 17 1 0
30 20 1 0
31 21 1 0
M END
> <ligand_id> (2029)
LU2_4DGN_A_401
> <dft_energy> (2029)
-646148.2903718231
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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27 12 1 0
28 14 1 0
29 17 1 0
30 20 1 0
31 21 1 0
M END
> <ligand_id> (2030)
LU2_5II2_B_802
> <dft_energy> (2030)
-646130.6721138359
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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26 10 1 0
27 12 1 0
28 14 1 0
29 17 1 0
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31 21 1 0
M END
> <ligand_id> (2031)
LU2_6M8A_A_501
> <dft_energy> (2031)
-646148.889113871
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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21 2 1 0
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31 17 1 0
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M END
> <ligand_id> (2032)
LVY_4V30_B_151
> <dft_energy> (2032)
-560891.3798174243
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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27 9 1 0
28 12 1 0
29 13 1 0
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31 17 1 0
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M END
> <ligand_id> (2033)
LVY_5FQD_B_1438
> <dft_energy> (2033)
-560892.2633920197
$$$$
RDKit 3D
43 47 0 0 0 0 0 0 0 0999 V2000
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13 12 1 0
13 7 1 0
14 12 2 0
14 6 1 0
16 15 2 0
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23 2 1 0
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25 22 1 0
26 15 1 0
27 4 1 0
28 5 1 0
29 8 1 0
30 9 1 0
31 10 1 0
32 11 1 0
33 13 1 0
34 14 1 0
35 17 1 0
36 23 1 0
37 24 1 0
38 25 1 0
39 26 1 0
40 26 1 0
41 27 1 0
42 27 1 0
43 27 1 0
M END
> <ligand_id> (2034)
LWJ_5B7V_A_801
> <dft_energy> (2034)
-738177.8849071286
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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3 2 1 0
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6 5 2 0
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12 7 1 0
13 5 1 0
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17 16 1 0
17 13 1 0
18 17 1 0
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20 1 1 0
21 1 1 0
22 1 1 0
23 4 1 0
24 6 1 0
25 9 1 0
26 14 1 0
27 15 1 0
28 16 1 0
29 18 1 0
30 18 1 0
31 18 1 0
32 19 1 0
33 19 1 0
34 19 1 0
M END
> <ligand_id> (2035)
LWS_5AM0_A_1553
> <dft_energy> (2035)
-543309.8072047846
$$$$
RDKit 3D
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9 8 2 0
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11 9 1 0
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13 11 1 0
14 12 1 0
14 10 2 0
15 12 1 0
15 4 1 0
16 14 1 0
17 16 2 0
18 17 1 0
19 16 1 0
20 19 2 0
21 20 1 0
21 18 2 0
22 13 1 0
22 4 2 0
23 13 2 0
24 2 1 0
25 2 1 0
26 3 1 0
27 3 1 0
28 5 1 0
29 5 1 0
30 7 1 0
31 7 1 0
32 8 1 0
33 9 1 0
34 10 1 0
35 17 1 0
36 18 1 0
37 19 1 0
38 20 1 0
39 21 1 0
40 22 1 0
M END
> <ligand_id> (2036)
LY2_4CFK_A_1170
> <dft_energy> (2036)
-637161.5512306027
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
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5 27 1 6
28 9 1 0
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32 11 1 0
12 33 1 1
34 13 1 0
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36 14 1 0
37 14 1 0
38 15 1 0
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16 40 1 1
17 41 1 1
42 18 1 0
43 18 1 0
44 19 1 0
45 24 1 0
20 46 1 6
47 21 1 0
48 21 1 0
M END
> <ligand_id> (2037)
LY5_2QS4_D_260
> <dft_energy> (2037)
-775063.8327195677
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
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42 18 1 0
43 18 1 0
44 19 1 0
45 24 1 0
20 46 1 6
47 21 1 0
48 21 1 0
M END
> <ligand_id> (2038)
LY5_5CMK_B_301
> <dft_energy> (2038)
-775064.9560088863
$$$$
RDKit 3D
46 47 0 0 0 0 0 0 0 0999 V2000
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-4.3185 -3.8188 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1141 -3.4616 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6634 -4.4084 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5672 -1.1890 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 1.9783 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2739 -2.0839 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2040 1.0845 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0014 -1.4067 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 -0.8861 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3133 -2.1556 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 -1.6567 2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5429 -0.9715 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7875 -1.2864 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 0.0491 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 3.3816 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 -2.4398 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
7 4 3 0
10 8 2 0
11 9 1 0
14 12 2 0
15 13 1 0
17 16 1 0
18 9 2 0
18 8 1 0
18 7 1 0
19 11 2 0
19 10 1 0
20 19 1 0
20 13 2 0
20 12 1 0
21 15 2 0
21 14 1 0
22 2 1 0
22 1 1 0
23 21 1 0
23 16 1 0
23 3 1 0
24 22 1 0
24 17 1 0
24 6 2 0
24 5 2 0
25 1 1 0
26 1 1 0
27 1 1 0
28 2 1 0
29 2 1 0
30 2 1 0
31 3 1 0
32 3 1 0
33 3 1 0
34 8 1 0
35 9 1 0
36 10 1 0
37 11 1 0
38 12 1 0
39 13 1 0
40 14 1 0
41 15 1 0
42 16 1 0
43 16 1 0
44 17 1 0
45 22 1 0
23 46 1 1
M END
> <ligand_id> (2039)
LY7_3KGC_A_264
> <dft_energy> (2039)
-876111.8248505496
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
-2.3292 0.9395 1.4344 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3336 0.1868 -0.0790 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.3369 -0.8411 -0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4261 1.2284 -1.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7268 -0.5875 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 -1.9519 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5316 -2.6283 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6991 -1.9151 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6858 -0.5064 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8913 0.2471 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0609 -0.4421 0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8462 1.6192 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6175 2.2894 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4376 1.5984 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4469 0.1907 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7331 1.8618 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8050 0.3737 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6314 -2.4883 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5460 -3.7071 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6557 -2.4131 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8028 0.1751 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7661 2.1887 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6157 3.3685 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5073 2.1085 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 2 0
5 2 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 10 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 9 1 0
15 5 1 0
16 1 1 0
17 1 1 0
18 6 1 0
19 7 1 0
20 8 1 0
21 11 1 0
22 12 1 0
23 13 1 0
24 14 1 0
M END
> <ligand_id> (2040)
LZ2_2VTH_A_1300
> <dft_energy> (2040)
-668687.8016782175
$$$$
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
> <ligand_id> (2041)
LZ3_2VTI_A_1299
> <dft_energy> (2041)
-868691.2509167728
$$$$
RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
-0.5180 1.9111 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 0.7192 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1768 -0.2786 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5677 -0.1956 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2507 1.0177 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6336 1.0263 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3499 -0.1585 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6718 -1.3665 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 -1.3881 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1277 0.1791 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3295 0.9160 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3197 -0.0335 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7027 -1.2350 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3835 -1.1263 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2141 -1.2133 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6945 1.9400 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1557 1.9717 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4294 -0.1427 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2210 -2.2968 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7614 -2.3310 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4209 1.9809 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3870 0.0543 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1304 -2.1483 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 4 1 0
10 2 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 1 0
14 10 2 0
15 3 1 0
16 5 1 0
17 6 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 11 1 0
22 12 1 0
23 13 1 0
M END
> <ligand_id> (2042)
LZ5_2VTL_A_1299
> <dft_energy> (2042)
-393074.59882338997
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
-4.4480 -2.8288 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3628 -1.3205 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3212 -0.5807 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0765 -0.8662 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7087 0.4613 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 1.6141 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5888 2.6411 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3287 2.2480 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 0.9150 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 0.0548 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 -1.1652 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9795 0.7660 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2967 0.3151 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6265 -1.0390 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9522 -1.4294 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9417 -0.4638 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2376 -0.8453 -0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6393 0.8864 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3135 1.2708 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9587 -3.2292 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4907 -3.1318 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9505 -3.2282 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 -1.5050 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5303 1.7451 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8051 3.6260 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8481 1.7706 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 -1.7770 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2220 -2.4733 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 1.6155 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0588 2.3207 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 1 0
9 8 2 0
9 5 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 16 1 0
19 18 2 0
19 13 1 0
20 1 1 0
21 1 1 0
22 1 1 0
23 4 1 0
24 6 1 0
25 7 1 0
26 12 1 0
27 14 1 0
28 15 1 0
29 18 1 0
30 19 1 0
M END
> <ligand_id> (2043)
LZ7_2VTN_A_1299
> <dft_energy> (2043)
-586017.4059027004
$$$$
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
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-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
> <ligand_id> (2044)
LZ8_2VTO_A_1299
> <dft_energy> (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
> <ligand_id> (2045)
LZ9_2VTP_A_1299
> <dft_energy> (2045)
-831039.7507924043
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
-7.1127 2.2876 -0.2827 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0226 1.4928 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7648 2.0661 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6495 1.2529 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7977 -0.1296 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7106 -0.9969 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3806 -0.7182 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8809 0.3949 -0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5525 -1.9242 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0308 -3.9536 0.2181 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2018 -3.2769 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8644 -1.9405 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 -0.8072 0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.8585 2.7847 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1452 2.1676 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1952 0.1231 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6653 3.1373 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1054 0.0542 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5745 3.4925 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2593 4.0716 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8711 2.3927 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1936 -1.7562 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1895 -0.2938 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 7 2 0
9 7 1 0
10 9 2 0
11 10 1 0
12 11 1 0
13 12 2 0
13 9 1 0
14 13 1 0
15 14 1 0
16 15 2 0
17 15 1 0
18 17 2 0
19 18 1 0
20 18 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 17 1 0
24 23 1 0
25 5 1 0
26 2 1 0
26 25 2 0
27 3 1 0
28 4 1 0
29 6 1 0
30 11 1 0
31 12 1 0
32 14 1 0
33 20 1 0
34 21 1 0
35 22 1 0
36 25 1 0
37 26 1 0
M END
> <ligand_id> (2046)
LZ9_4Y72_A_301
> <dft_energy> (2046)
-831040.265174159
$$$$
RDKit 3D
40 41 0 0 0 0 0 0 0 0999 V2000
4.3681 -0.2799 2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8565 -1.7612 -2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2477 -2.0686 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1187 1.9420 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8995 2.6741 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5592 0.3727 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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7 6 1 0
8 7 2 0
9 7 1 0
10 9 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 13 1 0
19 18 1 0
20 19 2 0
21 19 1 0
21 11 1 0
22 1 1 0
23 1 1 0
24 1 1 0
25 2 1 0
26 2 1 0
3 27 1 1
28 4 1 0
29 4 1 0
30 5 1 0
31 6 1 0
32 9 1 0
33 9 1 0
34 10 1 0
35 10 1 0
36 14 1 0
37 15 1 0
38 16 1 0
39 17 1 0
40 21 1 0
M END
> <ligand_id> (2047)
M00_4L7R_A_601
> <dft_energy> (2047)
-611007.2510753609
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
-4.8062 -1.3306 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5336 -1.8959 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4152 -1.2267 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8022 0.6294 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9291 1.9167 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5506 2.0494 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 0.7934 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9211 3.5994 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6887 2.6005 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0030 2.0432 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9214 -4.3202 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5059 -3.2974 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9772 -0.5358 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8581 2.2692 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 5 1 0
8 7 2 0
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10 9 2 0
10 4 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 11 1 0
16 14 1 0
17 16 2 0
18 16 1 0
19 13 1 0
20 19 1 0
21 20 2 0
22 20 1 0
23 1 1 0
24 2 1 0
25 3 1 0
26 6 1 0
27 7 1 0
28 8 1 0
29 9 1 0
30 12 1 0
31 18 1 0
32 18 1 0
33 19 1 0
34 22 1 0
35 22 1 0
M END
> <ligand_id> (2048)
M0Y_4M0Y_A_702
> <dft_energy> (2048)
-630270.3523346469
$$$$
RDKit 3D
48 49 0 0 0 0 0 0 0 0999 V2000
1.5847 1.3647 2.9235 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7606 0.2156 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8895 0.3941 1.1067 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2624 -0.8227 0.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 -1.3340 -0.4917 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.5781 1.5077 0.0942 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7557 2.0033 -0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0752 -0.2977 -1.5968 C 0 0 2 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
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8 3 1 0
9 8 1 0
10 8 1 0
11 10 1 0
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13 10 1 0
14 13 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 18 1 0
21 20 1 0
22 20 1 0
22 15 1 0
23 22 1 0
24 23 1 0
25 1 1 0
26 2 1 0
27 2 1 0
3 28 1 1
5 29 1 6
30 7 1 0
31 7 1 0
32 7 1 0
8 33 1 1
34 9 1 0
10 35 1 6
11 36 1 6
37 12 1 0
14 38 1 6
16 39 1 1
40 17 1 0
18 41 1 1
42 19 1 0
20 43 1 6
44 21 1 0
22 45 1 1
46 23 1 0
47 23 1 0
48 24 1 0
M END
> <ligand_id> (2049)
M13_2P37_C_240
> <dft_energy> (2049)
-839706.7680019119
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
1.6680 -2.0318 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
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18 17 1 0
19 18 2 0
19 14 1 0
20 19 1 0
21 20 2 0
22 21 1 0
22 18 1 0
23 1 1 0
24 1 1 0
25 1 1 0
26 3 1 0
27 3 1 0
28 4 1 0
29 4 1 0
30 5 1 0
31 5 1 0
32 6 1 0
33 15 1 0
34 16 1 0
35 17 1 0
36 20 1 0
37 21 1 0
38 22 1 0
M END
> <ligand_id> (2050)
M1W_5AIV_B_1200
> <dft_energy> (2050)
-644198.0636306792
$$$$
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
0.3332 0.7491 0.8260 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.7069 -2.9756 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 -1.2883 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 12 2 0
14 13 1 0
14 1 1 0
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16 15 2 0
16 12 1 0
17 12 1 0
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1 19 1 1
2 20 1 6
21 3 1 0
4 22 1 6
23 5 1 0
6 24 1 6
25 7 1 0
8 26 1 6
27 10 1 0
28 10 1 0
29 11 1 0
30 13 1 0
31 17 1 0
32 17 1 0
33 18 1 0
M END
> <ligand_id> (2051)
M3N_4PF5_A_303
> <dft_energy> (2051)
-607545.1852701062
$$$$
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
0.1595 1.3021 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6583 0.4403 0.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2061 -0.0717 -0.0976 S 0 0 0 0 0 6 0 0 0 0 0 0
1.5333 1.3961 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7746 1.1223 -0.6525 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3207 0.2380 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5982 -1.3487 -0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7053 -1.0130 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4349 0.0537 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5185 -0.6764 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3237 -1.0965 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 2.1787 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0704 0.7303 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9837 -0.9298 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0323 2.3517 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 -1.9198 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4017 -1.2768 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5272 -0.2682 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3532 -1.3057 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1774 -2.0503 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0
5 1 2 0
6 4 2 0
7 5 1 0
7 3 1 0
8 4 2 0
9 7 2 0
10 4 1 0
10 1 1 0
11 3 1 0
12 10 2 0
12 9 1 0
13 1 1 0
14 2 1 0
15 2 1 0
16 5 1 0
17 9 1 0
18 11 1 0
19 11 1 0
20 11 1 0
21 12 1 0
M END
> <ligand_id> (2052)
M4S_3LKA_A_1
> <dft_energy> (2052)
-596884.1681202534
$$$$
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
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-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
> <ligand_id> (2053)
M55_6T0E_A_503
> <dft_energy> (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
> <ligand_id> (2054)
MAG_1ZPL_B_701
> <dft_energy> (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
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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
> <ligand_id> (2055)
MBE_5GGK_A_301
> <dft_energy> (2055)
-705007.9305356479
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
0.8795 -0.9576 -0.4140 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4439 -1.1850 0.3274 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5836 -0.5406 -0.4790 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3508 0.9821 -0.5899 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1138 1.2632 -1.0221 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8851 2.1411 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 -0.8587 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8889 -0.7273 0.5369 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 -2.5637 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8138 -0.8029 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7420 1.5944 0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 0.0683 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8627 1.6708 1.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1161 -1.8602 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3868 -0.7173 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6073 -0.9980 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0402 1.3742 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 1.8124 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 3.1303 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9162 2.2432 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 -0.5917 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3874 -1.8907 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 -0.1916 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6060 -2.6885 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9872 -0.0535 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9799 1.6136 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3490 0.8245 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 1 0
8 1 1 0
9 2 1 0
10 3 1 0
11 4 1 0
12 5 1 0
12 1 1 0
13 6 1 0
1 14 1 6
2 15 1 1
3 16 1 6
4 17 1 6
5 18 1 6
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 7 1 0
24 9 1 0
25 10 1 0
26 11 1 0
27 13 1 0
M END
> <ligand_id> (2056)
MBG_2VMD_A_501
> <dft_energy> (2056)
-456176.1400076478
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
0.8786 -0.9584 -0.4139 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4450 -1.1848 0.3273 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5842 -0.5393 -0.4789 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3501 0.9831 -0.5894 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1146 1.2630 -1.0223 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8869 2.1408 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2019 -0.8611 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 -0.7288 0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6571 -2.5633 0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8146 -0.8009 0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7401 1.5952 0.6138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8072 0.0676 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 1.6708 1.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1146 -1.8611 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3875 -0.7173 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0394 1.3761 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1122 1.8118 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4229 3.1302 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9179 2.2422 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 -1.8932 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 -0.1941 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 -0.5944 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -2.6873 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9870 -0.0520 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9775 1.6143 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3502 0.8239 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 1 0
8 1 1 0
9 2 1 0
10 3 1 0
11 4 1 0
12 5 1 0
12 1 1 0
13 6 1 0
1 14 1 6
2 15 1 1
3 16 1 6
4 17 1 6
5 18 1 6
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 7 1 0
24 9 1 0
25 10 1 0
26 11 1 0
27 13 1 0
M END
> <ligand_id> (2057)
MBG_2VMG_A_1179
> <dft_energy> (2057)
-456180.40774433233
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
-0.8788 -0.9583 0.4139 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4448 -1.1847 -0.3274 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5840 -0.5396 0.4791 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3501 0.9829 0.5899 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1147 1.2630 1.0221 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8866 2.1405 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 -0.8597 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6566 -2.5632 -0.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8144 -0.8012 -0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7408 1.5952 -0.6131 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8073 0.0677 1.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8640 1.6702 -1.3139 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1148 -1.8610 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3875 -0.7168 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6077 -0.9971 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 1.3756 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1126 1.8121 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4227 3.1299 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9178 2.2418 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3865 -1.8913 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3578 -0.1915 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8739 -0.5940 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 -2.6872 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9872 -0.0521 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9785 1.6143 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3495 0.8234 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 1 0
8 1 1 0
9 2 1 0
10 3 1 0
11 4 1 0
12 5 1 0
12 1 1 0
13 6 1 0
1 14 1 1
2 15 1 6
3 16 1 1
4 17 1 1
5 18 1 1
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 7 1 0
24 9 1 0
25 10 1 0
26 11 1 0
27 13 1 0
M END
> <ligand_id> (2058)
MBG_4R6N_G_201
> <dft_energy> (2058)
-456190.3334160001
$$$$
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
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0.9572 0.7156 2.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-3.2786 0.0705 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
> <ligand_id> (2059)
MCV_3MCV_A_300
> <dft_energy> (2059)
-871588.4051803203
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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-1.8168 -2.0986 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7945 2.7877 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7164 1.4643 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8182 1.7777 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 2 2 0
8 4 1 0
9 1 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
13 9 1 0
14 11 1 0
15 12 1 0
16 15 1 0
17 5 1 0
18 6 1 0
19 8 1 0
20 8 1 0
9 21 1 1
22 10 1 0
23 10 1 0
11 24 1 6
12 25 1 1
26 14 1 0
27 15 1 0
28 15 1 0
29 16 1 0
30 17 1 0
31 17 1 0
32 17 1 0
M END
> <ligand_id> (2060)
MCY_3KFX_B_502
> <dft_energy> (2060)
-537056.9367276104
$$$$
RDKit 3D
48 49 0 0 0 0 0 0 0 0999 V2000
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-2.4143 1.3062 0.6681 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.7585 -0.9264 -0.2603 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1811 -2.3602 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9437 2.0974 -1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4650 2.0706 1.2043 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.3753 -1.3343 -0.4909 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0752 -0.2985 -1.5964 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5852 1.0348 -0.9912 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5781 1.5077 0.0937 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8893 0.3945 1.1067 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7603 0.2165 2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1208 2.3463 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 0.6882 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9940 -0.6581 2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6455 -3.7972 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8562 -2.9395 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2101 -3.2726 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 -1.0107 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3059 1.2572 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3981 1.5521 3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 2 1 0
8 3 1 0
9 4 1 0
10 5 1 0
10 1 1 0
11 6 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
19 18 1 0
19 12 1 0
20 13 1 0
21 14 1 0
21 1 1 0
22 15 1 0
23 16 1 0
23 12 1 0
24 17 1 0
1 25 1 6
2 26 1 1
3 27 1 1
4 28 1 6
5 29 1 1
30 6 1 0
31 6 1 0
32 7 1 0
33 8 1 0
34 9 1 0
35 11 1 0
12 36 1 6
13 37 1 6
14 38 1 6
15 39 1 1
16 40 1 1
41 17 1 0
42 17 1 0
43 18 1 0
44 18 1 0
45 18 1 0
46 20 1 0
47 22 1 0
48 24 1 0
M END
> <ligand_id> (2061)
MDM_2EF6_A_1002
> <dft_energy> (2061)
-839706.8713828541
$$$$
RDKit 3D
48 49 0 0 0 0 0 0 0 0999 V2000
-1.3248 -0.4638 1.1670 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.6413 -0.7239 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8629 -1.4222 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2388 1.9491 2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8994 1.6494 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0537 3.1803 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4106 1.0960 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9759 -2.7861 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7970 -3.0627 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 2 1 0
8 3 1 0
9 4 1 0
10 5 1 0
10 1 1 0
11 6 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
19 18 1 0
19 12 1 0
20 13 1 0
21 14 1 0
21 1 1 0
22 15 1 0
23 16 1 0
23 12 1 0
24 17 1 0
1 25 1 1
2 26 1 1
3 27 1 6
4 28 1 1
5 29 1 6
30 6 1 0
31 6 1 0
32 7 1 0
33 8 1 0
34 9 1 0
35 11 1 0
12 36 1 6
13 37 1 1
14 38 1 1
15 39 1 6
16 40 1 1
41 17 1 0
42 17 1 0
43 18 1 0
44 18 1 0
45 18 1 0
46 20 1 0
47 22 1 0
48 24 1 0
M END
> <ligand_id> (2062)
MDM_5U38_A_304
> <dft_energy> (2062)
-839709.2534684158
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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3.4894 -0.7780 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 1.7541 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6048 -0.0729 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4088 -2.3593 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8814 -1.9624 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
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7 2 1 0
8 7 1 0
9 8 2 0
10 9 1 0
10 6 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 16 1 0
18 15 1 0
18 11 1 0
19 1 1 0
20 1 1 0
21 1 1 0
22 4 1 0
23 9 1 0
11 24 1 6
25 12 1 0
26 12 1 0
13 27 1 1
28 14 1 0
15 29 1 6
30 16 1 0
31 16 1 0
32 17 1 0
M END
> <ligand_id> (2063)
MDR_1OVG_A_245
> <dft_energy> (2063)
-547741.6369192625
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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1.4640 2.3148 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2349 -0.1198 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0286 1.4349 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4885 -0.7771 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0529 1.7555 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6062 -0.0720 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4119 -2.3586 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9078 -1.9555 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8819 -1.9622 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 2 1 0
8 7 1 0
9 8 2 0
10 9 1 0
10 6 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 16 1 0
18 15 1 0
18 11 1 0
19 1 1 0
20 1 1 0
21 1 1 0
22 4 1 0
23 9 1 0
11 24 1 6
25 12 1 0
26 12 1 0
13 27 1 1
28 14 1 0
15 29 1 6
30 16 1 0
31 16 1 0
32 17 1 0
M END
> <ligand_id> (2064)
MDR_1PR2_B_1246
> <dft_energy> (2064)
-547739.5994265224
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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-0.4358 0.6030 2.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 0.7481 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9324 1.6660 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2767 1.7209 0.0739 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4828 2.9299 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4663 1.2683 2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5418 -0.1137 3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6266 0.1492 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0695 1.6904 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4967 2.9200 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7916 2.9067 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3343 3.8490 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7041 0.3243 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7519 -2.4437 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 -1.6072 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 -2.8226 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6108 -3.6042 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 0.8185 -2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7930 1.9533 -2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5282 1.3331 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0577 -0.4284 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2429 -3.0266 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 7 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
22 21 1 0
23 22 2 0
24 22 1 0
24 14 1 0
25 1 1 0
26 2 1 0
27 3 1 0
28 4 1 0
29 5 1 0
7 30 1 1
31 8 1 0
32 8 1 0
33 8 1 0
34 9 1 0
35 12 1 0
36 12 1 0
37 13 1 0
38 13 1 0
39 17 1 0
40 18 1 0
41 19 1 0
42 20 1 0
43 24 1 0
M END
> <ligand_id> (2065)
MEJ_4GV4_A_601
> <dft_energy> (2065)
-659494.936086876
$$$$
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
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3.6924 -1.0649 2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7806 1.8958 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0890 -0.1556 2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0200 2.8728 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4697 1.2280 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0836 1.1388 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 2.8346 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0767 2.2129 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4471 3.6690 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8629 2.5936 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3919 1.9250 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1025 2.3609 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6100 0.6832 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 1.0462 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9206 0.8124 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1150 0.2476 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6238 2.6307 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8095 2.7507 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5463 2.4538 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2896 -0.6583 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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6 4 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 9 1 0
10 7 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 17 1 0
20 16 1 0
21 20 1 0
22 20 1 0
22 15 1 0
23 22 1 0
23 12 1 0
24 23 1 0
25 24 2 0
26 24 1 0
26 11 1 0
27 1 1 0
28 1 1 0
29 1 1 0
30 3 1 0
31 3 1 0
32 3 1 0
6 33 1 1
34 7 1 0
35 7 1 0
36 8 1 0
37 8 1 0
38 9 1 0
39 9 1 0
10 40 1 1
13 41 1 6
42 14 1 0
43 14 1 0
44 14 1 0
15 45 1 6
16 46 1 1
17 47 1 1
48 18 1 0
49 18 1 0
50 18 1 0
51 19 1 0
M CHG 5 8 1 11 2 20 -1 21 -1 23 -1
M END
> <ligand_id> (2066)
MEM_4EUZ_A_401
> <dft_energy> (2066)
-1005409.0034424985
$$$$
RDKit 3D
53 54 0 0 0 0 0 0 0 0999 V2000
-2.3348 -0.4506 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6181 -0.2433 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4619 -0.4078 -0.1610 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9377 0.0663 1.2353 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9060 1.0402 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8728 -1.4656 -1.6195 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5833 0.5350 -0.6522 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.7901 -0.5377 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0717 -2.7615 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8574 -3.3550 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9307 -3.4471 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 2.6842 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 1.4531 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0339 2.8085 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 11 1 0
14 2 1 0
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16 15 1 0
17 16 1 0
18 4 1 0
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19 17 1 0
20 18 1 0
21 19 1 0
21 15 1 0
22 17 1 0
23 22 1 0
24 22 2 0
25 23 1 0
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27 1 1 0
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4 29 1 1
7 30 1 6
31 8 1 0
32 9 1 0
33 9 1 0
34 9 1 0
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15 36 1 6
37 16 1 0
38 16 1 0
17 39 1 6
18 40 1 1
41 19 1 0
42 19 1 0
43 20 1 0
44 20 1 0
45 20 1 0
46 21 1 0
47 21 1 0
48 25 1 0
49 25 1 0
50 25 1 0
51 26 1 0
52 26 1 0
53 26 1 0
M CHG 2 13 -1 19 1
M END
> <ligand_id> (2067)
MER_6I1H_A_701
> <dft_energy> (2067)
-1006186.0752582944
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
1.2277 1.0941 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1790 -0.3532 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5044 0.8525 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5197 1.5715 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3443 0.7485 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 -2.5109 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9277 3.3638 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
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6 1 1 0
7 5 1 0
8 3 1 0
9 2 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 1 0
13 9 1 0
14 10 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 11 1 0
18 13 2 0
19 1 1 0
20 4 1 0
21 6 1 0
22 7 1 0
23 8 1 0
24 12 1 0
25 14 1 0
26 15 1 0
27 16 1 0
28 17 1 0
M END
> <ligand_id> (2068)
MEX_3OW6_A_1
> <dft_energy> (2068)
-525355.0342874862
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
1.1305 -0.0721 -0.6406 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1211 -1.2408 -0.5531 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2594 1.3979 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3084 -2.4429 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8407 1.7009 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 0.5147 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7535 0.3383 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 3 1 0
10 4 1 0
11 5 1 0
11 1 1 0
12 7 1 0
1 13 1 6
2 14 1 6
3 15 1 1
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18 6 1 0
19 6 1 0
20 6 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 12 1 0
25 12 1 0
26 12 1 0
M END
> <ligand_id> (2069)
MFU_4CSD_B_301
> <dft_energy> (2069)
-408962.0184263748
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
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10 4 1 0
11 5 1 0
11 1 1 0
12 7 1 0
1 13 1 1
2 14 1 1
3 15 1 6
4 16 1 6
5 17 1 6
18 6 1 0
19 6 1 0
20 6 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 12 1 0
25 12 1 0
26 12 1 0
M END
> <ligand_id> (2070)
MFU_5MXC_A_401
> <dft_energy> (2070)
-408958.897633587
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
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0.2585 1.3979 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4804 -1.7839 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6510 0.7040 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6317 0.5172 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7541 0.3383 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 1.7017 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
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6 5 1 0
7 1 1 0
8 2 1 0
9 3 1 0
10 4 1 0
11 5 1 0
11 1 1 0
12 7 1 0
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2 14 1 6
3 15 1 1
4 16 1 1
5 17 1 1
18 6 1 0
19 6 1 0
20 6 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 12 1 0
25 12 1 0
26 12 1 0
M END
> <ligand_id> (2071)
MFU_5MXF_A_401
> <dft_energy> (2071)
-408958.78921227506
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
1.1305 0.0715 0.6404 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1217 1.2406 0.5530 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.4392 1.3029 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3091 2.4423 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4801 1.7844 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6507 -0.7044 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7543 -0.3377 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6315 -0.5173 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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3 15 1 6
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5 17 1 6
18 6 1 0
19 6 1 0
20 6 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 12 1 0
25 12 1 0
26 12 1 0
M END
> <ligand_id> (2072)
MFU_6H9V_A_601
> <dft_energy> (2072)
-408955.34890255705
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
-1.1305 0.0716 -0.6404 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.4392 1.3032 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3026 1.0189 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1471 -0.6436 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2587 -1.3977 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5375 -2.9474 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3851 -3.1995 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 2.4418 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 1.7834 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6507 -0.7047 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6323 -0.5160 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7537 -0.3382 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8410 -1.7014 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 1 1 0
8 2 1 0
9 3 1 0
10 4 1 0
11 5 1 0
11 1 1 0
12 7 1 0
1 13 1 6
2 14 1 6
3 15 1 1
4 16 1 1
5 17 1 1
18 6 1 0
19 6 1 0
20 6 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 12 1 0
25 12 1 0
26 12 1 0
M END
> <ligand_id> (2073)
MFU_6HTN_D_202
> <dft_energy> (2073)
-408961.5700866064
$$$$
RDKit 3D
56 59 0 0 0 0 0 0 0 0999 V2000
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-2.9564 1.6113 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6513 2.4553 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 1.6142 -2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8524 -1.7315 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
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6 5 2 0
7 5 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
12 7 2 0
12 1 1 0
13 9 1 0
14 13 1 0
15 14 1 0
15 8 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 14 1 0
20 19 1 0
21 20 2 0
21 16 1 0
22 16 1 0
23 22 2 0
24 22 1 0
25 24 1 0
26 25 1 0
27 26 1 0
28 27 1 0
29 28 1 0
30 28 2 0
31 25 1 0
32 31 1 0
33 31 2 0
34 3 1 0
35 3 1 0
36 4 1 0
9 37 1 1
38 10 1 0
39 10 1 0
40 11 1 0
41 13 1 0
42 13 1 0
43 15 1 0
44 15 1 0
45 17 1 0
46 18 1 0
47 20 1 0
48 21 1 0
49 24 1 0
25 50 1 6
51 26 1 0
52 26 1 0
53 27 1 0
54 27 1 0
55 29 1 0
56 32 1 0
M END
> <ligand_id> (2074)
MHF_2VTB_A_999
> <dft_energy> (2074)
-1011430.4561938324
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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0.8210 -2.8832 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3519 1.2387 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8120 2.7002 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3573 3.4246 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 1.4417 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8287 -2.6770 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
5 4 1 0
5 1 1 0
6 3 1 0
6 2 1 0
8 7 2 0
8 6 1 0
9 8 1 0
10 9 1 0
11 10 3 0
12 5 1 0
13 1 1 0
14 13 1 0
15 13 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 1 0
20 16 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 15 1 0
1 24 1 1
25 2 1 0
26 2 1 0
27 3 1 0
28 3 1 0
29 4 1 0
30 4 1 0
5 31 1 1
32 9 1 0
33 9 1 0
34 12 1 0
35 12 1 0
36 12 1 0
37 14 1 0
38 14 1 0
39 14 1 0
40 17 1 0
41 18 1 0
42 19 1 0
43 22 1 0
M END
> <ligand_id> (2075)
MI1_3EYG_A_1
> <dft_energy> (2075)
-643955.5467882799
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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12 5 1 0
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1 24 1 6
25 2 1 0
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32 9 1 0
33 9 1 0
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35 12 1 0
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40 17 1 0
41 18 1 0
42 19 1 0
43 22 1 0
M END
> <ligand_id> (2076)
MI1_4OTI_A_1001
> <dft_energy> (2076)
-643954.9776235187
$$$$
RDKit 3D
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M CHG 2 14 1 17 -1
M END
> <ligand_id> (2077)
MIF_4CTM_A_998
> <dft_energy> (2077)
-798054.1866924213
$$$$
RDKit 3D
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M END
> <ligand_id> (2078)
MJ5_4BNJ_F_1257
> <dft_energy> (2078)
-410082.68044722074
$$$$
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
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26 5 1 0
27 6 1 0
28 6 1 0
29 8 1 0
30 9 1 0
31 13 1 0
32 14 1 0
33 15 1 0
M END
> <ligand_id> (2079)
ML1_5I8F_A_210
> <dft_energy> (2079)
-480366.5100046958
$$$$
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
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8 7 2 0
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28 6 1 0
29 8 1 0
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31 13 1 0
32 14 1 0
33 15 1 0
M END
> <ligand_id> (2080)
ML1_5MXB_A_220
> <dft_energy> (2080)
-480366.84762845776
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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8 3 1 0
10 9 2 0
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12 9 1 0
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13 8 1 0
14 1 2 0
15 1 1 0
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17 16 1 0
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21 20 2 0
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24 23 1 0
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25 20 1 0
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27 5 1 0
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29 7 1 0
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33 12 1 0
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35 15 1 0
36 16 1 0
37 21 1 0
38 22 1 0
39 23 1 0
40 24 1 0
41 25 1 0
M END
> <ligand_id> (2081)
ML7_6OIO_A_801
> <dft_energy> (2081)
-921067.1078937483
$$$$
RDKit 3D
45 46 0 0 0 0 0 0 0 0999 V2000
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3 1 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
10 1 1 0
11 9 1 0
12 11 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 17 1 0
19 17 1 0
20 19 1 0
21 19 1 0
22 21 1 0
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33 11 1 0
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13 35 1 6
36 14 1 0
15 37 1 6
38 16 1 0
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40 18 1 0
19 41 1 6
42 20 1 0
21 43 1 1
44 23 1 0
45 23 1 0
M END
> <ligand_id> (2082)
MLB_6EPZ_D_704
> <dft_energy> (2082)
-815029.4384165435
$$$$
RDKit 3D
38 39 0 0 0 0 0 0 0 0999 V2000
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-4.2109 0.2970 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5335 -1.7164 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5950 -0.4433 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.5110 2.5047 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7521 2.4041 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5373 -2.4807 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3035 1.5365 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1766 0.1076 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1843 -0.0838 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 -3.4960 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 3.4896 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7169 -2.7170 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7145 2.7124 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8369 0.9539 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8307 -0.9546 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0204 0.2614 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8798 -1.1338 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0124 -0.2724 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8681 1.1345 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 2 0
6 2 2 0
9 7 2 0
10 8 2 0
13 5 1 0
14 6 1 0
15 7 1 0
15 3 1 0
16 8 1 0
16 4 1 0
17 13 1 0
17 11 2 0
17 9 1 0
18 14 1 0
18 12 2 0
18 10 1 0
19 15 2 0
19 11 1 0
20 19 1 0
20 16 2 0
20 12 1 0
21 1 1 0
22 1 1 0
23 2 1 0
24 2 1 0
25 3 1 0
26 4 1 0
27 5 1 0
28 6 1 0
29 7 1 0
30 8 1 0
31 9 1 0
32 10 1 0
33 11 1 0
34 12 1 0
35 13 1 0
36 13 1 0
37 14 1 0
38 14 1 0
M END
> <ligand_id> (2083)
MLO_3R5N_A_2
> <dft_energy> (2083)
-531980.0038045472
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
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-2.9582 -2.7543 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8591 -0.9049 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0246 -2.3661 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7701 -1.0023 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7023 0.5466 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2596 3.6498 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0861 1.9915 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 6 1 0
9 8 1 0
10 9 2 0
11 10 1 0
12 10 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 9 1 0
16 12 1 0
17 16 2 0
18 16 1 0
19 18 1 0
20 19 1 0
20 1 1 0
21 20 2 0
22 20 2 0
23 7 2 0
23 3 1 0
24 4 1 0
25 24 2 0
25 1 1 0
26 2 1 0
27 5 1 0
28 6 1 0
29 7 1 0
30 8 1 0
31 8 1 0
32 8 1 0
33 13 1 0
34 14 1 0
35 15 1 0
36 18 1 0
37 19 1 0
38 23 1 0
39 24 1 0
40 25 1 0
M END
> <ligand_id> (2084)
MLS_6OIP_A_504
> <dft_energy> (2084)
-959454.488050324
$$$$
RDKit 3D
50 51 0 0 0 0 0 0 0 0999 V2000
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-0.0547 1.1872 1.3558 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2155 1.4643 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9751 -3.4510 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4526 1.0720 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5531 2.1431 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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10 9 1 0
11 6 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
22 17 1 0
23 22 1 0
24 23 1 0
25 24 2 0
26 24 1 0
27 4 1 0
28 7 1 0
29 7 1 0
30 8 1 0
31 8 1 0
32 9 1 0
33 9 1 0
34 10 1 0
35 10 1 0
36 10 1 0
37 12 1 0
38 12 1 0
39 13 1 0
40 13 1 0
41 14 1 0
42 14 1 0
43 18 1 0
44 19 1 0
45 20 1 0
46 21 1 0
47 22 1 0
48 22 1 0
49 23 1 0
50 23 1 0
M CHG 2 8 1 26 -1
M END
> <ligand_id> (2085)
MMV_4DDR_A_202
> <dft_energy> (2085)
-766245.5495171519
$$$$
RDKit 3D
50 51 0 0 0 0 0 0 0 0999 V2000
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12 11 1 0
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14 13 1 0
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17 16 2 0
18 17 1 0
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20 19 1 0
21 20 2 0
21 16 1 0
22 17 1 0
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24 23 1 0
25 24 2 0
26 24 1 0
27 4 1 0
28 7 1 0
29 7 1 0
30 8 1 0
31 8 1 0
32 9 1 0
33 9 1 0
34 10 1 0
35 10 1 0
36 10 1 0
37 12 1 0
38 12 1 0
39 13 1 0
40 13 1 0
41 14 1 0
42 14 1 0
43 18 1 0
44 19 1 0
45 20 1 0
46 21 1 0
47 22 1 0
48 22 1 0
49 23 1 0
50 23 1 0
M CHG 2 8 1 26 -1
M END
> <ligand_id> (2086)
MMV_5U26_A_201
> <dft_energy> (2086)
-766233.0518861251
$$$$
RDKit 3D
52 53 0 0 0 0 0 0 0 0999 V2000
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1.8745 2.0253 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 3.2737 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0855 3.5267 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9923 2.5248 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0081 -2.5834 3.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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5 4 1 0
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7 2 1 0
9 8 1 0
10 9 1 0
11 8 1 0
11 7 1 0
12 9 1 0
13 11 2 0
14 11 2 0
15 10 1 0
16 10 2 0
17 15 1 0
18 17 1 0
19 12 1 0
20 19 1 0
21 19 2 0
22 20 1 0
23 22 1 0
24 23 1 0
25 24 1 0
26 25 1 0
26 20 1 0
27 1 1 0
28 27 1 0
29 28 1 0
30 28 1 0
31 18 3 0
32 3 1 0
33 4 1 0
34 5 1 0
35 6 1 0
36 7 1 0
37 7 1 0
38 8 1 0
39 8 1 0
9 40 1 6
41 15 1 0
42 17 1 0
43 17 1 0
44 22 1 0
45 22 1 0
46 23 1 0
47 23 1 0
48 25 1 0
49 25 1 0
50 26 1 0
51 26 1 0
52 28 1 0
M END
> <ligand_id> (2087)
MO9_2G7Y_B_998
> <dft_energy> (2087)
-1247746.0942254616
$$$$
RDKit 3D
45 48 0 0 0 0 0 0 0 0999 V2000
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10 9 2 0
10 5 1 0
11 2 1 0
12 11 2 0
13 12 1 0
13 4 2 0
14 13 1 0
15 14 1 0
16 15 1 0
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20 14 1 0
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14 35 1 6
36 15 1 0
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39 20 1 0
40 20 1 0
41 24 1 0
42 24 1 0
43 27 1 0
44 27 1 0
45 27 1 0
M END
> <ligand_id> (2088)
MOJ_3FT8_A_237
> <dft_energy> (2088)
-767214.8845591203
$$$$
RDKit 3D
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13 12 2 0
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22 21 1 0
22 17 2 0
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25 20 1 0
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28 27 1 0
29 28 2 0
30 29 1 0
31 30 2 0
32 31 1 0
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56 30 1 0
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58 32 1 0
59 33 1 0
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M END
> <ligand_id> (2089)
MP7_3QC4_B_2
> <dft_energy> (2089)
-1130224.9965164922
$$$$
RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
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19 11 1 0
20 12 1 0
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M END
> <ligand_id> (2090)
MPV_3OVN_B_213
> <dft_energy> (2090)
-547869.5198578354
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
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31 12 1 0
32 13 1 0
33 18 1 0
34 20 1 0
35 21 1 0
36 23 1 0
37 24 1 0
M END
> <ligand_id> (2091)
MQJ_6OIN_A_802
> <dft_energy> (2091)
-934766.3410439334
$$$$
RDKit 3D
49 50 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (2092)
MSJ_3ARN_C_165
> <dft_energy> (2092)
-1004738.9802907245
$$$$
RDKit 3D
23 22 0 0 0 0 0 0 0 0999 V2000
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3.6981 -1.2382 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 2 1 0
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8 7 1 6
9 8 2 0
10 8 2 0
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4 12 1 6
13 5 1 0
14 5 1 0
15 1 1 0
16 6 1 0
17 6 1 0
18 7 1 0
19 7 1 0
20 10 1 0
21 11 1 0
22 11 1 0
23 11 1 0
M END
> <ligand_id> (2093)
MSL_2J8R_A_1176
> <dft_energy> (2093)
-584535.5526331257
$$$$
RDKit 3D
60 64 0 0 0 0 0 0 0 0999 V2000
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1.4644 1.6462 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9699 1.4371 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0084 -0.1611 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7134 -2.8674 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4766 -0.4364 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6988 -2.2228 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3047 2.0439 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
7 6 2 0
12 2 2 0
13 2 1 0
18 6 1 0
18 8 1 0
19 5 1 0
20 19 1 0
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22 21 1 0
22 4 2 0
23 22 1 0
23 7 1 0
23 1 2 0
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24 1 1 0
25 4 1 0
26 25 1 0
26 11 1 0
26 9 2 0
27 10 2 0
27 9 1 0
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29 11 2 0
29 10 1 0
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30 10 1 0
31 30 1 0
32 31 2 0
33 31 1 0
33 14 1 0
33 12 1 0
34 12 1 0
35 17 1 0
35 15 2 0
35 34 1 0
36 16 2 0
36 15 1 0
37 16 1 0
38 17 2 0
38 16 1 0
39 3 1 0
40 7 1 0
41 8 1 0
42 8 1 0
43 8 1 0
44 11 1 0
45 13 1 0
46 14 1 0
47 14 1 0
48 14 1 0
49 15 1 0
50 17 1 0
51 20 1 0
52 20 1 0
53 20 1 0
54 21 1 0
55 24 1 0
56 27 1 0
57 29 1 0
58 34 1 0
59 36 1 0
60 38 1 0
M END
> <ligand_id> (2094)
MT4_3EFK_A_1
> <dft_energy> (2094)
-1130176.8581582666
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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10 9 1 0
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12 9 1 0
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14 13 1 0
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17 7 2 0
18 17 1 0
18 6 2 0
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19 5 1 0
20 19 2 0
21 1 1 0
22 3 1 0
23 5 1 0
24 6 1 0
25 11 1 0
26 11 1 0
27 11 1 0
28 13 1 0
29 14 1 0
30 15 1 0
31 18 1 0
M END
> <ligand_id> (2095)
MT6_4Y5D_D_200
> <dft_energy> (2095)
-586435.6600822664
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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21 1 1 0
22 1 1 0
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4 26 1 1
6 27 1 6
28 7 1 0
8 29 1 6
30 9 1 0
10 31 1 1
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2096)
MTA_2A8Y_E_4015
> <dft_energy> (2096)
-832411.1503199666
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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0.2845 1.7719 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
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21 1 1 0
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23 1 1 0
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28 7 1 0
8 29 1 1
30 9 1 0
10 31 1 6
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2097)
MTA_2E5W_C_1004
> <dft_energy> (2097)
-832416.6065340784
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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0.9595 2.3222 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6436 1.9624 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1925 -1.1634 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5033 -3.1630 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6368 -1.3950 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2877 1.7650 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
7 6 1 0
8 6 1 0
8 4 1 0
9 8 1 0
10 6 1 0
10 5 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 15 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 14 1 0
20 11 1 0
21 1 1 0
22 1 1 0
23 1 1 0
24 3 1 0
25 3 1 0
4 26 1 1
6 27 1 6
28 7 1 0
8 29 1 6
30 9 1 0
10 31 1 1
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2098)
MTA_2IPX_A_4001
> <dft_energy> (2098)
-832421.9820098529
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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0.2869 1.7615 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1975 -2.4525 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
7 6 1 0
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10 6 1 0
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6 27 1 1
28 7 1 0
8 29 1 1
30 9 1 0
10 31 1 6
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2099)
MTA_2O06_A_501
> <dft_energy> (2099)
-832419.5299936795
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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6 27 1 1
28 7 1 0
8 29 1 1
30 9 1 0
10 31 1 6
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2100)
MTA_3C6K_B_401
> <dft_energy> (2100)
-832417.2421417737
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
1.5616 2.7970 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
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28 7 1 0
8 29 1 6
30 9 1 0
10 31 1 1
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2101)
MTA_3FPF_B_301
> <dft_energy> (2101)
-832419.7206096433
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
1.5663 2.8021 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
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8 29 1 6
30 9 1 0
10 31 1 1
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2102)
MTA_3FUW_A_272
> <dft_energy> (2102)
-832418.9895821419
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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28 7 1 0
8 29 1 6
30 9 1 0
10 31 1 1
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2103)
MTA_3P2H_A_204
> <dft_energy> (2103)
-832420.1764492778
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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6 27 1 1
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30 9 1 0
10 31 1 6
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2104)
MTA_3RIE_C_401
> <dft_energy> (2104)
-832416.4038031886
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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-5.7969 -0.9799 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8424 -2.0264 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2007 2.4536 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
7 6 1 0
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8 4 1 0
9 8 1 0
10 6 1 0
10 5 1 0
11 10 1 0
12 11 1 0
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21 1 1 0
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23 1 1 0
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25 3 1 0
4 26 1 6
6 27 1 1
28 7 1 0
8 29 1 1
30 9 1 0
10 31 1 6
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2105)
MTA_4CNF_A_1400
> <dft_energy> (2105)
-832419.2093465965
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
1.5608 2.8023 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6416 -1.3974 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2866 1.7599 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
7 6 1 0
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9 8 1 0
10 6 1 0
10 5 1 0
11 10 1 0
12 11 1 0
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14 13 1 0
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21 1 1 0
22 1 1 0
23 1 1 0
24 3 1 0
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4 26 1 1
6 27 1 6
28 7 1 0
8 29 1 6
30 9 1 0
10 31 1 1
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2106)
MTA_4CXM_C_540
> <dft_energy> (2106)
-832417.5643246479
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
-1.5667 -2.8007 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9585 -1.2155 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6585 -0.5855 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2876 -1.7619 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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12 11 1 0
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20 11 1 0
21 1 1 0
22 1 1 0
23 1 1 0
24 3 1 0
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4 26 1 1
6 27 1 6
28 7 1 0
8 29 1 6
30 9 1 0
10 31 1 1
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2107)
MTA_4F0R_A_503
> <dft_energy> (2107)
-832421.1580755982
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
1.5600 2.7993 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7503 1.5996 -1.4481 S 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9582 1.2138 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9326 1.2003 -0.1094 N 0 0 0 0 0 0 0 0 0 0 0 0
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23 1 1 0
24 3 1 0
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4 26 1 1
6 27 1 6
28 7 1 0
8 29 1 6
30 9 1 0
10 31 1 1
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2108)
MTA_4U0O_B_304
> <dft_energy> (2108)
-832419.1269530895
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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2.6580 -0.5831 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
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23 1 1 0
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4 26 1 1
6 27 1 6
28 7 1 0
8 29 1 6
30 9 1 0
10 31 1 1
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2109)
MTA_4X3L_B_301
> <dft_energy> (2109)
-832419.572977619
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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2.7569 1.5978 -1.4473 S 0 0 0 0 0 0 0 0 0 0 0 0
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20 14 1 0
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21 1 1 0
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23 1 1 0
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6 27 1 6
28 7 1 0
8 29 1 6
30 9 1 0
10 31 1 1
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2110)
MTA_5B7P_B_301
> <dft_energy> (2110)
-832421.2020302012
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
1.5577 2.8022 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 1.6017 -1.4478 S 0 0 0 0 0 0 0 0 0 0 0 0
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20 14 1 0
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21 1 1 0
22 1 1 0
23 1 1 0
24 3 1 0
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4 26 1 1
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28 7 1 0
8 29 1 6
30 9 1 0
10 31 1 1
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2111)
MTA_5CO4_A_202
> <dft_energy> (2111)
-832421.9701872999
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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-0.2862 1.7621 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
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28 7 1 0
8 29 1 6
30 9 1 0
10 31 1 1
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2112)
MTA_5F76_B_301
> <dft_energy> (2112)
-832418.6006847506
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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0.2873 -1.7674 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
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21 1 1 0
22 1 1 0
23 1 1 0
24 3 1 0
25 3 1 0
4 26 1 1
6 27 1 6
28 7 1 0
8 29 1 6
30 9 1 0
10 31 1 1
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2113)
MTA_5FA5_A_701
> <dft_energy> (2113)
-832420.2258387365
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
-1.5665 2.7953 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7605 1.5970 1.4472 S 0 0 0 0 0 0 0 0 0 0 0 0
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23 1 1 0
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28 7 1 0
8 29 1 1
30 9 1 0
10 31 1 6
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2114)
MTA_5HJM_A_401
> <dft_energy> (2114)
-832421.4610505848
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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2.7463 -1.6010 1.4489 S 0 0 0 0 0 0 0 0 0 0 0 0
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23 1 1 0
24 3 1 0
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4 26 1 6
6 27 1 1
28 7 1 0
8 29 1 1
30 9 1 0
10 31 1 6
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2115)
MTA_5W8C_A_302
> <dft_energy> (2115)
-832419.9074167478
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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2.7520 -1.5994 1.4470 S 0 0 0 0 0 0 0 0 0 0 0 0
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21 1 1 0
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23 1 1 0
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4 26 1 6
6 27 1 1
28 7 1 0
8 29 1 1
30 9 1 0
10 31 1 6
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2116)
MTA_5W8D_A_301
> <dft_energy> (2116)
-832421.2599602498
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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20 14 1 0
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21 1 1 0
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23 1 1 0
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4 26 1 6
6 27 1 1
28 7 1 0
8 29 1 1
30 9 1 0
10 31 1 6
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2117)
MTA_5XNC_A_401
> <dft_energy> (2117)
-832421.9026616007
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
-1.5636 2.8029 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 1.6003 1.4475 S 0 0 0 0 0 0 0 0 0 0 0 0
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2.6575 0.5846 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8941 0.3605 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9317 1.2019 0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.0207 -1.5779 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1056 3.6511 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 3.1241 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6416 1.9665 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6140 0.8165 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5833 -0.4004 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 -0.6011 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2992 -2.4877 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1921 -1.1613 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5094 -3.1612 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6413 -1.3965 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2870 1.7603 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7934 0.9800 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8405 2.0251 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1962 -2.4521 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
7 6 1 0
8 6 1 0
8 4 1 0
9 8 1 0
10 6 1 0
10 5 1 0
11 10 1 0
12 11 1 0
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14 13 1 0
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16 15 1 0
17 15 1 0
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20 14 1 0
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21 1 1 0
22 1 1 0
23 1 1 0
24 3 1 0
25 3 1 0
4 26 1 6
6 27 1 1
28 7 1 0
8 29 1 1
30 9 1 0
10 31 1 6
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2118)
MTA_6BQ5_B_402
> <dft_energy> (2118)
-832419.5946000137
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
-1.5696 -2.8024 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5750 -0.0449 0.9050 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9575 -1.2176 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1736 -1.5748 1.2294 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6583 -0.5867 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8955 -0.3615 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0233 1.5786 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6633 0.3823 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6442 -1.9633 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5811 0.4039 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8841 0.6012 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3015 2.4867 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1917 1.1628 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5046 3.1623 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6384 1.3954 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 -1.7647 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7948 -0.9812 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8405 -2.0283 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 2.4539 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
7 6 1 0
8 6 1 0
8 4 1 0
9 8 1 0
10 6 1 0
10 5 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 15 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 14 1 0
20 11 1 0
21 1 1 0
22 1 1 0
23 1 1 0
24 3 1 0
25 3 1 0
4 26 1 1
6 27 1 6
28 7 1 0
8 29 1 6
30 9 1 0
10 31 1 1
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2119)
MTA_6J27_A_402
> <dft_energy> (2119)
-832422.2516555133
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
-1.5638 2.8023 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7499 1.5997 1.4475 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6049 1.0994 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 -0.0727 -0.7930 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6796 0.3324 -1.3336 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6797 -1.2820 0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1024 -2.4554 -0.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6993 -0.6161 -1.0169 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5744 0.0433 -0.9063 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9578 1.2147 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1740 1.5717 -1.2328 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6577 0.5848 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8945 0.3603 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9324 1.2012 0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0352 -0.7428 0.9633 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 -1.5778 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 -1.4838 0.5434 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6620 -0.3832 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2870 1.7610 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
7 6 1 0
8 6 1 0
8 4 1 0
9 8 1 0
10 6 1 0
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11 10 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 15 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 14 1 0
20 11 1 0
21 1 1 0
22 1 1 0
23 1 1 0
24 3 1 0
25 3 1 0
4 26 1 6
6 27 1 1
28 7 1 0
8 29 1 1
30 9 1 0
10 31 1 6
32 12 1 0
33 16 1 0
34 16 1 0
35 18 1 0
M END
> <ligand_id> (2120)
MTA_6Q2E_A_401
> <dft_energy> (2120)
-832419.3762365857
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
-1.5913 2.7568 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8074 1.5691 1.4572 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6223 1.0658 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9293 -0.0934 -0.7995 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6773 0.3351 -1.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6314 -2.5480 0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5842 0.0965 -0.9094 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8936 1.2805 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1723 1.6470 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7072 0.6337 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9254 0.3463 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9937 1.1679 0.1895 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0440 -0.7738 0.9506 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.0024 1.9559 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1547 -2.4821 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 6 1 0
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12 11 1 0
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20 11 1 0
21 1 1 0
22 1 1 0
23 1 1 0
24 3 1 0
25 3 1 0
4 26 1 6
6 27 1 1
28 7 1 0
8 29 1 1
30 9 1 0
10 31 1 6
32 12 1 0
33 13 1 0
34 16 1 0
35 16 1 0
36 18 1 0
M END
> <ligand_id> (2121)
MTH_5TC7_A_304
> <dft_energy> (2121)
-822339.5449123752
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
3.5524 -3.1022 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5682 -2.1708 1.3001 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4006 -1.3219 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0997 0.4652 -1.5251 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6268 1.7627 0.4281 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0476 3.0878 0.5417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7807 0.8189 0.0108 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6666 1.5080 -0.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5649 1.5410 -0.6927 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.2172 1.4646 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8699 3.1635 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5126 2.4547 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3515 1.8778 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 2 0
13 12 1 0
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16 15 2 0
17 15 1 0
18 17 1 0
19 18 2 0
20 19 1 0
20 14 2 0
20 11 1 0
21 1 1 0
22 1 1 0
23 1 1 0
24 3 1 0
25 3 1 0
4 26 1 6
27 5 1 0
6 28 1 1
29 7 1 0
8 30 1 1
31 9 1 0
10 32 1 6
33 12 1 0
34 13 1 0
35 17 1 0
36 18 1 0
M END
> <ligand_id> (2122)
MTI_1Q1G_A_301
> <dft_energy> (2122)
-822343.7841541271
$$$$
RDKit 3D
26 25 0 0 0 0 0 0 0 0999 V2000
3.6136 0.5725 -0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9146 -0.2423 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4139 0.0950 0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2497 1.4922 0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.3218 -0.0023 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0599 -1.3067 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9308 -0.3828 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 1.8962 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3574 -2.2246 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6633 -0.5748 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6939 1.6678 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
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5 3 1 0
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10 9 1 0
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13 1 1 0
14 2 1 0
15 2 1 0
3 16 1 1
17 4 1 0
5 18 1 6
19 6 1 0
7 20 1 6
21 8 1 0
9 22 1 1
23 10 1 0
24 11 1 0
25 11 1 0
26 12 1 0
M END
> <ligand_id> (2123)
MTL_1M2W_A_5600
> <dft_energy> (2123)
-432260.65751911385
$$$$
RDKit 3D
26 25 0 0 0 0 0 0 0 0999 V2000
-3.3262 1.2423 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0662 -0.1291 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7601 -0.4270 -0.6647 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4138 0.0943 0.6405 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2487 1.4915 0.7709 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9147 -0.2420 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2790 0.0171 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0477 1.8959 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0607 -1.3060 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3214 -0.0029 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4848 0.2278 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 3 1 0
6 5 1 0
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9 7 1 0
10 9 1 0
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13 1 1 0
14 2 1 0
15 2 1 0
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17 4 1 0
5 18 1 6
19 6 1 0
7 20 1 6
21 8 1 0
9 22 1 1
23 10 1 0
24 11 1 0
25 11 1 0
26 12 1 0
M END
> <ligand_id> (2124)
MTL_1RS7_B_871
> <dft_energy> (2124)
-432262.38588738977
$$$$
RDKit 3D
26 25 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (2125)
MTL_2VFU_A_1419
> <dft_energy> (2125)
-432263.4480778013
$$$$
RDKit 3D
26 25 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (2126)
MTL_4D33_A_870
> <dft_energy> (2126)
-432258.72939145763
$$$$
RDKit 3D
26 25 0 0 0 0 0 0 0 0999 V2000
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25 11 1 0
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M END
> <ligand_id> (2127)
MTL_4RYA_A_501
> <dft_energy> (2127)
-432262.3897302911
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (2128)
MTP_2AA0_A_1001
> <dft_energy> (2128)
-844876.014697513
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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32 18 1 0
19 33 1 6
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M END
> <ligand_id> (2129)
MTP_6C9P_B_404
> <dft_energy> (2129)
-844875.5276064336
$$$$
RDKit 3D
44 47 0 0 0 0 0 0 0 0999 V2000
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40 17 1 0
41 17 1 0
42 18 1 0
43 18 1 0
44 21 1 0
M END
> <ligand_id> (2130)
MVJ_5AM4_A_1555
> <dft_energy> (2130)
-568295.072603141
$$$$
RDKit 3D
51 55 0 0 0 0 0 0 0 0999 V2000
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0.8644 -2.3087 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3761 0.2436 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4342 1.4523 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2806 3.2279 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 3.8041 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9645 2.5781 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 -2.6128 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1136 -1.0118 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8493 -2.6230 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3967 -4.1498 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 2 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 7 1 0
11 10 1 0
12 11 1 0
12 9 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 2 0
17 16 1 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 18 1 0
24 17 2 0
24 14 1 0
25 24 1 0
26 25 2 0
27 25 1 0
28 27 2 0
29 28 1 0
30 29 2 0
30 26 1 0
31 1 1 0
32 3 1 0
33 4 1 0
34 8 1 0
35 8 1 0
36 9 1 0
37 9 1 0
38 10 1 0
39 10 1 0
40 11 1 0
41 11 1 0
42 14 1 0
43 19 1 0
44 20 1 0
45 21 1 0
46 22 1 0
47 23 1 0
48 26 1 0
49 27 1 0
50 28 1 0
51 30 1 0
M END
> <ligand_id> (2131)
MWL_4EWQ_A_402
> <dft_energy> (2131)
-798956.2627902123
$$$$
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
0.1005 0.1681 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 1.1991 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2780 0.9520 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3511 -2.3495 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0351 -1.9149 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5593 0.4090 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7690 1.7391 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 7 1 0
11 2 1 0
12 3 1 0
13 4 1 0
14 5 1 0
15 6 1 0
7 16 1 1
17 10 1 0
M END
> <ligand_id> (2132)
MXN_5Y02_A_201
> <dft_energy> (2132)
-275677.2356906701
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
4.6709 0.7110 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8304 -1.7169 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3824 -1.5816 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2726 -2.7682 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 3.1026 -0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6705 -1.6453 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0482 2.8675 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3866 2.0647 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2713 -2.1347 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4912 -2.6498 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2049 -0.0041 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8238 2.8368 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4469 -3.4377 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5649 2.9638 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0101 -2.3840 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 3 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
16 9 1 0
16 4 1 0
17 7 2 0
18 14 1 0
19 13 1 0
20 12 1 0
21 8 1 0
22 6 1 0
23 2 1 0
24 1 1 0
25 5 1 0
26 11 1 0
27 15 1 0
28 18 1 0
29 19 1 0
30 20 1 0
31 21 1 0
32 22 1 0
33 23 1 0
M END
> <ligand_id> (2133)
MYC_2IOD_C_3342
> <dft_energy> (2133)
-740610.6951269634
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
4.6709 -0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9947 0.4969 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5777 0.4939 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4473 3.4374 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0
13 12 2 0
14 13 1 0
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15 10 1 0
16 9 1 0
16 4 1 0
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18 14 1 0
19 13 1 0
20 12 1 0
21 8 1 0
22 6 1 0
23 2 1 0
24 1 1 0
25 5 1 0
26 11 1 0
27 15 1 0
28 18 1 0
29 19 1 0
30 20 1 0
31 21 1 0
32 22 1 0
33 23 1 0
M END
> <ligand_id> (2134)
MYC_3HBF_A_901
> <dft_energy> (2134)
-740615.9488116334
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
-4.6712 -0.7105 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9947 0.4971 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8301 1.7168 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 1.5811 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0897 -1.2501 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4467 3.4371 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
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24 1 1 0
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26 11 1 0
27 15 1 0
28 18 1 0
29 19 1 0
30 20 1 0
31 21 1 0
32 22 1 0
33 23 1 0
M END
> <ligand_id> (2135)
MYC_6M88_A_501
> <dft_energy> (2135)
-740618.5022219429
$$$$
RDKit 3D
28 27 0 0 0 0 0 0 0 0999 V2000
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1.0048 1.3650 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 0.8620 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
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27 11 1 0
28 11 1 0
M CHG 2 1 1 5 -1
M END
> <ligand_id> (2136)
MZT_4BHF_A_401
> <dft_energy> (2136)
-326665.17677095276
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
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9 8 2 0
10 9 1 0
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14 10 1 0
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17 16 1 0
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21 1 1 0
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34 15 1 0
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M CHG 4 8 1 18 1 19 -1 20 -1
M END
> <ligand_id> (2137)
N11_3GUS_A_211
> <dft_energy> (2137)
-834681.0985706737
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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5.2547 0.8290 1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2718 2.9447 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3318 3.4652 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 2.9496 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2659 -3.0600 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5030 -3.2223 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2273 -2.6691 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0828 -1.9657 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4712 -2.0670 -3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1560 -2.5810 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2215 -1.9385 -3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 2.7069 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6945 1.7109 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6277 0.4350 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9588 -2.0174 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5897 -1.8303 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2099 0.6202 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 2 1 0
7 6 1 0
8 6 1 0
9 8 2 0
10 9 1 0
11 10 1 0
12 11 1 0
13 8 1 0
13 4 1 0
14 13 2 0
15 14 1 0
15 10 2 0
16 15 1 0
17 16 1 0
18 17 2 0
19 17 2 0
20 17 1 0
21 20 2 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 3 0
26 23 1 0
27 26 2 0
27 20 1 0
28 3 1 0
29 5 1 0
30 5 1 0
31 5 1 0
32 7 1 0
33 7 1 0
34 7 1 0
35 9 1 0
36 12 1 0
37 12 1 0
38 12 1 0
39 14 1 0
40 16 1 0
41 21 1 0
42 22 1 0
43 26 1 0
44 27 1 0
M END
> <ligand_id> (2138)
N48_5T4V_A_801
> <dft_energy> (2138)
-1003065.9041561725
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
3.1737 0.4242 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5500 -0.0687 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8837 1.7255 0.3056 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 -1.4478 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3552 0.0329 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.8204 -1.5900 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8254 -1.1466 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 -1.5871 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8524 1.5697 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9120 -2.1623 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5888 1.7192 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3792 -1.9276 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0256 1.9500 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4298 0.1399 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 2 0
4 1 1 0
5 2 1 0
6 5 1 0
6 2 1 0
7 3 1 0
8 7 2 0
8 4 1 0
9 7 1 0
10 9 1 0
11 10 1 0
12 10 2 0
13 11 2 0
14 11 1 0
15 13 1 0
16 14 2 0
17 16 1 0
17 15 2 0
18 2 1 0
19 3 1 0
20 4 1 0
21 5 1 0
22 5 1 0
23 6 1 0
24 6 1 0
25 9 1 0
26 13 1 0
27 14 1 0
28 15 1 0
29 16 1 0
30 17 1 0
M END
> <ligand_id> (2139)
N5B_1VYZ_A_300
> <dft_energy> (2139)
-466358.4073319617
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
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0.0061 -2.8771 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9805 -2.1161 0.4017 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6428 -1.1560 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8619 0.1238 0.5514 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8430 0.2786 1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7482 1.3456 -0.3621 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3776 2.4564 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8314 1.1188 1.0495 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4457 0.4451 1.0656 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8346 -0.6169 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0421 -1.0284 1.5954 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5122 -0.1911 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5196 0.7424 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3743 -3.6889 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1169 2.8012 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1851 -1.0435 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0232 2.4803 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6056 -0.7915 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6780 -1.6528 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
11 9 1 0
12 11 1 0
13 11 1 0
13 8 1 0
14 13 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 14 1 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
22 17 1 0
23 22 1 0
24 1 1 0
25 2 1 0
26 2 1 0
27 3 1 0
28 3 1 0
29 4 1 0
7 30 1 1
9 31 1 6
32 10 1 0
11 33 1 6
34 12 1 0
13 35 1 1
36 15 1 0
37 20 1 0
38 23 1 0
39 23 1 0
M END
> <ligand_id> (2140)
N5O_6CYI_A_404
> <dft_energy> (2140)
-735683.044119803
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
3.1191 0.2934 1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0488 -0.6436 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2990 -0.8159 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6196 -0.0472 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6867 0.8838 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 1.0634 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4129 2.0888 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1130 1.8513 0.5387 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.3809 3.6789 -0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8199 0.1697 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 8 1 0
12 11 2 0
13 11 1 0
14 13 1 0
15 14 2 0
16 14 1 0
16 9 2 0
17 16 1 0
19 18 2 0
19 17 1 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
24 23 1 0
25 17 1 0
26 24 2 0
26 20 1 0
27 1 1 0
28 2 1 0
29 3 1 0
30 4 1 0
31 5 1 0
32 7 1 0
33 7 1 0
34 10 1 0
35 10 1 0
36 13 1 0
37 21 1 0
38 22 1 0
39 23 1 0
40 24 1 0
41 25 1 0
42 25 1 0
43 25 1 0
44 26 1 0
M END
> <ligand_id> (2141)
N5Y_4ASY_D_1294
> <dft_energy> (2141)
-740737.6604612402
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
0.3446 -3.5657 -0.6711 N 0 0 0 0 0 0 0 0 0 0 0 0
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11 5 1 0
12 11 1 0
12 7 2 0
13 11 2 0
13 3 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 20 1 0
21 16 1 0
22 1 1 0
23 1 1 0
24 6 1 0
25 8 1 0
26 9 1 0
27 9 1 0
28 9 1 0
29 10 1 0
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31 10 1 0
32 15 1 0
33 15 1 0
34 16 1 0
35 17 1 0
36 17 1 0
37 18 1 0
38 18 1 0
39 19 1 0
40 19 1 0
41 20 1 0
42 20 1 0
43 21 1 0
44 21 1 0
M END
> <ligand_id> (2142)
N69_1W8C_A_1301
> <dft_energy> (2142)
-586804.0377778853
$$$$
RDKit 3D
50 53 0 0 0 0 0 0 0 0999 V2000
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19 17 1 0
20 19 1 0
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21 2 1 0
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22 21 1 0
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24 14 1 0
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25 10 1 0
26 15 1 0
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33 5 1 0
34 5 1 0
35 6 1 0
36 6 1 0
37 7 1 0
38 7 1 0
39 8 1 0
40 8 1 0
41 9 1 0
42 9 1 0
43 10 1 0
44 12 1 0
45 13 1 0
46 15 1 0
47 15 1 0
48 21 1 0
49 24 1 0
50 25 1 0
M END
> <ligand_id> (2143)
N76_1OIU_C_1298
> <dft_energy> (2143)
-1036960.0954651858
$$$$
RDKit 3D
25 25 0 0 0 0 0 0 0 0999 V2000
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2.0952 -1.1692 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 1.7516 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8144 0.2659 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 3 1 0
7 5 1 0
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10 9 2 0
10 1 1 0
11 10 1 0
12 11 2 0
13 12 1 0
13 2 1 0
14 1 1 0
15 2 1 0
16 3 1 0
17 3 1 0
18 3 1 0
19 4 1 0
20 5 1 0
21 9 1 0
22 11 1 0
23 12 1 0
24 13 1 0
25 13 1 0
M END
> <ligand_id> (2144)
N7I_4E70_B_1402
> <dft_energy> (2144)
-385507.6705174663
$$$$
RDKit 3D
45 47 0 0 0 0 0 0 0 0999 V2000
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6.3752 1.7712 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 10 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 9 1 0
16 11 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 15 1 0
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22 21 1 0
23 21 1 0
24 23 1 0
24 11 1 0
25 23 1 0
26 25 1 0
27 1 1 0
28 4 1 0
29 8 1 0
30 10 1 0
11 31 1 6
32 12 1 0
33 13 1 0
34 14 1 0
16 35 1 1
36 17 1 0
18 37 1 6
38 19 1 0
39 20 1 0
21 40 1 1
41 22 1 0
23 42 1 6
43 25 1 0
44 25 1 0
45 26 1 0
M END
> <ligand_id> (2145)
N85_3ZCV_A_998
> <dft_energy> (2145)
-823858.9059616276
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
-1.9044 2.3704 -0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8302 1.0227 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6863 0.9429 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8383 0.1803 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7453 -1.2226 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5217 -1.8372 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0915 2.9367 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 9 1 0
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13 6 1 0
14 1 1 0
15 1 1 0
16 4 1 0
17 8 1 0
18 11 1 0
19 11 1 0
20 11 1 0
21 12 1 0
22 13 1 0
M END
> <ligand_id> (2146)
N8Y_5AQR_A_1383
> <dft_energy> (2146)
-369148.22891889134
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
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4.7861 1.2899 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5108 1.6271 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 2.3384 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4233 1.2633 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9530 -1.1654 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7457 -2.1147 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7408 -2.1190 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3445 -1.8401 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 2 0
7 6 1 0
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10 9 1 0
11 10 1 0
12 10 1 0
12 7 2 0
13 12 1 0
14 13 2 0
14 5 1 0
15 3 1 0
16 3 1 0
17 3 1 0
18 4 1 0
19 6 1 0
20 9 1 0
21 11 1 0
22 11 1 0
23 11 1 0
24 13 1 0
25 14 1 0
M END
> <ligand_id> (2147)
N91_5FSM_A_202
> <dft_energy> (2147)
-393843.5786090215
$$$$
RDKit 3D
45 46 0 0 0 0 0 0 0 0999 V2000
1.0240 0.4032 1.2679 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.8221 -3.0084 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
10 1 1 0
11 9 1 0
12 11 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 17 1 0
19 17 1 0
19 2 1 0
20 19 1 0
21 20 1 0
21 13 1 0
22 20 1 0
23 22 1 0
1 24 1 1
3 25 1 1
26 4 1 0
5 27 1 6
28 6 1 0
7 29 1 1
30 8 1 0
9 31 1 6
32 11 1 0
33 11 1 0
34 12 1 0
13 35 1 6
36 14 1 0
15 37 1 1
38 16 1 0
17 39 1 1
40 18 1 0
19 41 1 1
20 42 1 6
43 22 1 0
44 22 1 0
45 23 1 0
M END
> <ligand_id> (2148)
N9S_5LGW_A_701
> <dft_energy> (2148)
-815029.155201507
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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3.5770 2.1596 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 2 0
10 5 1 0
10 1 1 0
11 2 1 0
12 11 1 0
13 12 1 0
14 12 1 0
15 13 1 0
16 13 2 0
17 1 1 0
18 3 1 0
19 4 1 0
20 6 1 0
21 7 1 0
22 8 1 0
23 9 1 0
24 11 1 0
25 11 1 0
12 26 1 6
27 15 1 0
28 14 1 0
29 14 1 0
M END
> <ligand_id> (2149)
NAL_1ZH0_A_315
> <dft_energy> (2149)
-444868.2792751869
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
2.2889 1.2281 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2345 -1.4758 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4603 2.1532 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7294 2.3821 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6769 -2.0355 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
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7 5 1 0
8 7 1 0
9 8 1 0
10 9 1 0
10 6 1 0
11 7 2 0
12 9 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 15 1 0
19 2 1 0
20 4 1 0
21 1 1 0
22 3 1 0
23 8 1 0
24 8 1 0
9 25 1 6
26 13 1 0
27 14 1 0
28 16 1 0
29 17 1 0
30 18 1 0
31 19 1 0
32 20 1 0
M END
> <ligand_id> (2150)
NAR_1EYQ_A_501
> <dft_energy> (2150)
-599668.0099820899
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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12 9 1 0
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14 13 1 0
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16 15 1 0
17 16 2 0
17 12 1 0
18 15 1 0
19 2 1 0
20 4 1 0
21 1 1 0
22 3 1 0
23 8 1 0
24 8 1 0
9 25 1 1
26 13 1 0
27 14 1 0
28 16 1 0
29 17 1 0
30 18 1 0
31 19 1 0
32 20 1 0
M END
> <ligand_id> (2151)
NAR_6MS8_D_301
> <dft_energy> (2151)
-599667.6339113713
$$$$
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
-0.0453 0.4990 1.3969 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0375 -1.0089 1.1453 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.3124 1.5111 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0854 -0.3544 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1957 -0.5532 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2386 0.8802 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2223 1.1988 0.2399 S 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3570 -1.5686 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 1 1 0
14 6 1 0
15 7 1 0
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16 9 1 0
16 8 1 0
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2 18 1 1
3 19 1 6
4 20 1 1
5 21 1 6
22 6 1 0
23 6 1 0
24 8 1 0
25 9 1 0
26 9 1 0
27 9 1 0
28 10 1 0
29 11 1 0
30 12 1 0
31 14 1 0
32 16 1 0
33 16 1 0
M END
> <ligand_id> (2152)
NB1_2J4G_B_1590
> <dft_energy> (2152)
-718925.8747965684
$$$$
RDKit 3D
29 29 0 0 0 0 0 0 0 0999 V2000
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3.2600 -0.7812 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 0.4220 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9814 0.0404 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3314 1.0360 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8910 0.1026 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7175 -2.2754 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8632 -1.6540 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7835 -2.2268 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 12 1 0
14 13 2 0
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20 7 1 0
21 7 1 0
22 8 1 0
23 8 1 0
24 8 1 0
25 10 1 0
26 11 1 0
27 12 1 0
28 13 1 0
29 14 1 0
M END
> <ligand_id> (2153)
NBB_3D74_B_120
> <dft_energy> (2153)
-623712.0926302586
$$$$
RDKit 3D
30 30 0 0 0 0 0 0 0 0999 V2000
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-1.8723 2.8884 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 2.5228 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 17 1 6
3 18 1 1
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5 20 1 1
21 6 1 0
22 6 1 0
23 8 1 0
24 8 1 0
25 8 1 0
26 9 1 0
27 10 1 0
28 11 1 0
29 12 1 0
30 14 1 0
M END
> <ligand_id> (2154)
NBG_3CEM_B_2
> <dft_energy> (2154)
-514899.05836386036
$$$$
RDKit 3D
30 30 0 0 0 0 0 0 0 0999 V2000
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1.2585 1.3643 0.2874 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.0560 0.3272 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1412 3.4806 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 3 1 0
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3 18 1 1
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5 20 1 1
21 6 1 0
22 6 1 0
23 8 1 0
24 8 1 0
25 8 1 0
26 9 1 0
27 10 1 0
28 11 1 0
29 12 1 0
30 14 1 0
M END
> <ligand_id> (2155)
NBG_3DDS_B_901
> <dft_energy> (2155)
-514899.1256821097
$$$$
RDKit 3D
32 32 0 0 0 0 0 0 0 0999 V2000
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11 10 1 0
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22 5 1 0
23 6 1 0
24 6 1 0
25 7 1 0
26 8 1 0
27 8 1 0
28 9 1 0
29 11 1 0
30 11 1 0
31 11 1 0
32 14 1 0
M END
> <ligand_id> (2156)
NCV_3F0T_A_500
> <dft_energy> (2156)
-503062.11314245994
$$$$
RDKit 3D
29 28 0 0 0 0 0 0 0 0999 V2000
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10 8 1 0
11 8 1 0
12 11 1 0
13 5 1 0
14 5 1 0
15 6 1 0
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18 7 1 0
19 9 1 0
20 9 1 0
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22 10 1 0
23 10 1 0
24 10 1 0
25 11 1 0
26 11 1 0
27 12 1 0
28 12 1 0
29 12 1 0
M CHG 2 4 -1 8 1
M END
> <ligand_id> (2157)
NDS_5NX6_A_405
> <dft_energy> (2157)
-599880.2133760431
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
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2.7926 -2.8435 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6558 -1.5107 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2932 -0.0349 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0717 0.0616 2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 -1.2931 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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5 4 1 0
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13 12 1 0
14 13 1 0
15 14 1 0
16 15 2 0
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24 1 1 0
25 1 1 0
26 2 1 0
27 2 1 0
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29 7 1 0
30 7 1 0
31 12 1 0
32 14 1 0
33 15 1 0
34 19 1 0
35 20 1 0
36 21 1 0
37 22 1 0
38 23 1 0
M END
> <ligand_id> (2158)
NE8_5I07_A_405
> <dft_energy> (2158)
-631648.8267470172
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
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1.2780 -3.3193 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7954 -3.4755 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1167 0.7504 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7056 0.8946 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 3.4502 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 2.5470 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6510 3.1764 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6749 -1.1733 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5707 -2.7048 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 1 1 0
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9 8 1 0
10 8 1 0
11 10 1 0
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12 7 1 0
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16 15 1 0
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21 20 1 0
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22 13 1 0
23 3 1 0
24 4 1 0
25 4 1 0
26 5 1 0
27 5 1 0
28 5 1 0
6 29 1 6
8 30 1 1
31 9 1 0
10 32 1 1
33 11 1 0
12 34 1 6
35 14 1 0
36 18 1 0
37 18 1 0
38 20 1 0
M END
> <ligand_id> (2159)
NEC_6B99_A_301
> <dft_energy> (2159)
-688447.1331107939
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
-2.7578 -1.1174 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9066 -1.5187 0.2285 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.8697 2.2063 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6531 3.1757 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 13 1 0
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24 4 1 0
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26 5 1 0
27 5 1 0
28 5 1 0
6 29 1 1
8 30 1 6
31 9 1 0
10 32 1 6
33 11 1 0
12 34 1 1
35 14 1 0
36 18 1 0
37 18 1 0
38 20 1 0
M END
> <ligand_id> (2160)
NEC_6D28_A_401
> <dft_energy> (2160)
-688452.0497694177
$$$$
RDKit 3D
29 28 0 0 0 0 0 0 0 0999 V2000
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20 3 1 0
21 8 1 0
22 9 1 0
23 9 1 0
24 11 1 0
25 11 1 0
26 12 1 0
27 13 1 0
28 13 1 0
29 14 1 0
M END
> <ligand_id> (2161)
NES_3WYC_B_1002
> <dft_energy> (2161)
-716936.5739528406
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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20 6 1 0
21 11 1 0
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12 23 1 6
24 13 1 0
14 25 1 1
26 15 1 0
27 16 1 0
28 16 1 0
29 17 1 0
M END
> <ligand_id> (2162)
NEU_2NM2_A_122
> <dft_energy> (2162)
-580375.0992870631
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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13 12 1 0
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20 6 1 0
21 11 1 0
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12 23 1 6
24 13 1 0
14 25 1 1
26 15 1 0
27 16 1 0
28 16 1 0
29 17 1 0
M END
> <ligand_id> (2163)
NEU_5F3M_A_201
> <dft_energy> (2163)
-580387.932257736
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
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3.4592 1.5136 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2639 2.4971 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4219 3.2532 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7276 1.8264 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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11 9 2 0
12 11 1 0
13 12 2 0
14 12 1 0
15 3 1 0
16 3 1 0
17 4 1 0
18 6 1 0
19 8 1 0
20 9 1 0
M CHG 2 12 1 14 -1
M END
> <ligand_id> (2164)
NFZ_1YKI_C_3219
> <dft_energy> (2164)
-472224.8884750245
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
-0.4969 0.1175 -1.4072 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0549 -1.1186 -0.6483 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0927 -1.8832 0.0336 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8325 -0.9410 1.0045 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0949 0.4251 0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5478 0.8846 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0961 0.6924 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9630 1.6522 0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9866 -0.5418 0.2949 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.7903 -1.4059 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4450 1.1836 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1991 0.1568 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8080 0.9254 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5415 1.1254 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3514 2.4204 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6264 2.1408 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3946 -1.7341 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8103 -0.6925 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3886 2.1830 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 16 1 6
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20 6 1 0
21 6 1 0
22 8 1 0
23 8 1 0
24 8 1 0
25 11 1 0
26 12 1 0
27 14 1 0
M END
> <ligand_id> (2165)
NGO_2WZH_A_1589
> <dft_energy> (2165)
-466888.904075125
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
-0.4967 -0.1176 1.4074 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0549 1.1185 0.6487 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0924 1.8831 -0.0337 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8318 0.9409 -1.0048 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0948 -0.4251 -0.3174 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5478 -0.8841 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9868 0.5418 -0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.9539 2.4494 0.9150 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 0.7856 -2.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.7421 -2.1701 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5338 -0.0422 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 1.8018 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3240 2.7182 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7894 1.4058 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4451 -1.1838 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1990 -0.1558 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 -0.9253 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3505 -2.4199 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6253 -2.1421 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5416 -1.1256 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3947 1.7340 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8114 0.6921 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3894 -2.1820 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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5 4 1 0
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1 15 1 1
2 16 1 1
3 17 1 6
4 18 1 6
5 19 1 6
20 6 1 0
21 6 1 0
22 8 1 0
23 8 1 0
24 8 1 0
25 11 1 0
26 12 1 0
27 14 1 0
M END
> <ligand_id> (2166)
NGO_4C7G_A_1495
> <dft_energy> (2166)
-466891.02534543804
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
-0.6803 0.6864 1.2534 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7820 1.4090 -0.1174 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6420 1.7281 -0.6140 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4234 0.4109 -0.7945 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1120 -0.5467 0.3866 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3613 -1.3107 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1010 -0.3902 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9078 -1.3455 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9671 -0.6318 1.1844 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2992 2.6199 0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9139 1.3319 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3338 2.3500 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 2.2312 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4925 0.6599 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3736 -1.2904 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1293 -1.9003 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1538 -0.5909 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9283 -1.0396 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4853 -2.3458 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9214 -1.3794 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4516 2.1803 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 -0.1673 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8050 -1.7612 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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12 4 1 0
13 5 1 0
13 1 1 0
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1 15 1 1
2 16 1 1
3 17 1 6
4 18 1 6
5 19 1 6
20 6 1 0
21 6 1 0
22 8 1 0
23 8 1 0
24 8 1 0
25 11 1 0
26 12 1 0
27 14 1 0
M END
> <ligand_id> (2167)
NGT_1HP5_A_511
> <dft_energy> (2167)
-669557.6119659065
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
-0.6806 0.6863 1.2533 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7820 1.4089 -0.1175 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6421 1.7282 -0.6137 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4241 0.4112 -0.7936 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1118 -0.5467 0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3604 -1.3117 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1010 -0.3901 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9079 -1.3453 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5743 2.2311 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 0.6606 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3731 -1.2898 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 -1.9019 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1532 -0.5925 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9314 -1.0371 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4830 -2.3449 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9204 -1.3823 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4507 2.1813 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2115 -0.1676 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8043 -1.7611 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 15 1 1
2 16 1 1
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4 18 1 6
5 19 1 6
20 6 1 0
21 6 1 0
22 8 1 0
23 8 1 0
24 8 1 0
25 11 1 0
26 12 1 0
27 14 1 0
M END
> <ligand_id> (2168)
NGT_1NP0_A_557
> <dft_energy> (2168)
-669555.9588623969
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
0.6806 0.6864 -1.2533 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7820 1.4089 0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6422 1.7282 0.6138 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.1009 -0.3901 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 -1.3453 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 0.5887 1.0609 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1533 -0.5924 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9305 -1.0378 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4835 -2.3451 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 -1.3816 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4508 2.1813 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2113 -0.1676 2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 -1.7613 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 4 1 0
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1 15 1 6
2 16 1 6
3 17 1 1
4 18 1 1
5 19 1 1
20 6 1 0
21 6 1 0
22 8 1 0
23 8 1 0
24 8 1 0
25 11 1 0
26 12 1 0
27 14 1 0
M END
> <ligand_id> (2169)
NGT_2CHN_B_1717
> <dft_energy> (2169)
-669563.0879120603
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
0.6804 -0.6865 1.2533 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7820 -1.4090 -0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6421 -1.7282 -0.6140 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4237 -0.4110 -0.7942 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1119 0.5466 0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3609 1.3111 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1008 0.3902 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9076 1.3457 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 -0.5885 -1.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 0.6316 1.1843 S 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1537 0.5916 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4857 2.3462 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9215 1.3788 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9273 1.0404 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4514 -2.1807 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2099 0.1673 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8042 1.7618 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 4 1 0
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1 15 1 1
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5 19 1 6
20 6 1 0
21 6 1 0
22 8 1 0
23 8 1 0
24 8 1 0
25 11 1 0
26 12 1 0
27 14 1 0
M END
> <ligand_id> (2170)
NGT_2EPN_B_2650
> <dft_energy> (2170)
-669556.6825232055
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
0.6803 -0.6864 1.2534 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7821 -1.4090 -0.1175 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6420 -1.7281 -0.6140 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4234 -0.4109 -0.7944 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1120 0.5467 0.3866 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3612 1.3107 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1010 0.3902 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 1.3455 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4774 -0.5886 -1.0606 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.9140 -1.3319 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 -2.3500 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3736 1.2903 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1292 1.9004 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1538 0.5910 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 1.3791 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9281 1.0398 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4856 2.3459 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4516 -2.1804 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2092 0.1675 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8048 1.7613 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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11 3 1 0
12 4 1 0
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13 1 1 0
14 6 1 0
1 15 1 1
2 16 1 1
3 17 1 6
4 18 1 6
5 19 1 6
20 6 1 0
21 6 1 0
22 8 1 0
23 8 1 0
24 8 1 0
25 11 1 0
26 12 1 0
27 14 1 0
M END
> <ligand_id> (2171)
NGT_3OZO_A_1
> <dft_energy> (2171)
-669563.3865525101
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
-0.6804 -0.6866 -1.2533 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7820 -1.4090 0.1177 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6420 -1.7280 0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4234 -0.4107 0.7945 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1119 0.5467 -0.3866 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.1009 0.3903 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4513 -2.1802 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 0.1677 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8053 1.7609 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 15 1 6
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3 17 1 1
4 18 1 1
5 19 1 1
20 6 1 0
21 6 1 0
22 8 1 0
23 8 1 0
24 8 1 0
25 11 1 0
26 12 1 0
27 14 1 0
M END
> <ligand_id> (2172)
NGT_3SUR_A_2000
> <dft_energy> (2172)
-669556.3507497483
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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-4.6395 -0.6346 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 2.2978 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7439 0.0356 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 13 1 0
15 1 1 0
2 16 1 6
3 17 1 1
4 18 1 1
19 5 1 0
6 20 1 6
21 7 1 0
8 22 1 6
9 23 1 1
24 10 1 0
25 10 1 0
26 10 1 0
27 13 1 0
28 13 1 0
29 14 1 0
M END
> <ligand_id> (2173)
NGW_4AZ5_A_1615
> <dft_energy> (2173)
-670315.4203653568
$$$$
RDKit 3D
61 65 0 0 0 0 0 0 0 0999 V2000
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-0.7542 0.1275 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9031 2.3589 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2853 2.8394 2.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8690 3.2291 1.8682 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 2.4980 1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8739 2.0627 2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7594 3.1129 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2570 3.7230 2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8152 -4.5845 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9078 -3.3968 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2327 -1.5022 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1696 -0.5757 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3757 0.0391 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4549 -1.1571 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4398 0.7714 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6648 4.5424 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2102 4.1369 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8345 3.4639 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 7 1 0
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16 15 1 0
17 16 1 0
18 16 1 0
19 16 1 0
20 2 1 0
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22 21 1 0
23 22 2 0
24 23 1 0
25 23 1 0
26 25 2 0
26 20 1 0
27 25 1 0
28 27 1 0
29 28 2 0
30 29 1 0
31 30 2 0
32 31 1 0
33 32 2 0
33 28 1 0
34 32 1 0
35 34 2 0
36 35 1 0
37 36 2 0
38 37 1 0
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39 34 1 0
40 3 1 0
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43 10 1 0
44 10 1 0
45 10 1 0
46 12 1 0
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48 14 1 0
49 21 1 0
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52 24 1 0
53 24 1 0
54 26 1 0
55 27 1 0
56 30 1 0
57 31 1 0
58 35 1 0
59 36 1 0
60 37 1 0
61 39 1 0
M END
> <ligand_id> (2174)
NIL_3CS9_A_600
> <dft_energy> (2174)
-1154348.9043121813
$$$$
RDKit 3D
61 65 0 0 0 0 0 0 0 0999 V2000
0.7849 -4.8233 1.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.2901 2.8405 -2.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8740 3.2299 -1.8667 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.9178 -3.3905 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1682 -0.5650 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4508 -1.1560 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4339 0.7785 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6498 4.5457 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1964 4.1346 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8472 3.4571 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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10 9 1 0
11 9 1 0
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12 7 1 0
13 6 2 0
14 4 1 0
15 14 2 0
15 13 1 0
16 15 1 0
17 16 1 0
18 16 1 0
19 16 1 0
20 2 1 0
21 20 2 0
22 21 1 0
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26 20 1 0
27 25 1 0
28 27 1 0
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30 29 1 0
31 30 2 0
32 31 1 0
33 32 2 0
33 28 1 0
34 32 1 0
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36 35 1 0
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44 10 1 0
45 10 1 0
46 12 1 0
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48 14 1 0
49 21 1 0
50 22 1 0
51 24 1 0
52 24 1 0
53 24 1 0
54 26 1 0
55 27 1 0
56 30 1 0
57 31 1 0
58 35 1 0
59 36 1 0
60 37 1 0
61 39 1 0
M END
> <ligand_id> (2175)
NIL_3GP0_A_1
> <dft_energy> (2175)
-1154348.2604959582
$$$$
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
-1.2526 -0.3444 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1996 2.0065 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 6 1 0
13 7 1 0
14 8 1 0
15 8 1 0
16 9 1 0
17 10 1 0
M END
> <ligand_id> (2176)
NIZ_3WXO_A_802
> <dft_energy> (2176)
-296579.01515214634
$$$$
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
1.2526 -0.3442 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6436 1.5831 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8348 0.3625 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 2 1 0
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12 6 1 0
13 7 1 0
14 8 1 0
15 8 1 0
16 9 1 0
17 10 1 0
M END
> <ligand_id> (2177)
NIZ_5SXQ_B_808
> <dft_energy> (2177)
-296585.06639743265
$$$$
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
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0.6360 2.1484 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 1 2 0
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7 5 1 0
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8 6 1 0
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11 5 1 0
12 6 1 0
13 7 1 0
14 8 1 0
15 8 1 0
16 9 1 0
17 10 1 0
M END
> <ligand_id> (2178)
NIZ_5SYI_B_806
> <dft_energy> (2178)
-296584.53438544925
$$$$
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
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4 1 2 0
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8 6 1 0
9 3 1 0
10 9 2 0
10 2 1 0
11 5 1 0
12 6 1 0
13 7 1 0
14 8 1 0
15 8 1 0
16 9 1 0
17 10 1 0
M END
> <ligand_id> (2179)
NIZ_5SYJ_B_809
> <dft_energy> (2179)
-296585.19004952913
$$$$
RDKit 3D
45 47 0 0 0 0 0 0 0 0999 V2000
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8 7 2 0
10 9 2 0
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12 11 2 0
13 12 1 0
15 13 2 0
15 9 1 0
15 7 1 0
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17 2 1 0
18 3 2 0
18 2 1 0
19 16 2 0
19 3 1 0
20 9 1 0
21 7 1 0
21 6 1 0
22 6 1 0
23 6 2 0
23 5 1 0
24 16 1 0
24 5 1 0
25 17 1 0
25 4 1 0
26 21 1 0
26 5 2 0
27 14 1 0
27 13 1 0
28 17 2 0
29 1 1 0
30 3 1 0
31 4 1 0
32 4 1 0
33 4 1 0
34 10 1 0
35 11 1 0
36 12 1 0
37 14 1 0
38 14 1 0
39 14 1 0
40 18 1 0
41 19 1 0
42 22 1 0
43 22 1 0
44 24 1 0
45 25 1 0
M END
> <ligand_id> (2180)
NKY_6P14_A_804
> <dft_energy> (2180)
-847856.2839405729
$$$$
RDKit 3D
51 52 0 0 0 0 0 0 0 0999 V2000
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3 1 1 0
4 3 1 0
5 4 1 0
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8 3 1 0
9 8 1 0
10 8 1 0
11 10 1 0
12 10 1 0
13 12 1 0
14 13 1 0
15 12 1 0
15 1 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 18 1 0
21 20 1 0
22 21 1 0
23 16 1 0
23 11 1 0
24 22 1 0
25 23 1 0
25 21 1 0
26 20 1 0
1 27 1 6
28 2 1 0
3 29 1 1
30 4 1 0
31 6 1 0
32 6 1 0
33 6 1 0
8 34 1 1
35 9 1 0
10 36 1 1
12 37 1 6
38 13 1 0
39 13 1 0
40 14 1 0
16 41 1 6
42 17 1 0
18 43 1 1
44 19 1 0
20 45 1 1
21 46 1 1
47 22 1 0
48 22 1 0
23 49 1 1
50 24 1 0
51 26 1 0
M END
> <ligand_id> (2181)
NLC_2VS3_A_402
> <dft_energy> (2181)
-898424.4447055645
$$$$
RDKit 3D
51 52 0 0 0 0 0 0 0 0999 V2000
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15 12 1 0
15 1 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 18 1 0
21 20 1 0
22 21 1 0
23 16 1 0
23 11 1 0
24 22 1 0
25 23 1 0
25 21 1 0
26 20 1 0
1 27 1 1
28 2 1 0
3 29 1 6
30 4 1 0
31 6 1 0
32 6 1 0
33 6 1 0
8 34 1 6
35 9 1 0
10 36 1 6
12 37 1 1
38 13 1 0
39 13 1 0
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16 41 1 1
42 17 1 0
18 43 1 6
44 19 1 0
20 45 1 6
21 46 1 6
47 22 1 0
48 22 1 0
23 49 1 6
50 24 1 0
51 26 1 0
M END
> <ligand_id> (2182)
NLC_2YY1_A_161
> <dft_energy> (2182)
-898429.0422503393
$$$$
RDKit 3D
51 52 0 0 0 0 0 0 0 0999 V2000
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17 16 1 0
18 16 1 0
19 18 1 0
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21 20 1 0
22 21 1 0
23 16 1 0
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25 21 1 0
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3 29 1 6
30 4 1 0
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8 34 1 6
35 9 1 0
10 36 1 6
12 37 1 1
38 13 1 0
39 13 1 0
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16 41 1 1
42 17 1 0
18 43 1 6
44 19 1 0
20 45 1 6
21 46 1 6
47 22 1 0
48 22 1 0
23 49 1 6
50 24 1 0
51 26 1 0
M END
> <ligand_id> (2183)
NLC_4Q26_B_201
> <dft_energy> (2183)
-898426.4412647084
$$$$
RDKit 3D
25 24 0 0 0 0 0 0 0 0999 V2000
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13 2 1 0
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16 7 1 0
17 7 1 0
18 8 1 0
19 8 1 0
20 8 1 0
21 9 1 0
22 9 1 0
23 9 1 0
24 10 1 0
25 10 1 0
M CHG 2 1 1 5 -1
M END
> <ligand_id> (2184)
NM2_3O2G_A_391
> <dft_energy> (2184)
-301987.28624192666
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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-2.2484 1.1976 0.5807 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.5614 -3.1684 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6816 0.3019 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0604 -1.3344 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1609 3.0178 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
4 3 1 0
4 1 1 0
5 4 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
9 3 1 0
10 9 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 14 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 13 1 0
19 10 1 0
20 1 1 0
21 1 1 0
22 2 1 0
23 3 1 0
24 3 1 0
4 25 1 6
5 26 1 1
27 6 1 0
7 28 1 1
29 8 1 0
9 30 1 6
31 11 1 0
32 15 1 0
33 15 1 0
34 17 1 0
M END
> <ligand_id> (2185)
NOC_1LI4_A_434
> <dft_energy> (2185)
-582515.5356783792
$$$$
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
2.9700 -1.5628 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9507 0.8185 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2229 1.9989 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8178 2.1326 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0459 0.8327 0.6050 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7960 2.9108 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1402 1.8583 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8822 2.3569 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3012 2.9598 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0150 0.6237 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8559 -0.0391 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1311 -0.8094 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4682 -2.3929 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2343 2.0674 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0970 2.2112 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4129 1.5352 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1828 -0.0636 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5082 -0.5700 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1443 -2.8988 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0845 -2.2755 3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8178 -2.3782 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4433 0.1817 -4.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6922 -1.4447 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
10 5 1 0
10 1 1 0
11 9 1 0
12 11 1 0
13 12 1 0
14 13 1 0
14 8 1 0
15 14 1 0
16 15 1 0
17 16 1 0
17 13 1 0
13 18 1 1
19 18 1 0
17 20 1 6
21 20 3 0
22 3 2 0
23 17 1 0
24 1 1 0
25 1 1 0
26 2 1 0
27 2 1 0
28 4 1 0
29 6 1 0
30 6 1 0
31 7 1 0
32 7 1 0
8 33 1 1
9 34 1 6
10 35 1 1
36 11 1 0
37 11 1 0
38 12 1 0
39 12 1 0
14 40 1 6
41 15 1 0
42 15 1 0
43 16 1 0
44 16 1 0
45 18 1 0
46 18 1 0
47 19 1 0
48 19 1 0
49 19 1 0
50 21 1 0
51 23 1 0
M END
> <ligand_id> (2186)
NOG_1LHV_A_301
> <dft_energy> (2186)
-607535.736110354
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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-3.2081 -1.4589 0.4765 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.3341 -2.2020 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5974 -2.5070 0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0187 1.7646 1.6818 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.4340 -0.5667 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 1.9933 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0277 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8560 2.1616 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3766 -0.8271 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
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8 6 1 0
8 2 2 0
9 8 1 0
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10 1 1 0
12 11 1 0
13 11 1 0
14 13 1 0
15 14 1 0
15 1 1 0
16 15 1 0
17 16 1 0
18 16 1 0
18 13 1 0
19 18 1 0
20 4 1 0
21 5 1 0
22 10 1 0
23 11 1 0
24 11 1 0
25 12 1 0
13 26 1 6
15 27 1 6
16 28 1 1
29 17 1 0
18 30 1 1
31 19 1 0
M END
> <ligand_id> (2187)
NOS_1Z38_A_300
> <dft_energy> (2187)
-617529.6417172047
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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-1.9347 -1.8997 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1218 1.0114 -0.4809 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7873 0.6616 0.8766 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0228 1.7655 1.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.8041 -2.5155 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2694 -2.7569 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7242 -2.0676 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4321 -0.5662 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 1.9954 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 -0.0249 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8612 2.1600 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 -0.8312 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9015 0.4984 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 2 2 0
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10 1 1 0
12 11 1 0
13 11 1 0
14 13 1 0
15 14 1 0
15 1 1 0
16 15 1 0
17 16 1 0
18 16 1 0
18 13 1 0
19 18 1 0
20 4 1 0
21 5 1 0
22 10 1 0
23 11 1 0
24 11 1 0
25 12 1 0
13 26 1 6
15 27 1 6
16 28 1 1
29 17 1 0
18 30 1 1
31 19 1 0
M END
> <ligand_id> (2188)
NOS_2FQW_A_400
> <dft_energy> (2188)
-617528.5151420351
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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1.7724 2.9310 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9680 2.0912 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -3.1265 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4333 0.5657 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 1 0
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7 6 2 0
8 6 1 0
8 2 2 0
9 8 1 0
10 9 2 0
10 1 1 0
12 11 1 0
13 11 1 0
14 13 1 0
15 14 1 0
15 1 1 0
16 15 1 0
17 16 1 0
18 16 1 0
18 13 1 0
19 18 1 0
20 4 1 0
21 5 1 0
22 10 1 0
23 11 1 0
24 11 1 0
25 12 1 0
13 26 1 6
15 27 1 6
16 28 1 1
29 17 1 0
18 30 1 1
31 19 1 0
M END
> <ligand_id> (2189)
NOS_3B1Q_A_401
> <dft_energy> (2189)
-617526.9866788579
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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-2.4595 -0.6591 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2750 2.7555 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7251 2.0678 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4345 0.5660 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4841 -1.9932 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3731 0.8273 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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8 6 1 0
8 2 2 0
9 8 1 0
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10 1 1 0
12 11 1 0
13 11 1 0
14 13 1 0
15 14 1 0
15 1 1 0
16 15 1 0
17 16 1 0
18 16 1 0
18 13 1 0
19 18 1 0
20 4 1 0
21 5 1 0
22 10 1 0
23 11 1 0
24 11 1 0
25 12 1 0
13 26 1 1
15 27 1 1
16 28 1 6
29 17 1 0
18 30 1 6
31 19 1 0
M END
> <ligand_id> (2190)
NOS_3FAZ_C_301
> <dft_energy> (2190)
-617528.7251029976
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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-1.1812 0.1005 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1217 1.0114 -0.4811 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7861 0.6611 0.8768 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0201 1.7647 1.6820 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0640 -0.0641 0.4133 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0626 0.9223 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 -2.9305 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9675 -2.0912 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4839 1.9956 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1372 -0.0261 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8585 2.1599 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3723 -0.8306 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9013 0.5005 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
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8 6 1 0
8 2 2 0
9 8 1 0
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10 1 1 0
12 11 1 0
13 11 1 0
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15 14 1 0
15 1 1 0
16 15 1 0
17 16 1 0
18 16 1 0
18 13 1 0
19 18 1 0
20 4 1 0
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22 10 1 0
23 11 1 0
24 11 1 0
25 12 1 0
13 26 1 6
15 27 1 6
16 28 1 1
29 17 1 0
18 30 1 1
31 19 1 0
M END
> <ligand_id> (2191)
NOS_3UAZ_A_236
> <dft_energy> (2191)
-617530.1282224572
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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-3.2087 -1.4588 0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6192 -0.1424 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4846 1.9926 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1399 -0.0261 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 2.1629 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3771 -0.8267 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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12 11 1 0
13 11 1 0
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15 14 1 0
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16 15 1 0
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18 16 1 0
18 13 1 0
19 18 1 0
20 4 1 0
21 5 1 0
22 10 1 0
23 11 1 0
24 11 1 0
25 12 1 0
13 26 1 6
15 27 1 6
16 28 1 1
29 17 1 0
18 30 1 1
31 19 1 0
M END
> <ligand_id> (2192)
NOS_4F0S_A_501
> <dft_energy> (2192)
-617531.6953880588
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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0.8958 1.1825 0.2662 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9365 1.9013 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2086 1.4592 0.4737 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6191 0.1423 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7936 -0.1258 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4592 -0.6600 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 -1.9679 -0.5331 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0862 -2.1859 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3321 2.2041 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5962 2.5063 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6449 0.7032 -0.9211 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4900 0.0028 -1.3810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1220 -1.0090 -0.4830 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7878 -0.6631 0.8754 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0220 -1.7691 1.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0655 0.0626 0.4124 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0628 -0.9242 0.2585 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.6634 -3.1272 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8084 2.5224 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1399 0.0230 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8591 -2.1648 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9014 -0.5026 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0
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18 13 1 0
19 18 1 0
20 4 1 0
21 5 1 0
22 10 1 0
23 11 1 0
24 11 1 0
25 12 1 0
13 26 1 6
15 27 1 6
16 28 1 1
29 17 1 0
18 30 1 1
31 19 1 0
M END
> <ligand_id> (2193)
NOS_6FLO_B_503
> <dft_energy> (2193)
-617531.5411924609
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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-1.9367 1.9011 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2087 1.4590 -0.4746 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6192 0.1424 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7936 -0.1258 -0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4592 -0.6597 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3555 -1.9673 0.5346 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.3332 2.2031 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5969 2.5063 -0.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6459 0.7020 0.9215 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4913 0.0012 1.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1221 -1.0091 0.4822 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4846 -1.9924 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0
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22 10 1 0
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24 11 1 0
25 12 1 0
13 26 1 1
15 27 1 1
16 28 1 6
29 17 1 0
18 30 1 6
31 19 1 0
M END
> <ligand_id> (2194)
NOS_6H4G_A_502
> <dft_energy> (2194)
-617527.2455876293
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
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-2.4593 -0.6604 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3554 -1.9683 0.5324 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.3303 2.2045 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5958 2.5062 -0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6439 0.7038 0.9219 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4892 0.0025 1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.4307 0.5723 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 10 1 0
23 11 1 0
24 11 1 0
25 12 1 0
13 26 1 1
15 27 1 1
16 28 1 6
29 17 1 0
18 30 1 6
31 19 1 0
M END
> <ligand_id> (2195)
NOS_6HYI_B_602
> <dft_energy> (2195)
-617528.4470923565
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
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-1.2921 2.1470 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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23 8 1 0
24 8 1 0
M CHG 2 11 1 12 -1
M END
> <ligand_id> (2196)
NOT_3H9B_A_602
> <dft_energy> (2196)
-380071.24108635855
$$$$
RDKit 3D
50 51 0 0 0 0 0 0 0 0999 V2000
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42 13 1 0
43 13 1 0
44 14 1 0
45 21 1 0
46 23 1 0
47 24 1 0
48 25 1 0
49 26 1 0
50 27 1 0
M END
> <ligand_id> (2197)
NP6_2WCA_A_900
> <dft_energy> (2197)
-849266.9069601182
$$$$
RDKit 3D
15 15 0 0 0 0 0 0 0 0999 V2000
-0.6543 -0.0003 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0329 1.2086 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4106 1.2063 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1097 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 -1.2118 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0339 -1.2113 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 -0.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0887 0.0015 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6558 -1.0719 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 2.1321 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 2.1409 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9701 -2.1319 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5262 -2.1335 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8326 0.8371 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 4 1 0
8 1 1 0
9 8 2 0
10 8 1 0
11 2 1 0
12 3 1 0
13 5 1 0
14 6 1 0
15 7 1 0
M CHG 2 8 1 10 -1
M END
> <ligand_id> (2198)
NPO_1LS6_A_3001
> <dft_energy> (2198)
-321491.6358055548
$$$$
RDKit 3D
15 15 0 0 0 0 0 0 0 0999 V2000
0.6543 -0.0004 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0329 1.2086 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4105 1.2063 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1097 -0.0019 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4091 -1.2118 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0339 -1.2113 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 -0.0520 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0886 0.0015 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6558 -1.0718 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6524 1.0772 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5255 2.1320 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9542 2.1409 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9702 -2.1318 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5262 -2.1335 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8327 0.8370 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 4 1 0
8 1 1 0
9 8 2 0
10 8 1 0
11 2 1 0
12 3 1 0
13 5 1 0
14 6 1 0
15 7 1 0
M CHG 2 8 1 10 -1
M END
> <ligand_id> (2199)
NPO_2ZVP_X_1201
> <dft_energy> (2199)
-321491.5675227822
$$$$
RDKit 3D
15 15 0 0 0 0 0 0 0 0999 V2000
0.6543 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0329 1.2086 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4105 1.2063 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1097 -0.0019 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4091 -1.2117 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0339 -1.2113 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 -0.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0886 0.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6558 -1.0718 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6524 1.0772 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5255 2.1320 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9542 2.1410 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9702 -2.1318 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5262 -2.1336 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8326 0.8370 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 4 1 0
8 1 1 0
9 8 2 0
10 8 1 0
11 2 1 0
12 3 1 0
13 5 1 0
14 6 1 0
15 7 1 0
M CHG 2 8 1 10 -1
M END
> <ligand_id> (2200)
NPO_5CHQ_B_204
> <dft_energy> (2200)
-321491.49688877986
$$$$
RDKit 3D
15 15 0 0 0 0 0 0 0 0999 V2000
-0.6543 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0329 1.2086 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4106 1.2063 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1097 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 -1.2117 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0339 -1.2113 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4548 -0.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 0.0015 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6558 -1.0718 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6524 1.0772 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 2.1320 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 2.1410 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9702 -2.1318 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5262 -2.1336 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8326 0.8370 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 4 1 0
8 1 1 0
9 8 2 0
10 8 1 0
11 2 1 0
12 3 1 0
13 5 1 0
14 6 1 0
15 7 1 0
M CHG 2 8 1 10 -1
M END
> <ligand_id> (2201)
NPO_5XH2_A_305
> <dft_energy> (2201)
-321491.58984595304
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
1.7075 0.4340 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 0.3480 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3685 -1.9075 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3383 -0.7885 -1.3545 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1799 -1.1381 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1726 -1.9923 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0427 -1.9551 1.2200 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8451 -1.0556 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1466 -0.6528 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7072 0.2978 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 0.8328 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1083 -0.5180 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0054 0.4852 -0.7840 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1123 1.5900 -0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7721 1.8850 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1257 2.8540 0.5798 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 1.2429 1.3433 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9720 -0.4257 1.2800 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1673 0.8519 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1207 -1.6621 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8806 -2.8353 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8644 -2.0475 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9597 -0.5384 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9554 -2.6259 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 -2.4787 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6969 -1.0709 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7162 0.6362 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4753 1.5705 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9274 0.7240 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4754 2.9925 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 3.1658 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 10 1 0
11 1 2 0
12 8 2 0
12 5 1 0
12 1 1 0
13 4 1 0
13 2 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 15 2 0
17 2 1 0
18 2 2 0
19 1 1 0
20 3 1 0
21 3 1 0
22 3 1 0
4 23 1 6
24 6 1 0
25 7 1 0
26 9 1 0
27 10 1 0
28 11 1 0
13 29 1 6
30 16 1 0
31 16 1 0
M END
> <ligand_id> (2202)
NQ7_6P29_B_201
> <dft_energy> (2202)
-513630.5957049822
$$$$
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
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-0.8663 2.2092 -1.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
> <ligand_id> (2203)
NR4_3L4Y_A_1001
> <dft_energy> (2203)
-1362827.3405814022
$$$$
RDKit 3D
28 27 0 0 0 0 0 0 0 0999 V2000
0.7393 0.5467 -1.8378 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 0.8573 -0.9636 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6130 1.9763 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2575 1.5597 1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1089 0.8929 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9654 -1.2006 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1764 -0.8119 0.1799 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6794 -2.5052 0.3270 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2562 -0.5703 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0306 -0.6844 0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8124 0.9069 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8125 2.6069 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5113 2.5909 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2539 2.4633 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 0.8992 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 1.4531 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4015 0.9049 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7672 -0.9808 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3116 -3.0147 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 -2.7743 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 2 0
9 7 1 0
10 2 1 0
11 10 2 0
12 10 1 0
13 8 1 0
14 13 2 0
15 13 1 0
16 1 1 0
17 1 1 0
18 1 1 0
2 19 1 6
20 3 1 0
21 3 1 0
22 4 1 0
23 4 1 0
24 5 1 0
25 5 1 0
26 6 1 0
27 9 1 0
28 9 1 0
M CHG 4 1 1 12 -1 13 1 15 -1
M END
> <ligand_id> (2204)
NRG_1ED5_A_1705
> <dft_energy> (2204)
-509256.49812226614
$$$$
RDKit 3D
28 27 0 0 0 0 0 0 0 0999 V2000
3.3090 1.4250 0.8806 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4482 0.6497 -0.0069 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.7442 -1.7758 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2351 -1.2927 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0088 1.1607 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 1.0679 1.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9294 1.3931 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3251 2.3977 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8132 0.7734 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 -0.9582 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5269 -1.0068 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4006 -2.8297 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8447 -1.6398 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6207 -2.5079 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4916 -0.7899 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0079 -2.8807 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7521 -0.9930 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 -2.3329 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 2 0
9 7 1 0
10 2 1 0
11 10 2 0
12 10 1 0
13 8 1 0
14 13 2 0
15 13 1 0
16 1 1 0
17 12 1 0
18 1 1 0
2 19 1 6
20 3 1 0
21 3 1 0
22 4 1 0
23 4 1 0
24 5 1 0
25 5 1 0
26 6 1 0
27 9 1 0
28 9 1 0
M CHG 2 13 1 15 -1
M END
> <ligand_id> (2205)
NRG_1K2R_B_2775
> <dft_energy> (2205)
-509286.04214225826
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
4.6510 0.1923 -0.2018 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3766 -0.2277 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1469 1.0138 0.4538 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0191 0.0254 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4880 3.0640 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6646 1.8946 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 -0.0080 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2038 1.8349 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3989 0.2766 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8945 -0.6208 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 -1.6411 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8458 -2.0259 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2516 -1.1428 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8953 -0.2511 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 1 0
8 4 2 0
9 8 1 0
10 9 2 0
10 3 1 0
11 7 1 0
12 11 1 0
13 12 1 0
14 11 1 0
15 14 1 0
16 15 1 0
17 15 1 0
17 12 1 0
18 17 1 0
19 1 1 0
20 1 1 0
21 6 1 0
22 10 1 0
11 23 1 1
12 24 1 6
25 13 1 0
26 14 1 0
27 14 1 0
15 28 1 1
29 16 1 0
17 30 1 6
31 18 1 0
M END
> <ligand_id> (2206)
NRN_5AXB_A_502
> <dft_energy> (2206)
-557831.4318912261
$$$$
RDKit 3D
56 59 0 0 0 0 0 0 0 0999 V2000
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-4.1661 2.0276 -2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2999 0.6011 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
5 1 1 0
6 5 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 9 2 0
11 9 2 0
12 9 1 0
13 12 1 0
14 12 2 0
14 7 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 16 1 0
18 13 2 0
19 18 1 0
20 19 2 0
21 19 2 0
22 19 1 0
23 22 1 0
24 23 1 0
25 24 1 0
26 25 1 0
27 25 1 0
28 27 1 0
28 22 1 0
29 1 1 0
30 1 1 0
31 2 1 0
32 2 1 0
33 3 1 0
34 3 1 0
35 4 1 0
36 4 1 0
37 5 1 0
6 38 1 6
39 7 1 0
40 8 1 0
41 13 1 0
42 15 1 0
43 17 1 0
44 17 1 0
45 17 1 0
46 23 1 0
47 23 1 0
48 24 1 0
49 24 1 0
50 26 1 0
51 26 1 0
52 26 1 0
53 27 1 0
54 27 1 0
55 28 1 0
56 28 1 0
M END
> <ligand_id> (2207)
NS3_3H6U_A_265
> <dft_energy> (2207)
-1267575.3604879396
$$$$
RDKit 3D
55 57 0 0 0 0 0 0 0 0999 V2000
0.9620 3.2902 0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6560 1.9999 0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4937 1.0674 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 3 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 5 1 0
19 18 1 0
20 19 1 0
21 20 1 0
22 21 1 0
23 19 1 0
24 23 1 0
25 20 1 0
26 8 1 0
27 26 1 0
28 26 1 0
29 4 1 0
30 9 1 0
31 10 1 0
32 11 1 0
33 11 1 0
34 13 1 0
35 14 1 0
36 15 1 0
37 16 1 0
38 17 1 0
39 18 1 0
19 40 1 6
20 41 1 1
42 21 1 0
43 21 1 0
44 22 1 0
45 23 1 0
46 23 1 0
47 24 1 0
48 25 1 0
49 26 1 0
50 27 1 0
51 27 1 0
52 27 1 0
53 28 1 0
54 28 1 0
55 28 1 0
M END
> <ligand_id> (2208)
NS9_3NS9_A_0
> <dft_energy> (2208)
-802404.3931493171
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
0.3717 -0.7839 -0.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.5784 0.4672 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4993 -0.9769 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7010 0.5826 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 3 1 0
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10 9 1 0
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1 15 1 6
3 16 1 6
17 4 1 0
5 18 1 1
19 6 1 0
7 20 1 1
21 8 1 0
9 22 1 1
23 11 1 0
24 11 1 0
25 12 1 0
13 26 1 1
27 14 1 0
28 14 1 0
29 14 1 0
M END
> <ligand_id> (2209)
NSG_5A6K_B_1627
> <dft_energy> (2209)
-670322.9322284112
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
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3.0347 2.1100 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 8 1 0
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16 3 1 0
17 5 1 0
18 6 1 0
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20 7 1 0
21 7 1 0
22 8 1 0
23 8 1 0
24 10 1 0
25 10 1 0
26 12 1 0
27 13 1 0
28 13 1 0
M END
> <ligand_id> (2210)
NTG_5QQU_B_602
> <dft_energy> (2210)
-418484.21168294357
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
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0.5668 1.4140 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8674 1.2005 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2504 -2.6253 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6345 0.5493 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6762 2.9851 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3331 0.3965 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 5 1 0
7 1 1 0
8 7 1 0
9 8 2 0
10 9 1 0
10 1 2 0
11 2 1 0
12 3 1 0
13 4 1 0
14 6 1 0
2 15 1 6
3 16 1 1
4 17 1 6
5 18 1 1
19 6 1 0
20 6 1 0
21 11 1 0
22 12 1 0
23 13 1 0
24 14 1 0
M END
> <ligand_id> (2211)
NTZ_1V08_A_1502
> <dft_energy> (2211)
-473778.6057040372
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
-0.1723 -1.3200 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9718 1.6168 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
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23 13 1 0
24 14 1 0
M END
> <ligand_id> (2212)
NTZ_2J7B_A_1446
> <dft_energy> (2212)
-473778.7149112551
$$$$
RDKit 3D
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M END
> <ligand_id> (2213)
NU3_4C35_A_1351
> <dft_energy> (2213)
-536819.4105202922
$$$$
RDKit 3D
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38 20 1 0
39 23 1 0
40 24 1 0
41 25 1 0
42 26 1 0
43 27 1 0
44 27 1 0
M END
> <ligand_id> (2214)
NUD_4NUD_A_201
> <dft_energy> (2214)
-1000646.5075064512
$$$$
RDKit 3D
47 49 0 0 0 0 0 0 0 0999 V2000
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44 27 1 0
45 28 1 0
46 28 1 0
47 28 1 0
M END
> <ligand_id> (2215)
NUE_4NUE_A_201
> <dft_energy> (2215)
-1025333.5646626052
$$$$
RDKit 3D
58 63 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (2216)
NV4_5JCB_B_505
> <dft_energy> (2216)
-1266659.2333827429
$$$$
RDKit 3D
56 59 0 0 0 0 0 0 0 0999 V2000
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-0.9627 -6.3401 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5154 -6.4842 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8808 -4.4484 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 -0.9633 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7559 0.4699 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3847 2.3495 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4084 3.8123 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 2.2272 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8314 4.8269 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3426 5.4276 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0865 4.6901 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7926 -0.2136 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7071 0.9790 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5382 -0.0907 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 2 0
4 1 1 0
5 4 1 0
6 1 1 0
7 6 2 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 6 1 0
12 9 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 13 1 0
19 18 1 0
20 19 2 0
21 20 1 0
21 12 2 0
22 15 1 0
23 22 2 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
27 22 1 0
28 26 1 0
29 28 1 0
30 25 1 0
31 30 1 0
32 24 1 0
33 32 1 0
34 4 1 0
35 5 1 0
36 5 1 0
37 5 1 0
38 7 1 0
39 8 1 0
40 10 1 0
41 11 1 0
42 16 1 0
43 19 1 0
44 20 1 0
45 21 1 0
46 23 1 0
47 27 1 0
48 29 1 0
49 29 1 0
50 29 1 0
51 31 1 0
52 31 1 0
53 31 1 0
54 33 1 0
55 33 1 0
56 33 1 0
M END
> <ligand_id> (2217)
NVB_3LPB_A_1133
> <dft_energy> (2217)
-1172188.7837029828
$$$$
RDKit 3D
34 37 0 0 0 0 0 0 0 0999 V2000
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0.0254 3.1849 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7398 1.6548 -0.6427 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0101 1.4532 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6323 0.2319 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 -0.8281 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 -2.1622 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 0.6610 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5633 -0.6119 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4376 -2.0224 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 -3.0524 1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1284 3.7151 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3760 4.1851 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6299 2.6420 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5371 2.3159 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6682 0.0990 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 -2.1838 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6813 -2.3570 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9460 -2.9641 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4525 -2.3201 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6558 -2.9135 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 -1.6348 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3006 0.8605 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
4 2 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 5 1 0
10 1 1 0
11 10 2 0
11 8 1 0
12 11 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 2 0
16 1 1 0
17 15 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 16 1 0
21 2 1 0
22 3 1 0
23 3 1 0
24 4 1 0
25 4 1 0
26 6 1 0
27 7 1 0
28 9 1 0
29 9 1 0
30 9 1 0
31 12 1 0
32 17 1 0
33 18 1 0
34 19 1 0
M END
> <ligand_id> (2218)
NVP_3QIP_A_561
> <dft_energy> (2218)
-548985.0156874814
$$$$
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
> <ligand_id> (2219)
NVS_5HVT_B_202
> <dft_energy> (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
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-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
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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
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-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
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3 2 1 0
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6 5 2 0
7 6 1 0
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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
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18 14 1 0
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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
> <ligand_id> (2220)
NWL_4B3U_C_400
> <dft_energy> (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
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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
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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
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-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
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-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
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-3.7733 2.5877 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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20 14 1 0
21 20 1 0
22 21 1 0
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24 23 1 0
25 18 1 0
25 14 1 0
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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
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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
> <ligand_id> (2221)
NZL_4CGJ_A_1216
> <dft_energy> (2221)
-889855.397359288
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
4.8679 -1.2546 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.1570 0.7117 -0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9128 0.5122 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9207 1.3819 -0.5548 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.3345 -0.5322 0.4469 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.9109 -1.2951 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 2 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 2 0
7 6 1 0
8 7 1 0
9 8 1 0
10 6 1 0
11 10 1 0
11 8 2 0
12 11 1 0
13 12 2 0
14 13 1 0
14 9 2 0
15 14 1 0
16 15 2 0
17 15 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
21 17 1 0
22 4 1 0
23 4 1 0
24 4 1 0
25 7 1 0
26 9 1 0
27 10 1 0
28 12 1 0
29 13 1 0
30 18 1 0
31 19 1 0
32 20 1 0
M END
> <ligand_id> (2222)
NZO_5CA1_B_504
> <dft_energy> (2222)
-833950.496116515
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
4.2292 -0.5670 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 2 8 1 9 -1
M END
> <ligand_id> (2223)
O09_3A7X_A_5
> <dft_energy> (2223)
-488210.2134254472
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
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29 16 1 0
30 16 1 0
31 16 1 0
32 17 1 0
33 18 1 0
M CHG 2 8 1 9 -1
M END
> <ligand_id> (2224)
O15_3A80_A_2
> <dft_energy> (2224)
-537576.865907448
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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41 23 1 0
42 23 1 0
43 24 1 0
44 24 1 0
45 25 1 0
46 25 1 0
M CHG 2 2 1 7 -1
M END
> <ligand_id> (2225)
O1Z_3RAH_A_516
> <dft_energy> (2225)
-886844.082375125
$$$$
RDKit 3D
47 51 0 0 0 0 0 0 0 0999 V2000
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41 21 1 0
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43 23 1 0
44 23 1 0
45 26 1 0
46 27 1 0
47 28 1 0
M END
> <ligand_id> (2226)
O23_3WZK_A_901
> <dft_energy> (2226)
-978736.4832371131
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
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10 32 1 6
33 11 1 0
34 15 1 0
35 16 1 0
36 17 1 0
37 20 1 0
M END
> <ligand_id> (2227)
O53_5AL2_A_2164
> <dft_energy> (2227)
-539692.5842379191
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 1 0
15 13 2 0
15 9 1 0
16 15 1 0
17 16 2 0
17 7 1 0
18 10 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 1 0
24 22 2 0
24 18 1 0
25 3 1 0
26 4 1 0
27 4 1 0
28 5 1 0
29 5 1 0
30 5 1 0
31 6 1 0
32 8 1 0
33 11 1 0
34 12 1 0
35 14 1 0
36 14 1 0
37 14 1 0
38 16 1 0
39 19 1 0
40 20 1 0
41 23 1 0
42 23 1 0
43 23 1 0
44 24 1 0
M END
> <ligand_id> (2228)
O54_5MMN_A_301
> <dft_energy> (2228)
-647009.0539310446
$$$$
RDKit 3D
40 43 0 0 0 0 0 0 0 0999 V2000
2.1765 0.9130 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3622 0.3568 -0.7212 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5562 2.0864 -0.6741 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.5213 0.6639 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2947 1.8154 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1681 -0.2080 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4480 0.5701 2.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7368 1.2916 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8392 -2.2037 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0519 0.7642 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2464 -2.6390 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2319 1.4700 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3956 2.4154 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 3.0511 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2518 3.7073 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7004 -1.9395 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4754 -0.8956 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7003 0.9881 2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2616 0.0882 2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7497 1.3078 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1834 2.1952 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 1 2 0
8 6 1 0
10 6 1 0
13 10 2 0
14 13 1 0
14 4 1 0
15 14 2 0
15 1 1 0
16 8 1 0
16 3 2 0
17 4 1 0
17 11 1 0
17 7 1 0
17 2 1 0
18 16 1 0
19 8 1 0
19 5 2 0
20 5 1 0
21 20 1 0
22 21 2 0
22 19 1 0
23 12 1 0
23 9 1 0
23 20 2 0
24 12 1 0
25 24 1 0
26 25 1 0
26 24 1 0
27 10 1 0
28 12 1 0
29 13 1 0
30 15 1 0
31 18 1 0
32 18 1 0
33 18 1 0
34 21 1 0
35 22 1 0
36 24 1 0
37 25 1 0
38 25 1 0
39 26 1 0
40 26 1 0
M CHG 2 5 1 9 -1
M END
> <ligand_id> (2229)
O8A_3O8A_A_1001
> <dft_energy> (2229)
-1047689.5621753128
$$$$
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
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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
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-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
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5.0653 4.0944 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (2230)
O8B_3Q3S_A_217
> <dft_energy> (2230)
-765989.8804467526
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
-3.7792 0.8576 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2415 -0.4649 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4715 1.4838 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0014 1.2690 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4936 0.3564 1.4404 S 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7425 0.5647 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8466 -2.9465 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1606 -1.3170 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8651 1.7033 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1496 0.8286 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8650 -0.1500 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
6 1 1 0
7 3 1 0
8 7 2 0
9 7 1 0
11 10 2 0
11 6 1 0
12 11 1 0
13 12 1 0
14 13 2 0
14 10 1 0
15 14 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 15 2 0
20 9 1 0
21 20 1 0
22 21 2 0
23 1 1 0
24 1 1 0
25 2 1 0
26 2 1 0
27 4 1 0
28 4 1 0
29 5 1 0
30 5 1 0
31 6 1 0
32 9 1 0
33 9 1 0
34 16 1 0
35 17 1 0
36 18 1 0
M CHG 3 19 2 20 -1 22 -1
M END
> <ligand_id> (2231)
O8G_3O8G_A_217
> <dft_energy> (2231)
-866976.1417040671
$$$$
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
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-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
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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
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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
> <ligand_id> (2232)
OA2_2W6N_A_1446
> <dft_energy> (2232)
-634771.4720915428
$$$$
RDKit 3D
37 38 0 0 0 0 0 0 0 0999 V2000
3.8440 -1.1799 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1226 -0.7188 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2381 1.4614 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9561 1.0077 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7516 -0.3204 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1891 -2.0985 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4476 -0.0111 -0.6270 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0760 -0.8514 0.1438 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.6653 -2.2097 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9636 -1.3912 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3191 0.9690 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3917 2.4908 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1273 1.6914 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 0.9746 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8659 -1.0476 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8641 2.1973 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7416 1.5457 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7549 3.0024 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 3.2987 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4830 -1.0147 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 -2.5185 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1508 -0.9247 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5079 -2.7766 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 2 0
9 7 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 12 1 0
16 15 1 0
17 15 1 0
18 17 1 0
19 17 1 0
19 10 1 0
20 19 1 0
21 1 1 0
22 2 1 0
23 3 1 0
24 4 1 0
25 5 1 0
26 9 1 0
10 27 1 6
12 28 1 6
29 13 1 0
30 13 1 0
31 14 1 0
15 32 1 1
33 16 1 0
17 34 1 6
35 18 1 0
19 36 1 1
37 20 1 0
M END
> <ligand_id> (2233)
OAK_3G2N_A_998
> <dft_energy> (2233)
-635303.4620957893
$$$$
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
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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
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-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
> <ligand_id> (2234)
OAN_2CBJ_A_1625
> <dft_energy> (2234)
-799896.5030044762
$$$$
RDKit 3D
44 45 0 0 0 0 0 0 0 0999 V2000
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-5.0120 1.0703 0.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-1.0330 0.2778 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (2235)
OAN_3OZP_A_1
> <dft_energy> (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
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-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
> <ligand_id> (2236)
OAN_4AZ6_A_1614
> <dft_energy> (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
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-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
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-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
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-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
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-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
> <ligand_id> (2237)
OAN_5A6B_D_1627
> <dft_energy> (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
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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
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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
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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
> <ligand_id> (2238)
OAN_5MI5_A_801
> <dft_energy> (2238)
-799893.8734528925
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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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
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-4.9039 0.8737 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (2239)
OBE_1RIV_H_201
> <dft_energy> (2239)
-660635.847728969
$$$$
RDKit 3D
29 31 0 0 0 0 0 0 0 0999 V2000
0.7816 -1.7408 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0336 1.6308 1.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1293 -0.6431 0.7410 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2797 1.4110 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8629 1.6550 -0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1950 0.7921 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0991 -0.1974 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9945 -1.7917 -0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9333 -0.7599 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8665 -0.3437 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9657 0.6425 -1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 1.2117 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9871 0.6322 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9011 1.0853 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5629 -0.5953 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 -3.7230 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 -2.8615 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6326 2.4078 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2315 0.7724 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4637 -0.9284 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1449 -0.5309 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6345 -1.5299 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5136 -0.7880 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9091 0.9709 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 1.9796 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7783 1.6102 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
4 3 1 0
5 4 1 0
5 1 2 0
6 3 1 0
8 6 1 0
10 8 2 0
11 1 1 0
12 10 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 8 1 0
16 7 1 0
16 4 2 0
17 9 1 0
17 7 2 0
18 16 1 0
18 11 2 0
18 9 1 0
19 2 1 0
20 2 1 0
21 6 1 0
22 6 1 0
23 9 1 0
24 10 1 0
25 12 1 0
26 13 1 0
27 14 1 0
28 15 1 0
29 17 1 0
M END
> <ligand_id> (2240)
OBG_3KZZ_A_181
> <dft_energy> (2240)
-510469.3258497202
$$$$
RDKit 3D
17 16 0 0 0 0 0 0 0 0999 V2000
1.3480 -1.9450 0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1621 -0.7953 -0.8071 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2899 -0.7237 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2326 -0.0500 0.1510 S 0 0 0 0 0 6 0 0 0 0 0 0
1.5210 0.5455 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4552 0.4293 0.7747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 1.6118 -0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5946 1.4115 -0.3454 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4520 -0.7579 0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3415 0.0469 1.2779 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3077 -1.9914 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7534 -1.8444 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 -0.9116 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 -1.7133 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 -0.0560 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6243 1.2823 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7799 1.9357 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 5 2 0
8 4 1 0
9 4 2 0
10 4 2 0
11 1 1 0
12 1 1 0
2 13 1 6
14 3 1 0
15 3 1 0
16 6 1 0
17 8 1 0
M END
> <ligand_id> (2241)
OCS_3LYI_A_1500
> <dft_energy> (2241)
-594905.0123956093
$$$$
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
> <ligand_id> (2242)
ODR_3SVG_A_169
> <dft_energy> (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
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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
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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
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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
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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
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-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
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-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
> <ligand_id> (2243)
OE4_6PEB_C_601
> <dft_energy> (2243)
-861116.1287993564
$$$$
RDKit 3D
46 47 0 0 0 0 0 0 0 0999 V2000
-1.5418 0.6018 0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8060 -0.9193 0.4165 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.6577 1.0065 -0.6234 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.1453 0.9020 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8485 1.3748 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2125 -3.5437 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2497 -0.1505 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6836 1.9200 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4481 2.0889 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6092 -0.7427 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9174 -1.5839 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5491 -0.5349 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8528 1.3684 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5431 2.2049 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 0.2400 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
8 7 1 0
9 7 1 0
9 2 1 0
10 3 1 0
11 4 1 0
12 5 1 0
12 1 1 0
13 6 1 0
14 7 2 0
16 15 1 0
17 16 1 0
18 16 2 0
19 15 1 0
20 19 2 0
21 20 1 0
22 21 2 0
23 22 1 0
24 19 1 0
24 23 2 0
25 17 1 0
25 1 1 0
1 26 1 1
2 27 1 1
3 28 1 6
4 29 1 6
5 30 1 6
31 6 1 0
32 6 1 0
33 8 1 0
34 8 1 0
35 8 1 0
36 9 1 0
37 10 1 0
38 11 1 0
39 13 1 0
40 15 1 0
41 20 1 0
42 21 1 0
43 22 1 0
44 23 1 0
45 24 1 0
46 25 1 0
M END
> <ligand_id> (2244)
OGN_3SUU_A_2000
> <dft_energy> (2244)
-800639.7638580584
$$$$
RDKit 3D
29 29 0 0 0 0 0 0 0 0999 V2000
3.8741 -0.3643 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7728 3.4395 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7225 0.0496 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 0.4053 1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0045 -2.8405 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0949 -1.9373 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 0.9029 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3723 0.6887 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 -0.4426 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9063 1.2400 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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20 2 1 0
21 3 1 0
22 3 1 0
23 6 1 0
24 9 1 0
25 12 1 0
26 13 1 0
27 14 1 0
28 14 1 0
29 14 1 0
M END
> <ligand_id> (2245)
OKM_6PI6_C_400
> <dft_energy> (2245)
-416272.0303695934
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
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11 8 1 0
12 11 1 0
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15 6 1 0
16 15 1 0
18 17 2 0
19 18 1 0
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21 20 1 0
22 21 2 0
22 17 1 0
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23 2 1 0
24 10 1 0
25 10 1 0
26 10 1 0
27 11 1 0
28 12 1 0
29 12 1 0
30 13 1 0
31 13 1 0
32 14 1 0
33 15 1 0
34 16 1 0
35 16 1 0
36 17 1 0
37 18 1 0
38 19 1 0
39 20 1 0
40 21 1 0
M END
> <ligand_id> (2246)
OLO_1W0X_C_1299
> <dft_energy> (2246)
-619280.8523722884
$$$$
RDKit 3D
22 24 0 0 0 0 0 0 0 0999 V2000
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17 6 1 0
18 6 1 0
19 10 1 0
20 13 1 0
21 14 1 0
22 16 1 0
M END
> <ligand_id> (2247)
OLU_2D1R_A_2001
> <dft_energy> (2247)
-904619.5804198465
$$$$
RDKit 3D
57 60 0 0 0 0 0 0 0 0999 V2000
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56 27 1 0
57 30 1 0
M END
> <ligand_id> (2248)
OM1_3ZT1_A_1215
> <dft_energy> (2248)
-959487.197081378
$$$$
RDKit 3D
22 21 0 0 0 0 0 0 0 0999 V2000
2.0923 0.0341 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
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18 6 1 0
19 7 1 0
20 8 1 0
21 8 1 0
22 9 1 0
M END
> <ligand_id> (2249)
ONH_3S5W_A_445
> <dft_energy> (2249)
-334624.662689105
$$$$
RDKit 3D
48 51 0 0 0 0 0 0 0 0999 V2000
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12 11 1 0
15 14 1 0
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44 23 1 0
45 27 1 0
46 27 1 0
47 28 1 0
48 30 1 0
M END
> <ligand_id> (2250)
OOJ_6PL1_A_801
> <dft_energy> (2250)
-1472926.5338244461
$$$$
RDKit 3D
42 43 0 0 0 0 0 0 0 0999 V2000
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4.6449 -0.3371 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0685 -2.5313 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4704 -2.7149 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4143 1.2312 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0115 1.4256 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0550 -2.2530 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8396 -0.9481 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1599 -1.4610 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8122 1.1139 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3030 0.6982 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0554 0.5616 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9379 3.0795 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2045 -0.9147 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2986 -1.9050 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0521 0.6142 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6651 1.6811 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5922 3.0223 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 2 1 0
5 3 1 0
9 7 1 0
10 9 1 0
10 8 1 0
11 5 1 0
11 4 1 0
12 8 1 0
12 7 1 0
12 6 1 1
13 11 1 0
13 6 1 0
16 9 1 0
17 10 1 0
19 18 2 0
19 15 2 0
19 14 1 0
19 12 1 0
20 1 1 0
21 1 1 0
22 2 1 0
23 2 1 0
24 3 1 0
25 3 1 0
26 4 1 0
27 4 1 0
28 5 1 0
29 5 1 0
30 6 1 0
31 6 1 0
32 7 1 0
33 7 1 0
34 8 1 0
35 8 1 0
9 36 1 1
10 37 1 1
38 11 1 0
39 14 1 0
40 13 1 0
41 16 1 0
42 17 1 0
M END
> <ligand_id> (2251)
OPX_4XHX_A_702
> <dft_energy> (2251)
-816316.3334498304
$$$$
RDKit 3D
42 43 0 0 0 0 0 0 0 0999 V2000
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3.4136 -1.2316 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0541 2.2535 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2050 0.9134 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2978 1.9047 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0524 -0.6147 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6639 -1.6818 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5908 -3.0227 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 2 1 0
5 3 1 0
9 7 1 0
10 9 1 0
10 8 1 0
11 5 1 0
11 4 1 0
12 8 1 0
12 7 1 0
12 6 1 6
13 11 1 0
13 6 1 0
16 9 1 0
17 10 1 0
19 18 2 0
19 15 2 0
19 14 1 0
19 12 1 0
20 1 1 0
21 1 1 0
22 2 1 0
23 2 1 0
24 3 1 0
25 3 1 0
26 4 1 0
27 4 1 0
28 5 1 0
29 5 1 0
30 6 1 0
31 6 1 0
32 7 1 0
33 7 1 0
34 8 1 0
35 8 1 0
9 36 1 6
10 37 1 6
38 11 1 0
39 14 1 0
40 13 1 0
41 16 1 0
42 17 1 0
M END
> <ligand_id> (2252)
OPX_4XJA_A_701
> <dft_energy> (2252)
-816316.370144619
$$$$
RDKit 3D
42 43 0 0 0 0 0 0 0 0999 V2000
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4.1458 1.9983 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3413 -0.7067 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1343 0.7039 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7316 -1.0246 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1991 -2.3500 -0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.0521 -0.6151 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6639 -1.6822 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 2 1 0
5 3 1 0
9 7 1 0
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10 8 1 0
11 5 1 0
11 4 1 0
12 8 1 0
12 7 1 0
12 6 1 1
13 11 1 0
13 6 1 0
16 9 1 0
17 10 1 0
19 18 2 0
19 15 2 0
19 14 1 0
19 12 1 0
20 1 1 0
21 1 1 0
22 2 1 0
23 2 1 0
24 3 1 0
25 3 1 0
26 4 1 0
27 4 1 0
28 5 1 0
29 5 1 0
30 6 1 0
31 6 1 0
32 7 1 0
33 7 1 0
34 8 1 0
35 8 1 0
9 36 1 1
10 37 1 1
38 11 1 0
39 14 1 0
40 13 1 0
41 16 1 0
42 17 1 0
M END
> <ligand_id> (2253)
OPX_4XJW_A_701
> <dft_energy> (2253)
-816316.6766695946
$$$$
RDKit 3D
47 49 0 0 0 0 0 0 0 0999 V2000
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1.7579 1.4794 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7319 1.0051 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6273 -2.9891 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1371 2.1224 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4255 2.5762 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7258 2.9075 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
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5 4 1 0
6 5 1 0
7 5 2 0
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9 8 1 0
9 4 2 0
10 9 1 0
11 2 1 0
12 11 1 0
13 12 1 0
14 12 1 0
15 14 2 0
16 15 1 0
17 14 1 0
18 17 2 0
19 18 1 0
19 16 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 21 1 0
24 23 1 0
25 24 2 0
25 20 1 0
26 25 1 0
27 6 1 0
28 6 1 0
29 6 1 0
30 10 1 0
31 10 1 0
32 10 1 0
33 11 1 0
12 34 1 1
35 13 1 0
36 13 1 0
37 13 1 0
38 15 1 0
39 16 1 0
40 17 1 0
41 18 1 0
42 22 1 0
43 22 1 0
44 22 1 0
45 26 1 0
46 26 1 0
47 26 1 0
M END
> <ligand_id> (2254)
ORC_3ZRB_B_1000
> <dft_energy> (2254)
-980607.1617507538
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
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2.1174 2.5894 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3655 1.5183 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0423 -2.5526 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 -2.6993 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5469 -0.6490 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 7 1 0
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11 10 1 0
12 11 2 0
13 12 1 0
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15 14 1 0
16 15 2 0
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19 11 1 0
20 1 1 0
21 2 1 0
22 6 1 0
23 6 1 0
24 7 1 0
25 8 1 0
26 12 1 0
27 13 1 0
28 17 1 0
29 17 1 0
30 18 1 0
31 19 1 0
M END
> <ligand_id> (2255)
OUL_6EK3_A_901
> <dft_energy> (2255)
-550040.8575064953
$$$$
RDKit 3D
47 48 0 0 0 0 0 0 0 0999 V2000
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1.0741 -0.9037 -0.9134 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.1649 0.1993 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4206 2.5360 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 3.5827 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7931 0.7779 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
6 1 1 0
5 7 1 6
8 5 1 0
9 4 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 2 0
9 14 1 1
15 10 1 0
15 9 1 0
16 13 1 0
17 13 1 0
18 3 1 0
19 18 1 0
20 2 2 0
4 21 1 1
22 1 1 0
23 1 1 0
3 24 1 6
25 6 1 0
26 6 1 0
27 7 1 0
28 8 1 0
29 8 1 0
30 8 1 0
10 31 1 6
32 11 1 0
33 11 1 0
34 12 1 0
35 14 1 0
36 14 1 0
37 14 1 0
38 16 1 0
39 16 1 0
40 16 1 0
41 17 1 0
42 17 1 0
43 17 1 0
44 19 1 0
45 19 1 0
46 19 1 0
47 21 1 0
M END
> <ligand_id> (2256)
OVA_5YKP_A_405
> <dft_energy> (2256)
-628828.3970138154
$$$$
RDKit 3D
44 45 0 0 0 0 0 0 0 0999 V2000
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6.2722 0.8998 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0820 3.0269 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7169 2.0626 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 1 0
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11 4 2 0
12 11 1 0
13 12 2 0
13 2 1 0
14 13 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 15 1 0
21 20 1 0
22 1 1 0
23 3 1 0
24 5 1 0
25 5 1 0
26 6 1 0
27 6 1 0
28 7 1 0
29 7 1 0
30 8 1 0
31 8 1 0
32 9 1 0
33 9 1 0
34 10 1 0
35 10 1 0
36 10 1 0
37 11 1 0
38 12 1 0
39 16 1 0
40 17 1 0
41 18 1 0
42 19 1 0
43 21 1 0
44 21 1 0
M END
> <ligand_id> (2257)
P1F_4BNI_C_1257
> <dft_energy> (2257)
-568275.3981106005
$$$$
RDKit 3D
54 58 0 0 0 0 0 0 0 0999 V2000
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3.1218 2.1934 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2168 2.6529 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
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17 16 1 0
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18 4 1 0
18 1 1 0
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33 5 1 0
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42 15 1 0
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44 15 1 0
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48 22 1 0
49 23 1 0
50 26 1 0
51 26 1 0
52 26 1 0
53 28 1 0
54 31 1 0
M END
> <ligand_id> (2258)
P37_3GFE_A_361
> <dft_energy> (2258)
-973986.8718493356
$$$$
RDKit 3D
48 51 0 0 0 0 0 0 0 0999 V2000
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9 6 1 0
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11 10 2 0
12 11 1 0
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14 13 1 0
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15 10 1 0
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17 3 1 0
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19 18 1 0
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27 25 1 0
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29 2 1 0
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36 15 1 0
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38 20 1 0
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40 26 1 0
41 26 1 0
42 26 1 0
43 27 1 0
44 27 1 0
45 27 1 0
46 28 1 0
47 28 1 0
48 28 1 0
M END
> <ligand_id> (2259)
P3Y_2Z60_A_1
> <dft_energy> (2259)
-766000.3948775792
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
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29 12 1 0
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31 15 1 0
32 17 1 0
33 18 1 0
34 19 1 0
35 20 1 0
36 22 1 0
37 22 1 0
38 22 1 0
M END
> <ligand_id> (2260)
P4A_6ELN_A_301
> <dft_energy> (2260)
-623304.1458868213
$$$$
RDKit 3D
29 28 0 0 0 0 0 0 0 0999 V2000
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26 10 1 0
27 11 1 0
28 11 1 0
29 11 1 0
M END
> <ligand_id> (2261)
P4G_3BMX_A_649
> <dft_energy> (2261)
-339902.46232464706
$$$$
RDKit 3D
29 28 0 0 0 0 0 0 0 0999 V2000
1.7383 -1.6869 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1262 -1.4909 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1943 -0.9255 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1953 -0.9257 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
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24 8 1 0
25 10 1 0
26 10 1 0
27 11 1 0
28 11 1 0
29 11 1 0
M END
> <ligand_id> (2262)
P4G_4PBT_A_401
> <dft_energy> (2262)
-339896.2271031217
$$$$
RDKit 3D
29 28 0 0 0 0 0 0 0 0999 V2000
1.7405 -1.6826 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 -1.4944 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5153 -0.3873 -0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 0.8850 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0301 1.5544 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 2.3210 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.6614 -1.6239 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0830 -2.6573 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
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23 8 1 0
24 8 1 0
25 10 1 0
26 10 1 0
27 11 1 0
28 11 1 0
29 11 1 0
M END
> <ligand_id> (2263)
P4G_4PQN_A_702
> <dft_energy> (2263)
-339900.99058609735
$$$$
RDKit 3D
29 28 0 0 0 0 0 0 0 0999 V2000
-1.2794 -2.8195 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2592 -1.7249 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0349 -0.6401 -0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1099 1.2506 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4063 1.4083 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5521 0.1562 -0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7071 -3.6768 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9616 1.4092 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3838 0.5359 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4377 -0.2238 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4034 -1.5588 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4427 -2.3081 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 -1.8875 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
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23 8 1 0
24 8 1 0
25 10 1 0
26 10 1 0
27 11 1 0
28 11 1 0
29 11 1 0
M END
> <ligand_id> (2264)
P4G_4UE8_B_1084
> <dft_energy> (2264)
-339906.3212194516
$$$$
RDKit 3D
29 28 0 0 0 0 0 0 0 0999 V2000
2.9338 1.5704 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4476 2.2958 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 1.5498 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9640 1.8726 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6783 3.6787 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 7 1 0
23 8 1 0
24 8 1 0
25 10 1 0
26 10 1 0
27 11 1 0
28 11 1 0
29 11 1 0
M END
> <ligand_id> (2265)
P4G_5G3O_C_1311
> <dft_energy> (2265)
-339904.2022449705
$$$$
RDKit 3D
29 28 0 0 0 0 0 0 0 0999 V2000
1.7343 -1.6884 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0722 -2.6657 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
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25 10 1 0
26 10 1 0
27 11 1 0
28 11 1 0
29 11 1 0
M END
> <ligand_id> (2266)
P4G_5OEX_A_605
> <dft_energy> (2266)
-339903.9332296194
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
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10 8 1 0
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13 4 1 0
14 5 1 0
15 10 2 0
16 14 1 0
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17 2 1 0
18 1 1 0
19 8 1 0
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21 10 1 0
22 11 1 0
23 12 1 0
24 12 1 0
25 13 1 0
26 13 1 0
27 14 1 0
28 14 1 0
M END
> <ligand_id> (2267)
P4L_3MHK_A_2
> <dft_energy> (2267)
-691620.1929956439
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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12 4 1 0
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14 13 1 0
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17 10 1 0
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27 11 1 0
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37 22 1 0
38 23 1 0
39 23 1 0
40 23 1 0
41 24 1 0
42 24 1 0
43 24 1 0
M END
> <ligand_id> (2268)
P54_3O2F_A_1
> <dft_energy> (2268)
-859690.0389082042
$$$$
RDKit 3D
39 42 0 0 0 0 0 0 0 0999 V2000
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6.0832 -0.1047 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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7 2 1 0
8 7 1 0
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10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
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15 10 1 0
16 15 1 0
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18 16 1 0
18 8 1 0
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20 19 2 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 2 0
24 19 1 0
25 3 1 0
26 4 1 0
27 5 1 0
28 6 1 0
8 29 1 6
30 9 1 0
31 11 1 0
32 12 1 0
33 13 1 0
34 14 1 0
35 20 1 0
36 21 1 0
37 22 1 0
38 23 1 0
39 24 1 0
M END
> <ligand_id> (2269)
P59_5X72_A_201
> <dft_energy> (2269)
-662958.1003028434
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
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1.6085 -0.7315 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2256 0.9627 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 -1.9734 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 1.7424 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 2 1 0
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13 12 1 0
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15 4 1 0
16 4 1 0
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18 5 1 0
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20 6 1 0
21 7 1 0
22 7 1 0
23 8 1 0
24 9 1 0
25 9 1 0
26 11 1 0
27 12 1 0
28 14 1 0
M END
> <ligand_id> (2270)
P93_5J1U_A_301
> <dft_energy> (2270)
-407806.2316181975
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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9 8 1 0
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11 10 2 0
12 10 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 11 1 0
16 15 1 0
17 14 1 0
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19 17 1 0
20 19 2 0
21 19 1 0
21 16 1 0
22 21 1 0
23 5 1 0
24 5 1 0
25 6 1 0
26 6 1 0
27 8 1 0
28 8 1 0
29 9 1 0
30 9 1 0
31 11 1 0
32 12 1 0
33 13 1 0
34 16 1 0
35 16 1 0
36 18 1 0
37 18 1 0
38 18 1 0
39 22 1 0
40 22 1 0
41 22 1 0
M END
> <ligand_id> (2271)
P9L_4A9L_A_1171
> <dft_energy> (2271)
-884184.4974864163
$$$$
RDKit 3D
45 47 0 0 0 0 0 0 0 0999 V2000
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0.3702 2.0109 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 10 2 0
12 11 1 0
13 11 1 0
14 13 2 0
15 10 1 0
16 15 2 0
16 14 1 0
17 16 1 0
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19 18 1 0
20 17 2 0
21 20 1 0
22 20 1 0
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24 4 1 0
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28 7 1 0
29 7 1 0
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32 9 1 0
33 9 1 0
34 12 1 0
35 12 1 0
36 12 1 0
37 13 1 0
38 14 1 0
39 15 1 0
40 19 1 0
41 19 1 0
42 19 1 0
43 21 1 0
44 21 1 0
45 21 1 0
M END
> <ligand_id> (2272)
P9M_4A9M_B_1187
> <dft_energy> (2272)
-875462.7359404535
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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13 8 1 0
14 13 1 0
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17 16 1 0
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22 21 1 0
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28 5 1 0
29 6 1 0
30 6 1 0
31 6 1 0
7 32 1 6
9 33 1 1
34 10 1 0
11 35 1 1
36 12 1 0
13 37 1 6
38 15 1 0
39 19 1 0
40 19 1 0
41 21 1 0
M END
> <ligand_id> (2273)
PA7_2GQP_A_601
> <dft_energy> (2273)
-713134.3068797399
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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8 3 1 0
9 8 2 0
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11 2 1 0
12 2 1 0
3 13 1 6
14 4 1 0
15 4 1 0
16 5 1 0
17 5 1 0
18 6 1 0
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 7 1 0
M CHG 2 1 1 10 -1
M END
> <ligand_id> (2274)
PBE_1SW1_A_301
> <dft_energy> (2274)
-301246.9106373331
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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37 20 1 0
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39 22 1 0
40 22 1 0
41 22 1 0
M END
> <ligand_id> (2275)
PD6_3HDZ_A_400
> <dft_energy> (2275)
-588313.8429669072
$$$$
RDKit 3D
52 55 0 0 0 0 0 0 0 0999 V2000
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51 24 1 0
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M END
> <ligand_id> (2276)
PDN_2AAX_B_503
> <dft_energy> (2276)
-748516.0645826707
$$$$
RDKit 3D
52 55 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (2277)
PDN_3EAU_A_601
> <dft_energy> (2277)
-748515.1913966686
$$$$
RDKit 3D
44 47 0 0 0 0 0 0 0 0999 V2000
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41 23 1 0
42 26 1 0
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44 26 1 0
M END
> <ligand_id> (2278)
PF4_3HQW_A_999
> <dft_energy> (2278)
-922450.4450306974
$$$$
RDKit 3D
50 54 0 0 0 0 0 0 0 0999 V2000
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2.5335 1.3611 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
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31 1 1 0
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40 11 1 0
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42 13 1 0
43 15 1 0
44 19 1 0
45 20 1 0
46 24 1 0
47 26 1 0
48 26 1 0
49 29 1 0
50 30 1 0
M END
> <ligand_id> (2279)
PF6_3HQY_A_999
> <dft_energy> (2279)
-790543.0377477033
$$$$
RDKit 3D
47 51 0 0 0 0 0 0 0 0999 V2000
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1.3213 4.7062 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3009 3.1964 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 4 1 0
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11 8 1 0
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12 4 1 0
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15 14 2 0
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17 7 1 0
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20 19 1 0
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21 2 2 0
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25 24 2 0
26 25 1 0
27 26 2 0
28 27 1 0
29 28 2 0
29 24 1 0
30 1 1 0
31 2 1 0
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33 5 1 0
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35 7 1 0
36 8 1 0
37 9 1 0
38 10 1 0
39 13 1 0
40 15 1 0
41 16 1 0
42 18 1 0
43 22 1 0
44 25 1 0
45 26 1 0
46 28 1 0
47 29 1 0
M END
> <ligand_id> (2280)
PF8_3HQZ_A_999
> <dft_energy> (2280)
-765854.9006288833
$$$$
RDKit 3D
50 54 0 0 0 0 0 0 0 0999 V2000
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42 15 1 0
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44 22 1 0
45 24 1 0
46 24 1 0
47 26 1 0
48 27 1 0
49 28 1 0
50 29 1 0
M END
> <ligand_id> (2281)
PF9_3HR1_A_999
> <dft_energy> (2281)
-790537.5838344933
$$$$
RDKit 3D
52 55 0 0 0 0 0 0 0 0999 V2000
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46 23 1 0
47 26 1 0
48 29 1 0
49 29 1 0
50 30 1 0
51 30 1 0
52 30 1 0
M END
> <ligand_id> (2282)
PFE_1KZ8_A_738
> <dft_energy> (2282)
-1063898.574932533
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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18 6 1 0
19 6 1 0
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22 10 1 0
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M END
> <ligand_id> (2283)
PFF_3F3C_A_601
> <dft_energy> (2283)
-410700.8052980774
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
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28 3 1 0
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32 11 1 0
33 11 1 0
34 12 1 0
35 12 1 0
36 15 1 0
37 18 1 0
38 21 1 0
39 21 1 0
40 21 1 0
41 23 1 0
42 25 1 0
M END
> <ligand_id> (2284)
PFK_3QPN_A_999
> <dft_energy> (2284)
-682614.9437283834
$$$$
RDKit 3D
53 57 0 0 0 0 0 0 0 0999 V2000
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1.9146 -3.6459 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 1 0
6 3 2 0
7 1 1 0
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10 4 2 0
11 9 1 0
14 10 1 0
14 8 1 0
15 5 1 0
16 15 2 0
17 16 1 0
17 2 2 0
18 5 2 0
18 2 1 0
19 10 1 0
19 6 1 0
20 19 1 0
21 20 1 0
22 21 1 0
22 1 1 0
23 20 1 0
23 7 1 0
24 13 1 0
24 1 1 0
25 13 1 0
25 12 2 0
26 12 1 0
27 26 1 0
27 13 2 0
28 11 2 0
29 28 1 0
29 14 2 0
30 28 1 0
31 17 1 0
32 2 1 0
33 6 1 0
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35 7 1 0
36 8 1 0
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39 15 1 0
40 16 1 0
41 18 1 0
42 20 1 0
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44 21 1 0
45 22 1 0
46 22 1 0
47 23 1 0
48 23 1 0
49 24 1 0
50 24 1 0
51 25 1 0
52 30 1 0
53 30 1 0
M END
> <ligand_id> (2285)
PFO_4TN6_A_401
> <dft_energy> (2285)
-885337.1718414179
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
-2.5887 2.7737 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8244 1.1950 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
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8 3 1 0
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11 10 1 0
12 11 2 0
13 1 2 0
14 13 1 0
15 14 1 0
15 2 1 0
16 14 2 0
18 17 1 0
18 16 1 0
19 18 2 0
19 1 1 0
20 12 1 0
21 16 1 0
21 2 2 0
22 21 1 0
22 20 2 0
22 9 1 0
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24 17 1 0
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26 1 1 0
27 4 1 0
28 5 1 0
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31 8 1 0
32 9 1 0
33 10 1 0
34 11 1 0
35 12 1 0
36 17 1 0
37 20 1 0
38 23 1 0
39 23 1 0
40 24 1 0
41 24 1 0
42 25 1 0
M END
> <ligand_id> (2286)
PFQ_2BRB_A_1277
> <dft_energy> (2286)
-682635.58198387
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
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10 9 2 0
11 10 1 0
12 11 2 0
13 1 2 0
14 13 1 0
15 14 1 0
15 2 1 0
16 14 2 0
18 17 1 0
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19 18 2 0
19 1 1 0
20 12 1 0
21 16 1 0
21 2 2 0
22 21 1 0
22 20 2 0
22 9 1 0
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24 17 1 0
25 23 1 0
26 1 1 0
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31 8 1 0
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33 10 1 0
34 11 1 0
35 12 1 0
36 17 1 0
37 20 1 0
38 23 1 0
39 23 1 0
40 24 1 0
41 24 1 0
42 25 1 0
M END
> <ligand_id> (2287)
PFQ_3K5U_A_1001
> <dft_energy> (2287)
-682633.0958924729
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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17 16 1 0
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26 12 1 0
27 13 1 0
28 14 1 0
29 15 1 0
30 16 1 0
31 17 1 0
32 19 1 0
M END
> <ligand_id> (2288)
PFT_3K99_C_901
> <dft_energy> (2288)
-539951.0862432724
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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1.6139 0.3694 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4123 2.4026 -0.3352 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0729 0.4483 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6402 0.8952 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0028 -1.5569 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5485 0.5575 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7587 2.5480 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1795 -2.4857 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
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17 16 1 0
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25 11 1 0
26 12 1 0
27 13 1 0
28 14 1 0
29 15 1 0
30 16 1 0
31 17 1 0
32 19 1 0
M END
> <ligand_id> (2289)
PFT_4MP7_A_501
> <dft_energy> (2289)
-539950.0846235183
$$$$
RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
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-4.3936 0.2976 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8166 1.8977 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0701 -1.4939 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8062 0.1491 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
6 5 2 0
7 6 1 0
8 6 1 0
9 8 1 0
10 9 2 0
11 9 1 0
11 1 1 0
12 11 2 0
12 5 1 0
12 4 1 0
13 2 1 0
14 13 2 0
15 1 1 0
2 16 1 1
17 3 1 0
18 3 1 0
19 4 1 0
20 7 1 0
21 7 1 0
22 8 1 0
23 13 1 0
M END
> <ligand_id> (2290)
PH2_1NBU_B_320
> <dft_energy> (2290)
-437300.45093663177
$$$$
RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
-1.2120 -0.8703 0.8452 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 0.0092 0.5451 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9147 1.4404 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6940 1.8093 0.2868 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5399 1.3601 -0.1527 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4919 0.4919 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7542 0.9294 -0.5865 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3036 -0.8455 -0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0728 -1.4188 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9640 -2.6322 0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0481 -0.4464 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3169 0.8918 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6606 -0.0806 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -0.4388 -1.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -1.8565 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 -0.3050 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8022 1.4506 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7017 2.1441 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4141 2.7762 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3923 0.2961 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 1.8966 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0691 -1.4948 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 0.1502 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
6 5 2 0
7 6 1 0
8 6 1 0
9 8 1 0
10 9 2 0
11 9 1 0
11 1 1 0
12 11 2 0
12 5 1 0
12 4 1 0
13 2 1 0
14 13 2 0
15 1 1 0
2 16 1 1
17 3 1 0
18 3 1 0
19 4 1 0
20 7 1 0
21 7 1 0
22 8 1 0
23 13 1 0
M END
> <ligand_id> (2291)
PH2_3ILO_A_181
> <dft_energy> (2291)
-437297.3069371245
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
2.1592 0.0891 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 -0.3192 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7092 1.0119 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 -1.3263 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6118 -1.0078 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0575 1.3184 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 0.3173 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0387 -0.7050 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 -0.6415 -0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1663 1.2973 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0334 1.7913 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9585 -2.3632 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 -1.7989 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3622 2.3544 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0641 0.5658 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 -1.7039 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1722 -0.1139 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3515 -1.6069 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
4 2 1 0
5 4 2 0
6 3 1 0
7 6 2 0
7 5 1 0
8 2 1 0
8 1 1 0
9 1 1 0
10 1 2 0
11 3 1 0
12 4 1 0
13 5 1 0
14 6 1 0
15 7 1 0
16 8 1 0
17 9 1 0
18 9 1 0
M END
> <ligand_id> (2292)
PHU_3SJQ_D_1
> <dft_energy> (2292)
-286546.0286427447
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
2.1594 0.0891 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 -0.3191 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7092 1.0119 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2675 -1.3262 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6117 -1.0079 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0576 1.3184 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 0.3171 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0387 -0.7049 -0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3224 -0.6416 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1663 1.2973 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 1.7915 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 -2.3632 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 -1.7989 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3623 2.3544 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0641 0.5656 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1859 -1.7038 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1723 -0.1143 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3511 -1.6069 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
4 2 1 0
5 4 2 0
6 3 1 0
7 6 2 0
7 5 1 0
8 2 1 0
8 1 1 0
9 1 1 0
10 1 2 0
11 3 1 0
12 4 1 0
13 5 1 0
14 6 1 0
15 7 1 0
16 8 1 0
17 9 1 0
18 9 1 0
M END
> <ligand_id> (2293)
PHU_3TZS_C_186
> <dft_energy> (2293)
-286546.0008316379
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
2.1593 -0.0891 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 0.3192 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 1.3263 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7092 -1.0119 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0576 -1.3184 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6117 1.0078 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 -0.3172 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0387 0.7048 -0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 0.6417 0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1663 -1.2972 0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 2.3631 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 -1.7913 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3623 -2.3543 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 1.7989 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0641 -0.5656 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1861 1.7038 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1721 0.1135 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 1.6057 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
4 2 1 0
5 4 2 0
6 3 1 0
7 6 2 0
7 5 1 0
8 2 1 0
8 1 1 0
9 1 1 0
10 1 2 0
11 3 1 0
12 4 1 0
13 5 1 0
14 6 1 0
15 7 1 0
16 8 1 0
17 9 1 0
18 9 1 0
M END
> <ligand_id> (2294)
PHU_4G27_R_1006
> <dft_energy> (2294)
-286545.97341064503
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
-2.1593 0.0891 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 -0.3192 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 1.0119 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 -1.3263 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6118 -1.0078 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0575 1.3184 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0136 0.3172 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 -0.7049 -0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3225 -0.6416 0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1664 1.2973 0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0334 1.7914 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9584 -2.3632 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3473 -1.7988 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3622 2.3544 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 0.5656 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1859 -1.7038 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1722 -0.1137 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3513 -1.6068 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
4 2 1 0
5 4 2 0
6 3 1 0
7 6 2 0
7 5 1 0
8 2 1 0
8 1 1 0
9 1 1 0
10 1 2 0
11 3 1 0
12 4 1 0
13 5 1 0
14 6 1 0
15 7 1 0
16 8 1 0
17 9 1 0
18 9 1 0
M END
> <ligand_id> (2295)
PHU_4I6Q_A_1201
> <dft_energy> (2295)
-286545.672504286
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
2.1594 0.0891 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 -0.3191 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 -1.3263 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7093 1.0119 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0576 1.3184 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6117 -1.0079 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 0.3172 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0386 -0.7048 -0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3224 -0.6416 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1664 1.2973 0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 -2.3631 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0334 1.7913 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3624 2.3544 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 -1.7989 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0641 0.5655 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1856 -1.7038 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1722 -0.1140 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 -1.6069 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
4 2 1 0
5 4 2 0
6 3 1 0
7 6 2 0
7 5 1 0
8 2 1 0
8 1 1 0
9 1 1 0
10 1 2 0
11 3 1 0
12 4 1 0
13 5 1 0
14 6 1 0
15 7 1 0
16 8 1 0
17 9 1 0
18 9 1 0
M END
> <ligand_id> (2296)
PHU_5LWM_A_1202
> <dft_energy> (2296)
-286545.7058985147
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
-4.1574 1.2214 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7756 -0.0200 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9963 -1.1719 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6144 -1.0843 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9824 0.1617 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7721 1.3104 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 0.3202 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3753 -0.6600 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8154 -0.5027 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4496 0.7446 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 0.8400 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6200 -0.3153 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 -1.5548 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6213 -1.6434 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9724 -0.2208 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6430 -2.3699 -0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8752 2.3765 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4911 2.0440 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8514 -0.1145 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0313 -1.9935 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3215 2.2901 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2150 1.3515 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0489 -1.6912 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8653 1.6536 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6162 -2.4385 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1572 -2.6184 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2040 0.7184 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 -3.0868 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8181 2.1720 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8508 2.7630 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 5 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 12 1 0
16 3 1 0
17 1 1 0
18 11 1 0
19 2 1 0
20 4 1 0
21 6 1 0
22 7 1 0
23 8 1 0
24 10 1 0
25 13 1 0
26 14 1 0
27 15 1 0
28 16 1 0
29 17 1 0
30 18 1 0
M END
> <ligand_id> (2297)
PIT_5U97_C_602
> <dft_energy> (2297)
-528483.4847665799
$$$$
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
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0.6990 -2.9444 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-4.6419 -0.8322 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
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-3.0394 0.4807 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (2298)
PJC_3PJC_A_800
> <dft_energy> (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
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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
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4.0297 -0.8107 1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
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-1.0314 3.7731 0.7238 N 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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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
> <ligand_id> (2299)
PL2_2NVA_E_2005
> <dft_energy> (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
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-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
> <ligand_id> (2300)
PLO_4J6B_B_503
> <dft_energy> (2300)
-609091.046594546
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
-2.7032 -1.1979 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 -1.2010 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3292 0.0016 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 1.1995 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4504 1.1993 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8222 -0.0016 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5590 -0.0032 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 -1.2295 0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4568 1.2339 0.9172 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5484 0.0004 0.2254 S 0 0 0 0 0 6 0 0 0 0 0 0
3.0387 -0.0020 -0.4923 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1874 -2.1333 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9604 -2.1358 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3038 0.0028 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1834 2.1362 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9563 2.1328 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 0.8957 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8187 -0.9048 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 2 1 0
7 6 1 0
10 9 2 0
10 8 2 0
10 7 1 0
11 10 1 0
12 1 1 0
13 2 1 0
14 3 1 0
15 4 1 0
16 5 1 0
17 7 1 0
18 7 1 0
M END
> <ligand_id> (2301)
PMF_6MA8_A_604
> <dft_energy> (2301)
-577215.3269563449
$$$$
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
> <ligand_id> (2302)
PNA_5GGJ_B_301
> <dft_energy> (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
> <ligand_id> (2303)
PNX_2A3C_A_1434
> <dft_energy> (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
> <ligand_id> (2304)
PNX_3ARU_A_606
> <dft_energy> (2304)
-597148.0280638923
$$$$
RDKit 3D
40 39 0 0 0 0 0 0 0 0999 V2000
-1.6772 -0.5389 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9442 -2.5121 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6757 1.5625 1.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1090 -0.7065 -1.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.7604 -0.3367 1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 2.0207 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3260 2.6560 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4970 0.7908 0.6526 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.4512 1.6174 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0101 -1.3750 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3169 -1.7612 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2965 -0.2214 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5231 -1.4186 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8246 -0.3349 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 -0.2033 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4336 1.2098 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7246 2.7788 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6410 3.4338 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3004 3.1024 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 0.8114 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3302 2.0642 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6192 -0.6705 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 1.2788 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0
6 2 1 0
6 1 1 0
8 7 1 0
9 6 1 0
10 8 1 0
12 11 1 0
13 10 1 0
14 11 1 0
15 13 1 0
15 12 1 0
15 3 2 0
16 14 1 0
16 4 2 0
17 16 1 0
17 6 1 0
18 17 1 0
19 1 1 0
20 1 1 0
21 2 1 0
22 2 1 0
23 2 1 0
24 5 1 0
25 7 1 0
26 8 1 0
27 8 1 0
28 9 1 0
29 9 1 0
30 9 1 0
31 10 1 0
32 10 1 0
33 11 1 0
34 11 1 0
35 12 1 0
36 12 1 0
37 13 1 0
38 14 1 0
17 39 1 6
40 18 1 0
M END
> <ligand_id> (2305)
PNY_3ND7_B_502
> <dft_energy> (2305)
-779168.3923761932
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
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-1.7695 2.2724 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4690 0.1926 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3224 1.5751 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5144 -0.4337 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 0.8642 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 9 1 0
12 1 1 0
13 2 1 0
14 3 1 0
15 4 1 0
16 5 1 0
17 8 1 0
18 8 1 0
19 11 1 0
20 11 1 0
M END
> <ligand_id> (2306)
PO6_4O08_B_301
> <dft_energy> (2306)
-323686.0299711172
$$$$
RDKit 3D
44 45 0 0 0 0 0 0 0 0999 V2000
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3.5145 0.7736 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6679 1.6635 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3564 2.3391 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8944 -1.6974 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9006 -3.4037 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0780 1.3535 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0309 1.0605 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5096 3.0159 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 2.9087 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6077 1.6045 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 1 0
6 1 1 0
7 3 1 0
8 7 1 0
9 8 2 0
9 4 1 0
10 1 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 14 2 0
17 2 2 0
18 6 2 0
19 5 1 0
20 7 1 0
21 20 1 0
22 21 1 0
23 8 1 0
24 10 1 0
25 10 1 0
26 11 1 0
27 11 1 0
28 12 1 0
29 12 1 0
30 13 1 0
31 13 1 0
32 15 1 0
33 15 1 0
34 15 1 0
35 19 1 0
36 19 1 0
37 19 1 0
38 20 1 0
39 20 1 0
40 21 1 0
41 21 1 0
42 22 1 0
43 22 1 0
44 22 1 0
M END
> <ligand_id> (2307)
POY_3ARX_A_606
> <dft_energy> (2307)
-646520.7467009716
$$$$
RDKit 3D
46 50 0 0 0 0 0 0 0 0999 V2000
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4.5024 1.9947 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1750 1.6331 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9218 2.8846 -0.0837 S 0 0 0 0 0 6 0 0 0 0 0 0
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1.0989 2.8304 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1350 4.1140 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4295 2.8660 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 3 2 0
5 4 1 0
6 3 1 0
7 6 1 0
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11 10 2 0
12 11 1 0
13 4 1 0
14 13 2 0
14 2 1 0
15 14 1 0
16 15 2 0
17 13 1 0
18 17 2 0
18 16 1 0
19 18 1 0
20 19 1 0
21 20 2 0
22 20 1 0
23 22 2 0
24 23 1 0
25 24 2 0
25 21 1 0
26 25 1 0
27 26 2 0
28 26 2 0
29 26 1 0
30 12 2 0
30 9 1 0
31 1 1 0
32 2 1 0
33 5 1 0
34 9 1 0
35 10 1 0
36 11 1 0
37 12 1 0
38 15 1 0
39 19 1 0
40 21 1 0
41 22 1 0
42 23 1 0
43 24 1 0
44 29 1 0
45 29 1 0
46 30 1 0
M END
> <ligand_id> (2308)
PQC_3QGY_A_1
> <dft_energy> (2308)
-1264327.5178989368
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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1.9235 -0.7820 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2434 2.5346 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5118 0.5984 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5889 1.2657 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8987 1.8980 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2676 0.8976 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 1 1 0
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6 2 1 0
7 3 2 0
8 7 1 0
8 5 2 0
9 4 1 0
10 9 1 0
11 3 1 0
12 4 1 0
13 4 1 0
14 5 1 0
15 6 1 0
16 6 1 0
17 7 1 0
18 8 1 0
19 9 1 0
20 9 1 0
21 10 1 0
22 10 1 0
23 10 1 0
M END
> <ligand_id> (2309)
PRY_1OWY_A_406
> <dft_energy> (2309)
-254660.01022054473
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
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2.1862 -0.2592 0.2972 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5787 1.0131 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7347 2.0316 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4510 -2.7669 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5908 1.1853 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 3.0694 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8009 1.8730 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9622 0.7205 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3671 1.3056 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9362 -3.7189 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3341 -2.7339 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7662 -2.6188 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 1 1 0
7 2 1 0
8 7 1 0
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10 8 1 0
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12 11 1 0
13 5 1 0
14 6 1 0
15 7 1 0
16 7 1 0
17 8 1 0
18 9 1 0
19 9 1 0
20 9 1 0
21 10 1 0
22 10 1 0
23 10 1 0
24 12 1 0
25 12 1 0
26 12 1 0
M END
> <ligand_id> (2310)
PRZ_1YP6_A_203
> <dft_energy> (2310)
-336643.94846934394
$$$$
RDKit 3D
26 26 0 0 0 0 0 0 0 0999 V2000
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8 7 1 0
9 8 1 0
10 8 1 0
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12 11 1 0
13 5 1 0
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22 10 1 0
23 10 1 0
24 12 1 0
25 12 1 0
26 12 1 0
M END
> <ligand_id> (2311)
PRZ_2NND_A_300
> <dft_energy> (2311)
-336643.7844254063
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 14 1 23 -1
M END
> <ligand_id> (2312)
PT1_1TX0_A_283
> <dft_energy> (2312)
-687490.3041743336
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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33 19 1 0
34 20 1 0
35 21 1 0
M CHG 2 14 1 23 -1
M END
> <ligand_id> (2313)
PT1_3TR9_C_1001
> <dft_energy> (2313)
-687489.6913139533
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 14 1 23 -1
M END
> <ligand_id> (2314)
PT1_5U10_A_302
> <dft_energy> (2314)
-687489.4177720824
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 14 1 23 -1
M END
> <ligand_id> (2315)
PT1_6PZ2_A_310
> <dft_energy> (2315)
-687489.5113234862
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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38 18 1 0
39 18 1 0
40 19 1 0
41 19 1 0
42 22 1 0
43 23 1 0
44 24 1 0
M END
> <ligand_id> (2316)
PT6_4CV1_G_1260
> <dft_energy> (2316)
-875356.0837480457
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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11 5 1 0
12 11 1 0
13 2 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 3 1 0
17 14 1 0
18 17 1 0
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27 6 1 0
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30 10 1 0
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32 12 1 0
33 12 1 0
34 12 1 0
35 13 1 0
36 15 1 0
37 16 1 0
38 18 1 0
39 18 1 0
40 19 1 0
41 19 1 0
42 22 1 0
43 23 1 0
44 24 1 0
M END
> <ligand_id> (2317)
PT6_4CV2_A_1259
> <dft_energy> (2317)
-875356.1088391353
$$$$
RDKit 3D
40 41 0 0 0 0 0 0 0 0999 V2000
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1.4565 1.7747 -2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7349 3.4892 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 21 1 1
4 22 1 6
23 5 1 0
6 24 1 1
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8 26 1 1
27 9 1 0
10 28 1 6
29 11 1 0
30 12 1 0
31 12 1 0
32 13 1 0
33 13 1 0
34 14 1 0
35 14 1 0
36 16 1 0
37 17 1 0
38 18 1 0
39 19 1 0
40 20 1 0
M END
> <ligand_id> (2318)
PTQ_3OGV_A_1024
> <dft_energy> (2318)
-828633.5111964771
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
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21 13 1 0
21 1 1 0
22 20 1 0
23 1 1 0
24 1 1 0
25 1 1 0
26 2 1 0
27 6 1 0
28 6 1 0
29 10 1 0
30 10 1 0
31 15 1 0
32 16 1 0
33 17 1 0
34 22 1 0
35 22 1 0
36 22 1 0
M END
> <ligand_id> (2319)
PU2_1UYG_A_1224
> <dft_energy> (2319)
-669384.6406517983
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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6.5289 -0.2630 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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10 6 1 0
11 10 2 0
11 9 1 0
12 11 1 0
13 10 1 0
14 13 2 0
14 5 1 0
15 14 1 0
16 15 1 0
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18 17 1 0
19 16 1 0
20 19 2 0
21 20 1 0
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22 21 1 0
23 22 1 0
24 1 1 0
25 1 1 0
26 1 1 0
27 2 1 0
28 2 1 0
29 3 1 0
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32 4 1 0
33 8 1 0
34 12 1 0
35 12 1 0
36 15 1 0
37 15 1 0
38 17 1 0
39 18 1 0
40 19 1 0
41 20 1 0
42 23 1 0
43 23 1 0
44 23 1 0
M END
> <ligand_id> (2320)
PU4_1UY7_A_1224
> <dft_energy> (2320)
-633895.4566342238
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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3 2 1 0
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10 8 2 0
11 6 1 0
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12 10 1 0
13 12 1 0
14 11 1 0
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15 9 1 0
15 5 1 0
17 16 2 0
17 9 1 0
18 17 1 0
19 16 1 0
20 19 2 0
21 20 1 0
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22 21 1 0
23 22 1 0
24 1 1 0
25 1 1 0
26 1 1 0
27 2 1 0
28 2 1 0
29 3 1 0
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32 4 1 0
33 8 1 0
34 9 1 0
35 9 1 0
36 13 1 0
37 13 1 0
38 16 1 0
39 18 1 0
40 19 1 0
41 20 1 0
42 23 1 0
43 23 1 0
44 23 1 0
M END
> <ligand_id> (2321)
PU5_1UY8_A_1224
> <dft_energy> (2321)
-633896.7938563207
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
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8 7 1 0
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10 6 1 0
11 10 2 0
11 9 1 0
12 11 1 0
13 10 1 0
14 13 2 0
14 5 1 0
15 14 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 16 1 0
20 18 1 0
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22 21 1 0
22 18 2 0
23 22 1 0
24 23 1 0
24 20 1 0
25 1 1 0
26 1 1 0
27 1 1 0
28 2 1 0
29 2 1 0
30 3 1 0
31 3 1 0
32 4 1 0
33 4 1 0
34 8 1 0
35 12 1 0
36 12 1 0
37 15 1 0
38 15 1 0
39 17 1 0
40 19 1 0
41 21 1 0
42 24 1 0
43 24 1 0
M END
> <ligand_id> (2322)
PU6_1UY9_A_1224
> <dft_energy> (2322)
-680370.7137435935
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
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-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
> <ligand_id> (2323)
PU7_1UYC_A_1224
> <dft_energy> (2323)
-705807.8304775202
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
2.0717 -0.1071 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 -0.6441 -0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 0.0690 0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8791 0.8140 -1.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 0.7379 0.8724 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2738 2.1132 0.9959 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8862 1.1112 -0.9833 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2366 -1.1653 -0.3241 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1965 -1.2117 -0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 -2.2461 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 0.8722 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 -0.7448 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6663 -1.5136 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7496 0.5907 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3547 0.3097 1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 2.5081 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 0.2734 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0852 1.1315 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5523 -1.3433 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5467 -2.0456 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8886 -2.2780 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3951 -3.2106 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
3 4 1 6
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
10 3 1 0
11 9 1 0
12 1 1 0
13 1 1 0
14 2 1 0
15 4 1 0
5 16 1 1
17 6 1 0
7 18 1 1
19 8 1 0
9 20 1 6
21 11 1 0
22 11 1 0
23 11 1 0
M END
> <ligand_id> (2324)
PUF_4YTT_B_403
> <dft_energy> (2324)
-384272.48113760597
$$$$
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
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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
> <ligand_id> (2325)
PUV_6U2P_B_804
> <dft_energy> (2325)
-1210557.4914126457
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
0.1556 -1.5003 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0706 -1.7705 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 0.8992 -2.3581 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1770 1.2797 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1045 1.8217 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6202 2.2463 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8751 2.7379 0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8381 2.1818 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 1.6322 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9165 1.1535 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 0.2502 0.0046 S 0 0 0 0 0 6 0 0 0 0 0 0
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-1.3786 -1.9867 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 -1.7508 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6834 1.9001 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3121 2.7264 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2410 2.5528 2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0982 -1.9483 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4649 -0.8818 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3369 -0.6544 2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3483 -1.5643 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 6 2 0
9 8 1 0
10 9 2 0
10 4 1 0
11 10 1 0
12 11 1 0
13 12 1 0
13 1 1 0
14 12 1 0
14 2 1 0
15 2 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 1 1 0
19 18 1 0
20 16 1 0
21 11 2 0
22 11 2 0
23 3 1 0
24 5 1 0
25 7 1 0
26 8 1 0
27 9 1 0
28 13 1 0
29 13 1 0
30 14 1 0
31 14 1 0
32 15 1 0
33 17 1 0
34 19 1 0
35 20 1 0
M END
> <ligand_id> (2326)
PV0_4MPN_A_501
> <dft_energy> (2326)
-907617.1381733168
$$$$
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
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-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
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-2.3722 2.3724 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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-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
> <ligand_id> (2327)
PV2_4MPC_A_502
> <dft_energy> (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
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-2.5496 0.3205 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9453 0.3484 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-2.8597 -1.7617 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (2328)
PV4_4BNF_A_1258
> <dft_energy> (2328)
-459450.5849819419
$$$$
RDKit 3D
55 58 0 0 0 0 0 0 0 0999 V2000
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53 25 1 0
54 28 1 0
55 29 1 0
M CHG 2 15 1 32 -1
M END
> <ligand_id> (2329)
PV7_6U2N_B_801
> <dft_energy> (2329)
-1148246.6501011644
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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29 14 1 0
30 16 1 0
31 17 1 0
32 18 1 0
33 19 1 0
34 19 1 0
M END
> <ligand_id> (2330)
PV8_4MPE_A_501
> <dft_energy> (2330)
-860380.241847561
$$$$
RDKit 3D
48 49 0 0 0 0 0 0 0 0999 V2000
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43 18 1 0
44 18 1 0
45 20 1 0
46 20 1 0
47 21 1 0
48 21 1 0
M END
> <ligand_id> (2331)
PX9_4Y0Q_A_201
> <dft_energy> (2331)
-593056.7073571408
$$$$
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 5 1 11 -1
M END
> <ligand_id> (2332)
PXL_1TD2_B_289
> <dft_energy> (2332)
-370891.116769677
$$$$
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 5 1 11 -1
M END
> <ligand_id> (2333)
PXL_3MBH_B_400
> <dft_energy> (2333)
-370891.3362238031
$$$$
RDKit 3D
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M CHG 2 5 1 11 -1
M END
> <ligand_id> (2334)
PXL_6SU9_A_702
> <dft_energy> (2334)
-370887.3802318392
$$$$
RDKit 3D
29 31 0 0 0 0 0 0 0 0999 V2000
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-0.9419 3.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0980 2.1634 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 1 0
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20 1 1 0
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22 4 1 0
23 7 1 0
24 8 1 0
25 9 1 0
26 14 1 0
27 15 1 0
28 16 1 0
29 18 1 0
M END
> <ligand_id> (2335)
PXX_3NMI_A_151
> <dft_energy> (2335)
-489562.8127843323
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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33 17 1 0
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35 18 1 0
36 18 1 0
37 19 1 0
38 19 1 0
39 19 1 0
40 21 1 0
41 22 1 0
M END
> <ligand_id> (2336)
PY9_3EKR_B_901
> <dft_energy> (2336)
-614011.2571025614
$$$$
RDKit 3D
39 39 0 0 0 0 0 0 0 0999 V2000
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18 14 1 0
19 1 1 0
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23 3 1 0
24 4 1 0
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27 9 1 0
28 10 1 0
29 10 1 0
30 11 1 0
31 11 1 0
32 12 1 0
33 12 1 0
34 13 1 0
35 13 1 0
14 36 1 6
37 16 1 0
38 18 1 0
39 18 1 0
M END
> <ligand_id> (2337)
PYL_4Q39_A_904
> <dft_energy> (2337)
-539946.9832266382
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
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25 13 1 0
26 14 1 0
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M END
> <ligand_id> (2338)
PZX_4IE9_A_401
> <dft_energy> (2338)
-464984.91326542577
$$$$
RDKit 3D
37 40 0 0 0 0 0 0 0 0999 V2000
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34 16 1 0
35 17 1 0
36 18 1 0
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M END
> <ligand_id> (2339)
Q0J_6U6A_A_403
> <dft_energy> (2339)
-625773.4368962419
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
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25 5 1 0
26 6 1 0
27 7 1 0
28 8 1 0
29 10 1 0
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M END
> <ligand_id> (2340)
Q0K_4CLX_C_1270
> <dft_energy> (2340)
-500411.8024336171
$$$$
RDKit 3D
50 54 0 0 0 0 0 0 0 0999 V2000
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6.4841 1.1853 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 6 1 0
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19 18 1 0
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21 20 1 0
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25 21 1 0
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40 12 1 0
41 13 1 0
42 14 1 0
43 16 1 0
44 18 1 0
45 19 1 0
46 22 1 0
47 27 1 0
48 28 1 0
49 30 1 0
50 31 1 0
M END
> <ligand_id> (2341)
Q21_4IXH_C_502
> <dft_energy> (2341)
-850276.7208866522
$$$$
RDKit 3D
50 54 0 0 0 0 0 0 0 0999 V2000
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10 6 1 0
11 10 2 0
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13 12 2 0
14 13 1 0
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15 10 1 0
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18 17 2 0
19 18 1 0
20 19 2 0
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34 4 1 0
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43 16 1 0
44 18 1 0
45 19 1 0
46 22 1 0
47 27 1 0
48 28 1 0
49 30 1 0
50 31 1 0
M END
> <ligand_id> (2342)
Q21_4MY8_A_502
> <dft_energy> (2342)
-850276.5057310826
$$$$
RDKit 3D
50 54 0 0 0 0 0 0 0 0999 V2000
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45 19 1 0
46 22 1 0
47 27 1 0
48 28 1 0
49 30 1 0
50 31 1 0
M END
> <ligand_id> (2343)
Q21_5UPY_A_501
> <dft_energy> (2343)
-850277.2043646732
$$$$
RDKit 3D
48 52 0 0 0 0 0 0 0 0999 V2000
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43 21 1 0
44 22 1 0
45 24 1 0
46 26 1 0
47 27 1 0
48 29 1 0
M END
> <ligand_id> (2344)
Q22_3D80_A_188
> <dft_energy> (2344)
-797601.2507175683
$$$$
RDKit 3D
39 42 0 0 0 0 0 0 0 0999 V2000
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33 15 1 0
34 16 1 0
35 19 1 0
36 20 1 0
37 22 1 0
38 22 1 0
39 22 1 0
M END
> <ligand_id> (2345)
Q9G_2XYU_A_1898
> <dft_energy> (2345)
-613451.9694090278
$$$$
RDKit 3D
53 56 0 0 0 0 0 0 0 0999 V2000
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3.5473 -2.0990 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9985 -0.2947 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0420 -1.2746 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0360 -2.5415 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7762 -0.1377 -3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8220 -1.0853 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9535 1.2562 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7315 1.2211 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4058 -3.0072 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2770 -1.6600 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -1.7299 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8761 -0.4119 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9921 -1.9892 3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7363 2.7899 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 4.6361 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3300 3.8486 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6483 -0.0623 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9541 0.3186 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2114 0.0391 -2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0065 0.3980 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1300 -1.3877 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2442 -3.6346 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2267 -4.0834 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0940 -2.2965 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
8 3 1 0
9 2 1 0
10 9 2 0
11 10 1 0
12 11 1 0
13 12 1 0
14 9 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 10 1 0
18 16 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 17 1 0
22 20 1 0
23 22 1 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
28 27 1 0
29 28 2 0
29 24 1 0
30 4 1 0
31 4 1 0
32 5 1 0
33 5 1 0
34 7 1 0
35 7 1 0
36 8 1 0
37 8 1 0
38 12 1 0
39 12 1 0
40 13 1 0
41 13 1 0
42 13 1 0
43 14 1 0
44 18 1 0
45 19 1 0
46 21 1 0
47 23 1 0
48 23 1 0
49 25 1 0
50 26 1 0
51 27 1 0
52 28 1 0
53 29 1 0
M END
> <ligand_id> (2346)
QBY_5G20_A_1424
> <dft_energy> (2346)
-1019817.1824824056
$$$$
RDKit 3D
36 37 0 0 0 0 0 0 0 0999 V2000
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3.2785 1.3953 0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.5084 -0.0664 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4517 1.9013 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8250 2.6894 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2204 1.4500 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5380 -2.4440 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1497 -3.2784 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3068 -1.1405 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4396 -1.1735 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 2.3656 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9173 -2.2164 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 10 2 0
14 9 1 0
15 14 1 0
16 15 1 0
16 8 1 0
17 7 2 0
18 5 2 0
18 2 1 0
19 15 1 0
20 1 1 0
21 1 1 0
22 1 1 0
23 6 1 0
24 6 1 0
9 25 1 1
26 11 1 0
27 12 1 0
28 12 1 0
29 12 1 0
30 14 1 0
31 14 1 0
15 32 1 6
33 16 1 0
34 16 1 0
35 18 1 0
36 19 1 0
M END
> <ligand_id> (2347)
QD0_4BKT_F_302
> <dft_energy> (2347)
-585650.1284173807
$$$$
RDKit 3D
51 53 0 0 0 0 0 0 0 0999 V2000
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0.0309 -3.6874 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8360 -2.8570 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 -2.7943 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5542 -1.2754 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5525 0.0999 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4706 1.0428 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4868 2.3227 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2888 0.5964 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9635 0.3789 -1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0206 1.3477 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9623 1.3478 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6171 0.3040 -2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2722 -0.3774 -2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4843 0.8955 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9994 1.8784 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3079 4.0533 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
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6 5 1 0
7 6 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
13 8 1 0
14 13 1 0
14 5 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 15 1 0
21 18 1 0
22 21 2 0
23 22 1 0
24 23 2 0
25 23 1 0
26 10 1 0
27 1 1 0
28 1 1 0
29 1 1 0
30 2 1 0
31 3 1 0
32 3 1 0
33 3 1 0
34 4 1 0
35 4 1 0
5 36 1 1
37 6 1 0
38 6 1 0
39 7 1 0
40 7 1 0
41 9 1 0
42 11 1 0
43 12 1 0
14 44 1 6
45 16 1 0
46 17 1 0
47 19 1 0
48 20 1 0
49 21 1 0
50 22 1 0
51 26 1 0
M CHG 2 5 1 25 -1
M END
> <ligand_id> (2348)
QHG_5FQR_A_1546
> <dft_energy> (2348)
-711933.0332914018
$$$$
RDKit 3D
43 47 0 0 0 0 0 0 0 0999 V2000
-1.5467 4.1798 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8713 4.8647 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8066 -3.9963 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1354 -4.6968 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.4172 -0.6138 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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8 6 1 0
9 8 2 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 1 0
18 17 2 0
19 18 1 0
19 15 1 0
20 19 2 0
20 12 1 0
21 10 2 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
26 25 1 0
26 21 1 0
27 26 2 0
27 8 1 0
28 1 1 0
29 1 1 0
30 1 1 0
31 3 1 0
32 4 1 0
33 5 1 0
34 11 1 0
35 13 1 0
36 14 1 0
37 16 1 0
38 18 1 0
39 20 1 0
40 22 1 0
41 23 1 0
42 24 1 0
43 25 1 0
M END
> <ligand_id> (2349)
QIG_3GXL_A_999
> <dft_energy> (2349)
-714858.9783961787
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
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2.4472 -2.2699 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 8 1 0
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11 4 1 0
11 3 1 0
12 9 1 0
12 8 1 0
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13 7 1 0
13 6 1 0
14 13 2 0
14 9 1 0
14 5 1 0
15 1 1 0
16 1 1 0
17 1 1 0
18 3 1 0
19 4 1 0
20 5 1 0
21 6 1 0
22 8 1 0
M END
> <ligand_id> (2350)
QIV_5A3X_A_1482
> <dft_energy> (2350)
-631551.8635899089
$$$$
RDKit 3D
58 63 0 0 0 0 0 0 0 0999 V2000
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50 21 1 0
24 51 1 6
52 25 1 0
53 25 1 0
54 27 1 0
55 28 1 0
56 30 1 0
57 31 1 0
58 32 1 0
M END
> <ligand_id> (2351)
QJ9_3QJ9_A_600
> <dft_energy> (2351)
-898023.8780914475
$$$$
RDKit 3D
58 63 0 0 0 0 0 0 0 0999 V2000
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53 27 1 0
54 27 1 0
55 28 1 0
56 28 1 0
57 29 1 0
58 30 1 0
M END
> <ligand_id> (2352)
QK5_3QK5_B_600
> <dft_energy> (2352)
-1111373.7641885376
$$$$
RDKit 3D
62 66 0 0 0 0 0 0 0 0999 V2000
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57 22 1 0
58 26 1 0
59 31 1 0
60 32 1 0
61 33 1 0
62 35 1 0
M END
> <ligand_id> (2353)
QL7_6UYA_A_501
> <dft_energy> (2353)
-1042435.0986133822
$$$$
RDKit 3D
53 57 0 0 0 0 0 0 0 0999 V2000
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48 25 1 0
49 25 1 0
50 29 1 0
51 30 1 0
52 32 1 0
53 33 1 0
M END
> <ligand_id> (2354)
QN7_4ACU_A_1506
> <dft_energy> (2354)
-989075.0948723885
$$$$
RDKit 3D
38 41 0 0 0 0 0 0 0 0999 V2000
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16 8 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 2 0
21 20 1 0
22 20 1 0
23 22 1 0
23 18 2 0
24 1 1 0
25 2 1 0
26 3 1 0
27 4 1 0
28 5 1 0
29 11 1 0
30 12 1 0
31 13 1 0
32 14 1 0
33 17 1 0
34 19 1 0
35 21 1 0
36 21 1 0
37 21 1 0
38 22 1 0
M END
> <ligand_id> (2355)
QPP_2JC6_C_1314
> <dft_energy> (2355)
-608316.0264124618
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
2.7419 1.7199 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3261 -2.9251 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9581 -3.0036 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8986 1.5444 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2150 2.6681 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3068 -0.8559 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3912 -2.3699 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 3 1 0
6 4 1 0
8 1 1 0
9 8 1 0
9 7 2 0
10 9 1 0
10 5 2 0
11 10 1 0
11 6 2 0
12 11 1 0
12 7 1 0
12 2 1 0
13 8 2 0
14 1 1 0
15 1 1 0
16 1 1 0
17 2 1 0
18 2 1 0
19 2 1 0
20 3 1 0
21 4 1 0
22 5 1 0
23 6 1 0
24 7 1 0
M END
> <ligand_id> (2356)
QPR_5MQK_B_1201
> <dft_energy> (2356)
-348997.74809251487
$$$$
RDKit 3D
54 56 0 0 0 0 0 0 0 0999 V2000
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-4.7907 -0.2740 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0935 -0.6478 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7865 -1.4097 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0627 3.7425 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 0.6864 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3830 -2.8870 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7373 -4.2207 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1563 -5.0607 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8812 -0.3161 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0654 0.8015 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0738 -0.1231 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3427 3.1564 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 2 1 0
9 8 2 0
10 8 1 0
11 10 1 0
12 11 2 0
13 11 2 0
14 11 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 1 0
26 24 2 0
26 20 1 0
27 26 1 0
28 27 2 0
28 19 1 0
29 18 1 0
30 29 1 0
31 29 1 0
31 16 1 0
32 31 1 0
33 1 1 0
34 10 1 0
35 1 1 0
2 36 1 1
37 3 1 0
38 3 1 0
39 4 1 0
40 4 1 0
41 7 1 0
42 7 1 0
43 15 1 0
44 15 1 0
16 45 1 1
18 46 1 1
47 22 1 0
48 25 1 0
49 25 1 0
50 28 1 0
29 51 1 6
52 30 1 0
31 53 1 6
54 32 1 0
M END
> <ligand_id> (2357)
QSI_1QTQ_A_998
> <dft_energy> (2357)
-1270132.752823553
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
4.5164 0.5372 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7531 -0.6177 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 -0.5106 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5188 1.9076 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9029 1.7897 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5051 -1.6759 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3787 0.5722 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 3 1 0
8 7 1 0
9 8 2 0
10 9 1 0
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12 11 1 0
13 12 2 0
14 13 1 0
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15 10 1 0
16 9 1 0
16 4 1 0
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18 14 1 0
19 13 1 0
20 8 1 0
21 6 1 0
22 2 1 0
23 1 1 0
24 5 1 0
25 11 1 0
26 12 1 0
27 15 1 0
28 18 1 0
29 19 1 0
30 20 1 0
31 21 1 0
32 22 1 0
M END
> <ligand_id> (2358)
QUE_3NVY_L_1356
> <dft_energy> (2358)
-693381.6586126619
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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1.0506 0.9371 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 0.4175 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2293 0.1417 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6912 0.3809 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 1 0
11 10 1 0
12 11 1 0
12 7 1 0
13 9 1 0
14 13 2 0
15 13 1 0
16 15 1 0
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18 17 1 0
19 18 2 0
20 19 1 0
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22 19 1 0
23 22 2 0
24 22 1 0
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26 2 1 0
27 3 1 0
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7 30 1 1
31 8 1 0
32 8 1 0
33 10 1 0
34 10 1 0
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36 11 1 0
37 15 1 0
38 17 1 0
39 18 1 0
40 20 1 0
41 21 1 0
M CHG 2 22 1 24 -1
M END
> <ligand_id> (2359)
QYD_5ALP_A_1554
> <dft_energy> (2359)
-907936.571003682
$$$$
RDKit 3D
19 19 0 0 0 0 0 0 0 0999 V2000
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9 6 1 0
9 1 2 0
10 9 1 0
10 3 1 0
11 4 1 0
12 4 2 0
13 2 1 0
14 2 1 0
3 15 1 1
16 7 1 0
17 10 1 0
18 10 1 0
19 11 1 0
M END
> <ligand_id> (2360)
R2P_3BFU_C_264
> <dft_energy> (2360)
-617055.3096830518
$$$$
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
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30 29 2 0
30 25 1 0
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37 11 1 0
38 11 1 0
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42 15 1 0
43 17 1 0
44 19 1 0
45 20 1 0
46 21 1 0
47 21 1 0
48 27 1 0
49 28 1 0
50 29 1 0
51 30 1 0
M END
> <ligand_id> (2361)
R30_4YLU_D_401
> <dft_energy> (2361)
-1050663.2027810577
$$$$
RDKit 3D
42 42 0 0 0 0 0 0 0 0999 V2000
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14 5 1 0
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17 16 1 0
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34 18 1 0
35 18 1 0
36 19 1 0
37 19 1 0
38 20 1 0
39 20 1 0
40 17 1 0
41 22 1 0
42 22 1 0
M END
> <ligand_id> (2362)
R40_5IYY_B_501
> <dft_energy> (2362)
-669077.5208741055
$$$$
RDKit 3D
35 36 0 0 0 0 0 0 0 0999 V2000
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19 2 1 0
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23 12 1 0
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26 13 1 0
27 14 1 0
28 14 1 0
29 15 1 0
30 15 1 0
31 16 1 0
32 16 1 0
33 17 1 0
34 17 1 0
35 17 1 0
M END
> <ligand_id> (2363)
R4E_4UVS_A_2166
> <dft_energy> (2363)
-457834.03361423704
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
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22 9 1 0
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24 1 1 0
25 2 1 0
26 12 1 0
27 13 1 0
M END
> <ligand_id> (2364)
R5P_3UW1_A_400
> <dft_energy> (2364)
-716759.798705755
$$$$
RDKit 3D
48 51 0 0 0 0 0 0 0 0999 V2000
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41 16 1 0
42 17 1 0
43 18 1 0
44 19 1 0
45 20 1 0
46 21 1 0
47 22 1 0
48 27 1 0
M END
> <ligand_id> (2365)
R70_6HXF_B_401
> <dft_energy> (2365)
-838832.6169957479
$$$$
RDKit 3D
42 43 0 0 0 0 0 0 0 0999 V2000
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12 8 1 0
13 5 1 0
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16 6 1 0
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19 17 1 0
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21 20 1 0
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25 9 1 0
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29 12 1 0
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33 16 1 0
34 19 1 0
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36 20 1 0
37 21 1 0
38 21 1 0
39 21 1 0
40 22 1 0
41 22 1 0
42 22 1 0
M END
> <ligand_id> (2366)
R91_5WH5_A_501
> <dft_energy> (2366)
-704734.6765410955
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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27 12 1 0
28 15 1 0
16 29 1 6
30 17 1 0
18 31 1 6
32 19 1 0
M END
> <ligand_id> (2367)
RAB_3GLQ_A_602
> <dft_energy> (2367)
-605054.7284720005
$$$$
RDKit 3D
22 21 0 0 0 0 0 0 0 0999 V2000
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7 18 1 1
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M END
> <ligand_id> (2368)
RB0_5IAI_A_501
> <dft_energy> (2368)
-360345.2587912925
$$$$
RDKit 3D
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22 41 1 6
42 23 1 0
24 43 1 1
44 25 1 0
45 26 1 0
46 26 1 0
47 27 1 0
M END
> <ligand_id> (2369)
RBF_3A3B_A_191
> <dft_energy> (2369)
-835315.4580546237
$$$$
RDKit 3D
47 49 0 0 0 0 0 0 0 0999 V2000
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24 43 1 6
44 25 1 0
45 26 1 0
46 26 1 0
47 27 1 0
M END
> <ligand_id> (2370)
RBF_4R38_C_201
> <dft_energy> (2370)
-835320.6186098751
$$$$
RDKit 3D
47 49 0 0 0 0 0 0 0 0999 V2000
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42 23 1 0
24 43 1 1
44 25 1 0
45 26 1 0
46 26 1 0
47 27 1 0
M END
> <ligand_id> (2371)
RBF_5W4Z_B_502
> <dft_energy> (2371)
-835319.3629270695
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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28 16 1 0
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M END
> <ligand_id> (2372)
RBV_5AXD_A_502
> <dft_energy> (2372)
-569663.6935272001
$$$$
RDKit 3D
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22 5 1 0
23 6 1 0
24 8 1 0
25 9 1 0
26 10 1 0
27 12 1 0
28 13 1 0
29 15 1 0
30 16 1 0
31 17 1 0
M END
> <ligand_id> (2373)
RE2_3FTU_A_710
> <dft_energy> (2373)
-482011.92211219284
$$$$
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
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10 5 1 0
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12 4 1 0
13 4 1 0
14 7 1 0
15 7 1 0
16 8 1 0
17 8 1 0
18 8 1 0
19 9 1 0
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22 10 1 0
23 10 1 0
24 10 1 0
M CHG 2 5 1 6 -1
M END
> <ligand_id> (2374)
REE_3MS5_A_391
> <dft_energy> (2374)
-312047.38292245014
$$$$
RDKit 3D
49 49 0 0 0 0 0 0 0 0999 V2000
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-6.3327 0.8719 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
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6 1 1 0
7 6 1 0
8 7 2 0
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10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 1 1 0
18 1 1 0
19 5 1 0
20 9 1 0
21 13 1 0
22 2 1 0
23 2 1 0
24 3 1 0
25 3 1 0
26 4 1 0
27 4 1 0
28 7 1 0
29 8 1 0
30 10 1 0
31 11 1 0
32 12 1 0
33 14 1 0
34 15 1 0
35 17 1 0
36 17 1 0
37 17 1 0
38 18 1 0
39 18 1 0
40 18 1 0
41 19 1 0
42 19 1 0
43 19 1 0
44 20 1 0
45 20 1 0
46 20 1 0
47 21 1 0
48 21 1 0
49 21 1 0
M END
> <ligand_id> (2375)
RET_3HX3_A_400
> <dft_energy> (2375)
-536349.9161478275
$$$$
RDKit 3D
49 49 0 0 0 0 0 0 0 0999 V2000
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11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 1 1 0
18 1 1 0
19 5 1 0
20 9 1 0
21 13 1 0
22 2 1 0
23 2 1 0
24 3 1 0
25 3 1 0
26 4 1 0
27 4 1 0
28 7 1 0
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30 10 1 0
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32 12 1 0
33 14 1 0
34 15 1 0
35 17 1 0
36 17 1 0
37 17 1 0
38 18 1 0
39 18 1 0
40 18 1 0
41 19 1 0
42 19 1 0
43 19 1 0
44 20 1 0
45 20 1 0
46 20 1 0
47 21 1 0
48 21 1 0
49 21 1 0
M END
> <ligand_id> (2376)
RET_4QYP_B_201
> <dft_energy> (2376)
-536354.5738187702
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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3 2 1 0
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11 8 1 0
12 11 1 0
13 12 1 0
13 10 1 0
14 13 1 0
15 14 2 0
16 14 1 0
17 16 1 0
18 17 2 0
18 15 1 0
19 18 1 0
20 19 2 0
21 20 1 0
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23 22 1 0
23 19 1 0
24 1 1 0
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26 1 1 0
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28 3 1 0
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30 4 1 0
31 4 1 0
32 4 1 0
33 9 1 0
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35 10 1 0
36 10 1 0
37 11 1 0
38 11 1 0
39 12 1 0
40 12 1 0
41 13 1 0
42 20 1 0
43 21 1 0
44 22 1 0
M END
> <ligand_id> (2377)
RF1_3G1O_A_237
> <dft_energy> (2377)
-885562.4058631611
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
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23 10 1 0
24 14 1 0
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M END
> <ligand_id> (2378)
RF2_3G1L_A_237
> <dft_energy> (2378)
-504627.57752126636
$$$$
RDKit 3D
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-5.3422 1.9724 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 -2.6400 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9579 -2.3980 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0601 -0.6777 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6063 -0.7635 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7901 1.5749 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1282 1.3850 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7705 -1.1909 -2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5589 -0.9302 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5670 1.1140 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1306 1.1516 -2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4215 2.6989 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9177 1.4881 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4376 -0.5375 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0544 -2.7572 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 1 0
5 1 2 0
6 5 1 0
7 6 1 0
8 7 2 0
9 7 1 0
10 9 1 0
11 10 1 0
12 9 1 0
13 12 1 0
14 13 1 0
14 11 1 0
15 14 1 0
16 15 2 0
17 15 1 0
18 17 1 0
19 18 2 0
19 16 1 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
24 20 1 0
24 23 1 0
25 1 1 0
26 2 1 0
27 3 1 0
28 6 1 0
29 6 1 0
30 10 1 0
31 10 1 0
32 11 1 0
33 11 1 0
34 12 1 0
35 12 1 0
36 13 1 0
37 13 1 0
38 14 1 0
39 21 1 0
40 22 1 0
41 23 1 0
M END
> <ligand_id> (2379)
RF3_3G1M_A_217
> <dft_energy> (2379)
-1110634.3702590151
$$$$
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
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-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
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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
> <ligand_id> (2380)
RFM_4YOJ_B_401
> <dft_energy> (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
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-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
> <ligand_id> (2381)
RGG_3GA5_B_401
> <dft_energy> (2381)
-600028.9873791351
$$$$
RDKit 3D
29 31 0 0 0 0 0 0 0 0999 V2000
-4.4104 -0.2700 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7711 -0.4061 0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1910 2.7755 0.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 0.9663 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5428 -0.9239 -0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4617 1.1224 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4052 1.3983 0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 0.0480 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2031 -1.1920 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5678 -1.3500 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1645 0.1543 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9049 -0.8216 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6699 -1.9936 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0431 -1.9231 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6947 -0.6915 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9623 0.4715 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5680 0.4197 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7718 1.6387 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1497 -1.3377 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4683 1.8048 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0576 2.0895 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1837 2.2175 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 -2.0220 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0040 -2.3124 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 -2.9388 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6269 -2.8308 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7737 -0.6544 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4374 1.4395 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
4 1 2 0
6 4 1 0
8 6 2 0
9 8 1 0
10 9 2 0
10 1 1 0
11 8 1 0
11 7 1 0
11 5 2 0
12 5 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 17 1 0
18 7 1 0
18 3 2 0
19 2 1 0
20 2 1 0
21 4 1 0
22 6 1 0
23 7 1 0
24 9 1 0
25 10 1 0
26 13 1 0
27 14 1 0
28 15 1 0
29 16 1 0
M END
> <ligand_id> (2382)
RGK_4BU6_A_2165
> <dft_energy> (2382)
-489578.67386389035
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
-2.5823 0.0844 -0.9986 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4155 0.2075 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9503 0.0205 0.7974 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5339 -1.2765 0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 1.0385 0.1489 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9272 1.4748 1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 0.2119 -0.9430 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0190 0.6661 -1.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 -1.1802 -0.2723 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7832 -1.2677 0.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2666 -0.7936 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0227 -0.5354 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7533 1.2087 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 0.0843 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5487 1.8867 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6310 1.9419 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1488 0.2195 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 0.1143 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8154 -2.0199 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6536 -0.5989 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
9 4 1 0
10 9 1 0
11 1 1 0
12 2 1 0
13 2 1 0
3 14 1 1
5 15 1 6
16 6 1 0
7 17 1 6
18 8 1 0
9 19 1 6
20 10 1 0
M END
> <ligand_id> (2383)
RIB_1RKD_A_311
> <dft_energy> (2383)
-359582.0056024617
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
2.5821 -0.0829 -0.9988 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4156 -0.2087 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9504 -0.0217 0.7974 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5343 1.2758 0.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7829 1.2676 0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2662 0.7956 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0233 0.5328 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 -1.2106 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8603 -0.0864 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5478 -1.8871 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6316 -1.9423 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6218 -0.1132 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8145 2.0207 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6538 0.5981 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
9 4 1 0
10 9 1 0
11 1 1 0
12 2 1 0
13 2 1 0
3 14 1 1
5 15 1 6
16 6 1 0
7 17 1 6
18 8 1 0
9 19 1 6
20 10 1 0
M END
> <ligand_id> (2384)
RIB_3GO6_A_305
> <dft_energy> (2384)
-359589.3102044603
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
-2.5820 -0.0843 0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4155 -0.2078 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 -1.0385 -0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9275 -1.4746 -1.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7230 -0.2119 0.9431 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0188 -0.6658 1.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7103 1.1802 0.2722 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7830 1.2676 -0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7531 -1.2091 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8601 -0.0844 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5484 -1.8868 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6308 -1.9426 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1484 -0.2195 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6219 -0.1150 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 2.0200 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6535 0.5985 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
9 4 1 0
10 9 1 0
11 1 1 0
12 2 1 0
13 2 1 0
3 14 1 6
5 15 1 1
16 6 1 0
7 17 1 1
18 8 1 0
9 19 1 1
20 10 1 0
M END
> <ligand_id> (2385)
RIB_4RK0_C_401
> <dft_energy> (2385)
-359589.0829048114
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
-2.5821 -0.0840 0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7231 -0.2118 0.9431 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0189 -0.6657 1.1967 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7104 1.1803 0.2721 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7832 1.2677 -0.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7532 -1.2090 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8601 -0.0847 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5487 -1.8867 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 -1.9420 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 -0.2193 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6219 -0.1150 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8153 2.0201 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6533 0.5993 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
9 4 1 0
10 9 1 0
11 1 1 0
12 2 1 0
13 2 1 0
3 14 1 6
5 15 1 1
16 6 1 0
7 17 1 1
18 8 1 0
9 19 1 1
20 10 1 0
M END
> <ligand_id> (2386)
RIB_4RK1_C_401
> <dft_energy> (2386)
-359589.41185737454
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
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0.0003 -1.0389 -0.1485 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1480 -0.2184 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6218 -0.1132 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 2.0206 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6540 0.5982 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
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12 2 1 0
13 2 1 0
3 14 1 6
5 15 1 1
16 6 1 0
7 17 1 1
18 8 1 0
9 19 1 1
20 10 1 0
M END
> <ligand_id> (2387)
RIB_4XDA_A_401
> <dft_energy> (2387)
-359582.423850232
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
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1.6310 1.9425 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1485 0.2192 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6219 0.1146 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
9 4 1 0
10 9 1 0
11 1 1 0
12 2 1 0
13 2 1 0
3 14 1 1
5 15 1 6
16 6 1 0
7 17 1 6
18 8 1 0
9 19 1 6
20 10 1 0
M END
> <ligand_id> (2388)
RIB_6ILS_B_402
> <dft_energy> (2388)
-359581.0754054753
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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1.1548 3.7049 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2224 -2.6777 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2379 3.8908 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5607 1.0176 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 2.0001 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3120 1.1780 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0574 -1.7582 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4736 -1.7283 2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1079 -0.1926 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9700 -0.4009 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
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7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 5 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 15 1 0
21 13 1 0
22 21 1 0
23 21 2 0
24 23 1 0
24 12 1 0
24 3 2 0
25 1 1 0
26 1 1 0
27 1 1 0
28 2 1 0
29 4 1 0
30 7 1 0
31 7 1 0
32 8 1 0
33 8 1 0
34 10 1 0
35 10 1 0
36 10 1 0
37 14 1 0
38 14 1 0
39 16 1 0
40 17 1 0
41 18 1 0
42 19 1 0
43 20 1 0
M CHG 2 13 1 22 -1
M END
> <ligand_id> (2389)
RJE_5ANT_A_1157
> <dft_energy> (2389)
-703651.5638339214
$$$$
RDKit 3D
52 52 0 0 0 0 0 0 0 0999 V2000
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0.0947 4.2666 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7580 3.9333 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2699 -2.0974 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 -1.0954 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6645 1.9426 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1225 2.8305 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7265 -2.5924 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2021 -0.6750 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 -1.5296 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 0.9718 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 1 0
5 3 2 0
5 1 1 0
6 4 2 0
6 2 1 0
11 5 1 0
12 6 1 0
13 11 1 0
14 12 1 0
15 8 1 0
15 7 1 0
16 10 1 0
16 9 1 0
17 13 1 0
18 14 1 0
23 20 2 0
23 19 2 0
23 17 1 0
23 15 1 0
24 22 2 0
24 21 2 0
24 18 1 0
24 16 1 0
25 1 1 0
26 2 1 0
27 3 1 0
28 4 1 0
29 7 1 0
30 7 1 0
31 7 1 0
32 8 1 0
33 8 1 0
34 8 1 0
35 9 1 0
36 9 1 0
37 9 1 0
38 10 1 0
39 10 1 0
40 10 1 0
41 11 1 0
42 11 1 0
43 12 1 0
44 12 1 0
45 13 1 0
46 13 1 0
47 14 1 0
48 14 1 0
49 15 1 0
50 16 1 0
51 17 1 0
52 18 1 0
M END
> <ligand_id> (2390)
RNN_3RNN_A_280
> <dft_energy> (2390)
-1150967.4950828322
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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-1.1658 -2.4084 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9357 -1.5269 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0727 0.8336 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5366 2.5947 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8497 1.0421 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 1 1 0
8 2 1 0
9 3 1 0
10 4 1 0
11 5 1 0
11 1 1 0
1 12 1 6
2 13 1 6
3 14 1 6
4 15 1 1
5 16 1 6
17 6 1 0
18 6 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 10 1 0
M END
> <ligand_id> (2391)
RNS_1X8D_B_1106
> <dft_energy> (2391)
-384276.3010432391
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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1.4874 1.5759 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2727 2.9830 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9866 3.4410 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7188 1.6205 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5079 3.0737 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4722 1.6178 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9593 3.8032 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7803 2.2441 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6044 4.3341 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1237 3.6688 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1115 1.5556 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0116 2.6048 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3096 -3.3892 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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5 4 1 0
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7 1 1 0
8 7 1 0
9 8 1 0
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11 9 1 0
12 11 1 0
12 7 1 0
13 3 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
18 14 1 0
19 4 1 0
20 19 1 0
21 2 1 0
22 5 1 0
23 6 1 0
7 24 1 1
25 8 1 0
26 8 1 0
27 11 1 0
28 12 1 0
29 12 1 0
30 14 1 0
31 15 1 0
32 15 1 0
33 16 1 0
34 16 1 0
35 17 1 0
36 17 1 0
37 18 1 0
38 18 1 0
39 20 1 0
40 20 1 0
41 20 1 0
M END
> <ligand_id> (2392)
ROL_3G4K_A_901
> <dft_energy> (2392)
-566889.760173889
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
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M CHG 4 6 1 7 -1 13 1 15 -1
M END
> <ligand_id> (2393)
RPN_1PX0_A_1001
> <dft_energy> (2393)
-473575.6560480097
$$$$
RDKit 3D
30 29 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 8 1 9 -1
M END
> <ligand_id> (2394)
RSM_3HCH_A_1001
> <dft_energy> (2394)
-657863.1146222731
$$$$
RDKit 3D
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M END
> <ligand_id> (2395)
RT8_2XC3_A_1434
> <dft_energy> (2395)
-816925.9260483661
$$$$
RDKit 3D
26 25 0 0 0 0 0 0 0 0999 V2000
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25 10 1 0
26 10 1 0
M CHG 2 3 -1 7 1
M END
> <ligand_id> (2396)
RTK_4BGK_A_401
> <dft_energy> (2396)
-492711.2188629102
$$$$
RDKit 3D
51 51 0 0 0 0 0 0 0 0999 V2000
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49 21 1 0
50 21 1 0
51 21 1 0
M END
> <ligand_id> (2397)
RTL_1AQB_A_185
> <dft_energy> (2397)
-537112.3995954379
$$$$
RDKit 3D
51 51 0 0 0 0 0 0 0 0999 V2000
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35 15 1 0
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46 20 1 0
47 20 1 0
48 20 1 0
49 21 1 0
50 21 1 0
51 21 1 0
M END
> <ligand_id> (2398)
RTL_1CRB_A_200
> <dft_energy> (2398)
-537108.695848581
$$$$
RDKit 3D
51 51 0 0 0 0 0 0 0 0999 V2000
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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
> <ligand_id> (2399)
RTL_4QZU_C_201
> <dft_energy> (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
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-6.4401 0.3849 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
> <ligand_id> (2400)
RTL_5H8T_A_201
> <dft_energy> (2400)
-537109.1855169743
$$$$
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
-0.1265 2.6200 0.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5887 1.4332 -0.0785 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1191 1.4414 0.0165 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6783 2.4682 -0.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6839 0.1079 -0.4832 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0785 0.0639 -0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0408 -1.0435 0.3042 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5219 -2.4132 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8280 -2.6895 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6328 -1.0004 0.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0581 0.1775 0.6500 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3630 0.0650 0.4443 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0959 -1.0426 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 1.1356 0.4674 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3573 0.7632 0.2503 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3890 -0.5744 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6734 -1.2902 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5538 -0.5317 -0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8475 2.5894 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2959 1.3642 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3172 -0.9415 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8840 -3.1892 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3788 -1.9266 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2582 0.2944 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6559 -2.0121 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4831 -2.2219 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1410 -1.5410 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5227 0.3784 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 8 1 0
10 7 1 0
11 10 1 0
11 2 1 0
12 11 1 0
13 12 1 0
14 12 1 0
15 14 2 0
16 15 1 0
16 13 2 0
17 16 1 0
18 17 1 0
19 1 1 0
2 20 1 6
3 21 1 1
22 4 1 0
5 23 1 6
24 6 1 0
7 25 1 1
26 8 1 0
27 8 1 0
28 9 1 0
11 29 1 1
30 13 1 0
31 17 1 0
32 17 1 0
33 18 1 0
M END
> <ligand_id> (2401)
RUG_3G2I_A_998
> <dft_energy> (2401)
-607545.6175217004
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
1.8485 -1.3624 -0.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8686 -0.3161 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8325 -0.2017 1.3893 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7457 1.0179 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3322 1.1215 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7976 0.9615 -0.3164 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6302 1.7877 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3329 -0.3657 -0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9887 -0.9124 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4520 0.9985 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9767 1.8621 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2350 0.4148 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1764 2.1225 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 2.7897 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 1.8454 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1838 1.4526 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0977 -0.8728 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4835 -0.3448 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 -1.9479 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0719 0.1601 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1213 0.5596 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2543 -1.0418 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1299 -1.5605 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4816 -2.3037 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
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6 5 1 0
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8 6 1 0
9 8 1 0
10 8 1 0
11 8 1 0
12 4 1 0
13 4 1 0
14 5 1 0
15 5 1 0
16 7 1 0
17 7 1 0
18 7 1 0
19 9 1 0
20 9 1 0
21 9 1 0
22 10 1 0
23 10 1 0
24 10 1 0
25 11 1 0
26 11 1 0
27 11 1 0
M CHG 2 3 -1 8 1
M END
> <ligand_id> (2402)
RUJ_4BHI_A_401
> <dft_energy> (2402)
-336715.71178634313
$$$$
RDKit 3D
25 27 0 0 0 0 0 0 0 0999 V2000
4.3518 -0.4946 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 0.8968 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2394 -1.3130 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0071 1.5233 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3448 -1.3468 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4611 0.8529 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5423 -0.1863 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0029 -0.6909 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 0.7201 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1110 -0.0718 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9499 0.9663 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 -1.0323 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7186 -1.1672 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5459 1.0579 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6822 0.2959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3359 -0.9399 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1361 1.4934 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3298 -2.3895 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 2.5976 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 -2.3773 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2990 1.9101 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0589 1.5803 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0489 1.6031 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7267 0.2047 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4337 -2.1312 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 2 1 0
7 6 2 0
7 5 1 0
8 3 2 0
9 8 1 0
9 4 2 0
10 7 1 0
12 5 2 0
13 10 1 0
13 8 1 0
14 10 2 0
14 9 1 0
15 12 1 0
15 11 1 0
15 6 1 0
16 1 1 0
17 2 1 0
18 3 1 0
19 4 1 0
20 5 1 0
21 6 1 0
22 11 1 0
23 11 1 0
24 11 1 0
25 13 1 0
M END
> <ligand_id> (2403)
S0D_3WK7_A_603
> <dft_energy> (2403)
-404522.4971603659
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
0.0510 0.0792 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 -0.9691 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 1.4295 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8402 0.5026 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2119 -0.0240 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3995 -0.6573 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4554 -0.1790 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 -0.0419 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0618 0.4280 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2040 -1.8955 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9291 1.5145 -0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3402 -0.2516 0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2918 -0.7714 0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4585 -2.2479 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3121 -1.7321 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4989 0.2865 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.5066 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9750 -2.5750 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2071 -1.4904 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1589 -2.4302 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 2.4502 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9889 -2.9710 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5451 -2.2563 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
6 5 1 0
7 5 1 0
8 6 1 0
9 7 1 0
11 4 1 0
11 3 1 0
12 9 1 0
12 8 1 0
12 1 1 0
13 10 1 0
13 4 1 0
13 2 1 0
14 2 1 0
15 3 2 0
16 4 2 0
17 5 1 0
18 5 1 0
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 8 1 0
24 8 1 0
25 9 1 0
26 9 1 0
27 10 1 0
28 10 1 0
29 10 1 0
30 11 1 0
31 14 1 0
32 14 1 0
M END
> <ligand_id> (2404)
S0G_3WKA_A_603
> <dft_energy> (2404)
-477367.96425578336
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
-2.9587 -1.6177 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4002 -0.5632 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7180 -2.1821 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4277 -0.9532 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 -1.0978 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -0.0656 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 -1.6876 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4107 -0.2171 1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 -0.4971 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3660 1.0566 1.3475 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3669 -0.1198 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3702 -3.0095 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1737 -1.4211 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9467 0.7625 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3471 -0.1186 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 -0.6027 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7389 2.8398 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8679 2.4311 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9706 0.5735 -2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1536 -0.7831 -2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1836 0.9222 2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
5 4 2 0
6 2 1 0
7 3 2 0
8 4 1 0
9 5 1 0
10 7 1 0
10 6 2 0
11 8 2 0
12 11 1 0
12 9 2 0
14 13 1 0
15 10 1 0
16 13 1 0
16 11 1 0
17 15 1 0
17 14 1 0
17 12 1 0
18 13 2 0
19 1 1 0
20 2 1 0
21 3 1 0
22 4 1 0
23 5 1 0
24 6 1 0
25 7 1 0
26 8 1 0
27 9 1 0
28 14 1 0
29 14 1 0
30 15 1 0
31 15 1 0
32 16 1 0
M END
> <ligand_id> (2405)
S0I_3WKB_A_603
> <dft_energy> (2405)
-480238.55777337396
$$$$
RDKit 3D
19 19 0 0 0 0 0 0 0 0999 V2000
-0.7960 -1.1109 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3314 1.1630 0.3968 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.1273 -0.2501 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 1.4770 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8320 1.0559 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 -1.9839 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4093 -1.8385 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 1.9847 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2969 2.9130 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 1 0
6 1 2 0
8 7 1 0
8 5 1 0
9 8 2 0
10 1 1 0
11 5 1 0
12 10 1 0
12 3 1 0
13 4 1 0
14 4 1 0
5 15 1 1
16 7 1 0
17 10 1 0
18 11 1 0
19 11 1 0
M END
> <ligand_id> (2406)
S2P_3BFT_C_264
> <dft_energy> (2406)
-617054.6381097744
$$$$
RDKit 3D
44 46 0 0 0 0 0 0 0 0999 V2000
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1.0046 -2.9775 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6907 2.8759 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8271 3.4525 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0324 2.1693 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6043 1.5946 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7108 1.1818 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1737 -2.4401 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9262 -1.8049 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
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6 5 2 0
6 1 1 0
7 5 1 0
8 7 1 0
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10 6 1 0
11 2 1 0
12 3 1 0
13 12 1 0
14 12 1 0
15 8 1 0
16 15 1 0
17 16 1 0
18 17 2 0
19 18 1 0
19 8 1 0
20 17 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 18 1 0
24 1 1 0
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26 10 1 0
27 11 1 0
28 12 1 0
29 13 1 0
30 13 1 0
31 13 1 0
32 14 1 0
33 14 1 0
34 14 1 0
35 15 1 0
36 15 1 0
37 16 1 0
38 16 1 0
39 19 1 0
40 19 1 0
41 20 1 0
42 21 1 0
43 22 1 0
44 23 1 0
M END
> <ligand_id> (2407)
S36_4L93_A_301
> <dft_energy> (2407)
-638696.044102417
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
4.5650 0.9663 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 1 0
11 10 1 0
11 9 1 0
12 10 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 7 2 0
19 2 1 0
20 19 3 0
21 1 1 0
22 3 1 0
23 4 1 0
24 6 1 0
25 8 1 0
9 26 1 1
10 27 1 6
28 11 1 0
29 11 1 0
30 13 1 0
31 14 1 0
32 15 1 0
33 16 1 0
34 17 1 0
M END
> <ligand_id> (2408)
S38_3ANS_B_602
> <dft_energy> (2408)
-528071.5821464823
$$$$
RDKit 3D
52 55 0 0 0 0 0 0 0 0999 V2000
4.0815 -0.5815 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 -1.5104 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7197 0.2661 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7662 1.1710 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 0.7545 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6176 2.0186 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3956 1.3829 -3.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 1 1 0
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9 2 1 0
10 8 1 0
11 5 1 0
12 3 1 0
13 11 2 0
14 11 1 0
15 12 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 15 1 0
21 18 1 0
22 21 1 0
23 21 2 0
24 22 1 0
25 22 1 0
26 14 1 0
27 26 2 0
28 27 1 0
29 28 2 0
30 29 1 0
31 30 2 0
31 26 1 0
32 29 1 0
33 4 1 0
34 6 1 0
35 9 1 0
36 10 1 0
37 10 1 0
38 10 1 0
39 14 1 0
40 16 1 0
41 20 1 0
42 24 1 0
43 24 1 0
44 24 1 0
45 25 1 0
46 25 1 0
47 25 1 0
48 28 1 0
49 31 1 0
50 32 1 0
51 32 1 0
52 32 1 0
M END
> <ligand_id> (2409)
S41_3S41_A_4000
> <dft_energy> (2409)
-929233.4507869133
$$$$
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
2.1604 1.9260 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
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12 6 1 0
13 7 1 0
14 9 1 0
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16 10 1 0
17 10 1 0
M END
> <ligand_id> (2410)
S76_5FSO_A_1158
> <dft_energy> (2410)
-319937.55028547975
$$$$
RDKit 3D
48 51 0 0 0 0 0 0 0 0999 V2000
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3.8099 2.3075 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9107 3.4617 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 3.3379 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0657 1.4846 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8249 0.8680 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 3.0705 -1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7560 3.8296 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0938 3.6442 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4728 -0.0741 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6373 2.4291 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3163 3.3035 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 -0.3672 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0961 -2.3923 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 5 1 0
8 4 1 0
9 8 2 0
10 9 1 0
10 3 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
15 11 1 0
16 14 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 20 1 0
22 21 1 0
23 22 1 0
24 23 2 0
25 24 1 0
25 21 2 0
26 20 1 0
27 13 1 0
28 12 1 0
29 1 1 0
30 7 1 0
31 7 1 0
32 9 1 0
11 33 1 1
12 34 1 6
13 35 1 6
14 36 1 1
37 16 1 0
38 16 1 0
39 18 1 0
40 18 1 0
41 19 1 0
42 19 1 0
20 43 1 1
44 22 1 0
45 26 1 0
46 26 1 0
47 27 1 0
48 28 1 0
M END
> <ligand_id> (2411)
S8M_5EEG_B_401
> <dft_energy> (2411)
-1077979.079533865
$$$$
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
> <ligand_id> (2412)
SA0_6RJO_B_501
> <dft_energy> (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
> <ligand_id> (2413)
SAG_2V5Z_B_1498
> <dft_energy> (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
> <ligand_id> (2414)
SAM_5LSU_B_1304
> <dft_energy> (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
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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
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-3.4644 2.6527 -1.2503 O 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (2415)
SAV_4O78_A_201
> <dft_energy> (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
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-1.4614 1.3420 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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-5.9545 2.0526 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (2416)
SB0_4FA2_A_402
> <dft_energy> (2416)
-781219.5994590698
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
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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
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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
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-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
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-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
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-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
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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
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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
> <ligand_id> (2417)
SB2_3MPA_A_361
> <dft_energy> (2417)
-971533.5524524067
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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2.3379 1.3868 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0010 0.0833 -0.5727 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9224 -0.7438 0.7349 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4344 -0.8187 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6884 -0.6300 -0.1982 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6415 -0.0844 -1.2209 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3148 1.5611 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9984 1.1165 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1242 -1.4899 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9696 -0.9079 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2227 -1.7796 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2297 2.1383 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3462 1.6432 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7921 -2.3095 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2861 -2.1983 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 -1.8298 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5979 -2.9519 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7435 -1.8388 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0
8 2 1 0
9 8 1 0
10 9 1 0
10 5 1 1
11 10 1 0
11 7 1 0
12 7 1 0
12 1 1 0
13 6 1 0
13 5 1 0
13 3 2 0
14 11 1 0
14 10 1 0
15 6 1 0
15 4 2 0
16 15 1 0
17 16 2 0
17 5 1 0
18 16 1 0
19 1 1 0
20 2 1 0
21 6 1 0
7 22 1 6
8 23 1 1
24 9 1 0
25 9 1 0
11 26 1 6
27 12 1 0
28 12 1 0
29 14 1 0
30 14 1 0
31 17 1 0
32 18 1 0
33 18 1 0
34 18 1 0
M END
> <ligand_id> (2418)
SCT_1OF1_B_500
> <dft_energy> (2418)
-550912.8756821885
$$$$
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
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-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
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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
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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
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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
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-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
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4.7765 -0.1752 -2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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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
> <ligand_id> (2419)
SCX_2R3M_A_501
> <dft_energy> (2419)
-827133.9921830333
$$$$
RDKit 3D
45 49 0 0 0 0 0 0 0 0999 V2000
-2.9521 1.8532 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3249 1.3515 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2262 2.2671 1.3305 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.1111 0.2067 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7088 1.2795 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1406 2.8776 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3324 2.5822 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 2 0
5 1 1 0
6 2 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 3 1 0
10 9 1 0
11 7 1 0
12 10 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 13 1 0
19 11 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
23 11 1 0
24 1 1 0
25 24 1 0
26 25 1 0
26 24 1 0
27 5 1 0
28 8 1 0
29 10 1 0
30 12 1 0
31 12 1 0
32 14 1 0
33 16 1 0
34 17 1 0
35 18 1 0
36 19 1 0
37 20 1 0
38 21 1 0
39 22 1 0
40 23 1 0
41 24 1 0
42 25 1 0
43 25 1 0
44 26 1 0
45 26 1 0
M END
> <ligand_id> (2420)
SCZ_2R3N_A_501
> <dft_energy> (2420)
-681574.6160779861
$$$$
RDKit 3D
66 69 0 0 0 0 0 0 0 0999 V2000
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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
> <ligand_id> (2421)
SD1_3MNR_P_233
> <dft_energy> (2421)
-997130.6993371394
$$$$
RDKit 3D
18 17 0 0 0 0 0 0 0 0999 V2000
2.2793 0.0368 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4753 -1.6384 -0.2052 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 -0.7438 0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8067 -0.2325 -0.3727 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0378 0.6385 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5137 0.6098 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 -0.7701 -0.2723 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 1.6016 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -0.6271 0.1841 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6796 1.2341 -0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8731 -2.1911 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8912 -1.9743 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6106 1.3904 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 0.0705 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 1.6746 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 0.2758 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6547 0.1543 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4357 -1.4425 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0
4 2 1 0
4 1 1 0
5 4 1 0
6 5 1 0
8 6 2 0
9 7 1 0
9 6 1 0
10 1 1 0
11 2 1 0
12 2 1 0
13 10 1 0
4 14 1 6
15 5 1 0
16 5 1 0
17 7 1 0
18 9 1 0
M END
> <ligand_id> (2422)
SD4_4R4Y_A_301
> <dft_energy> (2422)
-356434.799281217
$$$$
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
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-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
> <ligand_id> (2423)
SD5_5M7E_B_505
> <dft_energy> (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
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-4.4361 -0.6549 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5028 -0.5878 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (2424)
SDV_6ET4_A_503
> <dft_energy> (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
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0.0436 0.5243 0.2516 N 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (2425)
SFF_4K1L_B_301
> <dft_energy> (2425)
-779786.299050218
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
3.3081 0.4321 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5296 1.2072 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
6 1 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
15 10 1 0
16 15 1 0
17 16 2 0
18 16 2 0
19 16 1 0
19 8 2 0
20 1 1 0
21 1 1 0
22 2 1 0
23 2 1 0
24 3 1 0
25 3 1 0
26 4 1 0
27 4 1 0
28 5 1 0
29 5 1 0
30 6 1 0
31 7 1 0
10 32 1 6
33 11 1 0
34 11 1 0
35 12 1 0
36 12 1 0
37 13 1 0
38 13 1 0
39 14 1 0
40 14 1 0
15 41 1 6
M END
> <ligand_id> (2426)
SFF_4K26_A_301
> <dft_energy> (2426)
-779785.4616443564
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
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2.6413 -0.4607 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6480 0.4930 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5408 1.1092 0.6981 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1761 -1.0059 1.3487 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.5477 -2.1886 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1370 -0.6816 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3558 1.0454 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5660 1.2808 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6671 0.1449 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 -2.2220 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8360 -3.7703 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 -2.8721 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 2 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 7 1 0
10 9 2 0
10 4 1 0
11 2 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 5 1 0
19 6 1 0
20 8 1 0
21 8 1 0
22 9 1 0
23 10 1 0
24 11 1 0
25 13 1 0
26 14 1 0
27 15 1 0
28 16 1 0
M END
> <ligand_id> (2427)
SFY_4HWK_B_806
> <dft_energy> (2427)
-714899.548262872
$$$$
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
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-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
> <ligand_id> (2428)
SGV_4TNB_A_601
> <dft_energy> (2428)
-700935.1663566374
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
-0.1844 -0.1813 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 -1.4804 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0585 -1.7075 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9385 -0.6336 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4582 0.6545 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0829 0.9061 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6792 2.1774 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2557 0.1075 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 1.2491 -0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1126 -0.9249 0.0409 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4749 -0.6315 0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0349 -2.3263 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 -2.7171 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0029 -0.8108 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1216 1.5032 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3062 2.1897 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9126 -1.8768 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4892 0.3460 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 1 1 0
9 8 2 0
10 8 1 0
11 10 1 0
12 2 1 0
13 3 1 0
14 4 1 0
15 5 1 0
16 7 1 0
17 10 1 0
18 11 1 0
M END
> <ligand_id> (2429)
SHA_1CK6_A_900
> <dft_energy> (2429)
-346218.5574366871
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
-0.1858 1.4055 0.6118 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0958 0.8865 -0.5119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7844 -0.5268 -1.0555 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2268 0.4420 1.5288 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7429 -1.4287 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5214 -1.7552 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 -0.2436 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3915 2.5456 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9873 -0.4136 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8653 -1.2359 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 0.8309 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 1 1 0
8 3 1 0
9 4 1 0
10 5 1 0
10 1 1 0
11 6 1 0
12 2 1 0
1 13 1 1
2 14 1 6
3 15 1 6
4 16 1 6
5 17 1 1
18 6 1 0
19 6 1 0
20 7 1 0
21 8 1 0
22 9 1 0
23 11 1 0
M END
> <ligand_id> (2430)
SHG_2IGO_B_802
> <dft_energy> (2430)
-446586.1288305769
$$$$
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
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1.4070 -1.2957 1.0237 C 0 0 2 0 0 0 0 0 0 0 0 0
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-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
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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
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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
> <ligand_id> (2431)
SIB_2PLM_A_408
> <dft_energy> (2431)
-1047444.1503637653
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
1.7419 0.7924 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4264 1.0907 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 0.9270 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 -1.3373 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5304 2.4782 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1736 0.9386 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7325 2.0282 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9570 2.1638 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6447 0.1387 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3606 -1.8512 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 -0.8829 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 1 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 2 0
9 6 1 0
9 2 1 0
10 9 1 0
11 7 1 0
12 1 1 0
13 1 1 0
2 14 1 1
15 3 1 0
16 4 1 0
17 4 1 0
18 5 1 0
19 5 1 0
6 20 1 6
9 21 1 1
22 10 1 0
M CHG 2 4 1 11 -1
M END
> <ligand_id> (2432)
SJ5_5Z19_F_701
> <dft_energy> (2432)
-371017.31454791105
$$$$
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
-1.7473 0.7948 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3029 -0.6700 -0.6799 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.0343 1.5751 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3887 0.1518 1.0145 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7572 -0.2318 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7534 -1.3546 -0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7490 -0.8341 0.7462 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8528 -0.6310 1.6180 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 0.6690 0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2091 0.9338 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1666 -1.3368 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 -1.2996 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5368 2.4819 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1643 0.9407 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7286 2.0241 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9584 2.1607 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6479 0.1317 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3571 -1.8554 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5918 -0.8925 2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 1 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 2 0
9 6 1 0
9 2 1 0
10 9 1 0
11 7 1 0
12 1 1 0
13 1 1 0
2 14 1 6
15 3 1 0
16 4 1 0
17 4 1 0
18 5 1 0
19 5 1 0
6 20 1 1
9 21 1 6
22 10 1 0
M CHG 2 4 1 11 -1
M END
> <ligand_id> (2433)
SJ5_5Z1A_A_701
> <dft_energy> (2433)
-371017.26261833607
$$$$
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
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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
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-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
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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
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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
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14 13 2 0
15 14 1 0
17 11 1 0
18 7 1 0
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19 14 1 0
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22 9 1 0
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24 1 1 0
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28 5 1 0
29 6 1 0
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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
> <ligand_id> (2434)
SJJ_4AFJ_B_1392
> <dft_energy> (2434)
-657313.3270227697
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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-3.1091 2.2870 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 14 2 0
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17 16 2 0
17 4 1 0
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19 1 1 0
20 1 1 0
21 2 1 0
22 7 1 0
23 8 1 0
24 12 1 0
25 13 1 0
26 14 1 0
27 15 1 0
28 16 1 0
29 17 1 0
M END
> <ligand_id> (2435)
SJR_5AF9_H_1250
> <dft_energy> (2435)
-478855.395305037
$$$$
RDKit 3D
30 30 0 0 0 0 0 0 0 0999 V2000
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-0.3930 -0.3134 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9799 -0.7044 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0384 -0.6475 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4126 -1.0739 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9886 -0.0864 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0722 -1.1255 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3611 -1.5224 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9562 0.0729 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 -0.8034 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5460 1.0432 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 12 1 0
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16 14 1 0
17 2 1 0
18 2 1 0
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23 9 1 0
24 11 1 0
25 13 1 0
26 13 1 0
27 14 1 0
28 14 1 0
29 15 1 0
30 16 1 0
M END
> <ligand_id> (2436)
SK7_4JBX_A_601
> <dft_energy> (2436)
-502293.9147060564
$$$$
RDKit 3D
33 36 0 0 0 0 0 0 0 0999 V2000
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0.9117 1.5543 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1710 4.0306 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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26 13 1 0
27 13 1 0
28 14 1 0
29 14 1 0
30 16 1 0
31 17 1 0
32 19 1 0
33 20 1 0
M END
> <ligand_id> (2437)
SK8_4LL5_A_401
> <dft_energy> (2437)
-803144.9043401715
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
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4.7421 2.1746 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9946 -2.9642 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
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31 13 1 0
32 14 1 0
33 14 1 0
34 15 1 0
35 19 1 0
36 20 1 0
37 24 1 0
38 25 1 0
39 26 1 0
M END
> <ligand_id> (2438)
SKE_3AMA_A_351
> <dft_energy> (2438)
-1086766.9469173776
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
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2.6706 -4.1386 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
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27 22 1 0
27 7 1 0
28 4 1 0
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30 11 1 0
31 13 1 0
32 14 1 0
33 14 1 0
34 15 1 0
35 19 1 0
36 20 1 0
37 24 1 0
38 25 1 0
39 26 1 0
M END
> <ligand_id> (2439)
SKE_4QMU_A_401
> <dft_energy> (2439)
-1086768.295499138
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
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-0.3435 0.0697 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6667 4.1406 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 4.6485 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9953 2.9698 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0
5 1 2 0
8 6 1 0
8 2 2 0
9 1 2 0
11 10 1 0
11 6 1 0
13 10 2 0
14 1 1 0
15 13 1 0
16 6 2 0
17 15 2 0
17 1 1 0
18 16 1 0
18 2 1 0
19 17 1 0
20 19 2 0
20 10 1 0
21 18 1 0
21 12 2 0
22 21 1 0
23 22 2 0
23 3 1 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
27 22 1 0
27 7 1 0
28 4 1 0
29 4 1 0
30 11 1 0
31 13 1 0
32 14 1 0
33 14 1 0
34 15 1 0
35 19 1 0
36 20 1 0
37 24 1 0
38 25 1 0
39 26 1 0
M END
> <ligand_id> (2440)
SKE_5DT0_A_401
> <dft_energy> (2440)
-1086768.243710312
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
-5.1939 0.6257 -0.0041 S 0 0 0 0 0 6 0 0 0 0 0 0
3.1564 -2.4792 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9525 1.9372 1.9515 F 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5009 0.7500 1.6529 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.5140 -0.9610 0.0896 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.0749 1.2497 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2009 2.2114 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 3.4297 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7496 3.7033 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6055 2.7738 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2665 1.5643 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1559 -2.2642 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5643 -3.9258 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3450 -3.5893 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6541 -3.5276 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3864 0.3361 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4462 1.7050 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7428 -2.1752 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4635 1.3994 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3439 0.0690 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6729 4.1408 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2346 4.6487 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9890 2.9700 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 1 2 0
8 6 1 0
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11 10 1 0
11 6 1 0
13 10 2 0
14 1 1 0
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16 6 2 0
17 15 2 0
17 1 1 0
18 16 1 0
18 2 1 0
19 17 1 0
20 19 2 0
20 10 1 0
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21 12 2 0
22 21 1 0
23 22 2 0
23 3 1 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
27 22 1 0
27 7 1 0
28 4 1 0
29 4 1 0
30 11 1 0
31 13 1 0
32 14 1 0
33 14 1 0
34 15 1 0
35 19 1 0
36 20 1 0
37 24 1 0
38 25 1 0
39 26 1 0
M END
> <ligand_id> (2441)
SKE_5USZ_A_901
> <dft_energy> (2441)
-1086767.2054955184
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
5.1942 0.6256 0.0041 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.1565 -2.4792 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1487 0.6721 2.2051 F 0 0 0 0 0 0 0 0 0 0 0 0
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6.2574 -0.1433 0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0659 -2.1915 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4775 0.3224 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2663 1.5633 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6049 2.7725 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7492 3.7028 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5492 3.4302 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2015 2.2121 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1559 -2.2642 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5643 -3.9259 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 -3.5890 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3440 0.0694 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4547 1.7072 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3847 0.3312 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4636 1.3998 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7427 -2.1750 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 -3.5274 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9879 2.9680 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 4.6479 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6734 4.1419 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0
5 1 2 0
8 6 1 0
8 2 2 0
9 1 2 0
11 10 1 0
11 6 1 0
13 10 2 0
14 1 1 0
15 13 1 0
16 6 2 0
17 15 2 0
17 1 1 0
18 16 1 0
18 2 1 0
19 17 1 0
20 19 2 0
20 10 1 0
21 18 1 0
21 12 2 0
22 21 1 0
23 22 2 0
23 3 1 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
27 22 1 0
27 7 1 0
28 4 1 0
29 4 1 0
30 11 1 0
31 13 1 0
32 14 1 0
33 14 1 0
34 15 1 0
35 19 1 0
36 20 1 0
37 24 1 0
38 25 1 0
39 26 1 0
M END
> <ligand_id> (2442)
SKE_6P10_B_802
> <dft_energy> (2442)
-1086767.331734273
$$$$
RDKit 3D
41 41 0 0 0 0 0 0 0 0999 V2000
3.4377 -0.3649 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1699 0.4824 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9521 1.5981 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8187 1.2233 1.4244 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4758 0.9882 0.6311 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1778 0.0970 -0.6073 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1608 -1.0797 -0.8044 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3400 -1.9525 0.4619 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9825 -3.2978 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4124 2.3744 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8669 3.7520 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0766 2.2470 0.2498 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.9767 0.5324 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6846 -0.6880 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8064 -0.0165 -0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 -2.4848 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3280 -2.4167 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3128 -1.4004 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8138 -0.5916 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 10 1 0
12 10 1 0
12 5 1 0
13 1 2 0
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15 4 1 0
16 6 1 0
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20 1 1 0
21 10 2 0
22 3 1 0
23 3 1 0
4 24 1 1
5 25 1 1
6 26 1 6
7 27 1 6
8 28 1 1
29 9 1 0
30 9 1 0
31 11 1 0
32 11 1 0
33 11 1 0
34 12 1 0
35 14 1 0
36 15 1 0
37 17 1 0
38 18 1 0
39 19 1 0
40 20 1 0
41 20 1 0
M END
> <ligand_id> (2443)
SLM_2XWO_A_1309
> <dft_energy> (2443)
-717451.8409124805
$$$$
RDKit 3D
48 49 0 0 0 0 0 0 0 0999 V2000
3.6537 -1.6785 -1.3551 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.2134 0.8149 0.2421 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.8852 0.9058 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 1.7955 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 0.9988 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 3 1 0
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7 5 1 0
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9 8 1 0
10 7 1 0
11 10 1 0
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12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 14 1 0
18 13 1 0
19 18 1 0
20 18 1 0
21 20 1 0
22 20 1 0
22 17 1 0
23 22 1 0
24 23 1 0
25 1 1 0
2 26 1 1
3 27 1 1
28 4 1 0
5 29 1 6
30 6 1 0
7 31 1 1
32 8 1 0
33 8 1 0
34 9 1 0
11 35 1 6
13 36 1 6
14 37 1 6
38 16 1 0
39 16 1 0
40 16 1 0
18 41 1 6
42 19 1 0
20 43 1 1
44 21 1 0
22 45 1 6
46 23 1 0
47 23 1 0
48 24 1 0
M END
> <ligand_id> (2444)
SMD_2WW1_A_801
> <dft_energy> (2444)
-1042385.5104566927
$$$$
RDKit 3D
21 20 0 0 0 0 0 0 0 0999 V2000
0.8321 -1.4199 -0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1445 0.0050 -0.3942 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7937 0.1548 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 1.2935 -0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.9646 0.2174 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9300 1.8844 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 0.5619 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0694 1.3743 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4374 2.1547 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4032 -0.2081 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9607 1.4800 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2236 0.6135 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
5 6 1 6
7 5 1 0
8 2 1 0
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10 8 1 0
11 1 1 0
12 1 1 0
13 1 1 0
2 14 1 6
15 3 1 0
16 3 1 0
17 4 1 0
18 4 1 0
19 7 1 0
20 7 1 0
21 7 1 0
M CHG 4 1 1 5 1 6 -1 10 -1
M END
> <ligand_id> (2445)
SME_3MMH_A_168
> <dft_energy> (2445)
-549778.8309055994
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
-0.6749 -1.1694 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0537 -1.1690 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7681 0.0024 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0536 1.1732 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6749 1.1711 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0336 0.0003 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 -0.0002 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2336 1.0266 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5391 0.6523 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5380 -0.6539 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2319 -1.0274 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1406 -2.0811 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5920 -2.0830 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6094 0.8760 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6089 -0.7812 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5919 2.0878 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1406 2.0829 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8188 1.9322 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4009 1.2423 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3986 -1.2445 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8152 -1.9324 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 3 2 0
6 5 1 0
7 6 2 0
7 1 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
12 8 1 0
13 1 1 0
14 2 1 0
15 4 1 0
16 4 1 0
17 5 1 0
18 6 1 0
19 9 1 0
20 10 1 0
21 11 1 0
22 12 1 0
M END
> <ligand_id> (2446)
SNU_3VQ7_B_304
> <dft_energy> (2446)
-311826.66997062
$$$$
RDKit 3D
41 41 0 0 0 0 0 0 0 0999 V2000
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-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
> <ligand_id> (2447)
SNW_5L9I_B_401
> <dft_energy> (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
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-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
> <ligand_id> (2448)
SNW_5LOM_A_301
> <dft_energy> (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
> <ligand_id> (2449)
SNW_6HQH_A_301
> <dft_energy> (2449)
-717449.2230949019
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
0.7840 0.5209 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2251 1.4785 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5772 1.1430 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4218 2.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9287 -0.2108 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2237 -0.6390 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9080 -1.1836 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3880 -2.4738 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4231 -0.8329 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1598 0.9576 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 0.1889 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5958 0.7602 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6250 0.1262 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8206 2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4593 -3.5307 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0173 2.5293 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2041 -1.6071 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1882 -1.5890 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2947 2.0334 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2190 -0.8901 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6121 1.8693 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1529 1.4751 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1531 1.4767 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2451 3.0163 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1712 -3.5085 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 -4.4430 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 -3.5073 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 3 2 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 2 0
9 1 1 0
10 1 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 4 1 0
15 8 1 0
16 2 1 0
17 6 1 0
18 9 1 0
19 10 1 0
20 11 1 0
21 12 1 0
22 14 1 0
23 14 1 0
24 14 1 0
25 15 1 0
26 15 1 0
27 15 1 0
M END
> <ligand_id> (2450)
SNY_3P9I_A_601
> <dft_energy> (2450)
-456660.3432999689
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
2.3887 0.2714 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3593 -0.5830 0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0339 -0.0090 -0.0077 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1888 0.0602 -1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2930 2.2988 -0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 0.5729 -0.1579 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4280 1.4363 0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.6761 -1.3101 0.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7018 1.2937 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2878 0.1387 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0990 -1.4888 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0632 -0.3072 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0872 1.1099 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5499 2.1903 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 0.5628 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0832 2.3376 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7699 -0.8161 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5666 -0.6313 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5451 -1.8183 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7063 -2.7643 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
3 4 1 6
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
11 9 1 0
12 11 1 0
12 3 1 0
13 1 1 0
14 1 1 0
15 2 1 0
16 4 1 0
5 17 1 1
18 6 1 0
7 19 1 6
20 8 1 0
9 21 1 1
22 10 1 0
23 11 1 0
24 11 1 0
M END
> <ligand_id> (2451)
SOE_3AI3_G_264
> <dft_energy> (2451)
-431518.87466630613
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
-2.3889 0.2717 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3592 -0.5831 -0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0339 -0.0089 0.0077 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1882 0.0601 1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0372 1.0254 -0.3805 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2929 2.2989 0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4017 0.5729 0.1579 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4280 1.4363 -0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7098 -0.8440 -0.3381 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9064 -1.3289 0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5661 -1.7645 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6762 -1.3099 -0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 1.2938 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2884 0.1395 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0987 -1.4888 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0624 -0.3076 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 1.1098 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5495 2.1907 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 0.5625 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 2.3376 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7705 -0.8159 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5664 -0.6314 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5449 -1.8191 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7061 -2.7642 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
3 4 1 1
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
11 9 1 0
12 11 1 0
12 3 1 0
13 1 1 0
14 1 1 0
15 2 1 0
16 4 1 0
5 17 1 6
18 6 1 0
7 19 1 1
20 8 1 0
9 21 1 6
22 10 1 0
23 11 1 0
24 11 1 0
M END
> <ligand_id> (2452)
SOE_4PGL_A_504
> <dft_energy> (2452)
-431518.08204894984
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
2.3888 -0.2715 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3592 0.5834 -0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0340 0.0089 0.0079 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1888 -0.0606 1.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0372 -1.0254 -0.3803 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2929 -2.2989 0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 -0.5729 0.1579 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4280 -1.4362 -0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7097 0.8440 -0.3381 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9066 1.3289 0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5661 1.7643 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6762 1.3101 -0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7021 -1.2936 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2877 -0.1394 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 1.4890 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0630 0.3072 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0871 -1.1099 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5499 -2.1904 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 -0.5628 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0835 -2.3376 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7698 0.8162 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5667 0.6315 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5452 1.8182 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7061 2.7643 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
3 4 1 1
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
11 9 1 0
12 11 1 0
12 3 1 0
13 1 1 0
14 1 1 0
15 2 1 0
16 4 1 0
5 17 1 6
18 6 1 0
7 19 1 1
20 8 1 0
9 21 1 6
22 10 1 0
23 11 1 0
24 11 1 0
M END
> <ligand_id> (2453)
SOE_6A3J_A_402
> <dft_energy> (2453)
-431517.7536451513
$$$$
RDKit 3D
26 25 0 0 0 0 0 0 0 0999 V2000
-2.7218 1.1066 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6538 0.1277 -0.8533 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3097 0.3617 -0.1302 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.5669 1.0353 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5592 1.0319 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2972 0.4617 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7080 -2.2592 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 -0.6956 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2298 1.4251 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
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8 2 1 0
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10 4 1 0
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14 1 1 0
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3 16 1 1
4 17 1 6
5 18 1 6
19 6 1 0
20 6 1 0
21 7 1 0
22 8 1 0
23 9 1 0
24 10 1 0
25 11 1 0
26 12 1 0
M END
> <ligand_id> (2454)
SOR_2VFT_A_1419
> <dft_energy> (2454)
-432265.6268396134
$$$$
RDKit 3D
26 25 0 0 0 0 0 0 0 0999 V2000
-2.6821 0.6548 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 0.6601 -0.5679 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4463 0.6454 0.8100 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0733 0.9698 0.7731 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0289 0.0734 -0.0519 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0942 -1.4089 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0845 -0.6202 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2379 2.2936 0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 0.2395 -1.4333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9086 -2.1340 0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1895 0.8299 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 1.4377 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8533 1.5561 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8805 1.4736 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 0.9428 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0330 0.4827 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2909 -1.4857 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9247 -1.8700 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6117 -0.8007 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 -1.1218 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 -1.2648 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4546 2.2464 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9114 -0.0523 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6629 -2.0193 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 1 1 0
8 2 1 0
9 3 1 0
10 4 1 0
11 5 1 0
12 6 1 0
13 1 1 0
14 1 1 0
2 15 1 6
3 16 1 1
4 17 1 1
5 18 1 6
19 6 1 0
20 6 1 0
21 7 1 0
22 8 1 0
23 9 1 0
24 10 1 0
25 11 1 0
26 12 1 0
M END
> <ligand_id> (2455)
SOR_5A06_A_1342
> <dft_energy> (2455)
-432260.6733639049
$$$$
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
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-6.3400 -0.8495 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5801 -1.2354 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
> <ligand_id> (2456)
SP6_2OW9_A_501
> <dft_energy> (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
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-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
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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
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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
> <ligand_id> (2457)
SQZ_5X8I_B_501
> <dft_energy> (2457)
-862175.2444498532
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
-2.8355 -1.3169 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3934 0.4229 -0.5934 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6307 0.8160 1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0408 -0.9334 1.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.3317 -1.2262 0.6965 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9966 -0.1378 -0.9696 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2041 0.0028 -1.6565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 1.0883 -0.0834 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8540 1.6422 0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1678 0.2593 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7713 1.8846 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2597 0.8594 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9066 -2.2520 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4550 -0.3651 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1910 -0.3223 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8832 -0.4602 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0889 1.8445 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 1.8137 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
10 4 1 0
11 10 1 0
12 1 1 0
13 1 1 0
14 1 1 0
15 3 1 0
16 3 1 0
4 17 1 1
6 18 1 6
19 7 1 0
8 20 1 6
21 9 1 0
10 22 1 6
23 11 1 0
M END
> <ligand_id> (2458)
SR1_1Z5N_B_235
> <dft_energy> (2458)
-586952.2324521552
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
-2.8365 -1.3164 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3934 0.4231 -0.5933 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6306 0.8156 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1450 0.4832 1.0725 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0409 -0.9339 1.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0639 -1.2364 0.1136 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3319 -1.2262 0.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9966 -0.1375 -0.9697 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2039 0.0033 -1.6568 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 1.0883 -0.0830 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8542 1.6418 0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9604 -1.8538 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6380 -1.3680 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1764 -1.7088 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1676 0.2585 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7712 1.8841 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2598 0.8586 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9070 -2.2519 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4552 -0.3651 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 -0.3218 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8832 -0.4595 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0891 1.8447 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4363 1.8137 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
10 4 1 0
11 10 1 0
12 1 1 0
13 1 1 0
14 1 1 0
15 3 1 0
16 3 1 0
4 17 1 1
6 18 1 6
19 7 1 0
8 20 1 6
21 9 1 0
10 22 1 6
23 11 1 0
M END
> <ligand_id> (2459)
SR1_2PUN_A_998
> <dft_energy> (2459)
-586949.5408185751
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
-2.8341 -1.3176 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3939 0.4228 -0.5930 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 0.8154 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1450 0.4838 1.0724 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0415 -0.9333 1.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0641 -1.2363 0.1145 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3323 -1.2254 0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 -0.1382 -0.9696 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2034 0.0024 -1.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6660 1.0882 -0.0838 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8533 1.6429 0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7719 1.8838 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2599 0.8601 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9074 -2.2521 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4553 -0.3642 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 -0.3233 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8831 -0.4587 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 1.8439 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4348 1.8156 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
10 4 1 0
11 10 1 0
12 1 1 0
13 1 1 0
14 1 1 0
15 3 1 0
16 3 1 0
4 17 1 1
6 18 1 6
19 7 1 0
8 20 1 6
21 9 1 0
10 22 1 6
23 11 1 0
M END
> <ligand_id> (2460)
SR1_2PYW_A_998
> <dft_energy> (2460)
-586936.8254312553
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
2.8357 1.3168 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3934 -0.4227 -0.5938 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 -0.8168 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1452 -0.4839 1.0722 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0404 0.9332 1.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4548 0.3663 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8833 0.4607 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
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7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
10 4 1 0
11 10 1 0
12 1 1 0
13 1 1 0
14 1 1 0
15 3 1 0
16 3 1 0
4 17 1 1
6 18 1 6
19 7 1 0
8 20 1 6
21 9 1 0
10 22 1 6
23 11 1 0
M END
> <ligand_id> (2461)
SR1_4RY8_D_401
> <dft_energy> (2461)
-586948.790512046
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
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2.8526 -0.3673 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4892 -4.0266 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 2 1 0
6 5 2 0
7 5 1 0
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9 8 2 0
10 8 2 0
11 8 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 17 1 0
19 17 1 0
19 14 1 0
20 19 1 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 2 0
25 24 1 0
26 24 1 0
27 26 2 0
28 27 1 0
29 28 2 0
29 23 1 0
29 20 1 0
30 1 1 0
31 7 1 0
32 1 1 0
2 33 1 1
34 3 1 0
35 3 1 0
36 4 1 0
37 12 1 0
38 12 1 0
13 39 1 6
15 40 1 1
41 16 1 0
17 42 1 1
43 18 1 0
19 44 1 6
45 21 1 0
46 25 1 0
47 25 1 0
48 27 1 0
M END
> <ligand_id> (2462)
SSA_1TKG_A_500
> <dft_energy> (2462)
-1186729.3840830456
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
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-1.4616 2.6659 0.7659 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.6389 1.9536 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4441 -2.7023 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 2 1 0
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7 5 2 0
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10 8 2 0
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12 11 1 0
13 12 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 17 1 0
19 17 1 0
19 14 1 0
20 19 1 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 2 0
25 24 1 0
26 24 1 0
27 26 2 0
28 27 1 0
29 28 2 0
29 23 1 0
29 20 1 0
30 6 1 0
31 1 1 0
32 1 1 0
2 33 1 1
34 3 1 0
35 3 1 0
36 4 1 0
37 12 1 0
38 12 1 0
13 39 1 1
15 40 1 1
41 16 1 0
17 42 1 1
43 18 1 0
19 44 1 6
45 21 1 0
46 25 1 0
47 25 1 0
48 27 1 0
M END
> <ligand_id> (2463)
SSA_3HXW_A_442
> <dft_energy> (2463)
-1186730.6023557691
$$$$
RDKit 3D
48 50 0 0 0 0 0 0 0 0999 V2000
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1.7420 3.6098 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3477 -1.3352 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4485 -2.7011 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 5 2 0
8 7 1 0
9 8 2 0
10 8 2 0
11 8 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 13 1 0
16 15 1 0
17 15 1 0
18 17 1 0
19 17 1 0
19 14 1 0
20 19 1 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 2 0
25 24 1 0
26 24 1 0
27 26 2 0
28 27 1 0
29 28 2 0
29 23 1 0
29 20 1 0
30 1 1 0
31 6 1 0
32 1 1 0
2 33 1 1
34 3 1 0
35 3 1 0
36 4 1 0
37 12 1 0
38 12 1 0
13 39 1 1
15 40 1 1
41 16 1 0
17 42 1 1
43 18 1 0
19 44 1 6
45 21 1 0
46 25 1 0
47 25 1 0
48 27 1 0
M END
> <ligand_id> (2464)
SSA_6H9X_A_501
> <dft_energy> (2464)
-1186726.3681751147
$$$$
RDKit 3D
38 38 0 0 0 0 0 0 0 0999 V2000
2.6061 0.2526 -1.0985 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4849 1.0893 -0.1565 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.0557 2.7976 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 3 1 0
6 2 1 0
7 1 1 0
8 4 1 0
9 8 1 0
5 10 1 6
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 11 1 0
16 12 1 0
17 16 1 0
18 17 2 0
19 17 2 0
20 17 1 0
1 21 1 6
2 22 1 6
23 3 1 0
24 3 1 0
4 25 1 6
26 6 1 0
27 7 1 0
28 8 1 0
29 8 1 0
30 9 1 0
31 10 1 0
32 10 1 0
11 33 1 1
12 34 1 6
35 13 1 0
36 13 1 0
37 14 1 0
38 15 1 0
M CHG 2 5 1 20 -1
M END
> <ligand_id> (2465)
SSD_3L4Z_A_1001
> <dft_energy> (2465)
nan
$$$$
RDKit 3D
38 39 0 0 0 0 0 0 0 0999 V2000
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-2.6175 2.1743 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0513 2.0415 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9031 1.5796 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4528 -0.0898 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4367 0.6720 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8141 0.0698 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 -1.3964 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 2 0
5 4 1 0
6 5 2 0
7 6 1 0
7 2 1 0
8 7 2 0
9 6 1 0
10 9 1 0
11 10 2 0
11 5 1 0
12 11 1 0
13 1 1 0
14 1 2 0
16 15 1 0
1 17 1 1
18 15 1 0
19 18 1 0
19 12 1 0
20 18 1 0
21 20 1 0
21 1 1 0
22 2 1 0
23 3 1 0
24 9 1 0
25 10 1 0
26 12 1 0
27 12 1 0
28 13 1 0
29 15 1 0
30 15 1 0
31 16 1 0
18 32 1 1
33 19 1 0
34 19 1 0
35 20 1 0
36 20 1 0
37 21 1 0
38 21 1 0
M CHG 2 17 -1 19 1
M END
> <ligand_id> (2466)
SSI_3OZG_D_232
> <dft_energy> (2466)
-857667.6155953297
$$$$
RDKit 3D
40 42 0 0 0 0 0 0 0 0999 V2000
6.8200 -1.1254 1.2270 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8768 -0.5504 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1148 -0.0854 -0.1305 F 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0358 -0.0275 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2544 2.2793 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 2.8234 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0325 -3.3762 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3419 -1.6782 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
5 2 1 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 6 1 0
12 9 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
18 13 1 0
19 17 1 0
20 19 2 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 2 0
24 19 1 0
25 21 1 0
26 25 2 0
27 25 1 0
28 7 1 0
29 8 1 0
30 10 1 0
31 11 1 0
32 12 1 0
33 15 1 0
34 18 1 0
35 20 1 0
36 22 1 0
37 23 1 0
38 24 1 0
39 27 1 0
40 27 1 0
M END
> <ligand_id> (2467)
STJ_3K5V_A_1
> <dft_energy> (2467)
-855744.3575523847
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
3.9231 -1.1387 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4619 0.1425 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6120 1.2392 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2350 1.0645 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6850 -0.2151 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1427 0.2176 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0106 1.3126 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3801 1.1476 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9278 -0.1296 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2701 -0.3452 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0803 -1.9319 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7375 0.4985 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0582 2.4927 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2913 -3.0174 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 12 1 0
16 3 1 0
17 1 1 0
18 2 1 0
19 4 1 0
20 6 1 0
21 7 1 0
22 8 1 0
23 10 1 0
24 11 1 0
25 13 1 0
26 14 1 0
27 15 1 0
28 16 1 0
29 17 1 0
M END
> <ligand_id> (2468)
STL_1CGZ_A_390
> <dft_energy> (2468)
-481246.4059461172
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
3.6114 1.2394 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4618 0.1432 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9235 -1.1383 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5499 -1.3143 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6851 -0.2157 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 1.0641 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2559 -0.4663 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 0.4598 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1426 0.2170 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0100 1.3118 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3796 1.1472 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9278 -0.1292 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 -1.2328 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7137 -1.0591 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2702 -0.3444 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7886 -2.1895 0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0926 2.5120 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5351 0.2625 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1414 -2.3166 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6155 1.9444 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0313 2.0108 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5171 -2.2178 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0809 -1.9315 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7372 0.4991 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2925 -3.0167 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0571 2.4935 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 13 2 0
14 9 1 0
15 12 1 0
16 3 1 0
17 1 1 0
18 2 1 0
19 4 1 0
20 6 1 0
21 7 1 0
22 8 1 0
23 10 1 0
24 11 1 0
25 13 1 0
26 14 1 0
27 15 1 0
28 16 1 0
29 17 1 0
M END
> <ligand_id> (2469)
STL_3CKL_B_501
> <dft_energy> (2469)
-481245.22557693947
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
-3.6119 -1.2393 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9233 1.1387 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6851 0.2152 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2349 -1.0645 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1427 -0.2174 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7134 1.0598 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0791 1.2339 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9279 0.1295 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3801 -1.1480 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0105 -1.3129 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2702 0.3451 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0804 1.9329 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5164 2.2197 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0321 -2.0122 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 -2.3127 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7375 -0.4990 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0580 -2.4930 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 7 2 0
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10 9 2 0
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12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 12 1 0
16 3 1 0
17 1 1 0
18 2 1 0
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20 6 1 0
21 7 1 0
22 8 1 0
23 10 1 0
24 11 1 0
25 13 1 0
26 14 1 0
27 15 1 0
28 16 1 0
29 17 1 0
M END
> <ligand_id> (2470)
STL_4PP6_B_601
> <dft_energy> (2470)
-481245.9169879819
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
1.8323 1.2941 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0195 1.2649 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4257 0.0840 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6483 -1.0626 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4488 -1.0292 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6498 -2.2484 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2967 0.6883 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4932 0.7480 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7653 -0.2160 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1140 2.3069 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
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17 1 1 0
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22 8 1 0
23 10 1 0
24 11 1 0
25 13 1 0
26 14 1 0
27 15 1 0
28 16 1 0
29 17 1 0
M END
> <ligand_id> (2471)
STL_4Q93_A_401
> <dft_energy> (2471)
-481244.30937178957
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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4.0784 1.2340 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9278 0.1300 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0113 -1.3136 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0794 1.9319 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5151 2.2203 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6019 -2.3138 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7378 -0.4974 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 8 1 0
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13 12 1 0
14 13 2 0
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17 1 1 0
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23 10 1 0
24 11 1 0
25 13 1 0
26 14 1 0
27 15 1 0
28 16 1 0
29 17 1 0
M END
> <ligand_id> (2472)
STL_4QOH_A_302
> <dft_energy> (2472)
-481246.078114377
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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3.0102 1.3126 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3797 1.1482 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9279 -0.1292 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5998 2.3123 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0315 2.0126 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5171 -2.2197 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 -1.9336 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7374 0.4999 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2929 -3.0169 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0570 2.4938 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 5 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 12 1 0
16 3 1 0
17 1 1 0
18 2 1 0
19 4 1 0
20 6 1 0
21 7 1 0
22 8 1 0
23 10 1 0
24 11 1 0
25 13 1 0
26 14 1 0
27 15 1 0
28 16 1 0
29 17 1 0
M END
> <ligand_id> (2473)
STL_5U90_B_602
> <dft_energy> (2473)
-481246.23803280713
$$$$
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
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-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
> <ligand_id> (2474)
STR_1A28_B_2
> <dft_energy> (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
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-4.6246 1.6793 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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3 2 1 0
4 3 2 0
5 3 1 0
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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
> <ligand_id> (2475)
STR_1MRQ_A_501
> <dft_energy> (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
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-1.5356 1.5054 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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2.1678 0.6362 -1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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2.0868 -2.2073 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
> <ligand_id> (2476)
STR_2AA6_A_401
> <dft_energy> (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
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-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
> <ligand_id> (2477)
STR_4J6C_B_503
> <dft_energy> (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
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0.9256 2.1555 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1267 1.0195 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2374 -1.6384 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0924 -2.3901 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2039 0.8560 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (2478)
STR_4L1X_A_402
> <dft_energy> (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
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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
> <ligand_id> (2479)
STR_4LTW_A_301
> <dft_energy> (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
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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
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3.6745 -1.6403 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5745 0.2574 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
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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
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-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
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5.4693 1.7181 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 6 1 0
11 1 1 0
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14 13 1 0
15 14 1 0
15 9 1 0
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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
> <ligand_id> (2480)
STR_6F88_B_502
> <dft_energy> (2480)
-608338.6997580902
$$$$
RDKit 3D
53 56 0 0 0 0 0 0 0 0999 V2000
2.8791 1.6127 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3871 1.6013 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9931 0.3146 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0973 0.2598 1.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1613 -0.8666 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9099 -0.8471 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2013 -2.1273 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8191 -2.1688 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7170 0.3346 0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1613 0.4340 -0.4534 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.8568 2.4471 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8215 0.3121 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2377 1.6373 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3544 2.4646 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2474 -0.5506 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1675 0.4668 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4935 -0.0565 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8702 1.6507 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4709 1.7185 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 1 1 0
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11 20 1 6
21 18 1 0
22 21 2 0
23 21 1 0
24 1 1 0
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9 33 1 6
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35 12 1 0
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37 13 1 0
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15 39 1 1
40 16 1 0
41 16 1 0
42 17 1 0
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18 44 1 1
45 19 1 0
46 19 1 0
47 19 1 0
48 20 1 0
49 20 1 0
50 20 1 0
51 23 1 0
52 23 1 0
53 23 1 0
M END
> <ligand_id> (2481)
STR_6HGK_A_401
> <dft_energy> (2481)
-608339.7164183339
$$$$
RDKit 3D
33 33 0 0 0 0 0 0 0 0999 V2000
0.5657 2.2133 0.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.3530 0.7860 0.2512 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.6840 -1.5024 0.0007 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0442 -2.6176 0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0666 -0.1970 0.5785 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.3886 2.4029 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6439 1.1096 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 0.7855 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 2.6488 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6534 -0.5662 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5103 -1.8757 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 -0.6532 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8212 0.8642 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5110 -1.5036 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5170 -2.8940 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 -0.2068 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7019 -1.2071 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0232 1.0565 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4092 1.0018 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2213 2.2001 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 6 1 0
8 5 1 0
9 8 1 0
10 9 1 0
11 9 1 0
11 2 1 0
12 11 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 1 0
18 17 2 0
19 1 1 0
2 20 1 6
3 21 1 1
22 4 1 0
5 23 1 6
24 6 1 0
25 6 1 0
26 7 1 0
9 27 1 6
28 10 1 0
11 29 1 1
30 12 1 0
31 16 1 0
32 16 1 0
33 16 1 0
M END
> <ligand_id> (2482)
STZ_2W4X_A_1591
> <dft_energy> (2482)
-630850.5265733657
$$$$
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
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-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
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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
> <ligand_id> (2483)
SX7_3DK3_A_1
> <dft_energy> (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
> <ligand_id> (2484)
SX8_3DKF_A_1
> <dft_energy> (2484)
-926173.842639008
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
-2.7037 1.7779 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 0.6433 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1015 -0.4282 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4907 -0.1419 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8574 0.2776 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4437 -1.0517 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 -1.3610 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4239 -2.6181 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 -3.7036 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0726 1.3141 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4217 1.0161 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4439 1.9358 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0983 3.3006 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8501 -0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 -0.6142 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9999 -1.1024 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7599 0.4324 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7600 0.4387 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1028 -3.7052 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 -4.5955 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 -3.7037 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2958 2.3264 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5246 3.5664 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0428 3.8424 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5258 3.5657 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6596 0.2216 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 2 1 0
6 5 2 0
7 6 1 0
8 7 1 0
9 8 1 0
10 5 1 0
11 10 2 0
12 11 1 0
13 12 1 0
14 11 1 0
14 7 2 0
15 14 1 0
16 4 1 0
17 4 1 0
18 4 1 0
19 6 1 0
20 9 1 0
21 9 1 0
22 9 1 0
23 10 1 0
24 13 1 0
25 13 1 0
26 13 1 0
27 15 1 0
M END
> <ligand_id> (2485)
SYR_1WB5_A_2086
> <dft_energy> (2485)
-479992.5481450352
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
-2.4683 -1.1023 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8414 -0.9443 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4247 0.2641 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9118 0.4289 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5915 1.3234 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2212 1.1766 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6380 -0.0434 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1767 -0.1512 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 0.9252 -0.0673 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 0.8227 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6558 1.9934 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0294 1.9216 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6793 0.6902 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9462 -0.4719 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5520 -0.4188 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7552 -1.6370 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 -2.7722 0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3873 -1.3951 0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0555 -2.0502 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4703 -1.7743 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1994 1.3832 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4035 -0.3725 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2710 0.4128 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0289 2.2722 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5722 1.9953 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1392 2.9379 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6139 2.8280 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7582 0.6519 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4209 -1.4394 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 -2.2121 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 3 2 0
6 5 1 0
7 6 2 0
7 1 1 0
8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
16 15 1 0
17 16 2 0
18 16 1 0
18 8 1 0
19 1 1 0
20 2 1 0
21 4 1 0
22 4 1 0
23 4 1 0
24 5 1 0
25 6 1 0
26 11 1 0
27 12 1 0
28 13 1 0
29 14 1 0
30 18 1 0
M END
> <ligand_id> (2486)
SZ5_4UHG_A_2165
> <dft_energy> (2486)
-479502.1290018788
$$$$
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
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2.0293 0.6720 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6628 1.1422 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
> <ligand_id> (2487)
SZC_5FP0_A_1549
> <dft_energy> (2487)
-1097081.674508501
$$$$
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
0.3688 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0767 1.6866 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3206 1.3320 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5099 -0.0236 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2664 -0.5772 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9204 -1.8623 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3318 -1.1114 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9364 1.1063 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.1408 2.0230 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3810 -0.5270 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7301 -3.0627 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4760 0.0425 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4760 0.0426 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 1.5414 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
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5 1 2 0
6 5 1 0
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9 1 1 0
10 9 1 0
11 10 1 0
12 3 1 0
13 4 1 0
14 7 1 0
15 11 1 0
16 11 1 0
17 11 1 0
M END
> <ligand_id> (2488)
SZL_5ANE_A_1299
> <dft_energy> (2488)
-330605.092823207
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
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-3.2947 0.9146 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 -0.8339 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7922 2.4874 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 1 0
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13 8 1 0
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15 14 1 0
16 15 1 0
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18 17 1 0
19 17 2 0
20 6 1 0
21 7 1 0
22 9 1 0
23 10 1 0
24 12 1 0
25 13 1 0
26 14 1 0
27 14 1 0
15 28 1 1
29 18 1 0
30 16 1 0
31 16 1 0
M END
> <ligand_id> (2489)
T11_3D6U_A_315
> <dft_energy> (2489)
-653430.4152393184
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
4.5869 -1.9254 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9919 1.2890 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2393 -2.0880 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0657 0.3671 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9370 -0.7517 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2512 1.6529 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2641 2.6249 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9294 2.2709 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 0.9255 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2634 -1.1084 1.2580 F 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8788 0.3146 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 -0.0552 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8430 0.5389 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4988 0.5338 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1330 1.5681 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.2626 -2.7663 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0823 2.3546 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7741 -3.0567 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2951 1.9245 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5435 3.6671 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1709 3.0369 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2682 -1.0980 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1729 -0.6248 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0
4 2 1 0
7 6 2 0
8 7 1 0
9 8 2 0
10 5 1 0
11 5 1 0
12 5 1 0
13 6 1 0
13 5 1 0
14 13 2 0
14 9 1 0
15 9 1 0
15 2 2 0
16 4 1 0
17 16 2 0
18 16 1 0
18 1 1 0
19 15 1 0
20 19 1 0
20 4 2 0
20 3 1 0
21 1 1 0
22 2 1 0
23 3 1 0
24 6 1 0
25 7 1 0
26 8 1 0
27 14 1 0
28 18 1 0
M END
> <ligand_id> (2490)
T21_4Y59_A_200
> <dft_energy> (2490)
-654979.3382826026
$$$$
RDKit 3D
46 48 0 0 0 0 0 0 0 0999 V2000
-0.0935 3.0083 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5278 -0.8891 0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0159 2.1478 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8674 3.8007 1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6251 -3.9736 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2854 1.2582 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4512 2.0541 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7996 1.2731 -0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.7993 3.4036 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8554 -1.4359 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4299 -5.4557 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9505 0.5771 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 2.6904 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
6 1 2 0
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8 1 1 0
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10 6 1 0
11 2 2 0
12 11 1 0
13 12 2 0
13 10 1 0
14 13 1 0
15 14 2 0
15 2 1 0
16 15 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 16 1 0
21 20 1 0
22 21 2 0
22 17 1 0
24 23 3 0
24 17 1 0
26 25 2 0
26 3 1 0
28 25 1 0
28 27 3 0
29 4 1 0
30 7 1 0
31 7 1 0
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33 8 1 0
34 9 1 0
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36 9 1 0
37 10 1 0
38 11 1 0
39 12 1 0
40 16 1 0
41 18 1 0
42 19 1 0
43 21 1 0
44 22 1 0
45 25 1 0
46 26 1 0
M END
> <ligand_id> (2491)
T27_4G1Q_A_601
> <dft_energy> (2491)
-739538.117329388
$$$$
RDKit 3D
32 31 0 0 0 0 0 0 0 0999 V2000
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9 8 1 0
10 9 1 0
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13 12 1 0
14 9 1 0
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16 5 1 0
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18 6 1 0
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20 7 1 0
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22 8 1 0
23 8 1 0
24 10 1 0
25 10 1 0
26 11 1 0
27 12 1 0
28 12 1 0
29 13 1 0
30 14 1 0
31 14 1 0
32 15 1 0
M CHG 2 4 -1 8 1
M END
> <ligand_id> (2492)
T3A_2R46_B_7066
> <dft_energy> (2492)
-741586.0497477117
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
5.7691 -1.6029 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4894 -0.8328 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3268 -1.2524 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1505 -0.5283 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 0.6533 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2594 1.1073 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4167 0.3658 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5257 0.8297 -0.9814 F 0 0 0 0 0 0 0 0 0 0 0 0
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9 5 1 0
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12 11 1 0
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14 13 1 0
15 14 1 0
15 10 1 0
16 14 2 0
17 16 1 0
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19 13 1 0
20 19 2 0
21 12 1 0
22 1 1 0
23 1 1 0
24 1 1 0
25 3 1 0
26 4 1 0
27 6 1 0
28 9 1 0
29 11 1 0
30 15 1 0
31 16 1 0
32 17 1 0
33 18 1 0
34 21 1 0
35 21 1 0
36 21 1 0
M END
> <ligand_id> (2493)
T5J_5ALJ_A_1552
> <dft_energy> (2493)
-591150.8442829166
$$$$
RDKit 3D
36 39 0 0 0 0 0 0 0 0999 V2000
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3 2 2 0
4 2 1 0
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6 5 1 0
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8 7 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 6 1 0
12 11 1 0
13 5 1 0
13 3 1 0
14 13 1 0
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15 14 1 0
16 15 1 0
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18 16 1 0
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20 19 1 0
21 19 1 0
22 21 2 0
22 17 1 0
23 22 1 0
24 1 1 0
25 1 1 0
26 7 1 0
27 8 1 0
28 9 1 0
29 10 1 0
30 15 1 0
31 15 1 0
32 17 1 0
33 18 1 0
34 20 1 0
35 21 1 0
36 23 1 0
M END
> <ligand_id> (2494)
T62_4CWO_A_1226
> <dft_energy> (2494)
-654179.1982156412
$$$$
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
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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
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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
> <ligand_id> (2495)
T68_3ZCU_A_998
> <dft_energy> (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
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-6.8272 -0.5018 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
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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
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-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
> <ligand_id> (2496)
T6E_4AT4_A_1839
> <dft_energy> (2496)
-1203365.9609071938
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
0.3297 -1.7187 0.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1866 -0.9284 -0.5004 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2894 -0.5121 -0.5759 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1412 -1.6258 -0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 0.4417 0.5947 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9131 0.8988 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6422 1.6392 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 1.2325 0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0732 0.3357 -0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9361 0.9158 -1.7572 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5533 -0.0113 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7396 -0.4983 1.0904 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 -1.6843 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4511 -1.5070 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4843 -0.0016 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7824 -2.2250 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4052 -0.1034 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4529 0.1584 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7709 2.2944 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8611 2.1981 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4347 1.7430 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1550 0.8932 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8858 -0.7900 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3746 0.1593 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 8 1 0
9 2 1 0
9 10 1 6
11 9 1 0
12 11 1 0
13 1 1 0
2 14 1 6
3 15 1 6
16 4 1 0
5 17 1 1
18 6 1 0
19 7 1 0
20 7 1 0
21 10 1 0
22 11 1 0
23 11 1 0
24 12 1 0
M END
> <ligand_id> (2497)
T6T_5CI5_B_501
> <dft_energy> (2497)
-431515.3544315713
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
0.3299 1.7187 -0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1868 0.9283 0.5004 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2893 0.5122 0.5759 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1409 1.6261 0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5874 -0.4415 -0.5947 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.6425 -1.6390 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -1.2324 -0.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 -0.3361 0.4931 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9356 -0.9164 1.7568 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5534 0.0107 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7401 0.4989 -1.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2552 1.6851 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 1.5067 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 0.0017 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7818 2.2253 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 0.1038 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4531 -0.1581 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 -2.2938 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8613 -2.1982 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4340 -1.7438 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1546 -0.8943 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 0.7885 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 -0.1581 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 8 1 0
9 2 1 0
9 10 1 1
11 9 1 0
12 11 1 0
13 1 1 0
2 14 1 1
3 15 1 1
16 4 1 0
5 17 1 6
18 6 1 0
19 7 1 0
20 7 1 0
21 10 1 0
22 11 1 0
23 11 1 0
24 12 1 0
M END
> <ligand_id> (2498)
T6T_5DKV_A_401
> <dft_energy> (2498)
-431509.54253860255
$$$$
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
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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
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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
> <ligand_id> (2499)
T75_6ANL_A_401
> <dft_energy> (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
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-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
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-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
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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
> <ligand_id> (2500)
T9N_4BCN_A_1299
> <dft_energy> (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
> <ligand_id> (2501)
TB7_4AQH_A_1380
> <dft_energy> (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
> <ligand_id> (2502)
TBN_3UQ9_A_400
> <dft_energy> (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
> <ligand_id> (2503)
TBN_5F7X_C_301
> <dft_energy> (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
> <ligand_id> (2504)
TBN_5TBV_A_301
> <dft_energy> (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
> <ligand_id> (2505)
TBN_6G38_A_800
> <dft_energy> (2505)
-594981.4747611858
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
-0.2477 3.8342 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 2.3958 0.0231 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3528 1.1241 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 1.4361 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5177 0.4244 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8784 0.7471 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8205 -0.2559 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4360 -1.5962 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1010 -1.9309 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1301 -0.9279 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7157 -1.2762 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2458 -2.3914 -0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1338 -0.1544 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 -0.3952 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2406 -0.5158 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5837 -0.3500 -2.3514 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5955 -0.7879 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2634 -0.9525 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5897 -0.8414 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2350 -0.5682 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5729 -0.4523 2.3460 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8619 3.8116 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8708 3.7941 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3919 4.7106 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1606 1.7880 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8707 -0.0032 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1884 -2.3701 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7727 -2.9593 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1046 -0.8732 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3194 -1.1709 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0944 -0.9686 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
10 9 1 0
10 5 1 0
11 10 2 0
12 11 1 0
13 11 1 0
13 3 1 0
14 13 1 0
15 14 2 0
16 15 1 0
17 15 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 14 1 0
21 20 1 0
22 1 1 0
23 1 1 0
24 1 1 0
25 6 1 0
26 7 1 0
27 8 1 0
28 9 1 0
29 17 1 0
30 18 1 0
31 19 1 0
M CHG 2 2 1 12 -1
M END
> <ligand_id> (2506)
TC8_3G3N_A_3
> <dft_energy> (2506)
-854021.8015204172
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
-2.1382 -1.4187 -0.2294 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1833 -0.0982 0.3711 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0206 0.8287 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2516 0.0495 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6074 0.4928 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4089 -0.6740 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2212 1.7417 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 -1.3128 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5731 -1.7559 0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 -0.6065 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5969 1.8002 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3744 0.6423 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9474 -2.1678 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4739 0.5834 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9819 0.5186 -1.1160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9717 1.3337 0.9585 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2090 -1.3206 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7776 1.7900 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1588 -0.2143 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9758 1.7069 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2038 1.1722 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6261 2.6404 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8608 -2.7167 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3962 -1.5018 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0920 2.7583 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4508 0.7301 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8654 -3.0385 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0906 -2.5359 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 2 0
7 5 1 0
8 4 2 0
9 8 1 0
9 6 1 0
10 6 1 0
11 7 2 0
12 11 1 0
12 10 2 0
13 8 1 0
13 1 1 0
14 2 1 0
15 14 2 0
16 14 1 0
17 1 1 0
18 16 1 0
2 19 1 1
20 3 1 0
21 3 1 0
22 7 1 0
23 9 1 0
24 10 1 0
25 11 1 0
26 12 1 0
27 13 1 0
28 13 1 0
M END
> <ligand_id> (2507)
TCR_5FBK_A_601
> <dft_energy> (2507)
-454939.07702388323
$$$$
RDKit 3D
45 46 0 0 0 0 0 0 0 0999 V2000
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-4.7828 -1.0635 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3189 0.8007 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8187 2.3008 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8767 1.6947 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3110 3.1099 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6434 2.5034 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 4 2 0
12 11 1 0
13 12 2 0
13 2 1 0
14 13 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 15 1 0
21 20 1 0
22 1 1 0
23 3 1 0
24 5 1 0
25 5 1 0
26 6 1 0
27 6 1 0
28 7 1 0
29 7 1 0
30 8 1 0
31 8 1 0
32 9 1 0
33 9 1 0
34 10 1 0
35 10 1 0
36 10 1 0
37 11 1 0
38 12 1 0
39 16 1 0
40 17 1 0
41 18 1 0
42 19 1 0
43 21 1 0
44 21 1 0
45 21 1 0
M END
> <ligand_id> (2508)
TCU_2X23_A_1271
> <dft_energy> (2508)
-558198.0732328879
$$$$
RDKit 3D
45 46 0 0 0 0 0 0 0 0999 V2000
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4.3290 3.1154 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8732 1.7121 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6550 2.5266 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 4 2 0
12 11 1 0
13 12 2 0
13 2 1 0
14 13 1 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 15 1 0
21 20 1 0
22 1 1 0
23 3 1 0
24 5 1 0
25 5 1 0
26 6 1 0
27 6 1 0
28 7 1 0
29 7 1 0
30 8 1 0
31 8 1 0
32 9 1 0
33 9 1 0
34 10 1 0
35 10 1 0
36 10 1 0
37 11 1 0
38 12 1 0
39 16 1 0
40 17 1 0
41 18 1 0
42 19 1 0
43 21 1 0
44 21 1 0
45 21 1 0
M END
> <ligand_id> (2509)
TCU_4BNM_C_1258
> <dft_energy> (2509)
-558199.1640697782
$$$$
RDKit 3D
45 45 0 0 0 0 0 0 0 0999 V2000
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3 2 1 0
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10 9 1 0
11 9 1 0
12 11 1 0
13 1 1 0
14 13 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 18 1 0
21 20 1 0
21 13 1 0
22 20 1 0
23 22 1 0
24 2 1 0
25 2 1 0
5 26 1 6
27 6 1 0
7 28 1 6
29 8 1 0
9 30 1 1
31 10 1 0
32 11 1 0
33 11 1 0
34 12 1 0
13 35 1 1
14 36 1 1
37 15 1 0
16 38 1 6
39 17 1 0
18 40 1 1
41 19 1 0
20 42 1 6
43 22 1 0
44 22 1 0
45 23 1 0
M END
> <ligand_id> (2510)
TEU_4H8V_A_602
> <dft_energy> (2510)
-815028.8703050013
$$$$
RDKit 3D
27 27 0 0 0 0 0 0 0 0999 V2000
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26 12 1 0
27 12 1 0
M END
> <ligand_id> (2511)
TFM_1K2U_A_1820
> <dft_energy> (2511)
-750204.0043756936
$$$$
RDKit 3D
29 29 0 0 0 0 0 0 0 0999 V2000
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17 15 1 0
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24 12 1 0
25 12 1 0
13 26 1 6
27 17 1 0
28 14 1 0
29 14 1 0
M END
> <ligand_id> (2512)
TFQ_3D6V_A_400
> <dft_energy> (2512)
-584715.0981744869
$$$$
RDKit 3D
45 47 0 0 0 0 0 0 0 0999 V2000
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1.0570 0.4692 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5610 -0.0159 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2185 0.1375 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4022 -0.2858 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0501 -2.0161 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1565 -1.2761 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7042 -1.9830 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4276 -2.3332 2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 -3.3438 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3525 -0.4927 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0223 -1.2792 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6216 -1.2432 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3975 0.8898 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4728 -2.8232 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5430 3.6601 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1135 3.7613 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2742 4.5227 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 6 1 0
7 3 1 0
8 7 1 0
9 8 1 0
9 1 1 0
10 9 1 0
11 10 1 0
12 11 2 0
11 13 1 6
14 11 1 0
15 14 2 0
16 14 1 0
17 15 1 0
18 17 2 0
19 18 1 0
19 16 2 0
20 1 1 0
21 20 2 0
22 20 1 0
23 22 1 0
1 24 1 1
2 25 1 1
3 26 1 6
27 4 1 0
28 4 1 0
29 4 1 0
30 5 1 0
31 5 1 0
32 6 1 0
33 6 1 0
7 34 1 6
35 8 1 0
36 8 1 0
9 37 1 1
38 15 1 0
39 16 1 0
40 17 1 0
41 18 1 0
42 19 1 0
43 23 1 0
44 23 1 0
45 23 1 0
M CHG 2 3 1 13 -1
M END
> <ligand_id> (2513)
TGN_2AJX_L_501
> <dft_energy> (2513)
-876034.4089181022
$$$$
RDKit 3D
23 22 0 0 0 0 0 0 0 0999 V2000
2.8791 0.6332 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7399 -0.0067 0.6099 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6510 -1.3756 0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4557 0.7557 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0191 1.5835 1.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2498 0.5022 -1.0093 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3873 -0.3629 -1.8981 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7091 0.0377 -0.6900 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4231 1.0144 0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6826 -1.2993 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 -1.2153 1.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7975 0.0899 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6703 0.5813 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0001 1.6713 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9431 0.1009 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 -1.7547 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3483 1.4736 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8949 -1.0183 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2274 -0.1251 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8103 1.4798 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2068 -2.0656 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7135 -1.6012 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3830 -0.6059 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
5 4 2 0
6 4 1 0
7 6 1 0
8 6 1 0
9 8 1 0
10 8 1 0
11 10 1 0
12 1 1 0
13 1 1 0
14 1 1 0
2 15 1 1
16 3 1 0
6 17 1 6
18 7 1 0
8 19 1 6
20 9 1 0
21 10 1 0
22 10 1 0
23 11 1 0
M END
> <ligand_id> (2514)
TGS_4YTS_B_403
> <dft_energy> (2514)
-384266.0763211519
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
2.8570 -2.0705 0.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1835 -1.3233 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 0.1541 -0.8373 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3705 0.2906 -1.1305 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9853 0.7467 0.5719 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4670 2.0706 0.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5795 0.7680 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7103 0.9467 -0.0807 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6433 0.4274 0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 -0.9209 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 -1.7137 0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1503 -1.3150 0.2711 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2940 -0.5445 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3905 -1.0511 0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9958 0.8620 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1497 1.7832 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7117 1.2599 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8883 -2.0839 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7265 -1.7421 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2720 -1.3732 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3133 0.7341 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6593 0.1038 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3669 2.0746 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 1.5911 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3622 -0.1803 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6177 2.0188 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2998 -2.3055 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7404 1.4319 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8011 1.7751 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8108 2.7971 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 2.2926 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
8 4 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 2 0
17 9 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 6
5 22 1 1
23 6 1 0
24 7 1 0
25 7 1 0
8 26 1 6
27 12 1 0
28 16 1 0
29 16 1 0
30 16 1 0
31 17 1 0
M END
> <ligand_id> (2515)
THM_1G0R_B_2539
> <dft_energy> (2515)
-549545.1147813068
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
2.8568 2.0695 -0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 1.3254 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7594 -0.1526 0.8368 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3715 -0.2900 1.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9850 -0.7482 -0.5712 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4654 -2.0725 -0.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5791 -0.7692 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 -0.9466 0.0825 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6431 -0.4271 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 0.9212 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0587 1.7144 -0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1501 1.3154 -0.2690 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 0.5448 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3903 1.0514 -0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9957 -0.8622 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 -1.7838 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7116 -1.2600 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8881 2.0842 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7259 1.7464 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2717 1.3759 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3150 -0.7303 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6595 -0.1071 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3653 -2.0767 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4633 -1.5928 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3620 0.1789 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 -2.0184 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2992 2.3062 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7380 -1.4380 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8037 -1.7688 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8115 -2.7994 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4535 -2.2930 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
8 4 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 2 0
17 9 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 1
5 22 1 6
23 6 1 0
24 7 1 0
25 7 1 0
8 26 1 1
27 12 1 0
28 16 1 0
29 16 1 0
30 16 1 0
31 17 1 0
M END
> <ligand_id> (2516)
THM_1KIM_A_1
> <dft_energy> (2516)
-549545.0882343568
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
-2.8560 -2.0710 -0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7583 0.1539 0.8377 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.5801 0.7679 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 0.9476 0.0800 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6432 0.4280 -0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8382 -0.9202 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1499 -1.3148 -0.2714 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2937 -0.5447 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3902 -1.0513 -0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9957 0.8619 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 1.7826 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7117 1.2603 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8875 -2.0842 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3135 0.7333 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6593 0.1020 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3680 2.0726 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4662 1.5911 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 -0.1802 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 2.0199 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 -2.3055 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7379 1.4332 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8036 1.7712 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8115 2.7974 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4537 2.2930 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
8 4 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 2 0
17 9 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 1
5 22 1 6
23 6 1 0
24 7 1 0
25 7 1 0
8 26 1 1
27 12 1 0
28 16 1 0
29 16 1 0
30 16 1 0
31 17 1 0
M END
> <ligand_id> (2517)
THM_1P6X_B_702
> <dft_energy> (2517)
-549545.2548266615
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
2.8568 -2.0698 0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1837 -1.3247 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7595 0.1531 -0.8366 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3716 0.2902 -1.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9848 0.7476 0.5719 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4664 2.0716 0.5327 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5786 0.7695 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7104 0.9468 -0.0827 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6432 0.4272 0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 -0.9210 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0587 -1.7140 0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2939 -0.5448 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3904 -1.0513 0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1501 1.7834 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7118 1.2599 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8881 -2.0840 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 -1.7450 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 -1.3749 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3150 0.7316 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6584 0.1056 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3668 2.0751 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 1.5933 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3609 -0.1783 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6174 2.0186 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 -2.3060 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8116 2.7977 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7417 1.4333 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8007 1.7737 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4537 2.2927 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
8 4 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 2 0
17 9 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 6
5 22 1 1
23 6 1 0
24 7 1 0
25 7 1 0
8 26 1 6
27 12 1 0
28 16 1 0
29 16 1 0
30 16 1 0
31 17 1 0
M END
> <ligand_id> (2518)
THM_1W2G_B_1210
> <dft_energy> (2518)
-549545.0995301042
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
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0.6431 0.4275 -0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.1498 -1.3153 -0.2692 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2936 -0.5450 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9958 0.8622 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1502 1.7835 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7118 1.2603 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6172 2.0189 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 -2.3061 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8125 2.8008 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7331 1.4427 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8088 1.7612 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4538 2.2934 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
8 4 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 2 0
17 9 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 1
5 22 1 6
23 6 1 0
24 7 1 0
25 7 1 0
8 26 1 1
27 12 1 0
28 16 1 0
29 16 1 0
30 16 1 0
31 17 1 0
M END
> <ligand_id> (2519)
THM_2B8T_A_4970
> <dft_energy> (2519)
-549543.000960505
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
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0.7104 -0.9469 0.0811 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6432 -0.4276 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7117 -1.2602 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 2.0839 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7250 1.7441 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2711 1.3748 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3135 -0.7323 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6594 -0.1045 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3674 -2.0744 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4649 -1.5924 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3623 0.1791 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 -2.0189 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2992 2.3057 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7369 -1.4363 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8046 -1.7691 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8114 -2.7987 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4535 -2.2930 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
8 4 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 2 0
17 9 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 1
5 22 1 6
23 6 1 0
24 7 1 0
25 7 1 0
8 26 1 1
27 12 1 0
28 16 1 0
29 16 1 0
30 16 1 0
31 17 1 0
M END
> <ligand_id> (2520)
THM_2QQ0_A_501
> <dft_energy> (2520)
-549541.9754505898
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
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-3.1819 -1.3258 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7586 0.1523 0.8374 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3706 0.2902 1.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9854 0.7476 -0.5705 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4672 2.0715 -0.5301 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 0.7700 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7104 0.9471 0.0820 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6431 0.4277 -0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8381 -0.9207 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 -1.7135 -0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1499 -1.3152 -0.2696 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2937 -0.5450 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 -1.0520 -0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9958 0.8622 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1501 1.7835 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7118 1.2604 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8879 -2.0839 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7233 -1.7466 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2702 -1.3767 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3139 0.7299 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6595 0.1058 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3666 2.0748 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4651 1.5942 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 -0.1775 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 2.0189 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 -2.3061 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 2.7984 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7404 1.4350 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8019 1.7718 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4538 2.2934 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
8 4 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 2 0
17 9 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 1
5 22 1 6
23 6 1 0
24 7 1 0
25 7 1 0
8 26 1 1
27 12 1 0
28 16 1 0
29 16 1 0
30 16 1 0
31 17 1 0
M END
> <ligand_id> (2521)
THM_2Z1A_A_6510
> <dft_energy> (2521)
-549540.4668265013
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
2.8564 2.0706 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 1.3235 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7590 -0.1546 0.8372 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3711 -0.2935 1.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9854 -0.7460 -0.5725 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4665 -2.0702 -0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5795 -0.7663 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 -0.9471 0.0800 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6430 -0.4273 -0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 0.9209 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0586 1.7142 -0.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1502 1.3150 -0.2711 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2939 0.5444 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3904 1.0507 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9955 -0.8619 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1494 -1.7830 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7114 -1.2597 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8878 2.0847 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7232 1.7417 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 1.3744 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3148 -0.7341 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6595 -0.1029 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3671 -2.0746 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -1.5882 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3622 0.1828 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 -2.0196 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 2.3055 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8104 -2.7953 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7448 -1.4269 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7966 -1.7814 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4531 -2.2922 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
8 4 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 2 0
17 9 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 1
5 22 1 6
23 6 1 0
24 7 1 0
25 7 1 0
8 26 1 1
27 12 1 0
28 16 1 0
29 16 1 0
30 16 1 0
31 17 1 0
M END
> <ligand_id> (2522)
THM_3H5Q_A_434
> <dft_energy> (2522)
-549544.5102549226
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
2.8568 2.0696 -0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1835 1.3249 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7595 -0.1531 0.8367 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3716 -0.2904 1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9850 -0.7480 -0.5717 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4653 -2.0724 -0.5320 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5790 -0.7686 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 -0.9465 0.0821 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6431 -0.4270 -0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 0.9214 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0586 1.7145 -0.4441 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1502 1.3155 -0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2939 0.5447 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3905 1.0509 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9957 -0.8622 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1497 -1.7836 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7116 -1.2599 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 2.0843 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 1.7454 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2720 1.3752 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3151 -0.7312 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6595 -0.1067 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3657 -2.0766 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -1.5918 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 0.1797 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6176 -2.0185 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2993 2.3062 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8099 -1.7604 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8117 -2.8012 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7311 -1.4438 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 -2.2928 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
8 4 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 2 0
17 9 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 1
5 22 1 6
23 6 1 0
24 7 1 0
25 7 1 0
8 26 1 1
27 12 1 0
28 16 1 0
29 16 1 0
30 16 1 0
31 17 1 0
M END
> <ligand_id> (2523)
THM_3ROE_F_265
> <dft_energy> (2523)
-549542.2062231677
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
2.8566 2.0698 -0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1825 1.3255 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7589 -0.1526 0.8372 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3709 -0.2902 1.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9854 -0.7478 -0.5709 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4663 -2.0720 -0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5796 -0.7694 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 -0.9468 0.0819 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6431 -0.4274 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 0.9210 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0587 1.7140 -0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1500 1.3153 -0.2692 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 0.5448 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3902 1.0515 -0.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9957 -0.8622 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1498 -1.7837 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7116 -1.2602 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 2.0841 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7245 1.7463 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 1.3762 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3142 -0.7303 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6597 -0.1063 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3665 -2.0757 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 -1.5931 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3624 0.1785 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 -2.0187 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 2.3061 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8115 -2.8001 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7350 -1.4400 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8063 -1.7655 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4535 -2.2932 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
8 4 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 2 0
17 9 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 1
5 22 1 6
23 6 1 0
24 7 1 0
25 7 1 0
8 26 1 1
27 12 1 0
28 16 1 0
29 16 1 0
30 16 1 0
31 17 1 0
M END
> <ligand_id> (2524)
THM_4ESH_A_301
> <dft_energy> (2524)
-549543.5461927206
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
2.8567 -2.0695 0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1836 -1.3254 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7594 0.1525 -0.8367 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3714 0.2895 -1.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9851 0.7483 0.5712 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4655 2.0727 0.5306 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5791 0.7696 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 0.9465 -0.0826 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6431 0.4270 0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 -0.9214 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0586 -1.7145 0.4443 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1502 -1.3155 0.2685 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2939 -0.5447 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3904 -1.0512 0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9958 0.8623 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1497 1.7839 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7116 1.2601 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 -2.0841 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 -1.7465 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2721 -1.3757 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3148 0.7302 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6595 0.1073 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3656 2.0767 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4634 1.5934 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3620 -0.1783 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 2.0182 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2995 -2.3063 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8120 2.8028 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7269 1.4489 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8137 1.7546 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4535 2.2931 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
8 4 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 2 0
17 9 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 6
5 22 1 1
23 6 1 0
24 7 1 0
25 7 1 0
8 26 1 6
27 12 1 0
28 16 1 0
29 16 1 0
30 16 1 0
31 17 1 0
M END
> <ligand_id> (2525)
THM_4G8J_C_301
> <dft_energy> (2525)
-549542.5565958049
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
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1.3709 0.2924 -1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9852 0.7464 0.5719 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4677 2.0700 0.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 0.7684 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7104 0.9475 -0.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6432 0.4277 0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 -0.9206 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 -1.7136 0.4457 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2937 -0.5447 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3902 -1.0514 0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9958 0.8619 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1501 1.7828 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7118 1.2601 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 -2.0845 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7226 -1.7436 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2699 -1.3755 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3146 0.7325 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6587 0.1032 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 2.0733 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 1.5917 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 -0.1796 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6172 2.0196 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2988 -2.3057 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8120 2.7990 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7347 1.4378 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8070 1.7655 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4538 2.2929 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
8 4 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 2 0
17 9 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 6
5 22 1 1
23 6 1 0
24 7 1 0
25 7 1 0
8 26 1 6
27 12 1 0
28 16 1 0
29 16 1 0
30 16 1 0
31 17 1 0
M END
> <ligand_id> (2526)
THM_4HN1_B_305
> <dft_energy> (2526)
-549539.5082805653
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
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-2.9859 -0.7461 0.5706 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.7103 -0.9477 -0.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6433 -0.4282 0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8381 0.9201 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0590 1.7126 0.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 1.3148 0.2710 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2936 0.5449 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3898 1.0521 0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8880 2.0841 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2686 1.3759 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3124 -0.7323 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6596 -0.1027 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3686 -2.0723 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4671 -1.5928 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 0.1787 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 -2.0197 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2990 2.3055 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8114 -2.7971 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7406 -1.4317 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8015 -1.7744 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4538 -2.2934 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
8 4 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 2 0
17 9 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 6
5 22 1 1
23 6 1 0
24 7 1 0
25 7 1 0
8 26 1 6
27 12 1 0
28 16 1 0
29 16 1 0
30 16 1 0
31 17 1 0
M END
> <ligand_id> (2527)
THM_4HO4_B_302
> <dft_energy> (2527)
-549544.714375732
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
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-4.8039 1.7687 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8105 2.7997 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7363 1.4389 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 2.2925 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
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6 5 1 0
7 5 1 0
8 7 1 0
8 4 1 0
9 8 1 0
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11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 2 0
17 9 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 6
5 22 1 1
23 6 1 0
24 7 1 0
25 7 1 0
8 26 1 6
27 12 1 0
28 16 1 0
29 16 1 0
30 16 1 0
31 17 1 0
M END
> <ligand_id> (2528)
THM_4TXJ_B_301
> <dft_energy> (2528)
-549537.0977122639
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
2.8568 2.0692 -0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1846 1.3252 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 -0.1526 0.8366 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3718 -0.2889 1.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9852 -0.7491 -0.5711 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4634 -2.0743 -0.5299 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 -0.7684 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7107 -0.9457 0.0824 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6429 -0.4264 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.8879 2.0841 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7289 1.7467 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2732 1.3751 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3151 -0.7301 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3633 -2.0797 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3632 0.1803 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6180 -2.0175 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2997 2.3066 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7443 -1.4327 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7966 -1.7789 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8100 -2.7979 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 -2.2927 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
8 4 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 2 0
15 13 1 0
16 15 1 0
17 15 2 0
17 9 1 0
18 1 1 0
19 2 1 0
20 2 1 0
3 21 1 1
5 22 1 6
23 6 1 0
24 7 1 0
25 7 1 0
8 26 1 1
27 12 1 0
28 16 1 0
29 16 1 0
30 16 1 0
31 17 1 0
M END
> <ligand_id> (2529)
THM_5FUV_A_1388
> <dft_energy> (2529)
-549542.212902194
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
1.6433 1.9630 -0.4451 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.4375 1.9806 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 1.8861 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6313 0.9119 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0765 -2.3713 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4258 1.7460 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6727 0.0031 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4728 2.4379 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 1.2889 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 -1.3239 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 3 2 0
6 2 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
11 7 1 0
12 1 1 0
13 1 1 0
2 14 1 1
15 4 1 0
16 6 1 0
17 6 1 0
18 8 1 0
19 9 1 0
20 10 1 0
M END
> <ligand_id> (2530)
TIH_1MMK_A_428
> <dft_energy> (2530)
-549674.6448356215
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
-1.6427 -1.9628 -0.4476 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.3045 1.3267 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 3 2 0
6 2 1 0
7 6 1 0
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9 8 1 0
10 9 2 0
11 10 1 0
11 7 1 0
12 1 1 0
13 1 1 0
2 14 1 1
15 4 1 0
16 6 1 0
17 6 1 0
18 8 1 0
19 9 1 0
20 10 1 0
M END
> <ligand_id> (2531)
TIH_5LHT_A_301
> <dft_energy> (2531)
-549666.0214591939
$$$$
RDKit 3D
47 52 0 0 0 0 0 0 0 0999 V2000
0.9740 -0.6374 0.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9281 0.5415 2.3886 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.3847 -0.5685 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 0.7180 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3959 0.3222 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 0.4072 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4027 1.4864 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5602 -2.0903 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 4 1 0
11 1 1 0
12 5 1 0
12 3 2 0
12 1 1 0
13 11 1 0
13 6 2 0
13 5 1 0
14 2 1 0
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15 9 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 14 1 0
19 18 2 0
21 20 1 0
22 21 1 0
23 22 1 0
23 8 1 0
24 20 2 0
24 8 1 0
25 24 1 0
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26 25 2 0
27 26 1 0
28 27 2 0
28 20 1 0
1 29 1 1
30 2 1 0
31 5 1 0
32 7 1 0
33 10 1 0
11 34 1 6
35 16 1 0
36 17 1 0
37 18 1 0
38 19 1 0
39 21 1 0
40 21 1 0
41 22 1 0
42 22 1 0
43 23 1 0
44 23 1 0
45 26 1 0
46 27 1 0
47 28 1 0
M END
> <ligand_id> (2532)
TIV_5CB4_B_504
> <dft_energy> (2532)
-755213.1914906357
$$$$
RDKit 3D
26 25 0 0 0 0 0 0 0 0999 V2000
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3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
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9 7 1 0
10 9 1 0
11 9 1 0
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13 1 1 0
14 2 1 0
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17 4 1 0
5 18 1 6
19 6 1 0
7 20 1 1
21 8 1 0
9 22 1 1
23 10 1 0
24 11 1 0
25 11 1 0
26 12 1 0
M END
> <ligand_id> (2533)
TLZ_4RY9_A_401
> <dft_energy> (2533)
-432258.5613773088
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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7 13 1 6
13 1 1 0
14 6 1 0
14 5 1 0
14 3 2 0
15 6 1 0
15 4 2 0
16 15 1 0
17 16 2 0
17 5 1 0
18 16 1 0
19 1 1 0
20 2 1 0
21 6 1 0
8 22 1 6
23 9 1 0
24 9 1 0
10 25 1 1
11 26 1 1
27 12 1 0
28 12 1 0
29 13 1 0
30 13 1 0
31 17 1 0
32 18 1 0
33 18 1 0
34 18 1 0
M END
> <ligand_id> (2534)
TMC_1E2K_B_500
> <dft_energy> (2534)
-550913.2900611319
$$$$
RDKit 3D
41 41 0 0 0 0 0 0 0 0999 V2000
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-2.4951 -2.2019 -0.3858 C 0 0 1 0 0 0 0 0 0 0 0 0
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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
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-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
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1.4979 -1.0127 0.7384 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.1706 -1.1933 1.3458 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
> <ligand_id> (2535)
TNR_2D3S_A_401
> <dft_energy> (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
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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
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-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
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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
> <ligand_id> (2536)
TNR_4A44_A_2494
> <dft_energy> (2536)
-717447.1524990174
$$$$
RDKit 3D
41 41 0 0 0 0 0 0 0 0999 V2000
-3.4258 0.0170 -0.3035 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9216 -0.8976 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6384 -0.8826 1.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2848 -0.3677 0.4348 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5492 1.1027 0.0542 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6477 1.8505 -0.2457 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.4213 1.1675 0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4255 -1.0310 -0.3399 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.1698 -1.1941 1.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.0660 1.5619 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6627 2.2861 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 3.7665 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4314 2.3839 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2628 3.4457 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9734 0.6333 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 2.8126 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4086 0.3162 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9988 0.5797 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9928 -1.5728 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4543 -1.7620 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3774 -2.8312 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4498 -1.1710 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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6 4 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 11 2 0
14 9 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
19 8 1 0
20 18 1 0
21 20 1 0
4 22 1 1
23 5 1 0
24 3 1 0
25 5 1 0
26 6 1 0
27 6 1 0
8 28 1 1
9 29 1 1
30 10 1 0
31 12 1 0
32 12 1 0
33 12 1 0
14 34 1 6
35 15 1 0
16 36 1 6
37 17 1 0
18 38 1 6
39 20 1 0
40 20 1 0
41 21 1 0
M END
> <ligand_id> (2537)
TNR_4U36_A_303
> <dft_energy> (2537)
-717447.7288184778
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
1.2416 1.0813 -0.3780 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1731 0.8611 -0.2635 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7697 0.2685 -1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.1750 1.5031 0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0200 0.7473 0.9215 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3916 0.3305 0.3593 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3850 2.1476 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8180 2.3665 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6505 -3.4702 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0667 1.2719 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4919 -2.0869 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8158 -0.3282 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8354 -2.0396 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8659 2.8345 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5404 -0.0987 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8729 -0.4211 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7658 0.0826 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 -2.1242 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 2 1 0
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7 5 1 0
8 7 2 0
10 8 1 0
13 10 2 0
13 4 1 0
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15 13 1 0
16 15 2 0
16 2 1 0
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17 11 3 0
18 6 1 0
18 1 1 0
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20 19 1 0
20 3 1 0
21 20 1 0
21 12 1 0
1 22 1 6
23 6 1 0
24 7 1 0
25 9 1 0
26 12 1 0
27 14 1 0
28 14 1 0
29 16 1 0
18 30 1 1
19 31 1 1
20 32 1 6
33 21 1 0
34 21 1 0
M END
> <ligand_id> (2538)
TO1_3RE4_B_259
> <dft_energy> (2538)
-652906.9583342222
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
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-1.5040 0.7604 0.7772 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0164 1.4677 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 1.9756 -0.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5851 1.2512 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3697 -0.0182 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4807 -1.0602 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1331 -2.2742 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1326 0.3984 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7299 0.9861 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2451 1.9301 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9714 -0.3204 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0505 0.1900 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8129 -2.1663 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7080 -2.6213 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3555 -2.9972 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 1 1 0
13 2 1 0
14 2 1 0
15 3 1 0
16 3 1 0
17 5 1 0
18 5 1 0
19 6 1 0
20 6 1 0
21 8 1 0
22 8 1 0
23 9 1 0
24 9 1 0
25 11 1 0
26 11 1 0
27 11 1 0
M END
> <ligand_id> (2539)
TOE_4ARV_A_1420
> <dft_energy> (2539)
-362449.0106853867
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
1.2261 2.0962 -0.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2413 1.2303 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 0.1459 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 -0.7609 0.7756 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0175 -1.4676 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1681 -1.9758 -0.4015 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3696 0.0182 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4810 1.0601 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1338 2.2733 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4472 1.5655 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 1.8475 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9806 0.7572 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7298 0.6217 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4708 -0.3907 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1716 -2.6922 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1253 -1.7649 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0404 -2.0158 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1342 -0.3984 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 -0.9849 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2437 -1.9294 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9707 0.3210 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0508 -0.1909 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 2.6212 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3563 2.9964 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8127 2.1641 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 1 1 0
13 2 1 0
14 2 1 0
15 3 1 0
16 3 1 0
17 5 1 0
18 5 1 0
19 6 1 0
20 6 1 0
21 8 1 0
22 8 1 0
23 9 1 0
24 9 1 0
25 11 1 0
26 11 1 0
27 11 1 0
M END
> <ligand_id> (2540)
TOE_4IOJ_A_604
> <dft_energy> (2540)
-362441.7212953236
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
1.2269 2.0952 -0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 1.2289 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 0.1458 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5042 -0.7604 0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
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22 8 1 0
23 9 1 0
24 9 1 0
25 11 1 0
26 11 1 0
27 11 1 0
M END
> <ligand_id> (2541)
TOE_4ZDX_A_301
> <dft_energy> (2541)
-362448.9007236316
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
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26 11 1 0
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M END
> <ligand_id> (2542)
TOE_5JEI_A_306
> <dft_energy> (2542)
-362441.77654180216
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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29 10 1 0
30 12 1 0
31 15 1 0
32 16 1 0
33 18 1 0
34 21 1 0
M END
> <ligand_id> (2543)
TPF_2IJ7_B_2470
> <dft_energy> (2543)
-694505.1848639294
$$$$
RDKit 3D
33 36 0 0 0 0 0 0 0 0999 V2000
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29 15 1 0
30 15 1 0
31 17 1 0
32 18 1 0
33 21 1 0
M END
> <ligand_id> (2544)
TQ1_2YER_A_1270
> <dft_energy> (2544)
-595478.605817246
$$$$
RDKit 3D
27 28 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (2545)
TQL_5FNF_A_1226
> <dft_energy> (2545)
-501359.84387446183
$$$$
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (2546)
TR4_3NBW_B_301
> <dft_energy> (2546)
-654418.6183020157
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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29 16 1 0
30 16 1 0
M END
> <ligand_id> (2547)
TR7_4B2L_A_1351
> <dft_energy> (2547)
-455682.15400166553
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
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14 1 1 0
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16 3 1 0
17 4 1 0
18 5 1 0
19 10 1 0
20 10 1 0
21 13 1 0
22 13 1 0
M END
> <ligand_id> (2548)
TT4_4XNE_A_401
> <dft_energy> (2548)
-366748.5071414601
$$$$
RDKit 3D
47 50 0 0 0 0 0 0 0 0999 V2000
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6 5 2 0
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12 3 2 0
13 12 1 0
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14 13 2 0
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35 10 1 0
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37 11 1 0
38 11 1 0
39 14 1 0
40 17 1 0
41 20 1 0
42 22 1 0
43 24 1 0
44 24 1 0
45 24 1 0
46 25 1 0
47 26 1 0
M END
> <ligand_id> (2549)
TUH_3TUH_B_2
> <dft_energy> (2549)
-765389.7525720508
$$$$
RDKit 3D
37 41 0 0 0 0 0 0 0 0999 V2000
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30 13 1 0
31 15 1 0
32 15 1 0
33 17 1 0
34 18 1 0
35 21 1 0
36 23 1 0
37 23 1 0
M END
> <ligand_id> (2550)
TV2_4CWP_A_1224
> <dft_energy> (2550)
-678091.6886217901
$$$$
RDKit 3D
56 59 0 0 0 0 0 0 0 0999 V2000
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53 29 1 0
54 32 1 0
55 32 1 0
56 32 1 0
M CHG 2 14 1 18 -1
M END
> <ligand_id> (2551)
TVU_4UIX_A_1171
> <dft_energy> (2551)
-1387515.0604316373
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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20 9 1 0
21 9 1 0
22 10 1 0
23 10 1 0
24 10 1 0
25 11 1 0
26 11 1 0
27 12 1 0
28 12 1 0
29 14 1 0
M END
> <ligand_id> (2552)
TXW_4UNP_A_1211
> <dft_energy> (2552)
-408461.51725339657
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
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1.7674 -1.6574 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0279 -1.1964 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0293 -1.1949 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7656 0.1505 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1005 1.2334 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 7 1 0
9 8 1 0
10 4 1 0
11 8 2 0
12 2 1 0
13 3 1 0
14 5 1 0
15 6 1 0
16 7 1 0
17 9 1 0
18 9 1 0
19 9 1 0
20 10 1 0
M END
> <ligand_id> (2553)
TYL_4A9J_A_1188
> <dft_energy> (2553)
-323698.34092955414
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
-0.1939 -0.3666 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2939 0.9353 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
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16 7 1 0
17 9 1 0
18 9 1 0
19 9 1 0
20 10 1 0
M END
> <ligand_id> (2554)
TYL_4A9K_A_2200
> <dft_energy> (2554)
-323698.96791517915
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
0.1939 0.3666 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5621 0.6677 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.5548 -1.3866 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 -1.7631 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0273 -2.1792 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7698 2.0199 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 2.4457 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7674 1.6574 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7656 -0.1503 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0284 1.1958 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0287 1.1958 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1007 -1.2332 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 1 1 0
8 7 1 0
9 8 1 0
10 4 1 0
11 8 2 0
12 2 1 0
13 3 1 0
14 5 1 0
15 6 1 0
16 7 1 0
17 9 1 0
18 9 1 0
19 9 1 0
20 10 1 0
M END
> <ligand_id> (2555)
TYL_4CUT_A_2971
> <dft_energy> (2555)
-323698.71621247416
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
-0.1939 -0.3667 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7085 -1.4293 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0682 -1.2013 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5548 0.1022 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6574 1.1624 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2939 0.9353 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9512 -0.5678 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9040 0.2890 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5548 1.3866 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3401 -2.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7698 -2.0198 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0271 2.1792 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3945 1.7630 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7674 -1.6575 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0300 -1.1930 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0273 -1.1983 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7656 0.1505 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1005 1.2334 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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8 7 1 0
9 8 1 0
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11 8 2 0
12 2 1 0
13 3 1 0
14 5 1 0
15 6 1 0
16 7 1 0
17 9 1 0
18 9 1 0
19 9 1 0
20 10 1 0
M END
> <ligand_id> (2556)
TYL_4YJI_A_502
> <dft_energy> (2556)
-323698.6803591524
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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0.7219 1.4598 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 0.8367 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6355 -0.0181 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8526 -0.6304 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 0.4626 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7488 1.0664 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5231 -0.3961 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7191 -0.9740 0.4753 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5022 -1.4745 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9623 -1.4323 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1485 0.8745 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3348 -1.0274 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1506 0.7026 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 2.4946 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4791 1.4576 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1356 -0.1991 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2840 -1.2916 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4959 0.6414 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3243 1.7350 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9964 -1.5387 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2276 -0.8078 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4641 -1.4804 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8605 -2.4411 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7907 -0.5496 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4650 -0.7363 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2065 1.6145 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6363 1.2782 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 2 1 0
6 5 1 0
7 6 2 0
8 7 1 0
10 9 2 0
10 6 1 0
11 9 1 0
11 8 2 0
12 11 1 0
13 3 1 0
14 13 1 0
15 14 1 0
15 1 1 0
16 15 2 0
17 14 1 0
18 17 1 0
19 18 1 0
19 13 1 0
20 1 1 0
2 21 1 1
22 5 1 0
23 5 1 0
24 7 1 0
25 8 1 0
26 9 1 0
27 10 1 0
28 12 1 0
14 29 1 1
30 17 1 0
31 17 1 0
32 18 1 0
33 18 1 0
34 19 1 0
35 19 1 0
M END
> <ligand_id> (2557)
TYP_1W1Y_A_1507
> <dft_energy> (2557)
-551552.8515103919
$$$$
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
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-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
> <ligand_id> (2558)
TZY_1ZZL_A_999
> <dft_energy> (2558)
-683829.7038889325
$$$$
RDKit 3D
32 32 0 0 0 0 0 0 0 0999 V2000
-3.6648 0.9205 -1.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3619 0.4549 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9842 0.2215 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2893 -0.4136 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4951 0.1618 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 -1.1058 -0.2725 S 0 0 0 0 0 0 0 0 0 0 0 0
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0.3527 -1.9049 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6533 -2.6276 0.4676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 1.6090 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3695 1.7195 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 2.2744 1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0458 2.3326 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6163 -0.6370 -1.2963 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9788 1.3043 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6707 2.7637 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0065 1.1999 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5229 1.2775 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0169 3.3229 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7094 2.2151 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3729 1.7845 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4320 3.3364 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0851 1.7999 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 2.4219 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5507 -0.7129 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9507 -1.5141 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8242 0.1526 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 1 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 1 0
10 9 2 0
10 6 1 0
11 10 1 0
12 7 1 0
13 12 1 0
14 12 1 0
15 12 1 0
16 4 1 0
17 1 1 0
4 18 1 1
19 5 1 0
20 5 1 0
21 13 1 0
22 13 1 0
23 13 1 0
24 14 1 0
25 14 1 0
26 14 1 0
27 15 1 0
28 15 1 0
29 15 1 0
30 16 1 0
31 16 1 0
32 16 1 0
M CHG 2 11 -1 16 1
M END
> <ligand_id> (2559)
U1K_2AIX_A_261
> <dft_energy> (2559)
-705697.8852480053
$$$$
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
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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
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-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
> <ligand_id> (2560)
U2S_3D6P_A_125
> <dft_energy> (2560)
-704813.7480918425
$$$$
RDKit 3D
34 35 0 0 0 0 0 0 0 0999 V2000
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0.4280 -0.7100 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 0.6233 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8527 0.2851 0.0814 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.4590 2.5518 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9560 1.8475 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9386 0.6243 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4601 0.3619 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4847 0.3270 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2464 -0.9337 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9799 0.5650 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8286 -0.2594 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3943 1.3448 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5407 1.9371 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 -2.0627 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4832 -2.1953 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0606 -2.7645 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0973 1.4012 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0
5 4 1 0
6 5 1 0
7 5 1 0
8 4 1 0
9 8 1 0
10 9 2 0
10 3 1 0
13 12 2 0
14 9 1 0
15 13 1 0
16 15 2 0
17 16 1 0
17 14 1 0
18 17 2 0
18 12 1 0
19 13 1 0
19 11 1 0
19 1 2 0
19 2 2 0
20 3 1 0
21 5 1 0
22 6 1 0
23 6 1 0
24 6 1 0
25 7 1 0
26 7 1 0
27 7 1 0
28 11 1 0
29 11 1 0
30 12 1 0
31 14 1 0
32 15 1 0
33 16 1 0
34 18 1 0
M END
> <ligand_id> (2561)
U32_2BTS_A_1299
> <dft_energy> (2561)
-990248.2186645485
$$$$
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
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-0.6354 0.2954 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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2.4212 -0.6472 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0282 -2.4805 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5002 3.6656 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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1.7898 -2.6793 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 1 1 0
7 6 1 0
7 1 1 0
8 5 1 0
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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
> <ligand_id> (2562)
U75_5HF2_X_202
> <dft_energy> (2562)
-837873.4035817327
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
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-0.1095 1.8778 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2141 1.3635 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0447 0.7936 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4214 -1.5606 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9327 2.0775 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7526 -0.8344 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1958 -3.1419 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5451 0.5385 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2672 -1.6905 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 -1.7731 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6256 -2.2488 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 1 0
9 7 1 0
9 4 2 0
10 9 1 0
11 10 2 0
11 3 1 0
12 11 1 0
13 12 1 0
14 3 1 0
15 6 1 0
16 8 1 0
17 8 1 0
18 8 1 0
19 12 1 0
20 13 1 0
21 13 1 0
22 13 1 0
M END
> <ligand_id> (2563)
UAN_5FSL_A_1157
> <dft_energy> (2563)
-390067.5731295022
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
2.9028 0.9136 0.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1218 1.2788 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 0.8968 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2562 -0.4236 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2166 -1.5633 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0958 -1.7632 0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5305 -1.9629 -0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4730 0.0885 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8452 -0.0550 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5152 0.8247 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2103 2.3649 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0066 2.9418 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 2.3153 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8644 -1.3711 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6287 -2.4690 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 -2.0699 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0829 0.6029 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6516 -0.9820 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7744 0.4316 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
8 3 1 0
9 8 1 0
10 9 1 0
11 7 1 0
12 6 1 0
13 1 1 0
14 2 1 0
15 2 1 0
16 4 1 0
17 5 1 0
18 9 1 0
19 9 1 0
20 10 1 0
21 12 1 0
22 12 1 0
23 12 1 0
M CHG 2 5 1 11 -1
M END
> <ligand_id> (2564)
UEG_5EB3_A_202
> <dft_energy> (2564)
-371656.9222142341
$$$$
RDKit 3D
47 49 0 0 0 0 0 0 0 0999 V2000
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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
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1.1982 1.4570 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-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
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 5 1 0
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9 2 1 0
10 9 1 0
11 10 1 0
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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
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22 21 1 0
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24 20 1 0
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26 4 1 0
27 4 1 0
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35 8 1 0
36 8 1 0
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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
> <ligand_id> (2565)
UGX_4BZN_A_1306
> <dft_energy> (2565)
-886970.0716122967
$$$$
RDKit 3D
31 31 0 0 0 0 0 0 0 0999 V2000
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1.8362 1.0939 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1644 1.3128 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0544 0.2400 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 -1.0557 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 -1.2686 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2567 1.3859 0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.8842 2.8967 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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5 2 1 0
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11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 12 1 0
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17 5 1 0
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5 20 1 1
21 6 1 0
22 10 1 0
23 11 1 0
24 13 1 0
25 14 1 0
26 16 1 0
17 27 1 1
28 18 1 0
29 18 1 0
30 18 1 0
31 19 1 0
M END
> <ligand_id> (2566)
UKW_3P3G_A_801
> <dft_energy> (2566)
-573217.9371321804
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
-0.7928 1.6188 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7382 0.5869 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2978 -1.4473 0.4813 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9907 -0.0103 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7464 -1.4580 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9635 2.6318 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5324 -2.7338 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 -0.9768 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1775 -1.4645 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 0.2188 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
6 4 1 0
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9 1 1 0
10 1 1 0
11 10 2 0
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12 11 1 0
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4 19 1 1
20 5 1 0
21 5 1 0
22 6 1 0
23 6 1 0
24 7 1 0
25 9 1 0
26 9 1 0
27 13 1 0
28 13 1 0
29 16 1 0
30 18 1 0
M END
> <ligand_id> (2567)
UN4_1H0V_A_1299
> <dft_energy> (2567)
-544621.5312986261
$$$$
RDKit 3D
46 49 0 0 0 0 0 0 0 0999 V2000
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23 39 1 6
40 24 1 0
41 24 1 0
42 25 1 0
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44 26 1 0
45 26 1 0
46 26 1 0
M CHG 2 12 -1 26 1
M END
> <ligand_id> (2568)
UNQ_3R04_A_555
> <dft_energy> (2568)
-741391.7720403624
$$$$
RDKit 3D
36 36 0 0 0 0 0 0 0 0999 V2000
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27 12 1 0
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29 14 1 0
30 15 1 0
31 17 1 0
32 17 1 0
33 17 1 0
34 18 1 0
35 18 1 0
36 18 1 0
M END
> <ligand_id> (2569)
UQ1_2I5N_L_502
> <dft_energy> (2569)
-530695.8468122631
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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23 7 1 0
24 10 1 0
25 12 1 0
26 13 1 0
14 27 1 6
28 15 1 0
16 29 1 6
30 17 1 0
M END
> <ligand_id> (2570)
URD_1ZAB_A_1001
> <dft_energy> (2570)
-561991.4939754908
$$$$
RDKit 3D
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12 24 1 1
25 13 1 0
26 14 1 0
27 16 1 0
28 16 1 0
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M END
> <ligand_id> (2571)
URI_3IVD_B_603
> <dft_energy> (2571)
-572084.8805026131
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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28 16 1 0
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M END
> <ligand_id> (2572)
URI_4EG2_F_302
> <dft_energy> (2572)
-572088.7430175447
$$$$
RDKit 3D
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M END
> <ligand_id> (2573)
URI_4PD6_A_501
> <dft_energy> (2573)
-572087.20314649
$$$$
RDKit 3D
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M END
> <ligand_id> (2574)
URI_4R07_A_901
> <dft_energy> (2574)
-572088.3487353133
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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M END
> <ligand_id> (2575)
URI_4R2W_F_301
> <dft_energy> (2575)
-572080.8128220744
$$$$
RDKit 3D
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M END
> <ligand_id> (2576)
URI_5ILW_A_802
> <dft_energy> (2576)
-572081.2826300997
$$$$
RDKit 3D
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M END
> <ligand_id> (2577)
URI_5OO8_A_202
> <dft_energy> (2577)
-572084.500109373
$$$$
RDKit 3D
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M END
> <ligand_id> (2578)
URI_5OO9_A_201
> <dft_energy> (2578)
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$$$$
RDKit 3D
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M END
> <ligand_id> (2579)
URS_5M8S_D_518
> <dft_energy> (2579)
-489209.36795540416
$$$$
RDKit 3D
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M END
> <ligand_id> (2580)
V15_2V00_A_1336
> <dft_energy> (2580)
-442467.94118499424
$$$$
RDKit 3D
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M END
> <ligand_id> (2581)
V55_4RGS_A_201
> <dft_energy> (2581)
-336150.5045134768
$$$$
RDKit 3D
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M END
> <ligand_id> (2582)
V55_5OMR_A_502
> <dft_energy> (2582)
-336152.0436185892
$$$$
RDKit 3D
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M END
> <ligand_id> (2583)
V55_6HOU_A_403
> <dft_energy> (2583)
-336147.4032410928
$$$$
RDKit 3D
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0.9770 0.8289 1.1862 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4925 1.9733 0.3055 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3873 2.6925 -0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1533 -0.0225 1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0043 -0.5574 0.5273 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.4844 1.2850 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7712 -0.8616 2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7761 0.5874 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7204 3.2839 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7070 0.7856 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3870 -1.2027 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7992 -2.1291 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8846 -0.7372 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1584 1.2557 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8490 -0.5153 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4792 2.2127 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5346 1.2194 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8163 1.0295 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
11 9 1 0
11 4 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 13 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 17 1 0
21 20 1 0
22 20 1 0
22 14 1 0
23 22 1 0
24 1 1 0
25 2 1 0
26 2 1 0
27 4 1 0
5 28 1 1
11 29 1 1
30 6 1 0
7 31 1 6
32 8 1 0
9 33 1 1
34 10 1 0
35 12 1 0
13 36 1 1
14 37 1 1
38 16 1 0
39 16 1 0
40 15 1 0
22 41 1 6
17 42 1 6
43 18 1 0
44 18 1 0
20 45 1 1
46 19 1 0
47 21 1 0
48 23 1 0
3 49 1 6
50 4 1 0
M END
> <ligand_id> (2584)
VDM_5HVL_B_502
> <dft_energy> (2584)
-757478.7581435686
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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1.2369 0.8641 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 2.3457 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5046 0.3882 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0892 1.6713 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 1.2594 -2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4591 0.6781 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6409 -0.6259 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2149 -0.8717 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 1 0
5 2 1 0
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7 5 1 0
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9 8 1 0
10 9 2 0
11 10 1 0
12 11 1 0
13 11 2 0
13 7 1 0
14 13 1 0
14 6 2 0
15 14 1 0
16 15 1 0
17 16 2 0
18 16 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 17 1 0
22 21 1 0
23 1 1 0
24 1 1 0
25 1 1 0
26 3 1 0
27 3 1 0
28 3 1 0
29 4 1 0
30 4 1 0
31 4 1 0
32 9 1 0
33 12 1 0
34 12 1 0
35 15 1 0
36 15 1 0
37 17 1 0
38 18 1 0
39 19 1 0
40 20 1 0
41 22 1 0
42 22 1 0
43 22 1 0
M END
> <ligand_id> (2585)
VGG_2WEI_A_600
> <dft_energy> (2585)
-586659.0597221596
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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0.7530 3.3531 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 7 1 0
10 9 1 0
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13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 11 1 0
17 16 1 0
17 9 1 0
18 6 2 0
19 18 1 0
20 18 1 0
21 20 2 0
21 4 1 0
22 21 1 0
23 1 1 0
24 1 1 0
25 1 1 0
26 2 1 0
27 3 1 0
28 3 1 0
29 3 1 0
30 5 1 0
31 10 1 0
32 10 1 0
33 12 1 0
34 13 1 0
35 14 1 0
36 15 1 0
37 17 1 0
38 17 1 0
39 19 1 0
40 20 1 0
41 22 1 0
M END
> <ligand_id> (2586)
VHD_2XAB_B_1224
> <dft_energy> (2586)
-614009.4099906407
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
3.5863 -0.7318 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 1 1 0
13 6 1 0
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16 15 1 0
17 16 1 0
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19 2 1 0
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22 11 1 0
23 12 1 0
24 13 1 0
25 13 1 0
26 14 1 0
27 14 1 0
28 15 1 0
29 15 1 0
30 16 1 0
31 16 1 0
M END
> <ligand_id> (2587)
VJP_4URZ_R_1167
> <dft_energy> (2587)
-728892.5231739458
$$$$
RDKit 3D
47 49 0 0 0 0 0 0 0 0999 V2000
3.8505 0.8747 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2551 0.8408 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
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19 38 1 6
39 20 1 0
40 20 1 0
41 21 1 0
22 42 1 1
43 23 1 0
24 44 1 6
45 25 1 0
26 46 1 1
47 27 1 0
M END
> <ligand_id> (2588)
VMP_3ZCT_A_1840
> <dft_energy> (2588)
-837719.3175422288
$$$$
RDKit 3D
50 52 0 0 0 0 0 0 0 0999 V2000
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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
> <ligand_id> (2589)
VNY_5AAP_A_201
> <dft_energy> (2589)
-747748.9706682741
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
-3.7804 1.0736 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 0.3600 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2629 0.9443 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 0.2507 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 0.9438 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5386 0.3578 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7817 1.0715 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 -1.1926 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 -2.1283 0.8353 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0053 -1.4977 -1.3162 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6793 0.6469 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7451 2.1321 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8474 0.9786 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6006 -0.7016 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4989 0.4466 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2085 2.0109 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2917 0.8318 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 0.2742 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2107 2.0102 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2934 0.8318 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6006 -0.7034 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4987 0.4426 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6800 0.6439 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8496 0.9779 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7466 2.1297 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0093 -3.1015 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0134 -1.8905 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 4 1 0
9 8 1 0
10 8 2 0
11 1 1 0
12 1 1 0
13 1 1 0
14 2 1 0
15 2 1 0
16 3 1 0
17 3 1 0
18 4 1 0
19 5 1 0
20 5 1 0
21 6 1 0
22 6 1 0
23 7 1 0
24 7 1 0
25 7 1 0
26 9 1 0
27 9 1 0
M END
> <ligand_id> (2590)
VPR_1NU3_B_5001
> <dft_energy> (2590)
-279489.6312738231
$$$$
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
-3.7807 1.0748 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5383 0.3588 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2634 0.9435 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 0.2504 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2638 0.9434 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5383 0.3592 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7811 1.0735 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -1.1932 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0027 -2.1283 -0.8361 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0019 -1.4992 1.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6794 0.6469 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 0.9835 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7447 2.1323 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4976 0.4428 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6019 -0.7022 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 0.8310 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2093 2.0101 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 0.2746 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2934 0.8299 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2095 2.0101 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 0.4452 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 -0.7023 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8496 0.9792 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 0.6468 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7451 2.1318 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 -3.1017 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 -1.8897 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 4 1 0
9 8 1 0
10 8 2 0
11 1 1 0
12 1 1 0
13 1 1 0
14 2 1 0
15 2 1 0
16 3 1 0
17 3 1 0
18 4 1 0
19 5 1 0
20 5 1 0
21 6 1 0
22 6 1 0
23 7 1 0
24 7 1 0
25 7 1 0
26 9 1 0
27 9 1 0
M END
> <ligand_id> (2591)
VPR_2CJP_B_1322
> <dft_energy> (2591)
-279484.7612009953
$$$$
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
2.6670 -2.3883 -0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0115 -1.0996 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2214 -0.5933 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0710 0.7503 0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7841 1.1038 0.1835 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0791 0.0071 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6551 -0.1313 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0828 -1.3005 -0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2596 -1.0576 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3687 -1.8875 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5875 -1.4028 -0.1368 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2396 0.8926 0.2440 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0511 2.2922 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1290 3.0102 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 0.3269 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7694 0.8265 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7946 -0.0976 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2276 0.3345 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6795 -2.5704 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3641 -3.0762 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2745 -2.9514 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0076 2.3808 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7409 2.7246 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3063 4.0697 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9485 2.6066 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 2.8876 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9793 1.8728 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8693 -0.5288 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4479 0.7864 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4368 1.0712 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 1 0
6 5 2 0
6 2 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 7 1 0
13 12 1 0
14 13 1 0
15 12 1 0
15 9 1 0
16 15 2 0
17 16 1 0
17 11 2 0
18 17 1 0
19 1 1 0
20 1 1 0
21 10 1 0
22 13 1 0
23 13 1 0
24 14 1 0
25 14 1 0
26 14 1 0
27 16 1 0
28 18 1 0
29 18 1 0
30 18 1 0
M END
> <ligand_id> (2592)
VUP_4C38_A_1351
> <dft_energy> (2592)
-521245.0542490786
$$$$
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
> <ligand_id> (2593)
VX2_3BGQ_A_314
> <dft_energy> (2593)
-797508.2054638343
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
-0.7312 0.1662 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4848 1.5336 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 -0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8165 1.9989 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6331 -0.2786 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 -1.0599 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8804 1.1092 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0978 -0.3929 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5962 -2.4577 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -1.5745 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 0.5570 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 1.5728 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3869 0.0874 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 2.2255 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0979 -1.7909 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0340 3.0547 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6022 -2.8743 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0617 -2.7946 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 -2.7936 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7493 0.8124 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5749 -0.5269 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 -0.5147 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0196 0.9713 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 2 1 0
5 3 2 0
6 5 1 0
7 5 1 0
7 4 2 0
8 1 1 0
9 6 1 0
10 8 2 0
11 8 1 0
12 7 1 0
13 11 1 0
14 2 1 0
15 3 1 0
16 4 1 0
17 9 1 0
18 9 1 0
19 9 1 0
20 12 1 0
21 13 1 0
22 13 1 0
23 13 1 0
M END
> <ligand_id> (2594)
VXX_1WB6_A_2086
> <dft_energy> (2594)
-408079.9156953406
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
-0.7311 -0.1662 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4848 -1.5336 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 0.7389 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8165 -1.9989 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6331 0.2786 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7632 1.0599 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 -1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0978 0.3929 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5961 2.4577 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 1.5745 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 -0.5570 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1504 -1.5728 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3869 -0.0875 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 -2.2255 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0979 1.7909 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0340 -3.0547 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 2.7938 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0617 2.7944 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6021 2.8744 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7493 -0.8124 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5786 0.5159 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5746 0.5257 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0197 -0.9713 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 2 1 0
5 3 2 0
6 5 1 0
7 5 1 0
7 4 2 0
8 1 1 0
9 6 1 0
10 8 2 0
11 8 1 0
12 7 1 0
13 11 1 0
14 2 1 0
15 3 1 0
16 4 1 0
17 9 1 0
18 9 1 0
19 9 1 0
20 12 1 0
21 13 1 0
22 13 1 0
23 13 1 0
M END
> <ligand_id> (2595)
VXX_2YE3_A_1224
> <dft_energy> (2595)
-408079.05857298936
$$$$
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
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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
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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
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-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
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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
> <ligand_id> (2596)
VYI_5APH_A_1510
> <dft_energy> (2596)
-1095062.3850378129
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
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3.6369 1.3395 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3871 -0.1617 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0469 1.3780 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4486 2.4579 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4737 -2.8482 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 9 1 0
11 10 2 0
12 11 1 0
13 12 1 0
14 13 2 0
15 11 1 0
16 15 2 0
16 8 1 0
17 16 1 0
18 1 1 0
19 2 1 0
20 3 1 0
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22 5 1 0
23 9 1 0
24 10 1 0
25 12 1 0
26 12 1 0
27 13 1 0
28 14 1 0
29 14 1 0
30 15 1 0
31 17 1 0
M END
> <ligand_id> (2597)
W1G_4BNL_G_1258
> <dft_energy> (2597)
-458679.74755216495
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
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-1.3032 -0.7666 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -0.1364 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4007 0.3081 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6996 0.3720 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5011 -2.0376 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 1.3153 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5080 2.1958 0.0254 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5116 1.6274 0.6133 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1301 1.4276 -1.4420 F 0 0 0 0 0 0 0 0 0 0 0 0
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0.4146 -0.8187 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0960 0.7047 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3575 -2.0809 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1619 -3.0568 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3843 1.2419 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 2 0
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5 2 2 0
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8 3 1 0
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11 10 1 0
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13 10 1 0
14 9 1 0
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15 8 1 0
18 17 2 0
18 16 2 0
18 14 1 0
18 10 1 0
19 3 1 0
20 4 1 0
21 4 1 0
22 5 1 0
23 6 1 0
24 6 1 0
25 7 1 0
26 9 1 0
27 9 1 0
28 15 1 0
M END
> <ligand_id> (2598)
W23_3OMQ_B_1
> <dft_energy> (2598)
-857134.6347705593
$$$$
RDKit 3D
42 46 0 0 0 0 0 0 0 0999 V2000
-3.8021 0.1003 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6236 0.7497 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2247 1.3568 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3468 2.4544 1.3770 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3709 2.0583 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 2.7555 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5239 0.3161 -1.3482 N 0 0 0 0 0 0 0 0 0 0 0 0
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6.9924 -0.0278 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 10 1 0
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19 16 1 0
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26 25 1 0
27 26 2 0
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29 1 1 0
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33 8 1 0
34 10 1 0
35 10 1 0
36 14 1 0
37 19 1 0
38 19 1 0
39 20 1 0
40 21 1 0
41 28 1 0
42 28 1 0
M END
> <ligand_id> (2599)
W2D_4CWQ_A_1224
> <dft_energy> (2599)
-1057218.83150308
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
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3.6048 2.0923 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0237 2.9942 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7925 0.9767 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
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5 3 1 0
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13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
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17 12 1 0
18 17 1 0
19 18 1 0
19 11 1 0
20 18 2 0
21 12 1 0
21 11 2 0
22 1 1 0
23 1 1 0
24 1 1 0
25 6 1 0
26 7 1 0
27 8 1 0
28 9 1 0
29 13 1 0
30 14 1 0
31 15 1 0
32 16 1 0
33 19 1 0
M END
> <ligand_id> (2600)
W2E_4BUI_A_2166
> <dft_energy> (2600)
-597905.8916739861
$$$$
RDKit 3D
44 48 0 0 0 0 0 0 0 0999 V2000
1.6879 1.9898 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0263 1.9465 0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 2.2096 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6756 1.4222 3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1563 1.3870 3.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 8 1 0
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11 4 1 0
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14 13 1 0
15 14 1 0
15 8 2 0
16 14 2 0
16 10 1 0
17 12 1 0
17 11 2 0
18 10 1 0
19 13 1 0
20 19 2 0
21 20 1 0
21 12 2 0
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24 1 1 0
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26 25 1 0
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27 2 1 0
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9 30 1 6
31 15 1 0
32 16 1 0
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35 18 1 0
36 19 1 0
37 20 1 0
38 22 1 0
39 22 1 0
40 22 1 0
41 23 1 0
42 25 1 0
43 26 1 0
44 27 1 0
M END
> <ligand_id> (2601)
W9Z_3ZC5_A_2345
> <dft_energy> (2601)
-725645.1582386312
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
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-1.2630 1.2954 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9609 1.1080 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3015 0.3681 -0.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0969 2.0031 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1615 2.8302 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 -1.4038 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8473 -3.4134 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1159 0.1430 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3704 1.7350 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6560 0.3589 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 -1.3890 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0806 -1.6510 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4892 -1.5041 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8432 1.9868 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2008 0.3452 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2954 0.5609 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1272 2.0944 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8284 0.7150 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 5 1 0
9 8 1 0
10 9 2 0
10 4 1 0
13 12 1 0
14 7 1 0
15 14 1 0
16 15 1 0
16 13 1 0
16 11 1 0
17 2 1 0
18 7 1 0
19 8 1 0
20 9 1 0
21 11 1 0
22 11 1 0
23 11 1 0
24 12 1 0
25 13 1 0
26 13 1 0
27 14 1 0
28 14 1 0
29 15 1 0
30 15 1 0
16 31 1 1
M END
> <ligand_id> (2602)
WA2_3T4O_A_400
> <dft_energy> (2602)
-464106.0966133572
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
3.5666 1.2010 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1948 1.3173 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8790 0.3239 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9921 -0.4127 -1.0472 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.4186 2.7236 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9246 2.0894 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0193 0.0298 -2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2042 0.3526 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4345 -1.2496 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1183 -1.1480 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -2.8905 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 -1.1055 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 -2.5358 2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 -2.8556 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 4 1 0
7 6 2 0
8 7 1 0
9 8 2 0
10 9 1 0
11 9 1 0
12 8 1 0
13 12 2 0
13 10 1 0
14 12 1 0
15 3 1 0
16 15 2 0
16 7 1 0
17 5 1 0
17 1 1 0
18 17 1 0
19 1 2 0
20 5 1 0
21 20 1 0
22 21 1 0
23 22 1 0
24 2 1 0
5 25 1 6
26 6 1 0
27 11 1 0
28 11 1 0
29 11 1 0
30 14 1 0
31 14 1 0
32 14 1 0
33 15 1 0
34 16 1 0
35 18 1 0
36 18 1 0
37 18 1 0
38 21 1 0
39 21 1 0
40 22 1 0
41 22 1 0
42 23 1 0
M END
> <ligand_id> (2603)
WDR_3SVF_A_1
> <dft_energy> (2603)
-682128.5244375222
$$$$
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
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-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
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0.4350 -1.1279 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
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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
> <ligand_id> (2604)
WDX_4WDX_B_402
> <dft_energy> (2604)
-578361.8087757052
$$$$
RDKit 3D
36 39 0 0 0 0 0 0 0 0999 V2000
1.3012 -2.5570 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 1.1066 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4356 -1.6466 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3730 3.1123 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5094 -3.3319 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 0.5105 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8697 0.9705 -0.9159 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.9174 -3.4816 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3158 -2.9687 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3278 0.2335 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0359 2.9172 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 -3.9020 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0539 -3.8866 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7872 1.0080 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9645 0.4969 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2969 1.5425 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 2 2 0
7 5 2 0
7 1 1 0
8 2 1 0
9 5 1 0
10 9 2 0
10 3 1 0
11 6 2 0
11 4 1 0
12 8 2 0
12 6 1 0
13 8 1 0
14 13 2 0
14 7 1 0
15 13 1 0
17 14 1 0
18 16 1 0
19 16 1 0
19 9 1 0
20 15 2 0
21 16 2 0
22 18 1 0
22 10 1 0
23 17 1 0
23 15 1 0
24 11 1 0
25 12 1 0
26 1 1 0
27 2 1 0
28 3 1 0
29 4 1 0
30 5 1 0
31 6 1 0
32 17 1 0
33 17 1 0
34 18 1 0
35 18 1 0
36 19 1 0
M END
> <ligand_id> (2605)
WFF_3WFF_A_1001
> <dft_energy> (2605)
-783602.6329896487
$$$$
RDKit 3D
39 42 0 0 0 0 0 0 0 0999 V2000
1.1401 -2.3037 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9459 1.4308 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3060 1.3294 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4974 -2.0802 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3295 2.7050 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3387 -1.4369 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3018 -0.1378 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0916 -0.9945 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1615 3.4277 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2346 1.2307 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1193 -2.7424 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8322 1.1085 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9844 0.3710 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 -3.6209 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5679 -4.8107 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3974 1.4177 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 6 2 0
12 5 1 0
13 8 1 0
14 13 2 0
14 9 1 0
15 13 1 0
17 16 1 0
18 14 1 0
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20 10 1 0
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22 16 2 0
23 17 1 0
23 11 1 0
24 18 1 0
24 15 1 0
25 12 1 0
26 1 1 0
27 2 1 0
28 3 1 0
29 4 1 0
30 5 1 0
31 6 1 0
32 7 1 0
33 17 1 0
34 17 1 0
18 35 1 1
36 19 1 0
37 19 1 0
38 19 1 0
39 20 1 0
M END
> <ligand_id> (2606)
WFG_3WFG_A_1001
> <dft_energy> (2606)
-745981.3062925892
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
-1.7667 -1.1773 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1281 2.5257 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0500 1.3695 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4403 0.6274 1.1768 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5933 0.7665 -1.3712 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.3720 -0.5260 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 -1.5870 0.7793 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.1262 3.0872 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4739 3.1702 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6427 -2.0750 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2163 -1.5355 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
5 1 1 0
6 5 2 0
7 6 1 0
8 6 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 10 2 0
13 12 1 0
14 13 2 0
14 11 1 0
15 14 1 0
16 1 1 0
17 2 1 0
18 3 1 0
19 8 1 0
20 8 1 0
21 9 1 0
22 9 1 0
23 15 1 0
24 15 1 0
M CHG 2 4 1 7 -1
M END
> <ligand_id> (2607)
WHF_2YHU_A_302
> <dft_energy> (2607)
-868945.6399454473
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
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-3.6878 -2.0230 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8568 -1.0766 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9298 0.0607 -0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4064 0.3035 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0569 -1.2743 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6822 0.4014 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1148 -0.7908 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2776 0.1689 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8851 -0.7160 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1815 1.7167 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 0.4854 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6487 -0.6915 0.4132 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5884 1.7516 1.6057 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6263 1.1734 -1.7871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6710 -2.1746 -0.6171 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0162 -3.1150 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 -2.8730 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5340 -1.1649 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6776 0.7904 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9416 1.2490 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8908 -1.8050 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9893 2.4450 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4923 3.0848 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3719 2.8551 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1858 -1.4466 2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3290 0.3253 2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4332 2.4919 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3191 -1.3522 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
6 4 2 0
7 4 1 0
8 5 2 0
8 2 1 0
9 5 1 0
9 3 2 0
10 7 2 0
11 7 1 0
13 12 1 0
15 8 1 0
16 12 2 0
16 10 1 0
17 12 1 0
17 11 1 0
18 15 1 0
18 13 1 0
19 11 2 0
20 13 2 0
21 14 1 0
21 9 1 0
22 10 1 0
22 6 1 0
23 1 1 0
24 2 1 0
25 3 1 0
26 4 1 0
27 5 1 0
28 6 1 0
29 14 1 0
30 14 1 0
31 14 1 0
32 15 1 0
33 15 1 0
34 17 1 0
35 18 1 0
M END
> <ligand_id> (2608)
WLL_3WV3_A_308
> <dft_energy> (2608)
-858636.9707629831
$$$$
RDKit 3D
19 19 0 0 0 0 0 0 0 0999 V2000
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0.5573 0.1407 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1677 -0.9704 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 -1.1428 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 -0.2056 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 0.9066 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5266 0.3984 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1242 -2.0145 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4304 -1.8465 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7418 1.9354 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5718 -1.6716 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 -2.0042 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3192 -0.3408 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2015 1.6338 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 2 0
4 2 1 0
5 4 1 0
6 2 1 0
7 6 2 0
8 6 1 0
9 8 2 0
10 9 1 0
11 10 2 0
11 7 1 0
12 4 1 0
13 5 1 0
14 5 1 0
15 7 1 0
16 8 1 0
17 9 1 0
18 10 1 0
19 11 1 0
M END
> <ligand_id> (2609)
WM3_4N1R_A_201
> <dft_energy> (2609)
-559706.9655403116
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
1.0626 -1.1813 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4337 -1.0218 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9942 0.2310 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1806 1.3208 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8072 1.1674 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2381 -0.0870 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 -0.3292 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7181 -1.3961 -0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0114 0.7340 0.1986 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4101 0.5835 0.3165 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 -2.1508 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0664 -1.8744 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0654 0.3584 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6189 2.2947 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1864 2.0205 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6403 1.5363 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8546 0.8987 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5877 -0.4212 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 7 2 0
9 7 1 0
10 9 1 0
11 1 1 0
12 2 1 0
13 3 1 0
14 4 1 0
15 5 1 0
16 9 1 0
17 10 1 0
18 10 1 0
M END
> <ligand_id> (2610)
WM4_4N1S_A_202
> <dft_energy> (2610)
-286509.650246015
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
1.3124 -0.9718 -0.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2622 -1.9662 -0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6579 0.2812 0.5311 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8794 0.8312 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5651 1.3368 0.3369 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5588 1.8106 -0.9904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8189 0.7314 0.6153 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8258 1.6667 0.3287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9951 -0.5623 -0.2098 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0553 -1.4693 0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3187 -1.2623 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4297 -0.5395 -0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3346 -0.7016 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9417 -2.5396 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7073 -0.0065 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5022 0.1031 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7466 2.1766 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4756 2.0159 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9057 0.4900 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5865 2.0891 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9906 -0.2971 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3567 -1.4334 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3460 -2.2309 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3438 0.3679 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 3 1 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 1 0
9 7 1 0
10 9 1 0
10 1 1 0
11 9 1 0
12 11 1 0
1 13 1 6
14 2 1 0
3 15 1 1
16 4 1 0
5 17 1 1
18 6 1 0
7 19 1 1
20 8 1 0
9 21 1 6
22 11 1 0
23 11 1 0
24 12 1 0
M END
> <ligand_id> (2611)
WOO_3WW4_A_403
> <dft_energy> (2611)
-431509.78031937446
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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0.6835 -0.5496 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5889 -1.0176 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0754 -0.8939 -0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 0.3671 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 0.8970 0.1234 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1966 1.2868 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9147 0.8195 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1051 1.6859 0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 1.2937 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2522 1.9096 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0965 1.8206 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6015 -0.2362 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9370 -0.8711 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9681 -0.2310 -0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9195 -2.3652 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6644 1.8293 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2297 0.2272 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 2.2784 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0761 2.6790 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1543 2.9944 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 1.6531 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8398 1.5297 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0070 2.9052 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5671 1.3837 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 1.5515 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 -2.6209 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9154 -2.7640 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 -2.7959 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 2 1 0
6 5 2 0
7 6 1 0
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9 8 1 0
9 3 2 0
10 9 1 0
11 10 1 0
12 11 1 0
13 11 1 0
14 11 1 0
14 4 2 0
15 14 1 0
16 15 2 0
17 15 1 0
18 7 1 0
19 7 1 0
20 8 1 0
21 10 1 0
22 12 1 0
23 12 1 0
24 12 1 0
25 13 1 0
26 13 1 0
27 13 1 0
28 17 1 0
29 17 1 0
30 17 1 0
M END
> <ligand_id> (2612)
WSD_4CUL_B_800
> <dft_energy> (2612)
-510591.8604130761
$$$$
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
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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
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-3.8345 -0.7607 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
> <ligand_id> (2613)
WST_2POG_A_201
> <dft_energy> (2613)
-579243.1556060085
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
-0.1460 -1.1399 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 0.0720 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2359 -1.0829 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7241 -2.3239 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4063 1.3607 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1147 -0.2154 0.4789 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9716 1.0700 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1763 2.4695 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3953 -0.0124 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3342 -0.7095 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2100 0.9911 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1768 0.3089 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1909 3.4539 -0.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1658 -0.6709 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2150 -3.2631 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5956 1.4677 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9652 0.9319 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 3.4627 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 -0.9565 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2257 0.3858 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3694 -0.8326 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8560 -1.6829 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2018 1.1272 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 1.9558 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6143 1.2520 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4104 -0.0581 -2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 1 2 0
5 2 2 0
6 2 1 0
7 3 1 0
8 4 1 0
9 8 1 0
9 5 1 0
10 5 1 0
11 6 2 0
12 7 1 0
13 7 1 0
14 8 2 0
15 11 1 0
15 10 2 0
16 12 1 0
17 13 1 0
18 15 1 0
19 17 1 0
19 16 1 0
20 3 1 0
21 3 1 0
22 4 1 0
23 6 1 0
24 10 1 0
25 11 1 0
26 12 1 0
27 12 1 0
28 13 1 0
29 13 1 0
30 16 1 0
31 16 1 0
32 17 1 0
33 17 1 0
34 18 1 0
M END
> <ligand_id> (2614)
WY3_5ANG_A_1299
> <dft_energy> (2614)
-563994.6487919171
$$$$
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
-3.9253 1.5201 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8693 2.1792 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3556 0.1495 -0.9129 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2151 -0.4300 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1231 -1.6977 -0.2391 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 -2.0474 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0892 -1.0108 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3919 -0.0332 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5887 -0.1923 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4624 0.8694 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1586 2.0943 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9827 2.2505 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0995 1.1939 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 -2.3362 0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4466 -3.4927 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2172 -4.0356 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8159 -1.1568 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3840 0.7415 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8423 2.9243 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7531 3.1996 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1961 1.3174 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 1 0
9 5 2 0
10 7 1 0
11 8 2 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 11 1 0
19 1 1 0
20 1 1 0
21 2 1 0
22 3 1 0
23 3 1 0
24 4 1 0
25 10 1 0
26 10 1 0
27 13 1 0
28 14 1 0
29 15 1 0
30 16 1 0
31 17 1 0
M CHG 2 9 1 18 -1
M END
> <ligand_id> (2615)
X02_3QQK_A_497
> <dft_energy> (2615)
-716277.560095925
$$$$
RDKit 3D
40 41 0 0 0 0 0 0 0 0999 V2000
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-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
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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
> <ligand_id> (2616)
X03_3QQL_A_299
> <dft_energy> (2616)
-504142.3458963372
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
3.4569 1.8050 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4278 0.8497 -0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7300 -0.4919 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6885 -1.3538 0.2001 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.3659 -1.0225 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6944 2.5369 -0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5784 2.4305 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2901 0.7035 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5010 0.2533 0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.1993 2.2966 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5353 2.5583 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8439 -2.8860 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1774 -3.3239 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4496 -3.0896 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2403 3.2699 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7730 1.4297 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2025 -0.2508 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2115 1.4618 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5667 -0.7104 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 -0.4605 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3226 -0.6404 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1236 -2.0345 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 3 1 0
6 5 1 0
7 5 1 0
8 7 2 0
9 7 1 0
10 9 2 0
10 2 1 0
11 10 1 0
12 11 2 0
13 12 1 0
13 9 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 15 1 0
18 17 1 0
19 1 1 0
20 1 1 0
21 1 1 0
22 6 1 0
23 6 1 0
24 6 1 0
25 12 1 0
26 14 1 0
27 14 1 0
15 28 1 6
29 16 1 0
30 17 1 0
31 17 1 0
32 18 1 0
M END
> <ligand_id> (2617)
X0T_2X0Y_A_1625
> <dft_energy> (2617)
-571073.4653605272
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
-2.0363 -1.3122 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7820 0.6529 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8309 1.2503 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4052 1.3718 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8405 -1.3117 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 0.6763 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9139 2.6533 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6022 -0.7478 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9297 -2.7146 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4160 -1.4497 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7918 -0.7516 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9672 -0.4416 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4161 -0.7412 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4139 1.2477 -0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 2.4485 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4511 3.0861 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4496 3.0839 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9780 2.8837 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9949 -2.9401 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4668 -3.1466 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4677 -3.1486 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 -2.5256 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8912 -0.3104 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5600 -1.8181 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 -0.3113 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 2 0
6 4 1 0
6 3 1 0
7 3 1 0
8 6 2 0
8 5 1 0
9 5 1 0
10 8 1 0
11 10 2 0
11 2 1 0
11 1 1 0
12 1 2 0
13 12 1 0
14 12 1 0
14 2 1 0
15 4 1 0
16 7 1 0
17 7 1 0
18 7 1 0
19 9 1 0
20 9 1 0
21 9 1 0
22 10 1 0
23 13 1 0
24 13 1 0
25 13 1 0
M END
> <ligand_id> (2618)
X0W_2X0W_B_1291
> <dft_energy> (2618)
-622196.0043473291
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
0.8827 -1.0497 -0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 -1.0608 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9874 0.0233 -0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3161 1.1767 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9875 1.2962 0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3050 0.1580 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8257 -2.2606 0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0348 2.3109 -0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1523 0.2319 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9565 -0.9241 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3460 -0.7831 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 0.4652 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 1.6086 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7669 1.4865 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4486 -2.1644 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8253 -2.2949 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2756 -3.0947 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 3.1897 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0346 2.2574 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9441 -1.6811 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0050 0.5525 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5973 2.5854 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1278 2.3553 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4624 -2.0710 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 2 1 0
8 4 1 0
9 6 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 10 1 0
16 7 1 0
17 7 1 0
18 8 1 0
19 8 1 0
20 11 1 0
21 12 1 0
22 13 1 0
23 14 1 0
24 15 1 0
M END
> <ligand_id> (2619)
X11_4QNA_A_401
> <dft_energy> (2619)
-437953.72931976896
$$$$
RDKit 3D
56 60 0 0 0 0 0 0 0 0999 V2000
3.9127 -0.7787 -2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9350 2.9476 0.3814 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.1412 -0.4387 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0060 3.8778 -1.7376 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 0.3014 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7368 0.1788 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0530 -0.2436 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 -0.5552 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2081 0.4180 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5084 -0.3232 2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8181 -0.1520 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2722 -1.8485 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7489 -1.4505 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 3.9648 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2748 4.4821 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2567 -2.7240 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9614 0.6903 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9278 0.7109 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0
7 4 2 0
9 7 1 0
10 9 2 0
11 10 1 0
12 11 2 0
12 4 1 0
12 3 1 0
13 3 1 0
14 9 1 1
14 5 1 0
15 14 1 0
15 6 2 0
15 2 1 0
16 8 2 0
16 5 1 0
16 2 1 0
17 2 1 0
18 14 1 0
18 19 1 1
20 19 1 0
21 20 1 0
22 21 1 0
23 22 1 0
23 18 1 0
24 22 1 0
25 24 1 0
26 25 1 0
26 20 1 0
27 25 1 0
27 18 1 0
28 1 1 0
29 1 1 0
30 1 1 0
31 5 1 0
32 7 1 0
33 8 1 0
34 10 1 0
35 11 1 0
36 13 1 0
37 13 1 0
38 13 1 0
39 17 1 0
40 17 1 0
41 17 1 0
42 19 1 0
43 19 1 0
20 44 1 1
45 21 1 0
46 21 1 0
22 47 1 6
48 23 1 0
49 23 1 0
50 24 1 0
51 24 1 0
25 52 1 1
53 26 1 0
54 26 1 0
55 27 1 0
56 27 1 0
M END
> <ligand_id> (2620)
X17_3INE_A_1
> <dft_energy> (2620)
-735054.0121103985
$$$$
RDKit 3D
43 46 0 0 0 0 0 0 0 0999 V2000
-5.2402 0.9090 2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8139 1.5860 0.9165 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4895 1.6073 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5392 1.5527 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9863 2.4134 -1.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 0.3658 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6005 1.5354 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9358 1.3897 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4518 0.1592 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7687 0.0034 0.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.2802 -0.7891 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2066 2.4815 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6038 2.2355 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2358 0.8367 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0236 -1.8871 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5543 -2.5686 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
6 3 1 0
7 6 2 0
8 7 1 0
8 5 2 0
9 8 1 0
10 9 2 0
11 9 1 0
12 11 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 15 1 0
18 17 2 0
18 12 1 0
19 18 1 0
20 19 1 0
20 11 2 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 2 0
25 24 1 0
26 24 1 0
27 26 2 0
27 21 1 0
28 1 1 0
29 1 1 0
30 1 1 0
31 4 1 0
32 5 1 0
33 6 1 0
34 7 1 0
35 13 1 0
36 14 1 0
37 16 1 0
38 17 1 0
39 22 1 0
40 23 1 0
41 25 1 0
42 26 1 0
43 27 1 0
M END
> <ligand_id> (2621)
X1H_2X1H_A_2002
> <dft_energy> (2621)
-971348.9924008229
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
-2.2718 -0.6640 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7543 -1.6087 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1777 -1.5937 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1727 2.6808 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7140 2.6701 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2558 1.6326 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 2.2057 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1541 0.1731 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0183 -2.0208 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3048 -1.0908 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5209 -0.1454 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3079 -1.0959 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 -3.1716 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9664 2.5307 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4809 3.3360 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 1 0
5 3 2 0
6 5 1 0
7 6 2 0
7 1 1 0
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9 8 2 0
10 9 1 0
11 10 2 0
12 11 1 0
13 12 2 0
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15 10 1 0
16 4 1 0
17 15 1 0
18 17 1 0
18 9 1 0
19 12 1 0
20 18 2 0
21 1 1 0
22 2 1 0
23 5 1 0
24 6 1 0
25 8 1 0
26 11 1 0
27 13 1 0
28 14 1 0
29 16 1 0
30 16 1 0
31 16 1 0
32 17 1 0
33 19 1 0
34 19 1 0
M END
> <ligand_id> (2622)
X2L_2X2L_A_2015
> <dft_energy> (2622)
-551393.7101240798
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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-0.5848 -3.6305 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3598 0.5800 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2368 2.6031 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3736 2.8827 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 1.1678 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0148 1.9523 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3938 -1.4503 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8266 -1.8699 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4088 0.0173 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5470 2.3295 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1260 2.7473 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 2 0
5 4 1 0
6 5 1 0
7 6 2 0
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10 9 1 0
11 10 2 0
11 6 1 0
12 5 2 0
13 4 1 0
14 13 1 0
14 1 2 0
15 14 1 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
22 3 1 0
23 3 1 0
24 7 1 0
25 8 1 0
26 9 1 0
27 10 1 0
28 11 1 0
29 15 1 0
30 17 1 0
31 18 1 0
32 19 1 0
33 20 1 0
34 21 1 0
M END
> <ligand_id> (2623)
X36_3QTR_A_497
> <dft_energy> (2623)
-788086.9271981878
$$$$
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
-1.2369 -1.1697 -0.0668 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0043 -1.7062 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1803 -3.0277 -0.2119 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.4412 -1.1749 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4673 -0.1009 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 1.0343 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3422 1.9861 -0.7754 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3488 1.8550 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5114 0.7500 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5546 -0.2474 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2474 0.9623 0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0
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6.0601 2.6706 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3622 0.6735 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6275 -1.1331 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0144 1.9453 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8398 -1.8617 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5458 2.3400 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 5 2 0
13 4 1 0
14 13 1 0
14 1 2 0
15 14 1 0
16 15 1 0
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18 17 1 0
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20 19 1 0
21 20 2 0
21 16 1 0
22 3 1 0
23 3 1 0
24 7 1 0
25 9 1 0
26 10 1 0
27 11 1 0
28 15 1 0
29 17 1 0
30 18 1 0
31 19 1 0
32 20 1 0
33 21 1 0
M END
> <ligand_id> (2624)
X3A_3QTW_A_451
> <dft_energy> (2624)
-798156.2503846197
$$$$
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
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-7.8592 0.1497 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 13 1 0
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17 16 1 0
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26 18 1 0
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26 4 1 0
27 2 1 0
28 3 1 0
29 3 1 0
30 4 1 0
31 4 1 0
32 11 1 0
33 12 1 0
34 13 1 0
35 15 1 0
36 16 1 0
37 17 1 0
38 19 1 0
39 20 1 0
M END
> <ligand_id> (2625)
X42_3QTZ_A_453
> <dft_energy> (2625)
-1229531.991811104
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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12 5 2 0
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14 13 1 0
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32 9 1 0
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35 15 1 0
36 20 1 0
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39 24 1 0
40 28 1 0
41 28 1 0
M CHG 4 13 1 15 1 18 -1 19 -1
M END
> <ligand_id> (2626)
X43_3QTX_A_299
> <dft_energy> (2626)
-1295629.7533215182
$$$$
RDKit 3D
51 54 0 0 0 0 0 0 0 0999 V2000
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23 22 1 0
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24 19 1 0
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30 1 1 0
31 1 1 0
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34 8 1 0
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38 14 1 0
39 14 1 0
40 14 1 0
41 18 1 0
42 18 1 0
43 18 1 0
44 20 1 0
45 21 1 0
46 22 1 0
47 24 1 0
48 26 1 0
49 27 1 0
50 28 1 0
51 29 1 0
M END
> <ligand_id> (2627)
X45_3INF_A_1
> <dft_energy> (2627)
-790695.0412318627
$$$$
RDKit 3D
38 40 0 0 0 0 0 0 0 0999 V2000
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13 9 1 0
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23 18 1 0
24 1 1 0
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26 5 1 0
27 6 1 0
28 7 1 0
29 9 1 0
30 10 1 0
31 12 1 0
32 12 1 0
33 12 1 0
34 19 1 0
35 20 1 0
36 21 1 0
37 22 1 0
38 23 1 0
M CHG 2 3 1 8 -1
M END
> <ligand_id> (2628)
X46_3QTS_A_299
> <dft_energy> (2628)
-859998.2334490279
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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5.1591 -2.3056 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5740 1.7693 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0957 1.4848 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 6 1 0
11 10 1 0
12 11 2 0
12 5 1 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
16 11 1 0
17 9 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 9 1 0
22 10 2 0
25 5 2 0
26 5 1 0
27 8 1 0
27 6 1 0
28 19 1 0
28 24 2 0
28 23 2 0
28 4 1 0
29 2 1 0
30 3 1 0
31 3 1 0
32 4 1 0
33 4 1 0
34 13 1 0
35 14 1 0
36 15 1 0
37 16 1 0
38 17 1 0
39 18 1 0
40 20 1 0
41 21 1 0
M CHG 2 5 1 26 -1
M END
> <ligand_id> (2629)
X64_3QXP_A_300
> <dft_energy> (2629)
-1295629.920592013
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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5.8338 2.1315 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2904 2.0336 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4589 -0.1609 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6892 -2.1504 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 4 1 0
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10 6 1 0
10 3 1 0
11 9 2 0
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13 12 2 0
14 13 1 0
15 14 2 0
15 9 1 0
16 3 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
21 16 1 0
22 10 2 0
25 20 1 0
26 8 1 0
26 6 1 0
27 24 2 0
27 23 2 0
27 13 1 0
27 5 1 0
28 2 1 0
29 3 1 0
30 4 1 0
31 4 1 0
32 5 1 0
33 5 1 0
34 11 1 0
35 12 1 0
36 14 1 0
37 15 1 0
38 17 1 0
39 18 1 0
40 19 1 0
41 21 1 0
M END
> <ligand_id> (2630)
X6B_3R9D_A_590
> <dft_energy> (2630)
-1264302.2264031535
$$$$
RDKit 3D
43 45 0 0 0 0 0 0 0 0999 V2000
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3.1810 -1.3820 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4231 1.4734 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7290 1.6162 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 1 0
6 5 1 0
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9 4 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 1 0
14 13 1 0
15 14 2 0
16 15 1 0
17 14 1 0
18 17 2 0
19 18 1 0
19 16 2 0
20 19 1 0
21 20 1 0
22 21 1 0
23 22 2 0
24 23 1 0
24 20 2 0
25 1 1 0
26 1 1 0
27 1 1 0
28 5 1 0
29 5 1 0
6 30 1 6
31 7 1 0
32 8 1 0
33 8 1 0
9 34 1 1
35 12 1 0
36 13 1 0
37 13 1 0
38 15 1 0
39 16 1 0
40 17 1 0
41 18 1 0
42 22 1 0
43 24 1 0
M END
> <ligand_id> (2631)
X6C_4BKS_L_1206
> <dft_energy> (2631)
-706078.2382570177
$$$$
RDKit 3D
42 45 0 0 0 0 0 0 0 0999 V2000
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0.4726 1.7506 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 2 1 0
5 3 2 0
8 6 2 0
9 7 1 0
10 5 1 0
10 4 2 0
11 10 1 0
11 7 2 0
11 6 1 0
12 9 2 0
12 8 1 0
14 13 2 0
16 13 1 0
18 12 1 0
19 18 1 0
20 15 2 0
20 13 1 0
21 17 2 0
21 14 1 0
22 15 1 0
22 14 1 0
23 17 1 0
23 16 1 0
24 17 1 0
25 16 2 0
26 18 2 0
27 19 1 0
27 15 1 0
28 1 1 0
29 2 1 0
30 3 1 0
31 4 1 0
32 5 1 0
33 6 1 0
34 7 1 0
35 8 1 0
36 9 1 0
37 19 1 0
38 19 1 0
39 22 1 0
40 23 1 0
41 24 1 0
42 24 1 0
M END
> <ligand_id> (2632)
X6L_4CWB_A_1163
> <dft_energy> (2632)
-976646.9735004407
$$$$
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
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-2.8990 -0.5545 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1465 -2.2381 -0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6982 -1.7025 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5538 -2.1071 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6876 -0.3918 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6856 1.1948 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6175 1.6739 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5140 3.6346 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6739 3.4012 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1462 -0.1289 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2361 -1.8380 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4883 0.3957 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8499 0.3399 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7824 -0.8002 -2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9976 -1.3502 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0
6 5 1 0
6 1 1 0
7 6 2 0
8 7 1 0
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9 4 1 0
10 5 1 0
10 2 1 0
11 1 1 0
12 11 1 0
13 12 1 0
13 3 2 0
14 3 1 0
15 14 2 0
16 15 1 0
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17 10 2 0
18 1 1 0
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20 2 1 0
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22 7 1 0
23 8 1 0
24 9 1 0
25 11 1 0
26 11 1 0
27 13 1 0
28 14 1 0
29 15 1 0
30 16 1 0
M END
> <ligand_id> (2633)
X76_3R1Y_A_488
> <dft_energy> (2633)
-466386.8647455031
$$$$
RDKit 3D
35 38 0 0 0 0 0 0 0 0999 V2000
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0.7697 3.3374 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4251 -2.5032 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4602 2.9781 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1004 3.5187 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1694 3.2860 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4550 4.1764 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9516 -1.0606 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5045 1.2860 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 3 2 0
5 1 1 0
8 6 2 0
8 3 1 0
9 8 1 0
9 7 2 0
9 2 1 0
10 6 1 0
11 10 2 0
11 4 1 0
12 5 2 0
12 7 1 0
14 13 2 0
14 10 1 0
15 13 1 0
17 14 1 0
18 15 2 0
19 18 1 0
19 16 1 0
20 16 1 0
20 15 1 0
20 11 1 0
21 16 2 0
22 12 1 0
23 1 1 0
24 2 1 0
25 3 1 0
26 4 1 0
27 5 1 0
28 6 1 0
29 7 1 0
30 13 1 0
31 17 1 0
32 17 1 0
33 17 1 0
34 19 1 0
35 22 1 0
M END
> <ligand_id> (2634)
X8I_2X8I_A_1270
> <dft_energy> (2634)
-609346.9506682514
$$$$
RDKit 3D
26 25 0 0 0 0 0 0 0 0999 V2000
-3.0680 -0.9420 0.3023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7124 -0.1944 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7096 0.9187 -0.4611 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0081 1.4182 0.8219 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4977 1.7481 -0.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.7102 -0.9187 0.4613 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0058 -1.4197 -0.8219 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7149 0.1936 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 0.9413 -0.3062 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3007 -1.4941 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3062 -0.8239 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0209 2.2049 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8248 -1.7461 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6401 -0.2729 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3119 0.8230 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2997 1.4945 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
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9 7 1 0
10 9 1 0
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13 1 1 0
14 2 1 0
15 2 1 0
3 16 1 6
17 4 1 0
5 18 1 6
19 6 1 0
7 20 1 1
21 8 1 0
9 22 1 1
23 10 1 0
24 11 1 0
25 11 1 0
26 12 1 0
M END
> <ligand_id> (2635)
X9X_4WT7_B_401
> <dft_energy> (2635)
-432258.76045597036
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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1.4449 1.0019 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8149 1.1662 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0911 -1.1320 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2488 2.1164 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8394 1.5261 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2930 2.4333 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 1 1 0
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25 13 1 0
26 14 1 0
27 15 1 0
28 15 1 0
29 16 1 0
30 16 1 0
31 17 1 0
32 17 1 0
M END
> <ligand_id> (2636)
XAV_3KR8_A_1163
> <dft_energy> (2636)
-893182.4917019818
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
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2.5360 1.7781 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2940 -2.4345 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
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18 17 1 0
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19 11 1 0
19 2 1 0
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21 10 1 0
21 9 1 0
21 8 1 0
21 20 1 0
22 1 1 0
23 11 1 0
24 12 1 0
25 13 1 0
26 14 1 0
27 15 1 0
28 15 1 0
29 16 1 0
30 16 1 0
31 17 1 0
32 17 1 0
M END
> <ligand_id> (2637)
XAV_3UH4_A_1
> <dft_energy> (2637)
-893182.7450335684
$$$$
RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
-2.9337 -1.3535 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7371 -0.2764 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4087 0.3067 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 -0.7677 -0.1304 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9745 1.5666 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3587 1.6304 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1249 0.5728 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4924 -0.5928 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3709 -2.3086 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8156 -0.3629 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 2.0660 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3725 2.4414 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8831 2.5663 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2484 -1.5665 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8223 -2.5517 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8864 -1.9647 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 1 0
7 6 2 0
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9 8 2 0
10 9 1 0
11 10 2 0
11 7 1 0
12 11 1 0
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13 1 1 0
14 1 1 0
15 2 1 0
16 4 1 0
17 8 1 0
18 9 1 0
19 12 1 0
20 12 1 0
21 13 1 0
M END
> <ligand_id> (2638)
XDK_2XDK_A_1226
> <dft_energy> (2638)
-355920.6656260447
$$$$
RDKit 3D
31 31 0 0 0 0 0 0 0 0999 V2000
3.6737 1.7653 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1972 -2.8190 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 1 0
3 2 1 0
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13 11 1 0
14 1 1 0
15 1 1 0
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20 3 1 0
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22 4 1 0
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24 8 1 0
25 8 1 0
26 9 1 0
27 9 1 0
28 10 1 0
29 10 1 0
30 13 1 0
31 13 1 0
M END
> <ligand_id> (2639)
XEN_5CPO_B_401
> <dft_energy> (2639)
-362099.110767148
$$$$
RDKit 3D
34 36 0 0 0 0 0 0 0 0999 V2000
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1.6625 2.8224 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1031 1.2601 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5517 -0.4014 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4055 1.9669 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8934 1.3877 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5950 -0.8243 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0820 -0.2866 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3097 1.4690 -2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9433 -0.1375 -2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8273 0.9395 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
9 4 1 0
10 9 1 0
11 10 2 0
12 10 1 0
12 2 1 0
13 12 2 0
14 13 1 0
14 11 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 1 1 0
20 1 1 0
21 5 1 0
22 6 1 0
23 7 1 0
24 8 1 0
25 11 1 0
26 15 1 0
27 15 1 0
28 16 1 0
29 16 1 0
30 17 1 0
31 17 1 0
32 18 1 0
33 18 1 0
34 18 1 0
M END
> <ligand_id> (2640)
XG1_4QC0_A_910
> <dft_energy> (2640)
-478589.80734766525
$$$$
RDKit 3D
41 43 0 0 0 0 0 0 0 0999 V2000
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0.4114 1.7584 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5647 2.1161 0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.5903 1.7363 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1792 0.1587 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9646 -1.1302 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0037 -0.0604 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4262 -1.4770 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 -3.0531 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1000 -2.4621 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 3 1 0
5 2 1 0
6 5 2 0
7 6 1 0
8 6 1 0
8 4 2 0
9 8 1 0
10 9 1 0
11 10 2 0
12 10 1 0
13 12 2 0
14 13 1 0
15 14 1 0
16 15 2 0
17 16 1 0
17 13 1 0
18 17 2 0
18 11 1 0
19 16 1 0
20 19 1 0
21 20 1 0
22 20 1 0
23 22 1 0
24 23 2 0
25 23 2 0
26 23 1 0
27 3 1 0
28 4 1 0
29 5 1 0
30 14 1 0
31 18 1 0
32 19 1 0
20 33 1 6
34 21 1 0
35 21 1 0
36 21 1 0
37 22 1 0
38 22 1 0
39 26 1 0
40 26 1 0
41 26 1 0
M END
> <ligand_id> (2641)
XI2_3FMM_A_361
> <dft_energy> (2641)
-1053493.1241457476
$$$$
RDKit 3D
19 20 0 0 0 0 0 0 0 0999 V2000
0.8682 0.8520 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4301 -0.3204 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5297 -1.3489 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7202 -0.7748 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8264 0.9759 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5539 1.5085 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4861 0.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 -0.5099 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5803 0.7174 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7388 -2.3326 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1704 -2.3691 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0612 -0.7722 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6789 1.6388 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3818 2.5726 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2058 -1.0862 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 -1.0893 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 1.4111 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
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9 8 2 0
9 4 1 0
9 1 1 0
10 2 1 0
11 10 1 0
12 3 1 0
13 5 1 0
14 6 1 0
15 7 1 0
16 8 1 0
17 10 1 0
18 10 1 0
19 11 1 0
M END
> <ligand_id> (2642)
XIY_2XIY_A_1307
> <dft_energy> (2642)
-310460.12001784967
$$$$
RDKit 3D
47 49 0 0 0 0 0 0 0 0999 V2000
1.2523 -2.0904 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0536 -2.7939 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7160 -3.5038 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7096 -2.5700 0.2947 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.3341 1.4943 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1009 2.8626 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2314 3.4274 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3789 2.7469 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9227 -1.9364 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3301 -3.8310 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2997 4.5071 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 1.6723 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 3 1 0
6 5 1 0
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7 1 1 0
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12 11 2 0
13 12 1 0
14 13 2 0
14 10 1 0
15 14 1 0
16 15 2 0
17 15 1 0
18 17 2 0
19 18 1 0
20 19 2 0
20 16 1 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 1 0
25 23 2 0
26 1 1 0
27 1 1 0
28 2 1 0
29 2 1 0
3 30 1 6
31 24 1 0
32 4 1 0
33 4 1 0
34 5 1 0
35 5 1 0
36 6 1 0
37 6 1 0
7 38 1 1
39 8 1 0
40 11 1 0
41 13 1 0
42 16 1 0
43 17 1 0
44 18 1 0
45 19 1 0
46 21 1 0
47 22 1 0
M END
> <ligand_id> (2643)
XJ1_2XJ1_A_1307
> <dft_energy> (2643)
-694980.228874374
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
-2.8988 0.3151 -0.4881 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3461 -2.1232 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 -0.2859 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6459 0.1158 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 2 1 0
6 5 1 0
7 5 1 0
7 4 1 0
7 8 1 1
9 7 1 0
10 9 1 0
11 1 1 0
2 12 1 1
13 3 1 0
14 3 1 0
5 15 1 6
16 6 1 0
17 8 1 0
18 9 1 0
19 9 1 0
20 10 1 0
M END
> <ligand_id> (2644)
XLF_3CTP_A_401
> <dft_energy> (2644)
-359587.4054359373
$$$$
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
-0.0880 0.1127 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 1.2581 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2853 -0.2109 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5666 -1.3439 0.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 0.1971 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7976 0.8610 -0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7026 0.6082 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4383 2.2349 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7587 -3.1327 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3558 -0.4996 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4924 1.2124 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 -0.0166 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1901 0.0951 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0659 1.5785 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 1 1 0
4 2 1 0
5 3 2 0
6 5 1 0
6 4 2 0
7 4 1 0
8 5 1 0
10 9 2 0
11 9 1 0
11 1 1 0
12 9 1 0
13 12 1 0
14 2 1 0
15 3 1 0
16 6 1 0
17 7 1 0
18 8 1 0
19 11 1 0
20 11 1 0
21 13 1 0
22 13 1 0
23 13 1 0
M END
> <ligand_id> (2645)
XQI_2YE2_A_1225
> <dft_energy> (2645)
-408091.2463815986
$$$$
RDKit 3D
41 44 0 0 0 0 0 0 0 0999 V2000
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2.6542 3.1949 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8011 -3.0209 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9286 -2.7796 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2483 0.1715 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5232 2.7821 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4510 3.8598 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 2.3839 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 2.6730 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5184 4.1561 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 2 0
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6 5 2 0
7 6 1 0
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8 3 1 0
9 8 1 0
10 9 1 0
11 10 2 0
12 11 1 0
13 11 1 0
14 10 1 0
15 14 2 0
16 15 1 0
16 12 2 0
17 16 1 0
18 17 1 0
19 18 1 0
20 18 1 0
21 20 2 0
22 21 1 0
22 19 2 0
23 22 1 0
24 23 1 0
25 24 1 0
25 23 1 0
26 4 1 0
27 5 1 0
28 6 1 0
29 7 1 0
30 12 1 0
31 13 1 0
32 14 1 0
33 15 1 0
34 17 1 0
35 17 1 0
36 19 1 0
37 23 1 0
38 24 1 0
39 24 1 0
40 25 1 0
41 25 1 0
M END
> <ligand_id> (2646)
XTV_5UGU_A_302
> <dft_energy> (2646)
-692643.2925763706
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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1.0019 0.5437 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9912 1.3002 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 2.0764 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6257 0.6494 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9315 -0.5718 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6740 -1.0675 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2866 -1.6037 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 -2.3322 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8012 -0.9588 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2128 -1.4256 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2326 -0.0911 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 2.3099 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2708 -1.1364 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1869 0.8754 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1573 -0.8290 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 1.5867 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7631 1.5939 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7419 2.9796 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0
6 4 1 0
7 6 2 0
8 7 1 0
8 5 2 0
9 8 1 0
10 2 1 0
11 10 2 0
12 11 1 0
12 1 1 0
13 12 2 0
14 13 1 0
15 14 2 0
15 10 1 0
15 9 1 0
16 6 1 0
17 16 2 0
17 5 1 0
18 1 1 0
19 1 1 0
20 1 1 0
21 2 1 0
22 2 1 0
23 3 1 0
24 4 1 0
25 4 1 0
26 5 1 0
27 7 1 0
28 9 1 0
29 9 1 0
30 14 1 0
31 16 1 0
32 17 1 0
M END
> <ligand_id> (2647)
XX8_4N4D_B_201
> <dft_energy> (2647)
-467140.97592409793
$$$$
RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
3.9520 0.5747 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7221 -0.2465 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1942 -0.3574 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1285 1.0176 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4664 0.1062 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2456 1.1394 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9268 -1.3928 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4489 -1.2796 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0231 -0.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1114 -0.9185 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9344 1.2224 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5622 -1.4016 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7670 1.8880 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7302 2.1039 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 -2.3680 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0894 -2.1485 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
3 1 2 0
4 2 2 0
6 4 1 0
7 2 1 0
8 7 2 0
9 8 1 0
9 6 2 0
9 5 1 0
10 5 2 0
11 5 1 0
12 3 1 0
13 4 1 0
14 6 1 0
15 7 1 0
16 8 1 0
M CHG 2 5 1 11 -1
M END
> <ligand_id> (2648)
XXH_4KJX_B_305
> <dft_energy> (2648)
-345413.2322396481
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
-2.7434 -0.3021 0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9348 0.8072 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5011 0.5230 -0.1038 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5322 0.0993 -1.4541 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 1.6866 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 1.1414 0.4661 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6584 -0.2562 0.4741 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0232 -0.8469 -0.7322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 -0.5713 0.7717 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1985 -1.8723 0.4370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3629 -1.0846 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 1.0472 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3504 1.6479 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3756 -0.3633 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 2.4210 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6212 2.1777 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3603 -0.6280 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4671 -0.4646 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0482 -0.4041 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4035 -2.1722 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
3 4 1 6
5 3 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 7 1 0
9 3 1 0
10 9 1 0
11 1 1 0
12 2 1 0
13 2 1 0
14 4 1 0
15 5 1 0
16 5 1 0
7 17 1 1
18 8 1 0
9 19 1 1
20 10 1 0
M END
> <ligand_id> (2649)
XXM_5IBQ_A_401
> <dft_energy> (2649)
-359590.71317736595
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
1.7764 2.2128 -0.1231 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 1.7967 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 0.2804 1.1498 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4709 -0.4448 1.5236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0266 -1.2868 0.4904 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3992 -1.1863 0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3081 -2.1947 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5416 -1.8359 0.3848 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 -0.4998 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4581 0.4743 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0513 1.7214 -0.4609 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7614 1.9921 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 1.1713 -0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1422 -0.0783 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7713 0.2063 -0.2131 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 -0.8996 -0.7790 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9854 -2.0349 -1.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1026 -0.3054 -0.2058 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7364 0.5887 -1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 1.8780 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7387 2.0604 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3168 2.3267 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3851 0.1101 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2485 -2.3395 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9974 -3.1907 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4913 3.0160 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4208 0.9466 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0850 -0.7245 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 -0.1192 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6060 -1.8079 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8080 -1.1292 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1826 1.3908 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
14 6 1 0
15 10 1 0
16 5 1 0
17 16 1 0
18 16 1 0
18 3 1 0
19 18 1 0
20 1 1 0
21 2 1 0
22 2 1 0
3 23 1 1
5 24 1 1
25 7 1 0
26 12 1 0
27 15 1 0
28 15 1 0
16 29 1 6
30 17 1 0
18 31 1 1
32 19 1 0
M END
> <ligand_id> (2650)
XYA_1PR6_C_1247
> <dft_energy> (2650)
-605054.4597141835
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
-2.4925 -3.1566 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 -1.6962 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9659 -1.2852 0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7426 -0.8552 0.1813 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4030 -1.2103 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 -0.1253 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 -0.1533 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7661 0.7382 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6028 1.9826 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 0.2335 0.3031 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9293 -0.9303 -0.3651 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6440 -1.1798 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1924 -2.2810 -1.1372 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4762 1.0040 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2525 2.3425 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3424 3.1744 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6414 2.6902 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8898 1.3569 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7977 0.5189 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4219 -3.7168 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9047 -3.5196 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9287 -3.3054 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0942 -2.2222 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2340 1.9460 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8922 2.8583 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 2.0932 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8849 0.6223 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9609 -2.7685 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7511 2.7164 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1880 4.2179 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4732 3.3669 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8947 0.9778 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 8 1 0
11 10 1 0
12 11 2 0
12 7 1 0
13 12 1 0
14 6 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 14 1 0
19 4 1 0
20 1 1 0
21 1 1 0
22 1 1 0
23 5 1 0
24 9 1 0
25 9 1 0
26 9 1 0
27 10 1 0
28 13 1 0
29 15 1 0
30 16 1 0
31 17 1 0
32 18 1 0
M END
> <ligand_id> (2651)
XZ8_4TS8_A_1203
> <dft_energy> (2651)
-537542.8779367193
$$$$
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
-2.4923 -3.1562 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 -1.6963 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9659 -1.2857 -0.2853 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7426 -0.8553 -0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 -1.2103 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 -0.1253 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 -0.1533 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7661 0.7381 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6028 1.9825 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 0.2335 -0.3030 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9293 -0.9303 0.3652 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6440 -1.1797 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1925 -2.2809 1.1376 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 1.0040 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2526 2.3427 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3424 3.1746 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6414 2.6903 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8898 1.3568 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7977 0.5189 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9283 -3.3028 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9047 -3.5213 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4217 -3.7163 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0941 -2.2222 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 2.0926 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8910 2.8583 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 1.9466 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8848 0.6221 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9610 -2.7683 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7510 2.7165 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1881 4.2181 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4733 3.3670 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8947 0.9778 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 8 1 0
11 10 1 0
12 11 2 0
12 7 1 0
13 12 1 0
14 6 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 14 1 0
19 4 1 0
20 1 1 0
21 1 1 0
22 1 1 0
23 5 1 0
24 9 1 0
25 9 1 0
26 9 1 0
27 10 1 0
28 13 1 0
29 15 1 0
30 16 1 0
31 17 1 0
32 18 1 0
M END
> <ligand_id> (2652)
XZ8_5D7X_A_802
> <dft_energy> (2652)
-537543.8143744066
$$$$
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
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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
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-3.1881 -2.7174 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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-0.2848 1.8738 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
> <ligand_id> (2653)
Y17_6PS9_A_201
> <dft_energy> (2653)
-636312.2013667228
$$$$
RDKit 3D
41 44 0 0 0 0 0 0 0 0999 V2000
1.8470 -2.1855 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 -3.1131 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0051 1.9392 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8529 1.2904 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 0.4224 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9170 0.9336 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1160 2.2962 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2111 3.1472 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0745 2.6625 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7107 0.3852 -2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1509 2.1385 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7666 2.5790 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0727 2.5004 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 -0.3225 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0475 0.9701 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3503 1.3793 3.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3857 -0.5919 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2883 0.4477 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6148 0.2599 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9902 2.7208 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 4.2094 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 3.3399 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3461 -4.1347 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
4 1 1 0
5 4 2 0
5 3 1 0
7 6 1 0
8 7 1 0
11 10 1 0
11 7 1 0
13 12 2 0
13 4 1 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
17 12 1 0
18 2 1 0
18 1 1 0
19 12 1 0
19 6 1 0
19 5 1 0
20 10 1 0
20 9 1 0
20 8 1 0
21 1 2 0
22 10 2 0
23 2 1 0
24 2 1 0
25 3 1 0
26 3 1 0
27 6 1 0
28 6 1 0
7 29 1 6
30 8 1 0
31 8 1 0
32 9 1 0
33 9 1 0
34 9 1 0
35 11 1 0
36 11 1 0
37 14 1 0
38 15 1 0
39 16 1 0
40 17 1 0
41 18 1 0
M END
> <ligand_id> (2654)
Y18_6PSB_A_201
> <dft_energy> (2654)
-611627.4281059527
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
-4.0618 -0.8645 -0.7599 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0540 -1.7123 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8363 -1.5031 -0.2187 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6689 -0.2560 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 0.7456 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9026 0.3853 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9365 1.2344 -0.3842 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 1.8980 0.7647 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9168 1.6056 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 0.3168 0.7911 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2725 1.3516 -1.0412 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 1.4230 -1.4284 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0692 1.4493 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8615 0.2939 0.5493 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7032 0.5511 1.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 -0.3662 1.0226 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6583 -1.0588 -0.1496 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1253 -1.1580 -0.2349 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1904 -2.0796 0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7174 -2.4865 -0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2461 -2.7056 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8220 2.1785 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8001 0.9207 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2228 2.2841 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0014 2.4289 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7309 0.2494 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 -1.0669 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1211 -1.0626 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7646 -0.6322 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6284 -2.8582 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2651 -2.4815 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 6 1 0
8 5 1 0
9 8 2 0
10 9 1 0
10 4 1 0
13 12 1 0
13 11 1 0
14 13 1 0
15 14 1 0
16 15 1 0
16 10 1 0
17 14 1 0
18 17 1 0
18 16 1 0
19 17 1 0
20 18 1 0
21 2 1 0
22 7 1 0
23 7 1 0
24 9 1 0
25 13 1 0
14 26 1 1
16 27 1 1
17 28 1 6
18 29 1 6
30 19 1 0
31 20 1 0
M END
> <ligand_id> (2655)
Y3J_5FIU_A_1299
> <dft_energy> (2655)
-682449.581750878
$$$$
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
> <ligand_id> (2656)
Y46_3ZLK_C_400
> <dft_energy> (2656)
-989256.9937922095
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
4.3989 0.7275 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5727 -0.6318 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4928 -1.5207 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2373 -0.9800 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 0.3995 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1176 1.2957 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9027 -1.6190 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 -0.5764 0.2210 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6184 0.6699 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9186 2.6196 0.3106 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 1.7248 0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 -0.7466 0.1611 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5874 -2.7780 -0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1299 -0.3085 1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9580 0.0333 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2647 0.4491 -0.9387 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1632 0.2739 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 -0.4947 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3004 0.2641 -2.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2834 0.7045 0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2561 1.3848 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5718 -1.0225 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6360 -2.5830 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 2.9525 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 3.2713 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 -1.8175 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8970 0.7411 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7616 -0.9015 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6148 0.9781 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1749 -0.1699 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8654 -1.5515 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 4 1 0
8 7 1 0
9 8 1 0
9 5 1 0
10 6 1 0
11 9 2 0
12 8 1 0
13 7 2 0
14 12 1 0
15 12 1 0
16 15 1 0
17 16 1 0
18 17 1 0
18 14 1 0
19 15 2 0
20 17 2 0
21 1 1 0
22 2 1 0
23 3 1 0
24 10 1 0
25 10 1 0
12 26 1 6
27 14 1 0
28 14 1 0
29 16 1 0
30 18 1 0
31 18 1 0
M END
> <ligand_id> (2657)
Y70_4TZU_A_504
> <dft_energy> (2657)
-607386.3540793849
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
-4.4009 -0.7231 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5723 0.6365 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 1.5234 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2364 0.9804 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0491 -0.3995 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1205 -1.2937 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9009 1.6174 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 0.5735 0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6201 -0.6722 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9243 -2.6181 0.3091 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0405 -1.7280 0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 0.7429 0.1636 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5839 2.7760 -0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1305 0.3013 1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9588 -0.0329 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -0.4461 -0.9400 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1648 -0.2723 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6317 0.4919 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3011 -0.2631 -2.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2857 -0.7006 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2591 -1.3790 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5707 1.0290 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 2.5861 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9739 -2.9529 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6715 -3.2682 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6014 1.8145 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 -0.7496 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7608 0.8901 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6176 -0.9724 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1762 0.1662 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8626 1.5497 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
6 1 1 0
7 4 1 0
8 7 1 0
9 8 1 0
9 5 1 0
10 6 1 0
11 9 2 0
12 8 1 0
13 7 2 0
14 12 1 0
15 12 1 0
16 15 1 0
17 16 1 0
18 17 1 0
18 14 1 0
19 15 2 0
20 17 2 0
21 1 1 0
22 2 1 0
23 3 1 0
24 10 1 0
25 10 1 0
12 26 1 6
27 14 1 0
28 14 1 0
29 16 1 0
30 18 1 0
31 18 1 0
M END
> <ligand_id> (2658)
Y70_4V2Z_B_151
> <dft_energy> (2658)
-607386.4637826084
$$$$
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
> <ligand_id> (2659)
Y9B_5MVC_A_403
> <dft_energy> (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
> <ligand_id> (2660)
YES_3GOC_B_304
> <dft_energy> (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
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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
> <ligand_id> (2661)
YEX_2YEX_A_1278
> <dft_energy> (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
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-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
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-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
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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
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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
> <ligand_id> (2662)
YGL_4CM9_B_1270
> <dft_energy> (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
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-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
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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
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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
> <ligand_id> (2663)
YH1_4M5G_A_302
> <dft_energy> (2663)
-831549.9621880382
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
2.4381 1.1602 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6085 1.5621 0.4480 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1362 0.9692 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6040 -0.0666 -1.2474 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4843 -0.5144 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 0.0135 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0779 1.7861 2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3055 1.4626 -1.1403 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7131 -1.5691 -1.0280 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 -1.6368 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7551 -0.7162 0.7987 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5470 -2.8503 -0.2258 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6567 -2.2277 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4055 -1.0226 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4348 -1.1575 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1193 -0.0506 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7725 1.2170 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7396 1.3587 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0626 0.2430 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4671 2.3552 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0321 3.2759 -1.1302 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0826 2.3588 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5962 1.1035 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5846 2.3987 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8712 -2.1790 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0195 -2.0080 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 6 1 0
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22 2 1 0
23 8 1 0
24 8 1 0
25 9 1 0
26 13 1 0
27 13 1 0
28 15 1 0
29 16 1 0
30 18 1 0
31 19 1 0
M END
> <ligand_id> (2664)
YH2_5ETQ_A_204
> <dft_energy> (2664)
-818316.0966952171
$$$$
RDKit 3D
35 37 0 0 0 0 0 0 0 0999 V2000
-4.0489 0.1591 1.1921 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1659 0.2651 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8977 0.9922 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3296 3.5777 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5102 2.2616 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0219 1.3358 2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1925 0.7164 1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2255 -0.4485 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2531 -1.4861 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9237 4.3394 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9692 3.0581 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4570 2.7480 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5871 1.0995 2.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3694 -0.5902 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6267 -1.7635 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 4 1 0
6 5 1 0
7 5 2 0
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9 3 1 0
10 2 1 0
11 10 1 0
12 11 1 0
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16 15 1 0
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22 21 2 0
23 4 1 0
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27 7 1 0
28 8 1 0
29 9 1 0
30 10 1 0
31 10 1 0
32 13 1 0
33 19 1 0
34 19 1 0
35 20 1 0
M END
> <ligand_id> (2665)
YH3_4M5K_A_305
> <dft_energy> (2665)
-856237.820764965
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
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0.7238 0.8055 1.2992 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2930 -2.3444 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0491 -2.0241 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0062 -0.5722 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6218 -0.3746 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3394 -0.6935 -2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 2 0
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11 3 1 0
11 1 1 0
14 10 1 0
14 4 1 0
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16 13 1 0
16 11 2 0
16 10 1 0
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19 18 1 0
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22 21 1 0
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23 5 1 0
24 5 1 0
25 7 1 0
26 8 1 0
27 9 1 0
28 9 1 0
29 9 1 0
30 10 1 0
31 17 1 0
32 19 1 0
33 19 1 0
34 20 1 0
35 20 1 0
36 23 1 0
M END
> <ligand_id> (2666)
YH5_4CRJ_A_1163
> <dft_energy> (2666)
-903467.3844428806
$$$$
RDKit 3D
36 38 0 0 0 0 0 0 0 0999 V2000
-1.7997 0.4744 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0687 -0.2643 -2.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7237 0.8057 -1.3000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2933 -2.3435 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0489 -2.0237 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7913 2.1152 0.5049 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.4912 1.4652 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0665 -0.9912 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6485 -1.4103 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8714 -1.1473 1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0925 -1.1801 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 -2.8132 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 -2.2807 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9575 -2.2101 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7186 -3.8218 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1331 -2.8423 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1733 2.6881 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7626 0.5871 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6634 1.5181 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6968 2.5568 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6223 -0.3753 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0073 -0.5735 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 -0.6934 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
6 5 2 0
7 6 1 0
8 7 2 0
11 3 1 0
11 1 1 0
14 10 1 0
14 4 1 0
14 3 2 0
15 9 1 0
15 6 1 0
16 13 1 0
16 11 2 0
16 10 1 0
17 1 1 0
18 17 1 0
18 13 2 0
19 18 1 0
20 4 1 0
21 20 1 0
21 12 2 0
22 21 1 0
22 8 1 0
23 22 2 0
23 5 1 0
24 5 1 0
25 7 1 0
26 8 1 0
27 9 1 0
28 9 1 0
29 9 1 0
30 10 1 0
31 17 1 0
32 19 1 0
33 19 1 0
34 20 1 0
35 20 1 0
36 23 1 0
M END
> <ligand_id> (2667)
YH5_4M5J_A_302
> <dft_energy> (2667)
-903462.856973882
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
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3.3566 -0.6270 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1397 -0.3369 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 -1.7089 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2850 -2.2725 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3973 -1.5238 -0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5259 -2.0550 -0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2813 -0.1386 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0145 0.4994 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 1.9074 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1661 2.6262 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4080 1.9839 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4627 0.6161 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8448 -2.3454 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4434 -3.3395 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9483 2.4211 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1247 3.7038 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3173 2.5637 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3990 0.0791 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 2 1 0
5 4 2 0
6 5 1 0
7 6 2 0
8 7 1 0
9 7 1 0
10 9 2 0
10 4 1 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
14 9 1 0
15 5 1 0
16 6 1 0
17 11 1 0
18 12 1 0
19 13 1 0
20 14 1 0
M CHG 4 2 1 3 -1 7 1 8 -1
M END
> <ligand_id> (2668)
YHX_4BNB_A_1203
> <dft_energy> (2668)
-427995.5711092668
$$$$
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
> <ligand_id> (2669)
YJD_2YJD_A_1498
> <dft_energy> (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
> <ligand_id> (2670)
YJW_2YK2_A_1224
> <dft_energy> (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
> <ligand_id> (2671)
YJX_2YK2_A_1225
> <dft_energy> (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
> <ligand_id> (2672)
YKC_2YKC_A_1224
> <dft_energy> (2672)
-823827.2096682156
$$$$
RDKit 3D
29 31 0 0 0 0 0 0 0 0999 V2000
-1.0776 -3.1198 0.1497 F 0 0 0 0 0 0 0 0 0 0 0 0
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0.3931 2.2687 -1.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3876 3.1522 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4089 2.8411 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 1.5935 0.9390 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2122 -1.1699 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6270 -0.7599 1.1561 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 -0.2883 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8351 0.3000 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0335 0.6787 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3006 0.4816 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 -0.1041 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1775 -0.4826 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0866 -1.0655 -1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5235 1.3651 -2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 3.1146 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3181 2.4650 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1204 4.1716 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9871 3.6054 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6229 0.4476 2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7898 1.1401 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2542 0.7946 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5804 -0.2606 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 2 1 0
5 4 1 0
6 5 2 0
7 6 1 0
8 7 1 0
9 7 2 0
10 9 1 0
11 10 2 0
11 5 1 0
12 2 1 0
13 12 2 0
14 13 1 0
15 14 2 0
16 15 1 0
17 16 2 0
18 17 1 0
19 18 2 0
19 14 1 0
20 19 1 0
20 12 1 0
21 8 1 0
22 8 1 0
23 8 1 0
24 9 1 0
25 10 1 0
26 15 1 0
27 16 1 0
28 17 1 0
29 18 1 0
M END
> <ligand_id> (2673)
YKN_2YKN_A_1559
> <dft_energy> (2673)
-840145.0220980262
$$$$
RDKit 3D
60 65 0 0 0 0 0 0 0 0999 V2000
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1.1954 2.0356 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9533 2.1332 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1873 2.7194 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6377 -0.4342 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2448 0.6253 -2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2839 3.0140 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6294 2.6386 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2909 3.0157 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8850 2.6167 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 1.7658 2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 2 1 0
8 5 1 0
8 3 1 0
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10 5 1 0
12 6 1 0
13 9 1 0
14 6 1 0
16 10 1 0
17 16 1 0
18 2 1 0
1 18 1 6
19 5 1 0
19 4 1 0
19 1 1 0
20 3 1 0
20 1 1 0
21 15 1 1
21 7 1 0
21 6 1 0
21 4 1 0
22 11 1 0
6 22 1 1
23 12 1 0
23 4 1 0
24 20 1 0
25 10 2 0
26 11 2 0
27 13 2 0
28 14 1 0
28 11 1 0
29 24 1 0
29 13 1 0
20 30 1 1
2 31 1 6
4 32 1 6
5 33 1 1
34 7 1 0
35 7 1 0
36 8 1 0
37 8 1 0
38 9 1 0
39 12 1 0
40 12 1 0
41 14 1 0
42 14 1 0
43 15 1 0
44 15 1 0
45 15 1 0
46 17 1 0
47 17 1 0
48 17 1 0
19 49 1 1
50 23 1 0
51 23 1 0
52 24 1 0
53 24 1 0
54 28 1 0
55 28 1 0
56 29 1 0
57 29 1 0
58 30 1 0
59 30 1 0
60 30 1 0
M END
> <ligand_id> (2674)
YNU_5MWY_A_1101
> <dft_energy> (2674)
-869062.3728041874
$$$$
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
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3 2 1 0
4 3 2 0
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6 2 1 0
7 6 1 0
8 7 2 0
9 7 1 0
10 8 1 0
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12 11 1 0
12 10 2 0
13 12 1 0
14 10 1 0
15 1 1 0
16 5 1 0
17 1 1 0
2 18 1 1
19 6 1 0
20 6 1 0
21 8 1 0
22 9 1 0
23 11 1 0
24 13 1 0
M END
> <ligand_id> (2675)
YOF_5YAK_F_502
> <dft_energy> (2675)
-457935.39678463485
$$$$
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.8461 0.5055 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9874 1.5986 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3984 2.5999 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 2.2478 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4278 -1.9767 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0431 -1.3569 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9185 -1.9125 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7388 -2.9004 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9220 -1.9086 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4223 1.5911 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 1 1 0
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9 7 1 0
10 6 1 0
11 1 1 0
12 2 1 0
13 3 1 0
14 5 1 0
15 9 1 0
16 9 1 0
17 9 1 0
18 10 1 0
19 10 1 0
20 10 1 0
21 11 1 0
M END
> <ligand_id> (2676)
YTP_3OOG_A_2001
> <dft_energy> (2676)
-313618.0908830575
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
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0.1418 1.8462 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2123 -1.0895 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1459 -2.7050 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
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7 6 1 0
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9 8 1 0
10 8 1 0
11 10 2 0
11 5 1 0
12 3 1 0
13 2 1 0
14 13 1 0
15 14 1 0
15 12 1 0
16 15 2 0
17 14 1 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 21 1 0
24 23 2 0
24 18 1 0
3 25 1 1
26 4 1 0
27 4 1 0
28 6 1 0
29 7 1 0
30 9 1 0
31 10 1 0
32 11 1 0
33 12 1 0
34 13 1 0
14 35 1 6
36 17 1 0
37 17 1 0
38 19 1 0
39 20 1 0
40 22 1 0
41 23 1 0
42 24 1 0
M END
> <ligand_id> (2677)
YTT_3G5H_A_397
> <dft_energy> (2677)
-695272.6516757865
$$$$
RDKit 3D
42 44 0 0 0 0 0 0 0 0999 V2000
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0.1370 -2.7065 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2198 -1.0798 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
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7 6 1 0
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9 8 1 0
10 8 1 0
11 10 2 0
11 5 1 0
12 3 1 0
13 2 1 0
14 13 1 0
15 14 1 0
15 12 1 0
16 15 2 0
17 14 1 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 21 1 0
24 23 2 0
24 18 1 0
3 25 1 6
26 4 1 0
27 4 1 0
28 6 1 0
29 7 1 0
30 9 1 0
31 10 1 0
32 11 1 0
33 12 1 0
34 13 1 0
14 35 1 1
36 17 1 0
37 17 1 0
38 19 1 0
39 20 1 0
40 22 1 0
41 23 1 0
42 24 1 0
M END
> <ligand_id> (2678)
YTT_5WP2_A_402
> <dft_energy> (2678)
-695272.2798035808
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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2.2612 -0.6352 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1731 -1.5568 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7486 -3.2837 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 2 0
4 2 1 0
5 4 1 0
6 5 1 0
7 6 1 0
7 2 1 0
8 6 1 0
9 8 1 0
10 9 1 0
11 8 1 0
12 11 1 0
13 11 1 0
14 13 1 0
15 13 1 0
15 5 1 0
16 15 1 0
17 4 1 0
5 18 1 6
6 19 1 6
8 20 1 1
21 9 1 0
22 9 1 0
23 10 1 0
11 24 1 1
25 12 1 0
13 26 1 1
27 14 1 0
15 28 1 6
29 16 1 0
M END
> <ligand_id> (2679)
YTW_6IBK_A_525
> <dft_energy> (2679)
-787333.8555715948
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
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20 8 1 0
21 10 1 0
22 10 1 0
23 14 1 0
24 15 1 0
25 16 1 0
M END
> <ligand_id> (2680)
YTZ_4J7U_C_802
> <dft_energy> (2680)
-916184.7971266911
$$$$
RDKit 3D
25 26 0 0 0 0 0 0 0 0999 V2000
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20 8 1 0
21 10 1 0
22 10 1 0
23 14 1 0
24 15 1 0
25 16 1 0
M END
> <ligand_id> (2681)
YTZ_5G44_A_1512
> <dft_energy> (2681)
-916185.6701778405
$$$$
RDKit 3D
35 35 0 0 0 0 0 0 0 0999 V2000
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5 23 1 1
24 6 1 0
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26 7 1 0
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28 10 1 0
11 29 1 6
30 12 1 0
31 16 1 0
32 16 1 0
33 16 1 0
34 17 1 0
35 18 1 0
M END
> <ligand_id> (2682)
YX1_2VUR_B_1626
> <dft_energy> (2682)
-631610.941279776
$$$$
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
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29 14 1 0
30 15 1 0
31 16 1 0
32 17 1 0
M CHG 2 1 1 20 -1
M END
> <ligand_id> (2683)
Z02_3R7V_A_490
> <dft_energy> (2683)
-594808.6862498637
$$$$
RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
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2.8095 -1.4000 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1226 1.0457 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6489 0.2084 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 8 1 0
17 8 1 0
18 10 1 0
19 11 1 0
20 12 1 0
21 13 1 0
M END
> <ligand_id> (2684)
Z19_3R8M_A_486
> <dft_energy> (2684)
-379199.53685525886
$$$$
RDKit 3D
37 39 0 0 0 0 0 0 0 0999 V2000
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32 16 1 0
33 17 1 0
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36 20 1 0
37 21 1 0
M CHG 2 6 1 22 -1
M END
> <ligand_id> (2685)
Z31_3R8U_A_465
> <dft_energy> (2685)
-812758.7624898846
$$$$
RDKit 3D
26 28 0 0 0 0 0 0 0 0999 V2000
5.8387 0.6182 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
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23 11 1 0
24 14 1 0
25 18 1 0
26 18 1 0
M END
> <ligand_id> (2686)
Z3R_4AU8_A_1293
> <dft_energy> (2686)
-1179190.096235292
$$$$
RDKit 3D
34 35 0 0 0 0 0 0 0 0999 V2000
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-3.8412 -2.8244 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0013 3.6388 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3525 3.0138 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0496 1.7180 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1704 2.2976 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2022 0.5545 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7667 -1.2131 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9595 -0.6357 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 -0.5062 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3222 0.2507 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5190 -1.5553 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7535 -2.3557 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9772 -3.3411 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7381 -1.7609 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9684 -2.5436 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
5 4 1 0
5 1 2 0
6 5 1 0
7 6 1 0
8 7 1 0
9 6 2 0
10 3 1 0
11 10 1 0
12 11 1 0
13 12 1 0
13 4 1 0
14 12 1 0
15 14 1 0
16 15 1 0
17 2 1 0
18 7 1 0
19 8 1 0
20 8 1 0
21 10 1 0
22 10 1 0
23 11 1 0
24 11 1 0
12 25 1 6
26 13 1 0
27 13 1 0
28 14 1 0
29 14 1 0
30 15 1 0
31 15 1 0
32 16 1 0
33 16 1 0
34 16 1 0
M END
> <ligand_id> (2687)
Z46_3R8P_A_511
> <dft_energy> (2687)
-454777.9121946004
$$$$
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
> <ligand_id> (2688)
Z62_3R8V_A_473
> <dft_energy> (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
> <ligand_id> (2689)
Z67_3R9H_A_606
> <dft_energy> (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
> <ligand_id> (2690)
Z68_3R9N_A_529
> <dft_energy> (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
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1.7804 1.1346 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
> <ligand_id> (2691)
Z71_3R9O_A_401
> <dft_energy> (2691)
-1326613.6982965253
$$$$
RDKit 3D
30 29 0 0 0 0 0 0 0 0999 V2000
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-0.1079 -1.9777 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2971 -1.7440 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9063 -0.3408 0.0967 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9537 0.1186 1.4803 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 0.7464 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1310 1.9235 -0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7288 0.5818 -1.8091 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3432 -0.3363 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 -1.1598 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1451 0.1082 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1400 -0.0474 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2141 2.3717 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8480 -0.9520 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2159 -3.0468 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2005 -1.4791 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2882 -1.9413 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 -2.4598 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5303 1.7921 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5857 -0.4508 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0321 0.0802 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9379 -1.0982 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3350 -0.5398 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8062 0.6332 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 2 1 0
5 4 1 0
6 4 1 0
7 6 1 0
8 7 1 0
9 8 1 0
9 10 1 1
11 9 1 0
12 11 1 0
13 11 2 0
14 9 1 0
4 15 1 1
16 5 1 0
17 5 1 0
18 3 1 0
19 6 1 0
20 6 1 0
21 7 1 0
22 7 1 0
23 8 1 0
24 8 1 0
25 12 1 0
26 10 1 0
27 10 1 0
28 14 1 0
29 14 1 0
30 14 1 0
M END
> <ligand_id> (2692)
ZDP_3EJX_C_500
> <dft_energy> (2692)
-455216.46858591493
$$$$
RDKit 3D
30 29 0 0 0 0 0 0 0 0999 V2000
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0.3033 -1.6305 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 -1.6789 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 -0.4604 -0.2847 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2580 -0.6577 0.9722 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 0.8128 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4438 1.4245 0.7117 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3087 1.1621 -1.5011 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2903 -0.7764 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6308 1.8226 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7836 -1.3507 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2749 -2.1388 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0870 -2.6070 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3726 -0.9238 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4898 -1.7566 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2256 -2.5522 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 -0.3834 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8676 0.1302 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6279 1.8625 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5844 -0.7009 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 1
4 2 1 0
5 4 2 0
6 4 1 0
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9 8 1 0
10 9 1 0
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12 10 1 0
13 12 2 0
14 12 1 0
15 1 1 0
16 1 1 0
17 1 1 0
18 3 1 0
19 6 1 0
20 3 1 0
21 7 1 0
22 7 1 0
23 8 1 0
24 8 1 0
25 9 1 0
26 9 1 0
10 27 1 6
28 11 1 0
29 14 1 0
30 11 1 0
M END
> <ligand_id> (2693)
ZDR_3EKM_A_500
> <dft_energy> (2693)
-455213.22025152616
$$$$
RDKit 3D
37 37 0 0 0 0 0 0 0 0999 V2000
-5.5605 1.3147 -0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7274 -1.9186 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6863 1.6998 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9703 0.6534 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5695 -0.6960 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4075 -1.3945 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3207 -1.3096 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0815 -2.2385 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
13 8 1 0
14 1 1 0
15 2 1 0
16 2 1 0
17 3 1 0
18 3 1 0
19 4 1 0
20 4 1 0
21 5 1 0
22 5 1 0
23 6 1 0
24 6 1 0
25 7 1 0
26 7 1 0
27 8 1 0
28 9 1 0
29 9 1 0
30 10 1 0
31 10 1 0
32 11 1 0
33 11 1 0
34 12 1 0
35 12 1 0
36 13 1 0
37 13 1 0
M END
> <ligand_id> (2694)
ZE7_5T7H_C_203
> <dft_energy> (2694)
-343451.8987780688
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
4.7408 1.2900 -0.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1222 0.0532 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0329 -0.3306 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5857 -1.7572 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 0.5459 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4768 0.2739 1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 0.7687 1.2484 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7370 0.0004 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9239 0.5433 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4118 1.8208 0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6761 -1.6906 -0.4639 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5282 -2.0717 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5762 -1.3280 0.6013 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.3600 -0.7946 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 1.7651 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7205 0.0482 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2115 2.5067 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3326 -3.1361 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 11 2 0
15 14 1 0
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17 1 1 0
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20 4 1 0
21 4 1 0
22 4 1 0
23 5 1 0
24 6 1 0
25 6 1 0
26 7 1 0
27 12 1 0
28 13 1 0
29 15 1 0
M END
> <ligand_id> (2695)
ZEA_2QIM_A_159
> <dft_energy> (2695)
-463345.52824258426
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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3.0328 -0.3306 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5857 -1.7573 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 0.5460 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4768 0.2739 1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 0.7687 1.2484 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7370 0.0004 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9239 0.5433 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4118 1.8208 0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8430 -0.3679 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5623 1.6879 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5281 -2.0717 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5761 -1.3280 0.6013 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.9190 1.5654 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3600 -0.7946 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 1.7651 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7204 0.0481 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3324 -3.1361 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 4 1 0
23 5 1 0
24 6 1 0
25 6 1 0
26 7 1 0
27 12 1 0
28 13 1 0
29 15 1 0
M END
> <ligand_id> (2696)
ZEA_3C0V_B_157
> <dft_energy> (2696)
-463342.880162014
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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-2.5528 -0.5143 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9067 -0.5330 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4639 -1.7804 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 0.3600 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6533 -1.5851 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6411 1.6797 -0.4786 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5113 2.0643 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5656 1.3198 0.6260 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.0855 -2.6611 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3084 3.1274 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
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23 5 1 0
24 6 1 0
25 6 1 0
26 7 1 0
27 10 1 0
28 13 1 0
29 15 1 0
M END
> <ligand_id> (2697)
ZEA_3T4L_B_400
> <dft_energy> (2697)
-463336.6533103504
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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1.4768 0.2737 1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1926 0.7695 1.2438 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4108 1.8220 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.3587 -0.7947 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0661 1.7659 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
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24 6 1 0
25 6 1 0
26 7 1 0
27 12 1 0
28 13 1 0
29 15 1 0
M END
> <ligand_id> (2698)
ZEA_4JHG_A_201
> <dft_energy> (2698)
-463344.33864827146
$$$$
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
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22 4 1 0
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24 6 1 0
25 6 1 0
26 7 1 0
27 12 1 0
28 13 1 0
29 15 1 0
M END
> <ligand_id> (2699)
ZEA_4RYV_A_202
> <dft_energy> (2699)
-463345.4420680942
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
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-1.0382 -0.8208 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9056 -2.1036 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8453 -2.8045 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 1 1 0
16 3 1 0
17 8 1 0
18 8 1 0
19 13 1 0
20 14 1 0
M END
> <ligand_id> (2700)
ZEC_3L5U_C_123
> <dft_energy> (2700)
-880049.2318929529
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
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1.2832 0.6101 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
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22 10 1 0
23 10 1 0
24 10 1 0
25 12 1 0
26 12 1 0
27 13 1 0
28 13 1 0
M END
> <ligand_id> (2701)
ZHA_5MXK_A_301
> <dft_energy> (2701)
-420940.04772724386
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
-2.8969 1.5657 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1973 0.1483 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5650 -0.8979 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3986 -1.6527 0.8585 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7053 -1.1241 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0327 0.2475 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4091 1.4022 0.6958 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2784 0.5717 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 1.9292 -0.1982 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2284 2.3607 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1542 -0.2949 -0.7897 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7271 -1.5416 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1888 2.2448 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9134 0.4575 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9644 -1.3627 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2451 0.1160 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5041 -2.6472 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1554 2.4835 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0343 3.3976 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3920 -2.2966 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0
4 2 2 0
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9 8 1 0
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12 9 2 0
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14 13 1 0
15 14 2 0
15 7 1 0
16 1 1 0
17 1 1 0
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20 3 1 0
21 3 1 0
22 4 1 0
23 5 1 0
24 5 1 0
25 6 1 0
26 11 1 0
27 12 1 0
28 14 1 0
M END
> <ligand_id> (2702)
ZIP_1W1Q_A_1536
> <dft_energy> (2702)
-416113.51377730275
$$$$
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
4.3816 -0.3660 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4100 -0.0459 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 1.4150 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8779 -1.0034 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 -0.7951 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3396 -0.1611 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6043 -0.5041 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2235 -1.6983 -0.2004 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4577 0.5602 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3872 -1.3722 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1624 1.8541 -0.1195 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9529 2.0425 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0507 1.1405 0.7221 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6065 -1.4288 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9713 -0.0630 -2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3094 0.1847 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7822 1.8294 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 1.9545 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0943 1.5831 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1257 -2.0376 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 0.2380 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1432 -1.4571 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3030 -2.0468 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4164 0.4604 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6529 3.0741 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 8 1 0
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16 1 1 0
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18 1 1 0
19 3 1 0
20 3 1 0
21 3 1 0
22 4 1 0
23 5 1 0
24 5 1 0
25 6 1 0
26 11 1 0
27 12 1 0
28 14 1 0
M END
> <ligand_id> (2703)
ZIP_4GY9_A_201
> <dft_energy> (2703)
-416114.52192185423
$$$$
RDKit 3D
39 42 0 0 0 0 0 0 0 0999 V2000
-3.2687 -1.8694 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 0.8584 0.2175 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2840 0.3690 1.4036 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.1590 -2.3200 -0.3690 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.3193 2.8638 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5073 -3.4953 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5950 -2.5291 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5880 -1.2234 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6282 -1.5091 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 1 1 0
7 3 1 0
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11 8 1 0
12 1 1 0
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15 2 1 0
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18 17 1 0
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18 5 1 0
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20 17 1 0
21 20 1 0
21 14 2 0
21 2 1 0
22 16 2 0
22 14 1 0
23 11 1 0
24 1 1 0
25 1 1 0
4 26 1 1
27 5 1 0
28 5 1 0
29 6 1 0
7 30 1 1
31 9 1 0
10 32 1 6
33 12 1 0
13 34 1 6
35 15 1 0
36 22 1 0
37 23 1 0
38 23 1 0
39 23 1 0
M END
> <ligand_id> (2704)
ZJB_5AQG_C_1382
> <dft_energy> (2704)
-712328.5236273166
$$$$
RDKit 3D
40 43 0 0 0 0 0 0 0 0999 V2000
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-0.6925 2.4651 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9051 1.7800 1.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.8732 1.0638 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2388 1.1194 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3367 1.6867 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9720 1.8078 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 11 2 0
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16 14 1 0
17 16 1 0
18 16 1 0
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19 18 2 0
20 19 1 0
20 17 2 0
21 20 1 0
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23 22 1 0
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25 24 1 0
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26 1 1 0
27 2 1 0
28 4 1 0
29 5 1 0
30 6 1 0
31 8 1 0
32 8 1 0
33 9 1 0
34 9 1 0
35 10 1 0
36 15 1 0
37 15 1 0
38 22 1 0
39 23 1 0
40 24 1 0
M END
> <ligand_id> (2705)
ZMA_5K2C_A_1201
> <dft_energy> (2705)
-723688.5921157232
$$$$
RDKit 3D
24 26 0 0 0 0 0 0 0 0999 V2000
4.2904 1.4450 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1758 0.4579 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3050 1.6458 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1616 1.3519 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
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9 8 1 0
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12 7 1 0
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15 14 1 0
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16 1 1 0
17 1 1 0
18 1 1 0
19 3 1 0
20 4 1 0
21 5 1 0
22 9 1 0
23 14 1 0
24 15 1 0
M END
> <ligand_id> (2706)
ZME_5HHZ_A_601
> <dft_energy> (2706)
-414603.43701023946
$$$$
RDKit 3D
43 43 0 0 0 0 0 0 0 0999 V2000
2.2411 1.2602 -2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5063 3.3770 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 1 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 9 1 0
12 7 1 0
13 12 1 0
13 4 1 0
14 12 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 6 1 0
21 20 1 0
22 21 1 0
23 21 2 0
24 5 1 0
6 25 1 6
7 26 1 1
27 8 1 0
28 11 1 0
29 11 1 0
30 11 1 0
12 31 1 1
14 32 1 1
33 15 1 0
16 34 1 1
35 17 1 0
36 18 1 0
37 18 1 0
38 19 1 0
39 20 1 0
40 22 1 0
41 22 1 0
42 23 1 0
43 23 1 0
M CHG 2 3 -1 23 1
M END
> <ligand_id> (2707)
ZMR_1V3E_B_2200
> <dft_energy> (2707)
-762872.3001840679
$$$$
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
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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
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-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
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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
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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
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-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
> <ligand_id> (2708)
ZMR_2YA7_A_1776
> <dft_energy> (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
> <ligand_id> (2709)
ZMR_3B7E_A_1001
> <dft_energy> (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
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-1.1038 0.0041 -1.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
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-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
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-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
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-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
> <ligand_id> (2710)
ZMR_3CKZ_A_469
> <dft_energy> (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
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-1.0273 -0.6274 0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0
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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
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-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
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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
> <ligand_id> (2711)
ZMR_3SAN_B_901
> <dft_energy> (2711)
-762868.7843576433
$$$$
RDKit 3D
43 43 0 0 0 0 0 0 0 0999 V2000
2.2399 1.2625 -2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0276 -0.6275 0.0277 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.4798 -0.8544 0.2126 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1630 -0.6691 -1.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1042 0.0069 1.3499 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1510 1.3860 1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5230 -0.4933 1.7276 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3773 -0.6556 0.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4992 -1.8567 2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 -2.9035 1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5732 1.2434 1.0844 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.4652 -0.1048 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 1.5297 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9238 0.2618 2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3204 0.1246 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7052 -1.8960 3.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4676 -1.9950 2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8561 -2.7093 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4468 2.0145 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3504 1.4214 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 0.3851 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1310 3.0551 2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5088 3.3774 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 1 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 9 1 0
12 7 1 0
13 12 1 0
13 4 1 0
14 12 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 6 1 0
21 20 1 0
22 21 1 0
23 21 2 0
24 5 1 0
6 25 1 6
7 26 1 1
27 8 1 0
28 11 1 0
29 11 1 0
30 11 1 0
12 31 1 1
14 32 1 1
33 15 1 0
16 34 1 1
35 17 1 0
36 18 1 0
37 18 1 0
38 19 1 0
39 20 1 0
40 22 1 0
41 22 1 0
42 23 1 0
43 23 1 0
M CHG 2 3 -1 23 1
M END
> <ligand_id> (2712)
ZMR_3TI5_B_1002
> <dft_energy> (2712)
-762863.5757850547
$$$$
RDKit 3D
43 43 0 0 0 0 0 0 0 0999 V2000
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17 16 1 0
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19 18 1 0
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22 21 1 0
23 21 2 0
24 5 1 0
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28 11 1 0
29 11 1 0
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12 31 1 6
14 32 1 6
33 15 1 0
16 34 1 6
35 17 1 0
36 18 1 0
37 18 1 0
38 19 1 0
39 20 1 0
40 22 1 0
41 22 1 0
42 23 1 0
43 23 1 0
M CHG 2 3 -1 23 1
M END
> <ligand_id> (2713)
ZMR_3TIC_C_1002
> <dft_energy> (2713)
-762870.450675746
$$$$
RDKit 3D
43 43 0 0 0 0 0 0 0 0999 V2000
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-4.4416 1.8901 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 9 1 0
12 7 1 0
13 12 1 0
13 4 1 0
14 12 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 6 1 0
21 20 1 0
22 21 1 0
23 21 2 0
24 5 1 0
6 25 1 6
7 26 1 1
27 8 1 0
28 11 1 0
29 11 1 0
30 11 1 0
12 31 1 1
14 32 1 6
33 15 1 0
16 34 1 6
35 17 1 0
36 18 1 0
37 18 1 0
38 19 1 0
39 20 1 0
40 22 1 0
41 22 1 0
42 23 1 0
43 23 1 0
M CHG 2 3 -1 23 1
M END
> <ligand_id> (2714)
ZMR_4CPN_A_700
> <dft_energy> (2714)
-762860.4272000424
$$$$
RDKit 3D
43 43 0 0 0 0 0 0 0 0999 V2000
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4.3531 1.4226 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6235 0.3845 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 3.0578 -2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 3.3791 -2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 9 1 0
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13 12 1 0
13 4 1 0
14 12 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 6 1 0
21 20 1 0
22 21 1 0
23 21 2 0
24 5 1 0
6 25 1 1
7 26 1 6
27 8 1 0
28 11 1 0
29 11 1 0
30 11 1 0
12 31 1 6
14 32 1 6
33 15 1 0
16 34 1 6
35 17 1 0
36 18 1 0
37 18 1 0
38 19 1 0
39 20 1 0
40 22 1 0
41 22 1 0
42 23 1 0
43 23 1 0
M CHG 2 3 -1 23 1
M END
> <ligand_id> (2715)
ZMR_4CPZ_A_1471
> <dft_energy> (2715)
-762869.3986455186
$$$$
RDKit 3D
43 43 0 0 0 0 0 0 0 0999 V2000
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1.5124 -3.3783 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 9 1 0
12 7 1 0
13 12 1 0
13 4 1 0
14 12 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 6 1 0
21 20 1 0
22 21 1 0
23 21 2 0
24 5 1 0
6 25 1 6
7 26 1 1
27 8 1 0
28 11 1 0
29 11 1 0
30 11 1 0
12 31 1 1
14 32 1 1
33 15 1 0
16 34 1 1
35 17 1 0
36 18 1 0
37 18 1 0
38 19 1 0
39 20 1 0
40 22 1 0
41 22 1 0
42 23 1 0
43 23 1 0
M CHG 2 3 -1 23 1
M END
> <ligand_id> (2716)
ZMR_4I00_A_509
> <dft_energy> (2716)
-762866.7941202244
$$$$
RDKit 3D
43 43 0 0 0 0 0 0 0 0999 V2000
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4.3506 1.4195 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 5 1 0
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11 9 1 0
12 7 1 0
13 12 1 0
13 4 1 0
14 12 1 0
15 14 1 0
16 14 1 0
17 16 1 0
18 16 1 0
19 18 1 0
20 6 1 0
21 20 1 0
22 21 1 0
23 21 2 0
24 5 1 0
6 25 1 1
7 26 1 6
27 8 1 0
28 11 1 0
29 11 1 0
30 11 1 0
12 31 1 6
14 32 1 6
33 15 1 0
16 34 1 6
35 17 1 0
36 18 1 0
37 18 1 0
38 19 1 0
39 20 1 0
40 22 1 0
41 22 1 0
42 23 1 0
43 23 1 0
M CHG 2 3 -1 23 1
M END
> <ligand_id> (2717)
ZMR_4MWR_A_513
> <dft_energy> (2717)
-762863.1965154618
$$$$
RDKit 3D
43 43 0 0 0 0 0 0 0 0999 V2000
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1.5763 -1.6778 0.8038 N 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <ligand_id> (2718)
ZMR_4MWX_A_513
> <dft_energy> (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
> <ligand_id> (2719)
ZMR_6EKU_A_901
> <dft_energy> (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
> <ligand_id> (2720)
ZMR_6HCX_A_519
> <dft_energy> (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
> <ligand_id> (2721)
ZO9_4C36_A_1351
> <dft_energy> (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
> <ligand_id> (2722)
ZQC_5MYT_A_301
> <dft_energy> (2722)
-1037989.1544744507
$$$$
RDKit 3D
24 26 0 0 0 0 0 0 0 0999 V2000
3.7204 1.3533 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 1.8610 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 0.9105 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6541 -0.4643 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9941 -0.9983 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3382 -2.1619 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1048 1.1582 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 -0.0505 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 -0.0627 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7094 1.1311 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0911 1.0666 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 -1.0744 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7720 -0.0675 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0858 -1.1987 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9555 0.0150 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7039 -1.2599 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5920 1.9890 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2651 2.9175 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1965 2.0797 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6889 1.9688 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 -2.1264 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6803 -2.1029 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9124 -0.3162 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1966 -2.2106 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
7 3 1 0
8 7 1 0
9 8 1 0
10 9 2 0
11 10 1 0
12 8 2 0
12 4 1 0
13 11 2 0
14 13 1 0
15 5 1 0
15 1 1 0
16 14 2 0
16 9 1 0
17 1 1 0
18 2 1 0
19 10 1 0
20 11 1 0
21 12 1 0
22 14 1 0
23 15 1 0
24 16 1 0
M END
> <ligand_id> (2723)
ZRK_3ZRK_A_1400
> <dft_energy> (2723)
-453411.22326412355
$$$$
RDKit 3D
24 26 0 0 0 0 0 0 0 0999 V2000
-2.2515 0.4246 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8551 0.2590 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0222 -0.7553 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0792 1.5158 -0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0450 1.3497 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3791 -0.9772 0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3182 -0.3395 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 -1.9901 0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 1.0272 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3280 1.5755 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 -2.0107 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3208 0.5130 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6729 2.7434 0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6624 0.8380 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 -1.2087 -0.0606 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5113 -0.2732 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8102 -1.4402 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5576 2.2285 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1313 -0.9322 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1687 1.6254 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7398 -2.9833 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9928 1.8600 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5845 -0.2103 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2030 -2.4379 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 1 1 0
4 1 1 0
5 2 1 0
6 2 1 0
7 3 1 0
8 3 2 0
9 7 1 0
9 4 2 0
10 5 1 0
11 8 1 0
11 6 2 0
12 10 1 0
13 10 2 0
14 12 2 0
15 12 1 0
16 14 1 0
17 16 2 0
17 15 1 0
18 5 1 0
19 7 1 0
20 9 1 0
21 11 1 0
22 14 1 0
23 16 1 0
24 17 1 0
M END
> <ligand_id> (2724)
ZXC_5ANJ_A_1299
> <dft_energy> (2724)
-711003.4114181945
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
-3.6406 0.2388 -0.0597 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3006 0.0807 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5214 1.1011 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7484 -1.1002 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3775 -1.2595 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4323 -0.2460 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1502 0.9335 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8968 -0.4402 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3242 -1.7176 0.4228 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8052 0.4204 -0.1212 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3811 1.6911 -0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9878 2.0074 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3881 -1.8718 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 -2.1671 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4729 1.7192 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 -1.7963 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7582 -2.2435 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2056 2.1233 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 2 0
6 5 1 0
7 6 2 0
7 3 1 0
8 6 1 0
9 8 1 0
10 8 2 0
11 10 1 0
12 3 1 0
13 4 1 0
14 5 1 0
15 7 1 0
16 9 1 0
17 9 1 0
18 11 1 0
M END
> <ligand_id> (2725)
ZYB_4CUP_A_2971
> <dft_energy> (2725)
-348801.582638315
$$$$
RDKit 3D
30 30 0 0 0 0 0 0 0 0999 V2000
5.9508 -0.1605 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9089 -2.5705 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2904 -1.4116 -0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6445 1.4293 0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8005 0.4452 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6755 -0.2828 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 1.5535 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3317 1.9595 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 -0.7457 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4322 0.1881 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1335 -1.1825 0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0999 0.6911 -0.2841 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1072 -0.2163 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6853 0.1982 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3552 1.0245 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 -0.3478 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9862 -0.4823 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8878 0.7063 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3571 -0.9668 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3223 -2.8973 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 -3.0293 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4033 -2.8740 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2069 0.6420 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8220 1.5226 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 -1.3599 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2350 2.2974 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5945 3.0048 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 -1.7932 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4522 -0.6990 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0227 0.9885 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0
8 7 2 0
10 1 1 0
11 2 1 0
12 10 1 0
13 12 1 0
13 5 1 0
13 3 2 0
14 9 2 0
14 7 1 0
14 6 1 0
15 8 1 0
15 4 1 0
16 15 2 0
16 11 1 0
16 9 1 0
17 1 1 0
18 1 1 0
19 1 1 0
20 2 1 0
21 2 1 0
22 2 1 0
23 4 1 0
24 5 1 0
25 6 1 0
26 7 1 0
27 8 1 0
28 9 1 0
29 10 1 0
30 10 1 0
M END
> <ligand_id> (2726)
ZYC_3QM1_A_245
> <dft_energy> (2726)
-481374.11475890677
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
-2.5736 -1.8304 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6154 -0.8951 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3468 -1.3076 -0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9974 0.3893 0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0166 1.2730 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3758 2.7194 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 0.9655 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5461 -0.3332 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 -0.8190 -0.0025 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0171 0.8119 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 -1.5464 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3099 -2.7984 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4328 2.8352 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7719 3.2529 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 3.1348 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7230 1.3473 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0864 0.6307 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 1.3618 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 2 1 0
5 4 2 0
6 5 1 0
7 5 1 0
8 7 2 0
8 3 1 0
9 8 1 0
10 9 1 0
11 1 1 0
12 1 1 0
13 6 1 0
14 6 1 0
15 6 1 0
16 10 1 0
17 10 1 0
18 10 1 0
M END
> <ligand_id> (2727)
ZZ3_2WI2_A_1226
> <dft_energy> (2727)
-510125.556414027
$$$$
RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
-1.9149 -1.4387 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 -1.8086 0.2881 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3166 -0.8915 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5393 -1.3604 -0.1520 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4916 -0.4926 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7536 -0.9308 -0.5871 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0482 0.4470 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0734 1.4188 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3039 0.8449 -0.1575 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9653 2.6323 0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2119 0.8717 0.8444 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 -0.0079 0.5449 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6603 0.0799 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7192 0.4369 -1.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8018 -1.4475 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7022 -2.1426 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4148 -2.7756 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3915 -0.2979 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8144 -1.8979 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 1.4937 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3644 1.8577 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 0.3071 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8033 -0.1510 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 1 0
5 4 2 0
6 5 1 0
7 3 2 0
8 7 1 0
9 8 1 0
9 5 1 0
10 8 2 0
11 7 1 0
12 11 1 0
12 1 1 0
13 12 1 0
14 13 2 0
15 1 1 0
16 1 1 0
17 2 1 0
18 6 1 0
19 6 1 0
20 9 1 0
21 11 1 0
12 22 1 1
23 13 1 0
M END
> <ligand_id> (2728)
ZZZ_2CFI_A_1311
> <dft_energy> (2728)
-437302.37264350697
$$$$