Datasets:

posebusters_docking / 6ZPB_3D1 /6ZPB_input_conf_5.sdf
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Add batch 4
7b4e46e verified
6ZPB_3D1_A_201
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
-4.5189 1.4074 -1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5034 0.5128 -1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8223 -0.1563 -0.3612 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7941 -1.0635 -0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7363 -1.0222 0.2044 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5071 -0.6406 -0.4419 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7489 -0.7808 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 -1.2725 1.3300 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3842 -1.2383 1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3534 -0.7900 0.7114 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9927 -0.3190 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9914 0.1355 -1.3559 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6276 -0.2929 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9446 0.1477 -1.9510 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6768 -0.0929 -1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1741 -0.0523 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1409 0.8454 0.5629 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0413 1.4829 1.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3368 0.8860 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9418 -0.2319 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 1.0813 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5756 -0.7256 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5957 -2.0364 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 -1.6181 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8323 0.3921 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6533 0.7676 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1495 0.1087 -2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 -0.5933 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3594 0.5018 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 1.6081 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6848 1.9627 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
7 13 1 0
11 13 2 0
13 14 1 0
6 15 1 0
14 15 2 0
5 16 1 0
3 17 1 0
16 17 1 0
17 18 1 0
1 19 1 0
2 20 1 0
2 21 1 0
3 22 1 1
5 23 1 1
9 24 1 0
12 25 1 0
12 26 1 0
15 27 1 0
16 28 1 0
16 29 1 0
17 30 1 6
18 31 1 0
M END
$$$$