Datasets:

posebusters_docking / 6ZPB_3D1 /6ZPB_input_conf_8.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
-3.1742 2.0573 -1.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6142 1.8852 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5231 0.3983 -0.0767 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6755 -0.2532 -1.0484 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0036 -1.3376 -0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4008 -1.2780 -0.7256 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3843 -0.5075 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2800 0.3796 0.8354 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4711 0.9555 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6615 0.7317 0.5063 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7196 -0.1862 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9475 -0.4204 -1.0920 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5359 -0.8414 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2701 -1.7839 -1.8368 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9788 -2.0110 -1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3582 -1.2783 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8996 0.1226 1.2837 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8541 0.1779 2.3305 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6718 1.4579 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2462 2.4146 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 2.3499 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 -0.0543 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 -2.2750 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4752 1.6954 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8634 -0.8294 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5791 0.3625 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 -2.6912 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1476 -2.0099 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5317 -1.5128 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1014 0.8367 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3859 -0.0015 3.1655 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 6
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 1
18 31 1 0
M END
$$$$