Datasets:

posebusters_docking / 6ZPB_3D1 /6ZPB_input_conf_4.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
-3.0038 2.8303 0.4647 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9845 2.0749 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4743 0.6517 -0.4538 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4575 -0.0623 -1.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 -1.1346 -0.3532 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4425 -1.2952 -0.5474 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4346 -0.3930 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3195 0.8391 0.2555 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5283 1.4217 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7427 0.9211 0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8041 -0.3177 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0532 -0.8312 -0.7863 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6079 -1.0328 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3504 -2.3030 -1.1154 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0408 -2.4200 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4193 -0.8353 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7378 -0.1425 0.8300 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7186 -1.1606 0.6016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6674 3.7409 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7203 2.5681 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0929 2.0785 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 0.6881 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4698 -2.0504 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5279 2.4253 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0660 -1.8425 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7981 -0.3819 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4768 -3.2905 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4986 -1.7507 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7310 -0.1542 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0710 0.4600 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5699 -0.7075 0.4577 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
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2 21 1 0
3 22 1 6
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
$$$$