Datasets:

posebusters_docking / 7BCP_GCO /7BCP_input_conf_2.sdf
linbc20's picture
Add batch 5
1437703 verified
7BCP_GCO_A_401
RDKit 3D
25 24 0 0 0 0 0 0 0 0999 V2000
2.6804 -0.6136 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 0.7729 -0.4960 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5602 0.7234 -0.9138 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3089 -0.1698 0.0014 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8198 0.0311 -0.2535 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6793 -0.7786 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9306 -1.3797 -1.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 -0.9425 0.8911 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 1.5159 0.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.2530 -2.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0194 -1.5461 -0.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 1.4149 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5608 -0.2501 2.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 1.3151 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 1.7490 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 0.0547 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0654 -0.2811 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7356 -0.6964 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4089 -1.8381 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2847 -1.8694 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3728 0.8523 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8744 0.8854 -2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1104 -1.6244 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0794 1.5168 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4908 0.7191 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
1 7 2 0
1 8 1 0
2 9 1 0
3 10 1 0
4 11 1 0
5 12 1 0
6 13 1 0
2 14 1 6
3 15 1 6
4 16 1 1
5 17 1 6
6 18 1 0
6 19 1 0
8 20 1 0
9 21 1 0
10 22 1 0
11 23 1 0
12 24 1 0
13 25 1 0
M END
$$$$