Datasets:

posebusters_docking / 7BCP_GCO /7BCP_input_conf_4.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
3.2526 -0.1141 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9487 -0.6631 -0.6627 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7615 -0.0589 0.1107 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5422 -0.8239 -0.2290 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7488 -0.4347 0.6487 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3591 0.9399 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9345 0.7710 -0.5900 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6013 -0.6819 1.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7975 -0.3697 -2.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6290 1.3240 -0.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 -0.6843 -1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7621 -1.4419 0.4296 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 1.2685 1.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9803 -1.7538 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9342 -0.1095 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3590 -1.8959 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4848 -0.4968 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8612 0.9335 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6187 1.7395 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4648 -0.2728 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8401 0.6070 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 1.8361 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0986 -0.6778 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9169 -1.4455 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8397 2.0294 0.9808 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 1
4 16 1 6
5 17 1 1
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
$$$$