Datasets:

posebusters_docking / 7BMI_U4B /7BMI_input_conf_8.sdf
linbc20's picture
Add batch 5
1437703 verified
7BMI_U4B_A_802
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
-2.3923 -0.8179 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1360 -0.0491 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2333 1.3249 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0676 2.0620 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2308 0.1806 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6118 -0.3601 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1154 -0.6407 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 -1.9675 -0.2143 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1575 1.5237 0.2465 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2808 -1.9770 -0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4590 -0.4405 0.4761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6315 0.1365 0.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6731 -1.4819 -0.8791 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 1.8081 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0868 3.1323 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1771 -2.3728 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6293 -1.6974 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
5 6 1 0
2 7 1 0
5 7 2 0
7 8 1 0
4 9 2 0
5 9 1 0
1 10 1 0
1 11 2 0
6 12 2 0
6 13 1 0
3 14 1 0
4 15 1 0
10 16 1 0
13 17 1 0
M END
$$$$