Datasets:

posebusters_docking / 6ZPB_3D1 /6ZPB_input_conf_7.sdf
linbc20's picture
Add batch 4
7b4e46e verified
6ZPB_3D1_A_201
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
-3.4692 0.6838 -2.4899 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0787 1.2678 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 0.1812 -0.1736 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9273 -0.7342 -0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8046 -0.5390 0.3375 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4272 -0.4700 -0.4196 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6783 -0.5925 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9985 -0.7943 1.4096 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3378 -0.8515 1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2981 -0.7293 0.6220 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9182 -0.5404 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9071 -0.4214 -1.6300 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5457 -0.4525 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8467 -0.2306 -2.1187 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5783 -0.2582 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0912 0.7150 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5995 0.7246 1.1967 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0320 -0.1480 2.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9434 -0.1313 -2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1155 1.7607 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8227 2.0239 -0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 -0.4004 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7509 -1.4286 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6922 -1.0147 2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7968 -0.1431 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5936 0.0413 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2602 -0.1306 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6192 0.6724 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7243 1.6099 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0142 1.7142 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 -1.0624 1.9092 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 1
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
$$$$