Datasets:

posebusters_docking / 7AFX_R9K /7AFX_input_conf_6.sdf
linbc20's picture
Add batch 4
7b4e46e verified
7AFX_R9K_A_304
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
0.4210 0.2935 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3941 -0.6782 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1969 0.1909 -1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3459 0.5540 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1714 -0.1952 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3818 -1.4384 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3305 -2.1819 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0193 -1.7080 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7658 -0.4669 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8386 0.2541 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0592 1.4628 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 -0.0417 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6951 -0.6048 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9949 -0.9189 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4955 -0.1249 -2.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8579 2.5654 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3072 1.4019 0.6860 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0893 3.4872 1.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0589 2.7476 0.8563 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2656 -0.9489 2.0485 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4064 -0.9211 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5049 0.6241 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8278 -0.0364 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0744 0.7548 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 1.5134 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3925 -1.8375 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5298 -3.1398 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2029 -2.2943 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7020 -1.3514 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8054 0.0647 -3.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8374 2.1276 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7513 4.1623 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
1 9 1 0
8 9 1 0
9 10 2 0
5 10 1 0
1 11 2 0
3 12 1 0
1 12 1 0
12 13 2 0
2 14 2 0
13 14 1 0
3 15 2 0
2 15 1 0
11 16 1 0
11 17 1 0
10 17 1 0
16 18 1 0
16 19 2 0
13 20 1 0
2 21 1 0
3 22 1 0
4 23 1 0
4 24 1 0
4 25 1 0
6 26 1 0
7 27 1 0
8 28 1 0
14 29 1 0
15 30 1 0
17 31 1 0
18 32 1 0
M END
$$$$