Datasets:

posebusters_docking / 7AFX_R9K /7AFX_input_conf_7.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
0.4372 0.2024 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4336 -1.0125 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4358 -1.1205 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3626 0.5645 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1753 -0.1956 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3793 -1.3988 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3172 -2.1438 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0013 -1.7116 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7537 -0.5122 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8374 0.2123 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0672 1.3396 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8074 -0.1785 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5053 0.3372 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8157 -0.0798 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7438 -1.5331 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7989 2.4161 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3113 1.3224 0.8467 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 2.2739 1.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3155 3.3824 1.9707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 1.4854 -2.4078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4521 -1.3333 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9062 -1.5346 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9979 0.8774 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 1.4606 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9482 -0.0667 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3940 -1.7619 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 -3.0671 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1774 -2.2945 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3598 0.3189 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2229 -2.2608 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8569 2.0447 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4833 3.0726 1.7459 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
$$$$