Datasets:

posebusters_docking / 5SAK_ZRY /5SAK_input_conf_7.sdf
linbc20's picture
Add batch 1
31b3394 verified
5SAK_ZRY_A_404
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
-3.4314 2.4577 -1.3241 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9024 0.3289 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6056 0.4460 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2912 -0.0688 0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9771 -0.8963 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 0.2137 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2134 -1.7889 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1002 -0.5134 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2580 0.8736 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4982 -2.3364 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 -1.6088 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4943 -0.3159 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3807 1.5048 -0.5927 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7312 1.5183 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3212 -1.2787 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3162 -0.3168 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9676 1.0267 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6221 1.4052 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4222 2.2039 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2127 -1.6563 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 -2.3382 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1226 1.7541 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6333 -3.3401 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6109 -2.0653 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 0.2357 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7757 2.2117 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5862 -2.3270 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3614 -0.6131 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7418 1.7820 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3739 2.4606 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
2 4 2 0
3 5 2 0
7 8 2 0
6 8 1 0
2 8 1 0
4 9 1 0
3 9 1 0
7 10 1 0
10 11 2 0
6 12 2 0
11 12 1 0
2 13 1 0
13 14 1 0
1 14 2 3
6 14 1 0
5 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
3 18 1 0
1 19 1 0
5 20 1 0
7 21 1 0
9 22 1 0
10 23 1 0
11 24 1 0
12 25 1 0
13 26 1 0
15 27 1 0
16 28 1 0
17 29 1 0
18 30 1 0
M END
$$$$