Datasets:

posebusters_docking / 5SAK_ZRY /5SAK_input_conf_6.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
-3.4048 2.6812 -0.8708 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8984 0.3386 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6119 0.3806 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2911 -0.1158 0.1885 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6423 1.2930 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2194 0.2952 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2346 -1.8527 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1066 -0.5102 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2697 0.8358 0.1339 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5264 -2.3874 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6450 -1.5813 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4999 -0.2206 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3634 1.5924 -0.3273 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7148 1.6577 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9825 0.8979 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3116 -0.4114 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 -1.3206 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9636 -0.9217 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3993 2.4510 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4093 2.3245 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 -2.4619 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1497 1.6215 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6732 -3.4423 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6373 -2.0297 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3623 0.3914 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7508 2.3464 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7678 1.6150 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3527 -0.7200 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5521 -2.3391 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1880 -1.6372 -0.4905 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
$$$$