Datasets:

posebusters_docking / 7A1P_QW2 /7A1P_input_conf_2.sdf
linbc20's picture
Add batch 4
7b4e46e verified
7A1P_QW2_A_505
RDKit 3D
25 24 0 0 0 0 0 0 0 0999 V2000
1.5581 0.7135 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3854 -0.2374 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5757 -1.6147 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1737 -0.3495 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 1.2811 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1356 0.2392 -0.6562 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7367 0.0289 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1089 -0.5035 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3715 -1.0630 -0.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9140 -0.0932 2.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4228 -0.5226 0.8894 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 2.1058 -1.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0584 1.2358 -2.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1117 0.8991 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5024 1.6853 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3731 0.2132 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9353 -0.3376 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6297 -2.1610 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9991 -1.5413 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2611 -2.2077 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1746 -0.6953 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8552 0.9756 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 -0.7017 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9950 -0.4012 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5751 1.9232 -3.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
6 1 1 0
5 6 1 0
6 7 1 0
7 8 1 0
4 8 1 0
8 9 2 0
4 10 2 0
4 11 1 0
5 12 2 0
5 13 1 0
1 14 1 0
1 15 1 0
2 16 1 0
2 17 1 0
3 18 1 0
3 19 1 0
3 20 1 0
6 21 1 6
7 22 1 0
7 23 1 0
11 24 1 0
13 25 1 0
M END
$$$$