Datasets:

posebusters_docking / 6XG5_TOP /6XG5_input_conf_3.sdf
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Add batch 2
d224b60 verified
6XG5_TOP_A_303
RDKit 3D
39 40 0 0 0 0 0 0 0 0999 V2000
2.9395 0.7023 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 0.7813 0.6094 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4223 -0.3781 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4353 -0.3275 1.9899 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9711 -1.5824 0.6947 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9831 -1.6205 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 -2.9039 -0.5544 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4087 -0.4847 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2685 -0.4884 -1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0629 -0.1355 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6952 -1.0361 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9275 -0.7263 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6157 -1.5472 1.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9723 -2.7461 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5365 0.5010 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7479 0.8219 0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8062 0.3850 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 1.4175 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4468 2.6255 -1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4488 3.5212 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 1.0898 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5582 1.6626 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3991 0.5591 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4184 -1.1642 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1489 -3.5528 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 -3.0616 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5001 0.2163 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 -1.4576 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2007 -1.9820 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8292 -3.4241 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6292 -3.2479 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0228 -2.5372 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7899 -0.7018 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7674 0.8879 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7524 0.6529 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6246 4.5293 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2565 3.2872 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4838 3.5264 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 1.7993 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 1 0
1 8 1 0
6 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 1 0
12 15 2 0
15 16 1 0
16 17 1 0
15 18 1 0
18 19 1 0
19 20 1 0
10 21 1 0
18 21 2 0
1 22 1 0
4 23 1 0
4 24 1 0
7 25 1 0
7 26 1 0
9 27 1 0
9 28 1 0
11 29 1 0
14 30 1 0
14 31 1 0
14 32 1 0
17 33 1 0
17 34 1 0
17 35 1 0
20 36 1 0
20 37 1 0
20 38 1 0
21 39 1 0
M END
$$$$