Datasets:

posebusters_docking / 5SAK_ZRY /5SAK_input_conf_2.sdf
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Add batch 1
31b3394 verified
5SAK_ZRY_A_404
RDKit 3D
30 32 0 0 0 0 0 0 0 0999 V2000
-2.5221 2.3124 -1.6641 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7767 0.2023 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3932 0.3600 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1907 -0.2089 1.3424 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5753 1.0812 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8256 0.1896 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 -1.7657 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0265 -0.5532 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2457 0.6647 1.3951 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6999 -2.2279 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5035 -1.4804 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0675 -0.2529 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9111 1.3436 -0.1645 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0849 1.4162 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7061 0.8773 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6630 -0.0365 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4884 -0.7387 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3584 -0.5323 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8322 3.0638 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6235 1.8137 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8160 -2.3323 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5703 0.8191 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0679 -3.1797 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4778 -1.8673 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6724 0.3308 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 1.9963 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6170 1.4365 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5408 -0.1969 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4464 -1.4467 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4525 -1.0882 -0.6983 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
$$$$