Datasets:

posebusters_docking / 5SAK_ZRY /5SAK_input_conf_4.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
-2.5672 2.5850 -1.0941 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6795 -0.3843 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4695 -0.1005 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3491 -1.1646 -0.6567 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7131 0.2499 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8492 0.3321 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4095 -1.9572 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9902 -0.7722 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4538 -0.5906 -1.2304 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7352 -2.0153 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5990 -0.9047 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1576 0.2908 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8397 0.9124 -1.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0861 1.4234 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7178 0.8068 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4843 1.0414 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2454 0.7273 1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2418 0.1711 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8495 3.1686 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 0.0934 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7380 -2.8031 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9075 -1.2158 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1092 -2.9308 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6247 -0.9811 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8084 1.1520 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 1.4158 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6789 1.0624 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2638 1.4747 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0548 0.9164 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 -0.0609 1.4506 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
$$$$