Datasets:

posebusters_docking / 6ZC3_JOR /6ZC3_input_conf_5.sdf
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Add batch 4
7b4e46e verified
6ZC3_JOR_B_401
RDKit 3D
23 23 0 0 0 0 0 0 0 0999 V2000
-3.3400 -0.8108 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2012 0.3997 0.1413 S 0 0 2 0 0 0 0 0 0 0 0 0
-1.6300 -0.0941 1.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 1.6927 0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 0.3971 -1.0881 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2581 -0.1422 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4106 -1.5341 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6045 -2.1239 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6364 -1.3230 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 -1.8926 0.5167 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 0.0584 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3098 0.6626 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2509 2.1415 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0365 2.8481 0.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2427 2.6801 -0.8683 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1895 -0.8624 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6801 -0.4964 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8430 -1.7810 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9464 1.3737 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3971 -2.1657 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 -3.2016 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3296 0.6528 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 3.6435 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 2 0
2 5 1 6
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
6 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
1 16 1 0
1 17 1 0
1 18 1 0
5 19 1 0
7 20 1 0
8 21 1 0
11 22 1 0
15 23 1 0
M END
$$$$