Datasets:

posebusters_docking / 6ZC3_JOR /6ZC3_input_conf_8.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
-3.3254 -0.8575 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2373 0.3977 -0.2694 S 0 0 2 0 0 0 0 0 0 0 0 0
-2.8952 1.6731 -0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7406 -0.0255 -1.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9860 0.3409 0.8831 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2740 -0.1809 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4059 -1.5695 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5799 -2.1185 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6140 -1.2792 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7394 -1.8112 -1.1126 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5042 0.1012 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3296 0.6606 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 2.1263 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 2.6872 0.8619 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1449 2.8148 -0.4956 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8223 -1.8244 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 -0.8789 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 -0.6016 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9056 1.2925 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4009 -2.2312 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6917 -3.1937 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3380 0.7211 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9300 3.7566 -0.3253 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 1
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
$$$$