Datasets:

posebusters_docking / 6ZC3_JOR /6ZC3_input_conf_9.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
-2.0550 0.3601 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3832 0.2278 -0.2557 S 0 0 2 0 0 0 0 0 0 0 0 0
-3.3978 1.2079 -0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5591 -1.1699 -0.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9487 0.7984 -0.9399 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2770 0.0933 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4087 -1.2113 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5787 -1.9393 -0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6223 -1.3598 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7447 -2.0580 -0.0597 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 -0.0630 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3511 0.6798 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3471 2.0613 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2302 2.5559 1.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2507 2.7763 0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2464 -0.3205 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8004 1.3942 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9658 0.0750 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8752 1.8175 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3966 -1.6702 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 -2.9514 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3661 0.3594 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4324 3.6576 0.6293 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
$$$$