Datasets:

posebusters_docking / 6ZC3_JOR /6ZC3_input_conf_0.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
-2.0146 0.7559 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3885 0.2061 -0.0856 S 0 0 1 0 0 0 0 0 0 0 0 0
-2.4946 -1.2362 -0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4688 1.0314 -0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0043 0.6730 -0.9388 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2410 0.0058 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3590 -1.3532 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5516 -2.0365 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 -1.3581 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7747 -2.0145 0.0246 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5459 -0.0066 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3505 0.6879 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 2.1343 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2630 2.8237 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3892 2.6465 0.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8365 1.8322 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1453 0.2135 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8814 0.5357 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9455 1.7011 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4753 -1.8905 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 -3.0912 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 0.4853 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1995 3.5980 0.8323 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
$$$$