Datasets:

posebusters_docking / 6Z2C_Q5E /6Z2C_input_conf_6.sdf
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Add batch 3
73271a2 verified
6Z2C_Q5E_B_201
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
1.1472 0.6503 2.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 0.8682 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1775 0.7175 0.8776 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7287 -0.7289 1.0064 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9349 -0.6846 0.0112 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8062 -2.2511 -0.2004 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1938 0.5392 0.4182 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1349 -1.1948 2.6473 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8227 -1.6695 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 -2.7663 0.9448 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9858 -1.4039 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 -2.0895 -2.3792 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0015 -0.2826 -1.1779 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8053 -0.0961 -2.7251 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3653 1.0261 -0.6341 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9783 1.3216 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6993 1.5542 -2.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 1.2564 -0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3249 1.4268 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0091 0.1046 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5092 0.2483 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3113 0.6519 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8174 0.6873 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4269 -0.6850 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7061 -0.6308 -0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9030 -1.7552 0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7128 1.4477 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9942 1.9121 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 2.1671 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7162 1.8199 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8452 -0.6274 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5383 -0.3139 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 0.9829 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8765 -0.7124 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0886 -0.0341 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0019 1.6530 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3142 1.1923 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0227 1.2477 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9888 -1.5693 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
3 4 1 0
4 5 1 0
5 6 1 1
5 7 1 0
4 8 1 1
4 9 1 0
9 10 1 0
9 11 2 0
11 12 1 0
5 13 1 0
11 13 1 0
13 14 1 6
13 15 1 0
3 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
2 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 2 0
3 27 1 1
15 28 1 1
19 29 1 0
19 30 1 0
20 31 1 0
20 32 1 0
21 33 1 0
21 34 1 0
22 35 1 0
22 36 1 0
23 37 1 0
23 38 1 0
25 39 1 0
M END
$$$$