Datasets:

posebusters_docking / 6XG5_TOP /6XG5_input_conf_7.sdf
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Add batch 2
d224b60 verified
6XG5_TOP_A_303
RDKit 3D
39 40 0 0 0 0 0 0 0 0999 V2000
2.9784 -1.5932 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9945 -2.1761 0.6090 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4159 -1.5506 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4634 -2.1180 -1.1849 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9301 -0.3941 -0.9400 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9204 0.1683 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 1.3643 -0.7878 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3801 -0.4101 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2444 0.1670 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0828 0.2488 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5839 -0.8495 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8107 -0.7702 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3608 -1.7898 -1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4680 -2.7911 -1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5650 0.4091 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7601 0.5099 -1.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8269 0.0566 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0854 1.5199 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8967 2.6244 0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3718 3.8174 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8489 1.4254 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 -2.1341 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9368 -1.3984 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0208 -2.6833 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4568 1.2329 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 2.1038 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0805 -0.4200 2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5517 1.1635 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0028 -1.7665 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0082 -3.4026 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1544 -3.4483 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6025 -2.3523 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7582 0.1615 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9124 0.6643 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7090 -1.0004 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 4.1237 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 4.6109 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2158 3.7051 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4633 2.2588 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 1 0
1 8 1 0
6 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 1 0
12 15 2 0
15 16 1 0
16 17 1 0
15 18 1 0
18 19 1 0
19 20 1 0
10 21 1 0
18 21 2 0
1 22 1 0
4 23 1 0
4 24 1 0
7 25 1 0
7 26 1 0
9 27 1 0
9 28 1 0
11 29 1 0
14 30 1 0
14 31 1 0
14 32 1 0
17 33 1 0
17 34 1 0
17 35 1 0
20 36 1 0
20 37 1 0
20 38 1 0
21 39 1 0
M END
$$$$