Datasets:

posebusters_docking / 6ZK5_IMH /6ZK5_input_conf_2.sdf
linbc20's picture
Add batch 4
7b4e46e verified
6ZK5_IMH_A_402
RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
-4.1114 0.6440 1.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8391 1.2208 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1867 0.5504 -0.2273 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9188 1.1694 -0.6636 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8195 -0.9077 0.0646 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9729 -1.7463 0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8639 -1.2440 -1.0791 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6312 -1.7633 -2.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2035 0.1123 -1.4220 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2600 0.1889 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 0.5750 -1.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 0.5103 -1.3100 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2636 0.0916 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0960 -0.1382 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4548 0.0245 1.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5680 -0.5497 2.2165 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2366 -0.7168 2.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3402 -0.5208 1.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8980 -0.1128 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0289 -0.3258 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2116 1.1279 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9970 2.2874 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9103 0.5852 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3698 1.3852 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3104 -0.9955 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8830 -2.3431 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1588 -2.0290 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1440 -1.0250 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3419 0.3223 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2323 0.8935 -3.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3622 0.7453 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7166 0.3229 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8383 -1.0505 3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
4 9 1 0
7 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 2 0
16 17 1 0
17 18 2 0
10 19 1 0
13 19 2 0
18 19 1 0
1 20 1 0
2 21 1 0
2 22 1 0
3 23 1 6
4 24 1 0
5 25 1 1
6 26 1 0
7 27 1 1
8 28 1 0
9 29 1 6
11 30 1 0
12 31 1 0
15 32 1 0
17 33 1 0
M END
$$$$