Datasets:

posebusters_docking / 6ZPB_3D1 /6ZPB_input_conf_2.sdf
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Add batch 4
7b4e46e verified
6ZPB_3D1_A_201
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
-4.1357 0.1156 -2.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 0.9700 -1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8342 0.1396 -0.1664 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8892 -0.8130 -0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7940 -0.9354 0.2348 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4445 -0.5478 -0.4169 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6938 -0.7768 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0066 -1.3693 1.2589 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3448 -1.4031 1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3096 -0.9316 0.6115 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9377 -0.3571 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9317 0.1195 -1.3997 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5669 -0.2537 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8732 0.2940 -1.9043 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 0.0821 -1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1422 -0.0742 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0610 0.9672 0.8483 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8818 1.5845 1.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5303 -0.6195 -2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6449 1.4724 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1259 1.7210 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6339 -0.4384 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6934 -1.9924 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 -1.8675 2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7971 0.3030 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6034 0.8136 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2294 0.3630 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6857 -0.6720 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2831 0.3661 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4687 1.7452 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 0.9024 2.3104 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
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
7 13 1 0
11 13 2 0
13 14 1 0
6 15 1 0
14 15 2 0
5 16 1 0
3 17 1 0
16 17 1 0
17 18 1 0
1 19 1 0
2 20 1 0
2 21 1 0
3 22 1 1
5 23 1 1
9 24 1 0
12 25 1 0
12 26 1 0
15 27 1 0
16 28 1 0
16 29 1 0
17 30 1 6
18 31 1 0
M END
$$$$