Datasets:

PDBbind_test / 5ze6 /5ze6_input_conf_5.sdf
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Add batch 1
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5ze6_ligand
RDKit 3D
58 58 0 0 0 0 0 0 0 0999 V2000
-7.1665 1.9041 3.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2759 -1.4191 2.8599 O 0 0 0 0 0 1 0 0 0 0 0 0
4.3904 -1.5122 1.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3409 -0.3497 1.9862 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1762 -0.2967 -1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6262 -0.1429 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8984 -0.8019 -1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0914 2.1514 2.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1316 1.0882 1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1877 1.3741 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7071 1.3771 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7652 1.5755 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8113 0.4777 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 -0.9418 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1804 -1.1791 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 -1.3402 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7201 -0.0314 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7526 -0.1948 -2.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8949 -1.1693 -2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8479 -0.6863 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 -1.6968 -1.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6432 -1.3595 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7983 -0.5060 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0577 -1.1407 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4905 -1.0104 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1098 2.6633 4.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1660 1.9506 3.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0431 0.9209 4.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6745 -0.7602 2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8170 -0.0312 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6166 0.2473 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5476 -0.9529 -2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2380 3.1458 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1135 2.1505 3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1525 1.0194 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8951 0.1063 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4493 2.3374 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3710 0.6051 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5203 2.1971 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4576 0.4511 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0002 2.5349 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7402 1.6736 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1095 0.7307 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 0.4864 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6433 -1.6374 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3256 -1.2228 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2724 -2.1283 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 -0.4190 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7243 -2.0101 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3301 -1.8447 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0015 0.7255 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 0.3715 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 0.7908 -2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2317 -0.5316 -3.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 -1.3165 -3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5110 -2.1645 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3109 -0.5540 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2766 0.2806 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 0
22 2 1 0
22 3 2 0
23 4 1 0
6 5 2 0
5 7 1 0
23 6 1 0
7 24 2 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
20 19 1 0
21 20 1 0
24 21 1 0
25 22 1 0
23 25 2 0
24 25 1 0
1 26 1 0
1 27 1 0
1 28 1 0
4 29 1 0
5 30 1 0
6 31 1 0
7 32 1 0
8 33 1 0
8 34 1 0
9 35 1 0
9 36 1 0
10 37 1 0
10 38 1 0
11 39 1 0
11 40 1 0
12 41 1 0
12 42 1 0
13 43 1 0
13 44 1 0
14 45 1 0
14 46 1 0
15 47 1 0
15 48 1 0
16 49 1 0
16 50 1 0
17 51 1 0
17 52 1 0
18 53 1 0
18 54 1 0
19 55 1 0
19 56 1 0
20 57 1 0
20 58 1 0
M CHG 1 2 -1
M END
> <_TriposChargeType> (1)
GAST_HUCK
$$$$