Datasets:

PDBbind_test / 5ze6 /5ze6_input_conf_1.sdf
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Add batch 1
1910a11 verified
5ze6_ligand
RDKit 3D
58 58 0 0 0 0 0 0 0 0999 V2000
7.5996 1.6950 -1.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1394 1.9340 -2.2655 O 0 0 0 0 0 1 0 0 0 0 0 0
-6.3290 3.6396 -1.5081 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9708 3.4100 0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9650 0.5363 2.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6308 1.6759 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9206 0.0068 1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8030 1.4159 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2566 0.1167 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4868 -0.1940 1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3267 -1.1813 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1963 -0.6747 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0053 -1.6363 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 -1.1294 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6803 -2.0876 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 -1.6834 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0742 -0.3125 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6619 -0.1078 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7414 -1.1138 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9621 -1.1535 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4984 0.1499 -0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8204 2.3919 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2527 2.2883 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5364 0.6044 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2088 1.7646 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4706 0.8899 -2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2635 2.6292 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6673 1.7915 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9578 3.9103 -2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5410 3.8155 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2529 0.0628 3.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4414 2.0943 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4155 -0.8704 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7397 1.3732 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9325 2.2542 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3189 0.2228 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1877 -0.7225 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1903 -0.6487 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1296 0.7286 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7102 -2.1296 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 -1.4006 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8714 0.3157 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5560 -0.5701 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3303 -2.6267 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6357 -1.7527 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2397 -1.0183 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5628 -0.1365 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0235 -3.0909 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2885 -2.1732 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 -2.4550 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0459 -1.6924 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8565 -0.1463 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3284 0.4711 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0769 0.9065 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8552 -0.1349 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3142 -2.1197 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0624 -0.8386 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7161 -1.8649 0.1765 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
$$$$