Datasets:

PDBbind_test / 5ze6 /5ze6_input_conf_2.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
7.6191 2.6953 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1346 3.0871 -0.6473 O 0 0 0 0 0 1 0 0 0 0 0 0
-6.0174 4.2644 -0.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2568 3.0825 -0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9019 -0.1845 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4413 0.9381 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5394 -0.2283 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2901 1.2652 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6554 0.4968 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3072 -0.9396 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7460 -1.7705 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2161 -1.8518 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5223 -0.5015 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0298 -0.6285 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2074 -1.2298 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3045 -1.2002 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7267 -2.0734 1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2408 -2.2828 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 -1.0259 1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6430 -0.3171 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3795 0.8193 0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3387 3.1047 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6189 2.0167 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7011 0.8368 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2385 1.9818 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3317 2.7175 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0626 3.2328 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7160 3.2356 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2915 4.8998 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6230 3.8301 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5463 -1.0151 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5056 0.9846 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1426 -1.0894 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2117 0.7597 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6078 1.2760 -2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7574 1.0284 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3531 0.4774 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 -0.9356 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2251 -1.4253 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1137 -2.7988 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1386 -1.4103 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 -2.5199 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8560 -2.3287 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6398 0.1108 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0036 0.0367 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6443 0.3727 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9126 -1.2291 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5187 -2.2646 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 -0.6675 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 -1.5506 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6180 -0.1634 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3550 -1.6393 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2565 -3.0615 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6306 -2.7417 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4017 -3.0161 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8567 -1.3160 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4274 -0.3228 2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8584 0.0651 -0.2402 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
$$$$