Datasets:

posebusters_docking / 6Z2C_Q5E /6Z2C_input_conf_3.sdf
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Add batch 3
73271a2 verified
6Z2C_Q5E_B_201
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
1.6998 0.3508 2.8277 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9170 0.7503 1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2479 0.6533 1.0105 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7564 -0.7909 0.7464 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6027 -0.5832 -0.5526 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3061 -2.0910 -1.2523 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9720 0.5744 -0.3739 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6239 -1.5008 2.0947 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6223 -1.6101 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7711 -2.8109 0.9930 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3907 -1.1456 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1797 -1.6252 -2.1552 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3677 -0.0115 -1.3238 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6679 0.4166 -2.9975 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9787 1.1925 -0.4222 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5200 1.5439 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 1.9353 -1.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0165 1.3146 0.8356 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3929 1.4705 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1773 0.1960 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 0.3653 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4779 -0.9239 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4665 -1.5172 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1358 -0.6337 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8496 -1.0149 -2.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8783 0.3095 -1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9724 1.2846 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5671 2.0961 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7920 2.3131 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 1.7069 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7737 -0.6428 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 -0.0517 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0792 1.1618 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7835 0.6986 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0951 -1.6793 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5139 -0.7215 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4402 -1.7217 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0105 -2.4686 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3400 -0.3789 -3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 2 1 0
3 4 1 0
4 5 1 0
5 6 1 1
5 7 1 0
4 8 1 1
4 9 1 0
9 10 1 0
9 11 2 0
11 12 1 0
5 13 1 0
11 13 1 0
13 14 1 6
13 15 1 0
3 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
2 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 2 0
3 27 1 1
15 28 1 6
19 29 1 0
19 30 1 0
20 31 1 0
20 32 1 0
21 33 1 0
21 34 1 0
22 35 1 0
22 36 1 0
23 37 1 0
23 38 1 0
25 39 1 0
M END
$$$$