Datasets:

posebusters_docking / 6Z2C_Q5E /6Z2C_input_conf_5.sdf
linbc20's picture
Add batch 3
73271a2 verified
6Z2C_Q5E_B_201
RDKit 3D
39 41 0 0 0 0 0 0 0 0999 V2000
1.2133 -0.1261 2.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6059 0.0033 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9423 0.5758 0.6415 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1703 -0.3004 1.0116 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1806 0.0987 -0.1138 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6080 1.8487 -0.1470 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.7449 -0.8014 -0.0866 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7479 -0.0643 2.6501 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 -1.7308 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5401 -2.9972 1.6491 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9050 -1.7580 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5595 -3.0667 -1.7677 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1830 -0.3461 -1.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7792 -0.1767 -2.8735 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 0.5442 -0.9131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6189 -0.0433 -1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2393 -0.2194 -2.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9398 -0.3442 -0.1287 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3971 -0.9153 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4677 0.1762 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8743 -0.4228 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9429 0.6705 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3501 0.0762 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4053 1.1488 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6483 0.6286 -0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2374 2.3555 -0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0093 1.6055 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0225 1.5580 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5022 -1.5663 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5123 -1.5302 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3440 0.8370 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3340 0.8012 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0068 -1.0431 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9968 -1.0790 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8090 1.2952 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8190 1.3310 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4868 -0.5614 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4969 -0.5251 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2354 1.4135 -0.2164 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 6
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 6
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
$$$$