Datasets:

posebusters_docking / 6YSP_PAL /6YSP_input_conf_5.sdf
linbc20's picture
Add batch 3
73271a2 verified
6YSP_PAL_C_401
RDKit 3D
26 25 0 0 0 0 0 0 0 0999 V2000
3.7260 0.4919 -1.0545 P 0 0 1 0 0 0 0 0 0 0 0 0
4.7812 1.1831 -1.8530 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5292 -1.0286 -1.5226 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1170 0.2724 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 1.2345 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1636 0.6413 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5506 0.1552 0.9389 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1665 0.7523 -0.4646 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2022 0.0702 0.3301 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4178 -1.3043 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 -1.5729 -1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8211 -2.2363 0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5022 0.8553 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4967 0.2719 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4914 -0.3634 0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1949 0.5188 2.5326 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3959 -1.4682 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 0.1116 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2008 2.3015 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7160 1.1458 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3720 0.8449 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 -0.0649 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9418 -3.0518 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3447 1.9077 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9459 0.8508 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9098 0.0827 3.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 6
1 4 1 0
1 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
9 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
3 17 1 0
4 18 1 0
5 19 1 0
5 20 1 0
8 21 1 0
9 22 1 1
12 23 1 0
13 24 1 0
13 25 1 0
16 26 1 0
M END
$$$$