Datasets:

posebusters_docking / 7AFX_R9K /7AFX_input_conf_5.sdf
linbc20's picture
Add batch 4
7b4e46e verified
7AFX_R9K_A_304
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
0.4164 0.3204 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3729 -0.6689 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1919 0.2606 -1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3549 0.5205 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1732 -0.2076 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3717 -1.4419 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3132 -2.1661 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0068 -1.6805 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7652 -0.4473 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8446 0.2531 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0432 1.4757 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 -0.0171 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6768 -0.6339 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9703 -0.9553 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4841 -0.0623 -2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7646 2.6106 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3243 1.3959 0.7176 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0803 2.5716 0.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2853 3.5534 1.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2447 -1.0313 2.0103 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3792 -0.9204 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5058 0.7327 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0877 0.7234 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8278 -0.0859 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0680 1.4775 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3786 -1.8494 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5031 -3.1177 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 -2.2519 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6689 -1.4313 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7953 0.1602 -3.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8674 2.1045 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4275 3.3885 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
1 9 1 0
8 9 1 0
9 10 2 0
5 10 1 0
1 11 2 0
3 12 1 0
1 12 1 0
12 13 2 0
2 14 2 0
13 14 1 0
3 15 2 0
2 15 1 0
11 16 1 0
11 17 1 0
10 17 1 0
16 18 1 0
16 19 2 0
13 20 1 0
2 21 1 0
3 22 1 0
4 23 1 0
4 24 1 0
4 25 1 0
6 26 1 0
7 27 1 0
8 28 1 0
14 29 1 0
15 30 1 0
17 31 1 0
18 32 1 0
M END
$$$$