Datasets:

posebusters_docking / 6YRV_PJ8 /6YRV_input_conf_1.sdf
linbc20's picture
Add batch 3
73271a2 verified
6YRV_PJ8_AAA_802
RDKit 3D
53 52 0 0 0 0 0 0 0 0999 V2000
7.7447 -0.8652 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5713 -1.8125 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4886 -1.2596 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7752 -0.0291 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6332 0.4187 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9196 1.6485 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8327 2.2005 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 1.2379 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0534 0.6411 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7317 1.6942 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 1.1008 -1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5765 0.0981 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7052 0.6851 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8288 -0.3153 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6540 -0.6874 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7807 -1.6793 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8759 -1.1067 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1800 -0.5734 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5260 -1.3535 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4440 0.0409 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9487 -2.7497 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1356 -2.0611 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7510 -2.0526 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9292 -1.0171 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4864 0.7963 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3772 -0.2594 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0308 0.6495 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9228 -0.4074 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4938 1.4138 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6569 2.4438 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 3.1133 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 2.5147 2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 0.4152 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0357 1.7687 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6324 0.0365 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 -0.0486 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0209 2.3938 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4270 2.2900 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7201 0.6075 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8763 1.9267 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9787 -0.2426 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1626 -0.7898 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1213 1.5720 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2994 1.0169 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4063 -1.2205 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4843 0.1386 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0740 0.2190 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0037 -1.1458 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3688 -2.5825 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2319 -1.9899 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2809 -0.1819 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6973 -1.8247 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5082 -0.8955 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
1 18 1 0
1 19 1 0
1 20 1 0
2 21 1 0
2 22 1 0
3 23 1 0
3 24 1 0
4 25 1 0
4 26 1 0
5 27 1 0
5 28 1 0
6 29 1 0
6 30 1 0
7 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
17 53 1 0
M END
$$$$