Datasets:

posebusters_docking / 6ZAE_ACV /6ZAE_input_conf_3.sdf
linbc20's picture
Add batch 4
7b4e46e verified
6ZAE_ACV_A_403
RDKit 3D
49 48 0 0 0 0 0 0 0 0999 V2000
5.2759 -0.2961 2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0618 0.3219 0.9139 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3928 1.5728 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2419 1.3549 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0302 0.6309 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8701 0.5827 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7736 -0.0715 -0.5666 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 -0.1968 -1.2923 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5936 -0.3940 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3420 -0.6878 -0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8963 1.0668 -2.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5048 -1.3948 -2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0943 -0.9842 -3.9259 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3440 -0.7530 0.9138 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6820 -1.5548 2.3728 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4132 0.2384 2.7578 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8730 -0.1697 -0.6855 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0488 -0.3147 0.1813 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1303 0.6127 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4914 -1.7911 0.2774 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5411 -2.0046 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9977 -2.3560 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2062 1.0046 -1.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0403 0.9965 0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0191 0.6300 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0375 2.2196 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1651 2.1489 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9268 2.3422 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 0.8185 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 1.1444 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2887 -0.4019 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 -0.3794 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 0.7495 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7279 -1.5146 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0648 -0.3376 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1168 -2.2084 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5144 -1.7983 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1502 -0.2440 -3.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 -1.8174 3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 0.1889 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7606 0.0608 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6133 -2.3860 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4965 -1.5356 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 -1.5938 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7287 -3.0739 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2451 -2.2513 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9127 -1.8544 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2235 -3.4234 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6513 1.5855 0.0487 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
2 10 1 0
6 11 2 0
8 12 1 0
12 13 1 0
9 14 2 0
1 15 1 0
1 16 2 0
9 17 1 0
18 17 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
19 23 2 0
19 24 1 0
2 25 1 1
3 26 1 0
3 27 1 0
4 28 1 0
4 29 1 0
5 30 1 0
5 31 1 0
7 32 1 0
8 33 1 6
10 34 1 0
10 35 1 0
12 36 1 0
12 37 1 0
13 38 1 0
15 39 1 0
17 40 1 0
18 41 1 1
20 42 1 1
21 43 1 0
21 44 1 0
21 45 1 0
22 46 1 0
22 47 1 0
22 48 1 0
24 49 1 0
M END
$$$$