Spaces:
Sleeping
Sleeping
Delete test_docking_pose.sdf
Browse files- test_docking_pose.sdf +0 -85
test_docking_pose.sdf
DELETED
|
@@ -1,85 +0,0 @@
|
|
| 1 |
-
|
| 2 |
-
OpenBabel09192409083D
|
| 3 |
-
|
| 4 |
-
36 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
108.2560 -14.3390 -8.2420 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
-
108.0640 -15.5020 -7.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
-
106.8180 -15.9740 -7.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
-
106.2330 -14.9610 -8.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
-
107.0800 -13.9290 -8.7970 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
-
106.3370 -17.3000 -7.4520 C 0 0 0 0 0 2 0 0 0 0 0 0
|
| 11 |
-
106.9630 -17.6470 -6.0950 C 0 0 0 0 0 2 0 0 0 0 0 0
|
| 12 |
-
108.4110 -17.3630 -6.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
-
108.9200 -16.1410 -6.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
-
109.9720 -15.6370 -6.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
-
111.7640 -12.1520 -9.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
-
111.5380 -12.5620 -7.9090 C 0 0 0 0 0 3 0 0 0 0 0 0
|
| 17 |
-
110.3870 -13.2820 -7.5640 C 0 0 0 0 0 3 0 0 0 0 0 0
|
| 18 |
-
109.4320 -13.5860 -8.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
-
109.6780 -13.1990 -9.8650 C 0 0 0 0 0 3 0 0 0 0 0 0
|
| 20 |
-
110.8310 -12.4790 -10.2040 C 0 0 0 0 0 3 0 0 0 0 0 0
|
| 21 |
-
114.0540 -11.8750 -8.6550 C 0 0 0 0 0 1 0 0 0 0 0 0
|
| 22 |
-
112.9260 -11.4570 -9.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
-
109.2010 -18.1590 -5.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
-
110.5900 -18.2460 -5.2280 C 0 0 0 0 0 3 0 0 0 0 0 0
|
| 25 |
-
111.3670 -19.0330 -4.3580 C 0 0 0 0 0 3 0 0 0 0 0 0
|
| 26 |
-
110.7870 -19.7750 -3.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
-
109.3970 -19.6900 -3.1960 C 0 0 0 0 0 3 0 0 0 0 0 0
|
| 28 |
-
108.6200 -18.9030 -4.0650 C 0 0 0 0 0 3 0 0 0 0 0 0
|
| 29 |
-
111.5850 -20.5710 -2.4330 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
-
112.5740 -21.5070 -2.9690 C 0 0 0 0 0 2 0 0 0 0 0 0
|
| 31 |
-
113.9390 -21.2760 -2.3370 C 0 0 0 0 0 2 0 0 0 0 0 0
|
| 32 |
-
113.8510 -21.1820 -0.8130 C 0 0 0 0 0 2 0 0 0 0 0 0
|
| 33 |
-
112.4390 -21.4180 -0.2930 C 0 0 0 0 0 2 0 0 0 0 0 0
|
| 34 |
-
111.4390 -20.5420 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
-
110.6190 -19.8910 -0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
-
104.8990 -14.9150 -9.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
-
104.3150 -15.8830 -9.7700 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
-
104.3240 -13.6710 -9.3560 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
-
104.9260 -12.8600 -9.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
-
103.5080 -13.6300 -9.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
-
1 2 1 0 0 0 0
|
| 42 |
-
2 9 1 0 0 0 0
|
| 43 |
-
3 2 2 0 0 0 0
|
| 44 |
-
3 6 1 0 0 0 0
|
| 45 |
-
4 3 1 0 0 0 0
|
| 46 |
-
5 4 2 0 0 0 0
|
| 47 |
-
5 1 1 0 0 0 0
|
| 48 |
-
6 7 1 0 0 0 0
|
| 49 |
-
7 8 1 0 0 0 0
|
| 50 |
-
8 19 1 0 0 0 0
|
| 51 |
-
9 10 2 0 0 0 0
|
| 52 |
-
9 8 1 0 0 0 0
|
| 53 |
-
11 12 1 0 0 0 0
|
| 54 |
-
12 13 2 0 0 0 0
|
| 55 |
-
14 1 1 0 0 0 0
|
| 56 |
-
14 13 1 0 0 0 0
|
| 57 |
-
15 14 2 0 0 0 0
|
| 58 |
-
16 15 1 0 0 0 0
|
| 59 |
-
16 11 2 0 0 0 0
|
| 60 |
-
18 11 1 0 0 0 0
|
| 61 |
-
18 17 1 0 0 0 0
|
| 62 |
-
19 24 1 0 0 0 0
|
| 63 |
-
20 19 2 0 0 0 0
|
| 64 |
-
20 21 1 0 0 0 0
|
| 65 |
-
21 22 2 0 0 0 0
|
| 66 |
-
22 23 1 0 0 0 0
|
| 67 |
-
22 25 1 0 0 0 0
|
| 68 |
-
24 23 2 0 0 0 0
|
| 69 |
-
25 30 1 0 0 0 0
|
| 70 |
-
26 25 1 0 0 0 0
|
| 71 |
-
26 27 1 0 0 0 0
|
| 72 |
-
27 28 1 0 0 0 0
|
| 73 |
-
28 29 1 0 0 0 0
|
| 74 |
-
30 31 2 0 0 0 0
|
| 75 |
-
30 29 1 0 0 0 0
|
| 76 |
-
32 4 1 0 0 0 0
|
| 77 |
-
33 32 2 0 0 0 0
|
| 78 |
-
34 35 1 0 0 0 0
|
| 79 |
-
34 32 1 0 0 0 0
|
| 80 |
-
36 34 1 0 0 0 0
|
| 81 |
-
M END
|
| 82 |
-
> <minimizedAffinity>
|
| 83 |
-
41.9578323
|
| 84 |
-
|
| 85 |
-
$$$$
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|