Mercurial > repos > marpiech > norwich_tools_dock

comparison test-data/acpc/query.mol2 @ 3:8c2e85bb2ce9 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
author marpiech
date Tue, 20 Sep 2016 09:57:24 -0400
parents
children
comparison
equal deleted inserted replaced
2:958fa7ba4715 3:8c2e85bb2ce9
1 @<TRIPOS>MOLECULE
2 ZINC01061693
3 36 37 0 0 0
4 SMALL
5 USER_CHARGES
6
7 @<TRIPOS>ATOM
8 1 C0 -6.6174 -0.3366 -0.5185 C.ar 1 <0> -0.1734
9 2 C1 -5.9327 -1.7841 1.2906 C.ar 1 <0> -0.2498
10 3 C2 -5.2939 -0.2503 -0.9505 C.ar 1 <0> 0.0056
11 4 C3 -4.6092 -1.6980 0.8586 C.ar 1 <0> 0.0108
12 5 C4 -6.9367 -1.1034 0.6020 C.ar 1 <0> 0.1473
13 6 C5 -4.2898 -0.9310 -0.2620 C.ar 1 <0> -0.8000
14 7 C6 -9.6333 0.3738 -0.1361 C.2 1 <0> 0.3013
15 8 C7 -2.8453 1.8064 -0.1748 C.3 1 <0> -0.0347
16 9 C8 -1.9196 0.3199 1.5529 C.3 1 <0> -0.0345
17 10 C9 -2.1110 2.9584 0.4965 C.3 1 <0> -0.0308
18 11 C10 -1.2245 1.5346 2.1518 C.3 1 <0> -0.0304
19 12 C11 -9.2445 -1.0765 0.0281 C.3 1 <0> -0.0412
20 13 N12 -2.0965 0.5426 0.0880 N.pl3 1 <0> -0.8414
21 14 N13 -10.6107 0.5501 -1.0909 N.am 1 <0> -0.4309
22 15 O14 -9.1318 1.2895 0.5096 O.2 1 <0> -0.3284
23 16 O15 -1.9156 -1.9949 -0.3294 O.2 1 <0> -0.9157
24 17 O16 -2.6261 -0.4828 -2.2153 O.2 1 <0> -0.9133
25 18 O17 -1.9868 2.7171 1.8998 O.3 1 <0> -0.2701
26 19 O18 -8.2283 -1.1880 1.0234 O.3 1 <0> -0.1715
27 20 S19 -2.6145 -0.8213 -0.8081 S.o2 1 <0> 2.7667
28 21 H20 -7.3954 0.1954 -1.0594 H 1 <0> 0.1566
29 22 H21 -6.1753 -2.3830 2.1641 H 1 <0> 0.1354
30 23 H22 -5.0563 0.3499 -1.8245 H 1 <0> 0.1540
31 24 H23 -3.8346 -2.2319 1.4024 H 1 <0> 0.1483
32 25 H24 -3.8589 1.7103 0.2314 H 1 <0> 0.1027
33 26 H25 -2.9049 1.9859 -1.2529 H 1 <0> 0.1097
34 27 H26 -1.3105 -0.5736 1.7223 H 1 <0> 0.1077
35 28 H27 -2.9045 0.1776 2.0125 H 1 <0> 0.1026
36 29 H28 -1.1140 3.1068 0.0645 H 1 <0> 0.0711
37 30 H29 -2.6737 3.8880 0.3655 H 1 <0> 0.1156
38 31 H30 -1.1367 1.4184 3.2365 H 1 <0> 0.0692
39 32 H31 -0.2139 1.6614 1.7456 H 1 <0> 0.1145
40 33 H32 -8.8621 -1.4621 -0.9219 H 1 <0> 0.0976
41 34 H33 -10.1191 -1.6557 0.3398 H 1 <0> 0.0949
42 35 H34 -10.9936 -0.2408 -1.5983 H 1 <0> 0.2141
43 36 H35 -10.9844 1.4651 -1.3226 H 1 <0> 0.2404
44 @<TRIPOS>BOND
45 1 1 3 ar
46 2 1 5 ar
47 3 2 4 ar
48 4 2 5 ar
49 5 3 6 ar
50 6 4 6 ar
51 7 5 19 1
52 8 6 20 1
53 9 7 12 1
54 10 7 14 am
55 11 7 15 2
56 12 8 10 1
57 13 8 13 1
58 14 9 11 1
59 15 9 13 1
60 16 10 18 1
61 17 11 18 1
62 18 12 19 1
63 19 13 20 1
64 20 16 20 2
65 21 17 20 2
66 22 1 21 1
67 23 2 22 1
68 24 3 23 1
69 25 4 24 1
70 26 8 25 1
71 27 8 26 1
72 28 9 27 1
73 29 9 28 1
74 30 10 29 1
75 31 10 30 1
76 32 11 31 1
77 33 11 32 1
78 34 12 33 1
79 35 12 34 1
80 36 14 35 1
81 37 14 36 1
82 @<TRIPOS>SUBSTRUCTURE