comparison test-data/ob_prepare_ligands2.mol2 @ 8:883fe4f7f1b2 draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
author bgruening
date Fri, 10 May 2019 08:53:02 -0400
parents
children
comparison
equal deleted inserted replaced
7:d2e6d682bcd0 8:883fe4f7f1b2
1 @<TRIPOS>MOLECULE
2 *****
3 73 81 0 0 0
4 SMALL
5 GASTEIGER
6
7 @<TRIPOS>ATOM
8 1 C -4.7204 3.3431 0.0000 C.3 1 UNL1 0.0371
9 2 O -4.1471 2.2890 0.0000 O.3 1 UNL1 -0.3732
10 3 C -2.6500 2.2500 0.0000 C.3 1 UNL1 0.1246
11 4 C -1.8100 3.5000 0.0000 C.3 1 UNL1 0.0607
12 5 C -0.2400 3.5200 0.0000 C.3 1 UNL1 0.0140
13 6 C 0.5000 2.1800 0.0000 C.3 1 UNL1 0.1404
14 7 O -1.0600 2.1800 0.0000 O.3 1 UNL1 -0.3282
15 8 C -1.8300 0.9300 0.0000 C.3 1 UNL1 0.1744
16 9 C -3.0300 0.9300 0.0000 C.3 1 UNL1 -0.0136
17 10 N -0.9800 -0.7800 0.0000 N.ar 1 UNL1 -0.3070
18 11 C -2.1300 -1.4600 0.0000 C.ar 1 UNL1 0.0527
19 12 C -3.3200 -0.7600 0.0000 C.ar 1 UNL1 -0.0375
20 13 C -4.5500 -1.4800 0.0000 C.ar 1 UNL1 -0.0598
21 14 C -4.5800 -2.7700 0.0000 C.ar 1 UNL1 -0.0611
22 15 C -3.3400 -3.4700 0.0000 C.ar 1 UNL1 -0.0520
23 16 C -2.1300 -2.7900 0.0000 C.ar 1 UNL1 0.0081
24 17 C 0.2400 -2.7700 0.0000 C.ar 1 UNL1 0.0151
25 18 C 1.4300 -3.4700 0.0000 C.ar 1 UNL1 -0.0078
26 19 C 1.7600 -4.9700 0.0000 C.3 1 UNL1 0.0385
27 20 N 3.2600 -5.0800 0.0000 N.am 1 UNL1 -0.3072
28 21 C 3.8500 -3.6300 0.0000 C.2 1 UNL1 0.2453
29 22 O 4.9971 -3.2777 0.0000 O.2 1 UNL1 -0.2702
30 23 C 2.6600 -2.7500 0.0000 C.ar 1 UNL1 0.0518
31 24 C 2.6800 -1.4600 0.0000 C.ar 1 UNL1 0.0221
32 25 C 3.7900 0.5600 0.0000 C.ar 1 UNL1 0.0085
33 26 C 4.9600 1.2800 0.0000 C.ar 1 UNL1 -0.0520
34 27 C 4.9600 2.6300 0.0000 C.ar 1 UNL1 -0.0611
35 28 C 3.8100 3.2900 0.0000 C.ar 1 UNL1 -0.0598
36 29 C 2.6400 2.5900 0.0000 C.ar 1 UNL1 -0.0375
37 30 C 2.6400 1.2400 0.0000 C.ar 1 UNL1 0.0524
38 31 N 1.4900 0.5400 0.0000 N.ar 1 UNL1 -0.3115
39 32 C 1.4500 -0.7600 0.0000 C.ar 1 UNL1 0.0774
40 33 C 0.2400 -1.4400 0.0000 C.ar 1 UNL1 0.0772
41 34 N -2.5511 4.8030 0.0000 N.am 1 UNL1 -0.2947
42 35 C -1.9442 5.8382 0.0000 C.3 1 UNL1 0.0039
43 36 C -4.0519 4.8135 0.0000 C.2 1 UNL1 0.2467
44 37 O -4.6588 3.7783 0.0000 O.2 1 UNL1 -0.2700
45 38 C -4.7941 6.1180 0.0000 C.ar 1 UNL1 0.0369
46 39 C -6.2940 6.1306 0.0000 C.ar 1 UNL1 -0.0496
47 40 C -7.0331 7.4359 0.0000 C.ar 1 UNL1 -0.0610
48 41 C -6.2722 8.7286 0.0000 C.ar 1 UNL1 -0.0617
49 42 C -4.7723 8.7160 0.0000 C.ar 1 UNL1 -0.0610
50 43 C -4.0332 7.4108 0.0000 C.ar 1 UNL1 -0.0496
51 44 H -4.1620 4.2558 0.0000 H 1 UNL1 0.0524
52 45 H -5.7901 3.3703 0.0000 H 1 UNL1 0.0524
53 46 H -5.2316 4.2831 0.0000 H 1 UNL1 0.0524
54 47 H -3.1408 3.2008 0.0000 H 1 UNL1 0.0663
55 48 H -2.8793 3.5399 0.0000 H 1 UNL1 0.0529
56 49 H 0.2979 4.4450 0.0000 H 1 UNL1 0.0328
57 50 H 0.8299 3.5081 0.0000 H 1 UNL1 0.0328
58 51 H -0.4215 2.7238 0.0000 H 1 UNL1 0.0839
59 52 H -3.5650 1.8566 0.0000 H 1 UNL1 0.0277
60 53 H -3.5650 0.0034 0.0000 H 1 UNL1 0.0277
61 54 H -4.1000 0.9300 0.0000 H 1 UNL1 0.0277
62 55 H -3.3189 0.2720 0.0000 H 1 UNL1 0.0638
63 56 H -5.4393 -0.9563 0.0000 H 1 UNL1 0.0618
64 57 H -5.4772 -3.2799 0.0000 H 1 UNL1 0.0618
65 58 H -3.3410 -4.5020 0.0000 H 1 UNL1 0.0624
66 59 H 1.0595 -5.7788 0.0000 H 1 UNL1 0.0512
67 60 H 2.1687 -5.9589 0.0000 H 1 UNL1 0.0512
68 61 H 3.7793 -5.9164 0.0000 H 1 UNL1 0.1493
69 62 H 5.8609 0.7766 0.0000 H 1 UNL1 0.0624
70 63 H 5.8531 3.1472 0.0000 H 1 UNL1 0.0618
71 64 H 3.8006 4.3220 0.0000 H 1 UNL1 0.0618
72 65 H 1.7423 3.0990 0.0000 H 1 UNL1 0.0638
73 66 H -0.8742 5.8311 0.0000 H 1 UNL1 0.0429
74 67 H -2.4730 6.7684 0.0000 H 1 UNL1 0.0429
75 68 H -1.4030 6.7613 0.0000 H 1 UNL1 0.0429
76 69 H -6.8175 5.2412 0.0000 H 1 UNL1 0.0625
77 70 H -8.0651 7.4446 0.0000 H 1 UNL1 0.0618
78 71 H -6.7807 9.6266 0.0000 H 1 UNL1 0.0618
79 72 H -4.2488 9.6054 0.0000 H 1 UNL1 0.0618
80 73 H -3.0012 7.4022 0.0000 H 1 UNL1 0.0625
81 @<TRIPOS>BOND
82 1 1 2 1
83 2 3 2 1
84 3 3 4 1
85 4 4 5 1
86 5 6 5 1
87 6 6 7 1
88 7 7 8 1
89 8 3 8 1
90 9 8 9 1
91 10 8 10 1
92 11 10 11 ar
93 12 11 12 ar
94 13 12 13 ar
95 14 13 14 ar
96 15 14 15 ar
97 16 15 16 ar
98 17 11 16 ar
99 18 16 17 ar
100 19 17 18 ar
101 20 18 19 1
102 21 19 20 1
103 22 20 21 am
104 23 21 22 2
105 24 21 23 1
106 25 18 23 ar
107 26 23 24 ar
108 27 24 25 ar
109 28 25 26 ar
110 29 26 27 ar
111 30 27 28 ar
112 31 28 29 ar
113 32 29 30 ar
114 33 25 30 ar
115 34 30 31 ar
116 35 6 31 1
117 36 31 32 ar
118 37 24 32 ar
119 38 32 33 ar
120 39 10 33 ar
121 40 17 33 ar
122 41 4 34 1
123 42 34 35 1
124 43 34 36 am
125 44 36 37 2
126 45 36 38 1
127 46 38 39 ar
128 47 39 40 ar
129 48 40 41 ar
130 49 41 42 ar
131 50 42 43 ar
132 51 38 43 ar
133 52 1 44 1
134 53 1 45 1
135 54 1 46 1
136 55 3 47 1
137 56 4 48 1
138 57 5 49 1
139 58 5 50 1
140 59 6 51 1
141 60 9 52 1
142 61 9 53 1
143 62 9 54 1
144 63 12 55 1
145 64 13 56 1
146 65 14 57 1
147 66 15 58 1
148 67 19 59 1
149 68 19 60 1
150 69 20 61 1
151 70 26 62 1
152 71 27 63 1
153 72 28 64 1
154 73 29 65 1
155 74 35 66 1
156 75 35 67 1
157 76 35 68 1
158 77 39 69 1
159 78 40 70 1
160 79 41 71 1
161 80 42 72 1
162 81 43 73 1