Mercurial > repos > bgruening > openbabel_remove_protonation_state
comparison test-data/ob_prepare_ligands2.mol2 @ 8:adc3b24c083f draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
author | bgruening |
---|---|
date | Fri, 10 May 2019 08:19:15 -0400 |
parents | |
children |
comparison
equal
deleted
inserted
replaced
7:00263ca6ffb8 | 8:adc3b24c083f |
---|---|
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 |