Mercurial > repos > bgruening > openbabel_obgrep

comparison test-data/filterd_by_name.sdf @ 9:8b23033ff72c draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
author bgruening
date Wed, 25 Mar 2020 16:44:07 -0400
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8:14712e15f196 9:8b23033ff72c
1 abc_one
2 OpenBabel03212013422D
3
4 26 30 0 0 0 0 0 0 0 0999 V2000
5 -8.6396 0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 -7.6023 1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7 -7.6071 3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8 -6.3104 3.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9 -5.0090 3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10 -5.0040 1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11 -6.3008 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12 -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13 -3.7006 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14 -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15 -2.5059 -2.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16 -1.2156 -3.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17 -1.2329 -5.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18 -2.5404 -5.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19 -3.8308 -5.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20 -3.8135 -3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21 -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22 0.0000 -1.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24 2.4732 -1.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29 -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30 -2.4915 1.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31 1 2 1 0 0 0 0
32 2 3 1 0 0 0 0
33 2 7 2 0 0 0 0
34 3 4 2 0 0 0 0
35 4 5 1 0 0 0 0
36 5 6 2 0 0 0 0
37 6 7 1 0 0 0 0
38 6 8 1 0 0 0 0
39 8 9 1 0 0 0 0
40 8 26 2 0 0 0 0
41 9 10 2 0 0 0 0
42 10 11 1 0 0 0 0
43 10 17 1 0 0 0 0
44 11 12 1 0 0 0 0
45 11 16 1 0 0 0 0
46 12 13 1 0 0 0 0
47 13 14 1 0 0 0 0
48 14 15 1 0 0 0 0
49 15 16 1 0 0 0 0
50 17 18 1 0 0 0 0
51 17 25 2 0 0 0 0
52 18 19 1 0 0 0 0
53 19 20 2 0 0 0 0
54 19 24 1 0 0 0 0
55 20 21 1 0 0 0 0
56 21 22 2 0 0 0 0
57 22 23 1 0 0 0 0
58 23 24 2 0 0 0 0
59 24 25 1 0 0 0 0
60 25 26 1 0 0 0 0
61 M END
62 > <mr_id>
63 4358263
64
65 > <SMI>
66 Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2
67
68 $$$$
69 abc_eleven
70 OpenBabel03212013422D
71
72 32 35 0 0 1 0 0 0 0 0999 V2000
73 7.1381 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74 6.0456 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75 4.7409 -1.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
78 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
79 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
80 3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
81 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
82 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
83 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
84 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
85 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
86 -3.3560 -1.3452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
87 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
88 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
89 4.2542 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
90 3.6559 -5.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
91 5.7448 -4.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
92 6.7580 -5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
93 6.3978 -6.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
94 8.2231 -4.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
95 9.2380 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
96 10.7032 -5.6816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
97 11.0634 -4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
98 11.7181 -6.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
99 13.1833 -6.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
100 14.1993 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
101 15.6630 -7.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
102 16.1108 -5.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
103 15.0949 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
104 13.6312 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
105 1 2 1 0 0 0 0
106 2 3 1 0 0 0 0
107 2 19 2 0 0 0 0
108 3 4 1 0 0 0 0
109 4 5 1 0 0 0 0
110 4 17 2 0 0 0 0
111 5 6 2 0 0 0 0
112 6 7 1 0 0 0 0
113 6 16 1 0 0 0 0
114 7 8 2 0 0 0 0
115 7 9 1 0 0 0 0
116 9 10 1 0 0 0 0
117 10 11 1 0 0 0 0
118 10 16 2 0 0 0 0
119 11 12 2 0 0 0 0
120 12 13 1 0 0 0 0
121 13 14 1 0 0 0 0
122 13 15 2 0 0 0 0
123 15 16 1 0 0 0 0
124 17 18 1 0 0 0 0
125 17 19 1 0 0 0 0
126 19 20 1 0 0 0 0
127 20 21 2 0 0 0 0
128 20 22 1 0 0 0 0
129 22 23 1 0 0 0 0
130 23 24 1 0 0 0 0
131 24 25 1 6 0 0 0
132 24 26 1 0 0 0 0
133 26 27 1 0 0 0 0
134 27 28 1 0 0 0 0
135 27 32 1 0 0 0 0
136 28 29 1 0 0 0 0
137 29 30 1 0 0 0 0
138 30 31 1 0 0 0 0
139 31 32 1 0 0 0 0
140 M END
141 > <mr_id>
142 4362206
143
144 > <SMI>
145 Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4
146
147 $$$$