Mercurial > repos > bgruening > split_file_to_collection

comparison test-data/mol_1.sdf @ 4:0850f2dfba13 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 872590086696cfbc248519507ecb9063926297ad"
author bgruening
date Wed, 09 Oct 2019 07:34:49 -0400
parents d150ac3d853d
children
comparison
equal deleted inserted replaced
3:2ddc36385d7a 4:0850f2dfba13
1 2244
2 OpenBabel09021316243D
3
4 21 21 0 0 0 0 0 0 0 0999 V2000
5 1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
6 -0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
7 0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
8 1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
9 -0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
10 -0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
11 -0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
12 -2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
13 -2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
14 -2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
15 -0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
16 2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
17 3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
18 -0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
19 -2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
20 -2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
21 -3.8374 0.8238 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
22 3.7290 1.4184 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
23 4.2045 0.6969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
24 3.7105 -0.3659 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
25 -0.2555 -3.5916 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
26 1 5 1 0 0 0 0
27 1 12 1 0 0 0 0
28 2 11 1 0 0 0 0
29 2 21 1 0 0 0 0
30 3 11 2 0 0 0 0
31 4 12 2 0 0 0 0
32 5 6 1 0 0 0 0
33 5 7 2 0 0 0 0
34 6 8 2 0 0 0 0
35 6 11 1 0 0 0 0
36 7 9 1 0 0 0 0
37 7 14 1 0 0 0 0
38 8 10 1 0 0 0 0
39 8 15 1 0 0 0 0
40 9 10 2 0 0 0 0
41 9 16 1 0 0 0 0
42 10 17 1 0 0 0 0
43 12 13 1 0 0 0 0
44 13 18 1 0 0 0 0
45 13 19 1 0 0 0 0
46 13 20 1 0 0 0 0
47 M END
48 > <PUBCHEM_COMPOUND_CID>
49 2244
50
51 > <PUBCHEM_CONFORMER_RMSD>
52 0.6
53
54 > <PUBCHEM_CONFORMER_DIVERSEORDER>
55 1
56 11
57 10
58 3
59 15
60 17
61 13
62 5
63 16
64 7
65 14
66 9
67 8
68 4
69 18
70 6
71 12
72 2
73
74 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
75 18
76 1 -0.23
77 10 -0.15
78 11 0.63
79 12 0.66
80 13 0.06
81 14 0.15
82 15 0.15
83 16 0.15
84 17 0.15
85 2 -0.65
86 21 0.5
87 3 -0.57
88 4 -0.57
89 5 0.08
90 6 0.09
91 7 -0.15
92 8 -0.15
93 9 -0.15
94
95 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
96 3
97
98 > <PUBCHEM_PHARMACOPHORE_FEATURES>
99 5
100 1 2 acceptor
101 1 3 acceptor
102 1 4 acceptor
103 3 2 3 11 anion
104 6 5 6 7 8 9 10 rings
105
106 > <PUBCHEM_HEAVY_ATOM_COUNT>
107 13
108
109 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
110 0
111
112 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
113 0
114
115 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
116 0
117
118 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
119 0
120
121 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
122 0
123
124 > <PUBCHEM_COMPONENT_COUNT>
125 1
126
127 > <PUBCHEM_CACTVS_TAUTO_COUNT>
128 1
129
130 > <PUBCHEM_CONFORMER_ID>
131 000008C400000001
132
133 > <PUBCHEM_COORDINATE_TYPE>
134 2
135 5
136 10
137
138 $$$$