comparison test-data/CID_3037.sdf @ 0:fc8d71a0fb9b draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/strip-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
author bgruening
date Mon, 22 May 2017 03:01:21 -0400
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:fc8d71a0fb9b
1 3037
2 -OEChem-08231108593D
3
4 27 28 0 0 0 0 0 0 0999 V2000
5 -4.8550 1.3401 0.2120 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6 4.8529 -1.3406 0.2121 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7 -0.1809 -2.1668 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
8 0.1788 2.1664 -0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
9 -0.0011 -0.0002 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
10 -1.2222 -0.2738 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
11 1.2377 0.2772 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
12 -1.2586 -1.3462 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
13 1.2565 1.3457 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
14 -2.3343 0.5568 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
15 2.3322 -0.5574 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
16 -2.4069 -1.5879 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
17 2.4048 1.5875 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
18 -3.4827 0.3152 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
19 3.4807 -0.3156 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
20 -3.5190 -0.7571 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
21 3.5170 0.7568 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
22 -0.1548 0.8649 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
23 0.1601 -0.8435 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
24 -2.3089 1.3938 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
25 2.3053 -1.3909 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
26 -2.4415 -2.4213 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
27 2.4469 2.4191 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
28 -4.4070 -0.9574 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
29 4.4050 0.9570 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
30 0.2961 -2.2262 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
31 0.3872 2.8487 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
32 1 14 1 0 0 0 0
33 2 15 1 0 0 0 0
34 3 8 1 0 0 0 0
35 3 26 1 0 0 0 0
36 4 9 1 0 0 0 0
37 4 27 1 0 0 0 0
38 5 6 1 0 0 0 0
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40 5 18 1 0 0 0 0
41 5 19 1 0 0 0 0
42 6 8 2 0 0 0 0
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49 10 20 1 0 0 0 0
50 11 15 2 0 0 0 0
51 11 21 1 0 0 0 0
52 12 16 2 0 0 0 0
53 12 22 1 0 0 0 0
54 13 17 2 0 0 0 0
55 13 23 1 0 0 0 0
56 14 16 1 0 0 0 0
57 15 17 1 0 0 0 0
58 16 24 1 0 0 0 0
59 17 25 1 0 0 0 0
60 M END
61 > <PUBCHEM_COMPOUND_CID>
62 3037
63
64 > <PUBCHEM_CONFORMER_RMSD>
65 0.6
66
67 > <PUBCHEM_CONFORMER_DIVERSEORDER>
68 8
69 10
70 12
71 1
72 7
73 5
74 11
75 3
76 6
77 9
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80
81 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
82 25
83 1 -0.18
84 10 -0.15
85 11 -0.15
86 12 -0.15
87 13 -0.15
88 14 0.18
89 15 0.18
90 16 -0.15
91 17 -0.15
92 2 -0.18
93 20 0.15
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95 22 0.15
96 23 0.15
97 24 0.15
98 25 0.15
99 26 0.45
100 27 0.45
101 3 -0.53
102 4 -0.53
103 5 0.29
104 6 -0.14
105 7 -0.14
106 8 0.08
107 9 0.08
108
109 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
110 2
111
112 > <PUBCHEM_PHARMACOPHORE_FEATURES>
113 4
114 1 3 donor
115 1 4 donor
116 6 6 8 10 12 14 16 rings
117 6 7 9 11 13 15 17 rings
118
119 > <PUBCHEM_HEAVY_ATOM_COUNT>
120 17
121
122 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
123 0
124
125 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
126 0
127
128 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
129 0
130
131 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
132 0
133
134 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
135 0
136
137 > <PUBCHEM_COMPONENT_COUNT>
138 1
139
140 > <PUBCHEM_CACTVS_TAUTO_COUNT>
141 5
142
143 > <PUBCHEM_CONFORMER_ID>
144 00000BDD00000008
145
146 > <PUBCHEM_MMFF94_ENERGY>
147 44.6858
148
149 > <PUBCHEM_FEATURE_SELFOVERLAP>
150 20.297
151
152 > <PUBCHEM_SHAPE_FINGERPRINT>
153 10062212 137 18261117369936506423
154 104564 63 17986963035811110412
155 11458722 120 18339359768245870841
156 11471102 22 5472872458301843344
157 11578080 2 18190204380446433792
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159 12236239 1 18410856576819659107
160 12592029 89 18338223951597366363
161 13549 16 18410575084668353682
162 13693222 15 6555421915516066822
163 13764800 53 14189033175566991199
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165 14341114 328 10087642619424135543
166 14787075 74 9511159855286719151
167 14993402 34 18410855451538227223
168 15099037 51 18340768233908588503
169 15207287 21 15719111361650760302
170 15375358 24 15647053767618106914
171 15775835 57 18272650117329930317
172 16945 1 17906452130063974618
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175 19422 9 18271525295227750719
176 20279233 1 15719389529571237654
177 20645476 183 18339080393619327415
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184 3082319 5 18338798905472319583
185 34934 24 18341891845236497020
186 633830 44 17703790310130762689
187 74978 22 18266740181857992718
188 7832392 63 18340206284835898173
189 81228 2 15720767252053392762
190 9981440 41 17403743242177431832
191
192 > <PUBCHEM_SHAPE_MULTIPOLES>
193 341.85
194 8.38
195 1.9
196 1.1
197 0.02
198 0
199 -1.15
200 1.94
201 -0.01
202 0
203 -0.39
204 -4.15
205 0.01
206 0
207
208 > <PUBCHEM_SHAPE_SELFOVERLAP>
209 722.787
210
211 > <PUBCHEM_SHAPE_VOLUME>
212 193
213
214 > <PUBCHEM_COORDINATE_TYPE>
215 2
216 5
217 255
218
219 $$$$
220