Mercurial > repos > bgruening > enumerate_charges

comparison test-data/CID_3037.sdf @ 0:0f3e5c69251e draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 20df7e562341cd30e89a14d6bde9054956fadc06"
author bgruening
date Tue, 10 Mar 2020 12:57:24 -0400
parents
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comparison
equal deleted inserted replaced
-1:000000000000 0:0f3e5c69251e
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
39 5 7 1 0 0 0 0
40 5 18 1 0 0 0 0
41 5 19 1 0 0 0 0
42 6 8 2 0 0 0 0
43 6 10 1 0 0 0 0
44 7 9 2 0 0 0 0
45 7 11 1 0 0 0 0
46 8 12 1 0 0 0 0
47 9 13 1 0 0 0 0
48 10 14 2 0 0 0 0
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
78 4
79 2
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
94 21 0.15
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
158 116883 192 18265608969609498196
159 12236239 1 18410856576819659107
160 12592029 89 18338223951597366363
161 13549 16 18410575084668353682
162 13693222 15 6555421915516066822
163 13764800 53 14189033175566991199
164 14115302 16 18186237320680093898
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
173 17834072 14 15936410035134206066
174 18186145 218 17132117918276567720
175 19422 9 18271525295227750719
176 20279233 1 15719389529571237654
177 20645476 183 18339080393619327415
178 23402539 116 18186809105365620101
179 23402655 69 18342736308283284156
180 23559900 14 17603590712323212176
181 25 1 17561083592297532664
182 26918003 58 6266902359448424189
183 296302 2 15213020427345972082
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