Mercurial > repos > bgruening > split_file_to_collection

comparison test-data/mol_0.sdf @ 4:b2ad7eb9bab7 draft default tip

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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 07:34:19 -0400
parents 0cf37301f754
children
comparison
equal deleted inserted replaced
3:128fb354ed42 4:b2ad7eb9bab7
161 2 161 2
162 5 162 5
163 10 163 10
164 164
165 $$$$ 165 $$$$
166 2244
167 OpenBabel09021316243D
168
169 21 21 0 0 0 0 0 0 0 0999 V2000
170 1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
171 -0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
172 0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
173 1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
174 -0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
175 -0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
176 -0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
177 -2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
178 -2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
179 -2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
180 -0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
181 2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
182 3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
183 -0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
184 -2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
185 -2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
186 -3.8374 0.8238 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
187 3.7290 1.4184 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
188 4.2045 0.6969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
189 3.7105 -0.3659 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
190 -0.2555 -3.5916 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
191 1 5 1 0 0 0 0
192 1 12 1 0 0 0 0
193 2 11 1 0 0 0 0
194 2 21 1 0 0 0 0
195 3 11 2 0 0 0 0
196 4 12 2 0 0 0 0
197 5 6 1 0 0 0 0
198 5 7 2 0 0 0 0
199 6 8 2 0 0 0 0
200 6 11 1 0 0 0 0
201 7 9 1 0 0 0 0
202 7 14 1 0 0 0 0
203 8 10 1 0 0 0 0
204 8 15 1 0 0 0 0
205 9 10 2 0 0 0 0
206 9 16 1 0 0 0 0
207 10 17 1 0 0 0 0
208 12 13 1 0 0 0 0
209 13 18 1 0 0 0 0
210 13 19 1 0 0 0 0
211 13 20 1 0 0 0 0
212 M END
213 > <PUBCHEM_COMPOUND_CID>
214 2244
215
216 > <PUBCHEM_CONFORMER_RMSD>
217 0.6
218
219 > <PUBCHEM_CONFORMER_DIVERSEORDER>
220 1
221 11
222 10
223 3
224 15
225 17
226 13
227 5
228 16
229 7
230 14
231 9
232 8
233 4
234 18
235 6
236 12
237 2
238
239 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
240 18
241 1 -0.23
242 10 -0.15
243 11 0.63
244 12 0.66
245 13 0.06
246 14 0.15
247 15 0.15
248 16 0.15
249 17 0.15
250 2 -0.65
251 21 0.5
252 3 -0.57
253 4 -0.57
254 5 0.08
255 6 0.09
256 7 -0.15
257 8 -0.15
258 9 -0.15
259
260 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
261 3
262
263 > <PUBCHEM_PHARMACOPHORE_FEATURES>
264 5
265 1 2 acceptor
266 1 3 acceptor
267 1 4 acceptor
268 3 2 3 11 anion
269 6 5 6 7 8 9 10 rings
270
271 > <PUBCHEM_HEAVY_ATOM_COUNT>
272 13
273
274 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
275 0
276
277 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
278 0
279
280 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
281 0
282
283 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
284 0
285
286 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
287 0
288
289 > <PUBCHEM_COMPONENT_COUNT>
290 1
291
292 > <PUBCHEM_CACTVS_TAUTO_COUNT>
293 1
294
295 > <PUBCHEM_CONFORMER_ID>
296 000008C400000001
297
298 > <PUBCHEM_COORDINATE_TYPE>
299 2
300 5
301 10
302
303 $$$$
304
305
306 21 21 0 0 0 0 0 0 0 0999 V2000
307 1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
308 -0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
309 0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
310 1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
311 -0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
312 -0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
313 -0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
314 -2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
315 -2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
316 -2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
317 -0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
318 2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
319 3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
320 -0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
321 -2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
322 -2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
323 -3.8374 0.8238 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
324 3.7290 1.4184 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
325 4.2045 0.6969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
326 3.7105 -0.3659 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
327 -0.2555 -3.5916 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
328 1 5 1 0 0 0 0
329 1 12 1 0 0 0 0
330 2 11 1 0 0 0 0
331 2 21 1 0 0 0 0
332 3 11 2 0 0 0 0
333 4 12 2 0 0 0 0
334 5 6 1 0 0 0 0
335 5 7 2 0 0 0 0
336 6 8 2 0 0 0 0
337 6 11 1 0 0 0 0
338 7 9 1 0 0 0 0
339 7 14 1 0 0 0 0
340 8 10 1 0 0 0 0
341 8 15 1 0 0 0 0
342 9 10 2 0 0 0 0
343 9 16 1 0 0 0 0
344 10 17 1 0 0 0 0
345 12 13 1 0 0 0 0
346 13 18 1 0 0 0 0
347 13 19 1 0 0 0 0
348 13 20 1 0 0 0 0
349 M END
350 $$$$