Mercurial > repos > bgruening > get_online_data

comparison test-data/ziptest.txt @ 0:deb08c131d50 draft default tip

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/data_source/get_online_data commit aed18d7d09e332efe57d00b33c2b8249abefaedb
author bgruening
date Wed, 22 May 2019 07:42:51 -0400
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comparison
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-1:000000000000 0:deb08c131d50
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
221 3033
222 -OEChem-08231107463D
223
224 30 31 0 0 0 0 0 0 0999 V2000
225 1.9541 1.1500 -2.5078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
226 1.1377 -1.6392 2.1136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
227 -3.2620 -2.9284 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
228 -2.7906 -1.9108 0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
229 0.2679 -0.2051 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0
230 -2.0640 0.5139 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
231 -0.7313 0.7178 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
232 -2.4761 -0.6830 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
233 1.6571 -0.2482 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
234 -3.0382 1.4350 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
235 -0.3728 1.8429 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
236 -2.6797 2.5600 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
237 -1.3470 2.7640 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
238 2.5353 0.3477 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
239 2.1740 -0.8865 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
240 -2.8480 -1.8749 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
241 3.9124 0.3058 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
242 3.5511 -0.9285 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
243 4.4203 -0.3324 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
244 -1.7086 -0.9792 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
245 -3.3614 -0.4266 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
246 -0.0861 -1.1146 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
247 -4.0812 1.2885 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
248 0.6569 2.0278 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
249 -3.4382 3.2769 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
250 -1.0683 3.6399 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
251 4.6037 0.7654 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
252 3.9635 -1.4215 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
253 5.4925 -0.3651 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
254 -3.5025 -3.7011 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
255 1 14 1 0 0 0 0
256 2 15 1 0 0 0 0
257 3 16 1 0 0 0 0
258 3 30 1 0 0 0 0
259 4 16 2 0 0 0 0
260 5 7 1 0 0 0 0
261 5 9 1 0 0 0 0
262 5 22 1 0 0 0 0
263 6 7 1 0 0 0 0
264 6 8 1 0 0 0 0
265 6 10 2 0 0 0 0
266 7 11 2 0 0 0 0
267 8 16 1 0 0 0 0
268 8 20 1 0 0 0 0
269 8 21 1 0 0 0 0
270 9 14 2 0 0 0 0
271 9 15 1 0 0 0 0
272 10 12 1 0 0 0 0
273 10 23 1 0 0 0 0
274 11 13 1 0 0 0 0
275 11 24 1 0 0 0 0
276 12 13 2 0 0 0 0
277 12 25 1 0 0 0 0
278 13 26 1 0 0 0 0
279 14 17 1 0 0 0 0
280 15 18 2 0 0 0 0
281 17 19 2 0 0 0 0
282 17 27 1 0 0 0 0
283 18 19 1 0 0 0 0
284 18 28 1 0 0 0 0
285 19 29 1 0 0 0 0
286 M END
287 > <PUBCHEM_COMPOUND_CID>
288 3033
289
290 > <PUBCHEM_CONFORMER_RMSD>
291 0.6
292
293 > <PUBCHEM_CONFORMER_DIVERSEORDER>
294 1
295 20
296 18
297 39
298 29
299 42
300 38
301 35
302 30
303 25
304 33
305 28
306 32
307 36
308 26
309 24
310 40
311 11
312 27
313 37
314 7
315 41
316 10
317 19
318 43
319 8
320 6
321 16
322 44
323 23
324 34
325 14
326 15
327 31
328 9
329 13
330 17
331 21
332 22
333 5
334 12
335 2
336 3
337 4
338
339 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
340 28
341 1 -0.18
342 10 -0.15
343 11 -0.15
344 12 -0.15
345 13 -0.15
346 14 0.18
347 15 0.18
348 16 0.66
349 17 -0.15
350 18 -0.15
351 19 -0.15
352 2 -0.18
353 22 0.4
354 23 0.15
355 24 0.15
356 25 0.15
357 26 0.15
358 27 0.15
359 28 0.15
360 29 0.15
361 3 -0.65
362 30 0.5
363 4 -0.57
364 5 -0.6
365 6 -0.14
366 7 0.1
367 8 0.2
368 9 0.1
369
370 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
371 4
372
373 > <PUBCHEM_PHARMACOPHORE_FEATURES>
374 7
375 1 3 acceptor
376 1 4 acceptor
377 1 5 cation
378 1 5 donor
379 3 3 4 16 anion
380 6 6 7 10 11 12 13 rings
381 6 9 14 15 17 18 19 rings
382
383 > <PUBCHEM_HEAVY_ATOM_COUNT>
384 19
385
386 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
387 0
388
389 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
390 0
391
392 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
393 0
394
395 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
396 0
397
398 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
399 0
400
401 > <PUBCHEM_COMPONENT_COUNT>
402 1
403
404 > <PUBCHEM_CACTVS_TAUTO_COUNT>
405 1
406
407 > <PUBCHEM_CONFORMER_ID>
408 00000BD900000001
409
410 > <PUBCHEM_MMFF94_ENERGY>
411 65.6362
412
413 > <PUBCHEM_FEATURE_SELFOVERLAP>
414 35.578
415
416 > <PUBCHEM_SHAPE_FINGERPRINT>
417 10366900 7 17386020514759110480
418 114674 6 16903282898360328323
419 11578080 2 17913245089295617604
420 11582403 64 14544541357940910356
421 11640471 11 18127963303313961600
422 12236239 1 18272088352834916308
423 12363563 72 18042978579496277287
424 12553582 1 18190740839094073615
425 12596599 1 18201439237582433270
426 12788726 201 18410285909464206003
427 13032168 30 18201440238019390274
428 13140716 1 18187086113919468457
429 13538477 17 18339642338307470464
430 13583140 156 17241914119188522922
431 13764800 53 17895191172601517065
432 13965767 371 17259888045752176376
433 14115302 16 18342181093776810149
434 14787075 74 17907866106787333628
435 15279307 12 18198622322777022915
436 15375462 189 18270674264943931347
437 15669948 3 18336550511731321249
438 16752209 62 18336841852664817743
439 16945 1 18188484791351783177
440 19433438 48 18059583550169763352
441 200 152 18130792217719576158
442 20645476 183 18270115859187436189
443 20905425 154 17970632883131290416
444 21452121 199 18046637711133085653
445 21639500 275 16988270998321974524
446 22112679 90 18342446063036096292
447 23419403 2 17835564502519425292
448 23493267 7 18115023138028600728
449 23526113 38 16660924516543134566
450 23557571 272 17821721762863303772
451 23559900 14 17896315990920094510
452 23598288 3 18411412925846384519
453 23598291 2 18059009613384180254
454 238 59 16343141308025475526
455 4340502 62 17273677940604857177
456 6049 1 17240202131864233360
457 6992083 37 18058168521433072460
458 7615 1 18201433675414973908
459 77492 1 18272651289913926852
460 81228 2 17968373550240022809
461 9709674 26 17896035610527288590
462
463 > <PUBCHEM_SHAPE_MULTIPOLES>
464 378.03
465 7.01
466 2.75
467 1.77
468 0.78
469 1.58
470 0.3
471 0.41
472 1.94
473 -1.08
474 1.9
475 -8.69
476 11.04
477 2.58
478
479 > <PUBCHEM_SHAPE_SELFOVERLAP>
480 790.335
481
482 > <PUBCHEM_SHAPE_VOLUME>
483 214.7
484
485 > <PUBCHEM_COORDINATE_TYPE>
486 2
487 5
488 255
489
490 $$$$
491
492 2244
493 -OEChem-05151212332D
494
495 21 21 0 0 0 0 0 0 0999 V2000
496 3.7320 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
497 6.3301 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
498 4.5981 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
499 2.8660 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
500 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
501 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
502 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
503 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
504 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
505 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
506 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
507 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
508 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
509 4.0611 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
510 6.8671 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
511 5.4641 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
512 6.8671 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
513 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
514 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
515 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
516 6.3301 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
517 1 5 1 0 0 0 0
518 1 12 1 0 0 0 0
519 2 11 1 0 0 0 0
520 2 21 1 0 0 0 0
521 3 11 2 0 0 0 0
522 4 12 2 0 0 0 0
523 5 6 1 0 0 0 0
524 5 7 2 0 0 0 0
525 6 8 2 0 0 0 0
526 6 11 1 0 0 0 0
527 7 9 1 0 0 0 0
528 7 14 1 0 0 0 0
529 8 10 1 0 0 0 0
530 8 15 1 0 0 0 0
531 9 10 2 0 0 0 0
532 9 16 1 0 0 0 0
533 10 17 1 0 0 0 0
534 12 13 1 0 0 0 0
535 13 18 1 0 0 0 0
536 13 19 1 0 0 0 0
537 13 20 1 0 0 0 0
538 M END
539 > <PUBCHEM_COMPOUND_CID>
540 2244
541
542 > <PUBCHEM_COMPOUND_CANONICALIZED>
543 1
544
545 > <PUBCHEM_CACTVS_COMPLEXITY>
546 212
547
548 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
549 4
550
551 > <PUBCHEM_CACTVS_HBOND_DONOR>
552 1
553
554 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
555 3
556
557 > <PUBCHEM_CACTVS_SUBSKEYS>
558 AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
559
560 > <PUBCHEM_IUPAC_OPENEYE_NAME>
561 2-acetoxybenzoic acid
562
563 > <PUBCHEM_IUPAC_CAS_NAME>
564 2-acetyloxybenzoic acid
565
566 > <PUBCHEM_IUPAC_NAME>
567 2-acetyloxybenzoic acid
568
569 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
570 2-acetyloxybenzoic acid
571
572 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
573 2-acetoxybenzoic acid
574
575 > <PUBCHEM_IUPAC_INCHI>
576 InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
577
578 > <PUBCHEM_IUPAC_INCHIKEY>
579 BSYNRYMUTXBXSQ-UHFFFAOYSA-N
580
581 > <PUBCHEM_XLOGP3>
582 1.2
583
584 > <PUBCHEM_EXACT_MASS>
585 180.042259
586
587 > <PUBCHEM_MOLECULAR_FORMULA>
588 C9H8O4
589
590 > <PUBCHEM_MOLECULAR_WEIGHT>
591 180.15742
592
593 > <PUBCHEM_OPENEYE_CAN_SMILES>
594 CC(=O)OC1=CC=CC=C1C(=O)O
595
596 > <PUBCHEM_OPENEYE_ISO_SMILES>
597 CC(=O)OC1=CC=CC=C1C(=O)O
598
599 > <PUBCHEM_CACTVS_TPSA>
600 63.6
601
602 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
603 180.042259
604
605 > <PUBCHEM_TOTAL_CHARGE>
606 0
607
608 > <PUBCHEM_HEAVY_ATOM_COUNT>
609 13
610
611 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
612 0
613
614 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
615 0
616
617 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
618 0
619
620 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
621 0
622
623 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
624 0
625
626 > <PUBCHEM_COMPONENT_COUNT>
627 1
628
629 > <PUBCHEM_CACTVS_TAUTO_COUNT>
630 1
631
632 > <PUBCHEM_COORDINATE_TYPE>
633 1
634 5
635 255
636
637 > <PUBCHEM_BONDANNOTATIONS>
638 5 6 8
639 5 7 8
640 6 8 8
641 7 9 8
642 8 10 8
643 9 10 8
644
645 $$$$
646