Mercurial > repos > bgruening > shape_it

comparison test-data/shapeit_on_CID3033_and_CID3037.sdf @ 0:31f5b5421a02 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
author bgruening
date Mon, 22 May 2017 03:02:57 -0400
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:31f5b5421a02
1 3037
2 OpenBabel05221701103D
3
4 27 28 0 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 3033
221 OpenBabel05221701103D
222
223 30 31 0 0 0 0 0 0 0 0999 V2000
224 1.9541 1.1500 -2.5078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
225 1.1377 -1.6392 2.1136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
226 -3.2620 -2.9284 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
227 -2.7906 -1.9108 0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
228 0.2679 -0.2051 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0
229 -2.0640 0.5139 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
230 -0.7313 0.7178 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
231 -2.4761 -0.6830 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
232 1.6571 -0.2482 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
233 -3.0382 1.4350 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
234 -0.3728 1.8429 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
235 -2.6797 2.5600 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
236 -1.3470 2.7640 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
237 2.5353 0.3477 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
238 2.1740 -0.8865 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
239 -2.8480 -1.8749 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
240 3.9124 0.3058 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
241 3.5511 -0.9285 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
242 4.4203 -0.3324 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
243 -1.7086 -0.9792 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
244 -3.3614 -0.4266 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
245 -0.0861 -1.1146 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
246 -4.0812 1.2885 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
247 0.6569 2.0278 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
248 -3.4382 3.2769 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
249 -1.0683 3.6399 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
250 4.6037 0.7654 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
251 3.9635 -1.4215 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
252 5.4925 -0.3651 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
253 -3.5025 -3.7011 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
254 1 14 1 0 0 0 0
255 2 15 1 0 0 0 0
256 3 16 1 0 0 0 0
257 3 30 1 0 0 0 0
258 4 16 2 0 0 0 0
259 5 7 1 0 0 0 0
260 5 9 1 0 0 0 0
261 5 22 1 0 0 0 0
262 6 7 1 0 0 0 0
263 6 8 1 0 0 0 0
264 6 10 2 0 0 0 0
265 7 11 2 0 0 0 0
266 8 16 1 0 0 0 0
267 8 20 1 0 0 0 0
268 8 21 1 0 0 0 0
269 9 14 2 0 0 0 0
270 9 15 1 0 0 0 0
271 10 12 1 0 0 0 0
272 10 23 1 0 0 0 0
273 11 13 1 0 0 0 0
274 11 24 1 0 0 0 0
275 12 13 2 0 0 0 0
276 12 25 1 0 0 0 0
277 13 26 1 0 0 0 0
278 14 17 1 0 0 0 0
279 15 18 2 0 0 0 0
280 17 19 2 0 0 0 0
281 17 27 1 0 0 0 0
282 18 19 1 0 0 0 0
283 18 28 1 0 0 0 0
284 19 29 1 0 0 0 0
285 M END
286 > <PUBCHEM_COMPOUND_CID>
287 3033
288
289 > <PUBCHEM_CONFORMER_RMSD>
290 0.6
291
292 > <PUBCHEM_CONFORMER_DIVERSEORDER>
293 1
294 20
295 18
296 39
297 29
298 42
299 38
300 35
301 30
302 25
303 33
304 28
305 32
306 36
307 26
308 24
309 40
310 11
311 27
312 37
313 7
314 41
315 10
316 19
317 43
318 8
319 6
320 16
321 44
322 23
323 34
324 14
325 15
326 31
327 9
328 13
329 17
330 21
331 22
332 5
333 12
334 2
335 3
336 4
337
338 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
339 28
340 1 -0.18
341 10 -0.15
342 11 -0.15
343 12 -0.15
344 13 -0.15
345 14 0.18
346 15 0.18
347 16 0.66
348 17 -0.15
349 18 -0.15
350 19 -0.15
351 2 -0.18
352 22 0.4
353 23 0.15
354 24 0.15
355 25 0.15
356 26 0.15
357 27 0.15
358 28 0.15
359 29 0.15
360 3 -0.65
361 30 0.5
362 4 -0.57
363 5 -0.6
364 6 -0.14
365 7 0.1
366 8 0.2
367 9 0.1
368
369 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
370 4
371
372 > <PUBCHEM_PHARMACOPHORE_FEATURES>
373 7
374 1 3 acceptor
375 1 4 acceptor
376 1 5 cation
377 1 5 donor
378 3 3 4 16 anion
379 6 6 7 10 11 12 13 rings
380 6 9 14 15 17 18 19 rings
381
382 > <PUBCHEM_HEAVY_ATOM_COUNT>
383 19
384
385 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
386 0
387
388 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
389 0
390
391 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
392 0
393
394 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
395 0
396
397 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
398 0
399
400 > <PUBCHEM_COMPONENT_COUNT>
401 1
402
403 > <PUBCHEM_CACTVS_TAUTO_COUNT>
404 1
405
406 > <PUBCHEM_CONFORMER_ID>
407 00000BD900000001
408
409 > <PUBCHEM_MMFF94_ENERGY>
410 65.6362
411
412 > <PUBCHEM_FEATURE_SELFOVERLAP>
413 35.578
414
415 > <PUBCHEM_SHAPE_FINGERPRINT>
416 10366900 7 17386020514759110480
417 114674 6 16903282898360328323
418 11578080 2 17913245089295617604
419 11582403 64 14544541357940910356
420 11640471 11 18127963303313961600
421 12236239 1 18272088352834916308
422 12363563 72 18042978579496277287
423 12553582 1 18190740839094073615
424 12596599 1 18201439237582433270
425 12788726 201 18410285909464206003
426 13032168 30 18201440238019390274
427 13140716 1 18187086113919468457
428 13538477 17 18339642338307470464
429 13583140 156 17241914119188522922
430 13764800 53 17895191172601517065
431 13965767 371 17259888045752176376
432 14115302 16 18342181093776810149
433 14787075 74 17907866106787333628
434 15279307 12 18198622322777022915
435 15375462 189 18270674264943931347
436 15669948 3 18336550511731321249
437 16752209 62 18336841852664817743
438 16945 1 18188484791351783177
439 19433438 48 18059583550169763352
440 200 152 18130792217719576158
441 20645476 183 18270115859187436189
442 20905425 154 17970632883131290416
443 21452121 199 18046637711133085653
444 21639500 275 16988270998321974524
445 22112679 90 18342446063036096292
446 23419403 2 17835564502519425292
447 23493267 7 18115023138028600728
448 23526113 38 16660924516543134566
449 23557571 272 17821721762863303772
450 23559900 14 17896315990920094510
451 23598288 3 18411412925846384519
452 23598291 2 18059009613384180254
453 238 59 16343141308025475526
454 4340502 62 17273677940604857177
455 6049 1 17240202131864233360
456 6992083 37 18058168521433072460
457 7615 1 18201433675414973908
458 77492 1 18272651289913926852
459 81228 2 17968373550240022809
460 9709674 26 17896035610527288590
461
462 > <PUBCHEM_SHAPE_MULTIPOLES>
463 378.03
464 7.01
465 2.75
466 1.77
467 0.78
468 1.58
469 0.3
470 0.41
471 1.94
472 -1.08
473 1.9
474 -8.69
475 11.04
476 2.58
477
478 > <PUBCHEM_SHAPE_SELFOVERLAP>
479 790.335
480
481 > <PUBCHEM_SHAPE_VOLUME>
482 214.7
483
484 > <PUBCHEM_COORDINATE_TYPE>
485 2
486 5
487 255
488
489 > <Shape-it::Tanimoto>
490 0.464276
491
492 > <Shape-it::Tversky_Ref>
493 0.664743
494
495 > <Shape-it::Tversky_Db>
496 0.606226
497
498 $$$$