Mercurial > repos > bgruening > silicos_it

comparison shape-it/test_data/shapeit_on_CID30333_and_CID3037.sdf @ 0:bb92d30b4f52 draft

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author bgruening
date Thu, 15 Aug 2013 03:34:00 -0400
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-1:000000000000 0:bb92d30b4f52
1 3033
2 OpenBabel06221213273D
3
4 30 31 0 0 0 0 0 0 0 0999 V2000
5 1.9541 1.1500 -2.5078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6 1.1377 -1.6392 2.1136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7 -3.2620 -2.9284 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
8 -2.7906 -1.9108 0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
9 0.2679 -0.2051 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0
10 -2.0640 0.5139 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
11 -0.7313 0.7178 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
12 -2.4761 -0.6830 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
13 1.6571 -0.2482 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
14 -3.0382 1.4350 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
15 -0.3728 1.8429 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
16 -2.6797 2.5600 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
17 -1.3470 2.7640 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
18 2.5353 0.3477 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
19 2.1740 -0.8865 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
20 -2.8480 -1.8749 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
21 3.9124 0.3058 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
22 3.5511 -0.9285 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
23 4.4203 -0.3324 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
24 -1.7086 -0.9792 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
25 -3.3614 -0.4266 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
26 -0.0861 -1.1146 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
27 -4.0812 1.2885 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
28 0.6569 2.0278 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
29 -3.4382 3.2769 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
30 -1.0683 3.6399 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
31 4.6037 0.7654 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
32 3.9635 -1.4215 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
33 5.4925 -0.3651 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
34 -3.5025 -3.7011 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
35 1 14 1 0 0 0 0
36 2 15 1 0 0 0 0
37 3 16 1 0 0 0 0
38 3 30 1 0 0 0 0
39 4 16 2 0 0 0 0
40 5 7 1 0 0 0 0
41 5 9 1 0 0 0 0
42 5 22 1 0 0 0 0
43 6 7 1 0 0 0 0
44 6 8 1 0 0 0 0
45 6 10 2 0 0 0 0
46 7 11 2 0 0 0 0
47 8 16 1 0 0 0 0
48 8 20 1 0 0 0 0
49 8 21 1 0 0 0 0
50 9 14 2 0 0 0 0
51 9 15 1 0 0 0 0
52 10 12 1 0 0 0 0
53 10 23 1 0 0 0 0
54 11 13 1 0 0 0 0
55 11 24 1 0 0 0 0
56 12 13 2 0 0 0 0
57 12 25 1 0 0 0 0
58 13 26 1 0 0 0 0
59 14 17 1 0 0 0 0
60 15 18 2 0 0 0 0
61 17 19 2 0 0 0 0
62 17 27 1 0 0 0 0
63 18 19 1 0 0 0 0
64 18 28 1 0 0 0 0
65 19 29 1 0 0 0 0
66 M END
67 > <PUBCHEM_COMPOUND_CID>
68 3033
69
70 > <PUBCHEM_CONFORMER_RMSD>
71 0.6
72
73 > <PUBCHEM_CONFORMER_DIVERSEORDER>
74 1
75 20
76 18
77 39
78 29
79 42
80 38
81 35
82 30
83 25
84 33
85 28
86 32
87 36
88 26
89 24
90 40
91 11
92 27
93 37
94 7
95 41
96 10
97 19
98 43
99 8
100 6
101 16
102 44
103 23
104 34
105 14
106 15
107 31
108 9
109 13
110 17
111 21
112 22
113 5
114 12
115 2
116 3
117 4
118
119 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
120 28
121 1 -0.18
122 10 -0.15
123 11 -0.15
124 12 -0.15
125 13 -0.15
126 14 0.18
127 15 0.18
128 16 0.66
129 17 -0.15
130 18 -0.15
131 19 -0.15
132 2 -0.18
133 22 0.4
134 23 0.15
135 24 0.15
136 25 0.15
137 26 0.15
138 27 0.15
139 28 0.15
140 29 0.15
141 3 -0.65
142 30 0.5
143 4 -0.57
144 5 -0.6
145 6 -0.14
146 7 0.1
147 8 0.2
148 9 0.1
149
150 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
151 4
152
153 > <PUBCHEM_PHARMACOPHORE_FEATURES>
154 7
155 1 3 acceptor
156 1 4 acceptor
157 1 5 cation
158 1 5 donor
159 3 3 4 16 anion
160 6 6 7 10 11 12 13 rings
161 6 9 14 15 17 18 19 rings
162
163 > <PUBCHEM_HEAVY_ATOM_COUNT>
164 19
165
166 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
167 0
168
169 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
170 0
171
172 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
173 0
174
175 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
176 0
177
178 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
179 0
180
181 > <PUBCHEM_COMPONENT_COUNT>
182 1
183
184 > <PUBCHEM_CACTVS_TAUTO_COUNT>
185 1
186
187 > <PUBCHEM_CONFORMER_ID>
188 00000BD900000001
189
190 > <PUBCHEM_MMFF94_ENERGY>
191 65.6362
192
193 > <PUBCHEM_FEATURE_SELFOVERLAP>
194 35.578
195
196 > <PUBCHEM_SHAPE_FINGERPRINT>
197 10366900 7 17386020514759110480
198 114674 6 16903282898360328323
199 11578080 2 17913245089295617604
200 11582403 64 14544541357940910356
201 11640471 11 18127963303313961600
202 12236239 1 18272088352834916308
203 12363563 72 18042978579496277287
204 12553582 1 18190740839094073615
205 12596599 1 18201439237582433270
206 12788726 201 18410285909464206003
207 13032168 30 18201440238019390274
208 13140716 1 18187086113919468457
209 13538477 17 18339642338307470464
210 13583140 156 17241914119188522922
211 13764800 53 17895191172601517065
212 13965767 371 17259888045752176376
213 14115302 16 18342181093776810149
214 14787075 74 17907866106787333628
215 15279307 12 18198622322777022915
216 15375462 189 18270674264943931347
217 15669948 3 18336550511731321249
218 16752209 62 18336841852664817743
219 16945 1 18188484791351783177
220 19433438 48 18059583550169763352
221 200 152 18130792217719576158
222 20645476 183 18270115859187436189
223 20905425 154 17970632883131290416
224 21452121 199 18046637711133085653
225 21639500 275 16988270998321974524
226 22112679 90 18342446063036096292
227 23419403 2 17835564502519425292
228 23493267 7 18115023138028600728
229 23526113 38 16660924516543134566
230 23557571 272 17821721762863303772
231 23559900 14 17896315990920094510
232 23598288 3 18411412925846384519
233 23598291 2 18059009613384180254
234 238 59 16343141308025475526
235 4340502 62 17273677940604857177
236 6049 1 17240202131864233360
237 6992083 37 18058168521433072460
238 7615 1 18201433675414973908
239 77492 1 18272651289913926852
240 81228 2 17968373550240022809
241 9709674 26 17896035610527288590
242
243 > <PUBCHEM_SHAPE_MULTIPOLES>
244 378.03
245 7.01
246 2.75
247 1.77
248 0.78
249 1.58
250 0.3
251 0.41
252 1.94
253 -1.08
254 1.9
255 -8.69
256 11.04
257 2.58
258
259 > <PUBCHEM_SHAPE_SELFOVERLAP>
260 790.335
261
262 > <PUBCHEM_SHAPE_VOLUME>
263 214.7
264
265 > <PUBCHEM_COORDINATE_TYPE>
266 2
267 5
268 255
269
270 $$$$
271 3037
272 OpenBabel06221213273D
273
274 27 28 0 0 0 0 0 0 0 0999 V2000
275 -4.6270 1.4735 -0.9536 Cl 0 0 0 0 0 0 0 0 0 0 0 0
276 4.8388 -1.1619 1.2563 Cl 0 0 0 0 0 0 0 0 0 0 0 0
277 -0.2498 -1.8412 1.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
278 0.4506 1.3706 -1.7145 O 0 0 0 0 0 0 0 0 0 0 0 0
279 0.1177 0.9916 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
280 -1.1288 0.3277 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
281 1.3667 0.5707 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
282 -1.2580 -1.0607 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
283 1.4615 0.7850 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
284 -2.1705 1.1115 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
285 2.3933 -0.0252 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
286 -2.4288 -1.6652 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
287 2.6182 0.3915 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
288 -3.3414 0.5070 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
289 3.5502 -0.4186 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
290 -3.4706 -0.8814 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
291 3.6626 -0.2104 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
292 0.0389 2.0843 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
293 0.2183 0.8049 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
294 -2.0727 2.1943 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
295 2.3073 -0.1842 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
296 -2.5356 -2.7462 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
297 2.7192 0.5473 -2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
298 -4.3771 -1.3662 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
299 4.5580 -0.5122 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
300 0.2289 -1.3586 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
301 0.7059 1.4288 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
302 1 14 1 0 0 0 0
303 2 15 1 0 0 0 0
304 3 8 1 0 0 0 0
305 3 26 1 0 0 0 0
306 4 9 1 0 0 0 0
307 4 27 1 0 0 0 0
308 5 6 1 0 0 0 0
309 5 7 1 0 0 0 0
310 5 18 1 0 0 0 0
311 5 19 1 0 0 0 0
312 6 8 2 0 0 0 0
313 6 10 1 0 0 0 0
314 7 9 2 0 0 0 0
315 7 11 1 0 0 0 0
316 8 12 1 0 0 0 0
317 9 13 1 0 0 0 0
318 10 14 2 0 0 0 0
319 10 20 1 0 0 0 0
320 11 15 2 0 0 0 0
321 11 21 1 0 0 0 0
322 12 16 2 0 0 0 0
323 12 22 1 0 0 0 0
324 13 17 2 0 0 0 0
325 13 23 1 0 0 0 0
326 14 16 1 0 0 0 0
327 15 17 1 0 0 0 0
328 16 24 1 0 0 0 0
329 17 25 1 0 0 0 0
330 M END
331 > <PUBCHEM_COMPOUND_CID>
332 3037
333
334 > <PUBCHEM_CONFORMER_RMSD>
335 0.6
336
337 > <PUBCHEM_CONFORMER_DIVERSEORDER>
338 8
339 10
340 12
341 1
342 7
343 5
344 11
345 3
346 6
347 9
348 4
349 2
350
351 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
352 25
353 1 -0.18
354 10 -0.15
355 11 -0.15
356 12 -0.15
357 13 -0.15
358 14 0.18
359 15 0.18
360 16 -0.15
361 17 -0.15
362 2 -0.18
363 20 0.15
364 21 0.15
365 22 0.15
366 23 0.15
367 24 0.15
368 25 0.15
369 26 0.45
370 27 0.45
371 3 -0.53
372 4 -0.53
373 5 0.29
374 6 -0.14
375 7 -0.14
376 8 0.08
377 9 0.08
378
379 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
380 2
381
382 > <PUBCHEM_PHARMACOPHORE_FEATURES>
383 4
384 1 3 donor
385 1 4 donor
386 6 6 8 10 12 14 16 rings
387 6 7 9 11 13 15 17 rings
388
389 > <PUBCHEM_HEAVY_ATOM_COUNT>
390 17
391
392 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
393 0
394
395 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
396 0
397
398 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
399 0
400
401 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
402 0
403
404 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
405 0
406
407 > <PUBCHEM_COMPONENT_COUNT>
408 1
409
410 > <PUBCHEM_CACTVS_TAUTO_COUNT>
411 5
412
413 > <PUBCHEM_CONFORMER_ID>
414 00000BDD00000008
415
416 > <PUBCHEM_MMFF94_ENERGY>
417 44.6858
418
419 > <PUBCHEM_FEATURE_SELFOVERLAP>
420 20.297
421
422 > <PUBCHEM_SHAPE_FINGERPRINT>
423 10062212 137 18261117369936506423
424 104564 63 17986963035811110412
425 11458722 120 18339359768245870841
426 11471102 22 5472872458301843344
427 11578080 2 18190204380446433792
428 116883 192 18265608969609498196
429 12236239 1 18410856576819659107
430 12592029 89 18338223951597366363
431 13549 16 18410575084668353682
432 13693222 15 6555421915516066822
433 13764800 53 14189033175566991199
434 14115302 16 18186237320680093898
435 14341114 328 10087642619424135543
436 14787075 74 9511159855286719151
437 14993402 34 18410855451538227223
438 15099037 51 18340768233908588503
439 15207287 21 15719111361650760302
440 15375358 24 15647053767618106914
441 15775835 57 18272650117329930317
442 16945 1 17906452130063974618
443 17834072 14 15936410035134206066
444 18186145 218 17132117918276567720
445 19422 9 18271525295227750719
446 20279233 1 15719389529571237654
447 20645476 183 18339080393619327415
448 23402539 116 18186809105365620101
449 23402655 69 18342736308283284156
450 23559900 14 17603590712323212176
451 25 1 17561083592297532664
452 26918003 58 6266902359448424189
453 296302 2 15213020427345972082
454 3082319 5 18338798905472319583
455 34934 24 18341891845236497020
456 633830 44 17703790310130762689
457 74978 22 18266740181857992718
458 7832392 63 18340206284835898173
459 81228 2 15720767252053392762
460 9981440 41 17403743242177431832
461
462 > <PUBCHEM_SHAPE_MULTIPOLES>
463 341.85
464 8.38
465 1.9
466 1.1
467 0.02
468 0
469 -1.15
470 1.94
471 -0.01
472 0
473 -0.39
474 -4.15
475 0.01
476 0
477
478 > <PUBCHEM_SHAPE_SELFOVERLAP>
479 722.787
480
481 > <PUBCHEM_SHAPE_VOLUME>
482 193
483
484 > <PUBCHEM_COORDINATE_TYPE>
485 2
486 5
487 255
488
489 > <Shape-it::Tanimoto>
490 0.606434
491
492 > <Shape-it::Tversky_Ref>
493 0.721775
494
495 > <Shape-it::Tversky_Db>
496 0.791445
497
498 $$$$