91115
 OpenBabel05082101313D

 39 38  0  0  1  0  0  0  0  0999 V2000
   -5.1281   -1.9286   -0.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    0.4765   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.3576    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    0.1184    0.0744 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7829    1.3196    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    1.6765   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    1.6382   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    0.5780   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784   -0.5942    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    0.5826    1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679   -0.7955   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -0.7126   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964   -1.1041   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -2.4139    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997   -0.1983   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    0.9856   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -0.4477   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    0.8882    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    2.3146    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252    1.0230    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    2.5807   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    1.9583    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    2.1677   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    0.9351   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    0.3769   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.4451    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    0.0840    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447   -0.9752    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    0.8045    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172   -0.4985    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    0.8791    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890   -0.3771   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -1.4076   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -2.2464    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -3.0393    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293   -2.9721    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -0.0718    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    0.8052   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -0.6440   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  2  3  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91115

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
268
378
156
171
300
257
346
343
312
455
185
461
414
219
225
453
92
370
227
90
467
235
413
390
49
308
210
118
124
397
324
402
420
84
482
46
357
236
488
19
69
375
40
205
392
120
43
377
166
426
319
376
62
313
247
172
460
148
256
422
241
446
184
121
447
24
335
70
358
366
138
433
253
21
280
342
359
155
356
331
442
97
330
240
441
294
479
364
226
401
232
353
213
6
151
339
206
393
341
177
77
285
173
436
135
444
406
80
255
75
266
349
196
220
35
170
85
59
288
381
360
167
175
423
439
18
222
419
365
373
282
485
262
484
234
491
215
316
368
96
217
39
154
245
456
163
315
476
333
224
351
354
440
325
468
26
388
432
14
452
480
454
158
362
45
344
445
199
112
261
340
264
192
150
149
411
284
23
56
395
249
194
161
336
111
5
345
187
152
307
125
470
99
391
64
389
212
50
407
237
29
348
42
355
30
472
293
474
98
145
382
369
102
306
13
424
183
438
415
83
493
260
242
104
146
131
475
76
469
252
489
86
311
320
367
57
160
243
457
2
44
298
208
270
3
123
279
12
466
258
37
286
109
147
61
431
309
221
478
275
106
218
272
78
425
383
63
186
477
101
244
463
448
143
259
119
176
283
451
20
302
71
328
274
67
458
38
52
25
317
483
179
462
487
323
144
443
318
8
117
58
122
418
81
494
269
164
115
165
332
60
337
399
267
404
103
168
277
223
73
231
372
68
296
53
248
140
492
490
327
95
238
157
9
299
133
412
314
134
174
295
449
153
16
464
74
303
310
229
116
291
197
110
398
65
201
129
178
88
409
265
471
136
209
338
189
4
33
137
31
427
142
361
214
371
421
36
100
400
416
297
273
473
82
435
350
385
481
94
276
139
87
495
15
169
193
384
437
387
182
191
51
394
405
254
429
329
10
114
251
128
250
271
66
380
396
22
246
107
195
188
233
204
91
450
162
211
292
459
379
190
141
48
301
278
347
239
198
386
281
130
72
430
34
203
108
200
486
228
287
207
408
47
322
32
363
374
403
334
428
417
290
202
132
54
126
410
326
27
216
321
17
434
127
180
93
230
263
28
465
11
89
289
181
79
7
41
159
305
113
304
352
105

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.14
11 0.45
12 -0.29
13 -0.28
14 0.14
15 0.14
23 0.15
3 0.14
32 0.06
33 0.15
4 0.06
5 -0.28
6 0.14
7 -0.29
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 9 hydrophobe
3 13 14 15 hydrophobe
4 2 3 4 7 hydrophobe
4 5 6 8 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
000163EB0000010C

>  <PUBCHEM_MMFF94_ENERGY>
17.5839

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 8502371152427061156
10447042 23 18410846647272177694
10498660 4 12540701418013398583
11159736 12 18410011000891110462
11796584 16 18272090444193741989
11806522 49 18408604738915978124
12596602 18 16988845003115228754
12633257 1 15625936603609676935
12824470 246 18271526390513041840
12892183 10 15051742953888006165
13675066 3 14404915673715798213
13955234 65 18126283283806524321
14123255 352 10592043536028016755
14123260 362 11530484419769363605
1420 369 18341897355225759926
14252887 29 15913335671524482260
14576447 43 18407762525967564534
14848178 5 18412538786718953587
15188451 53 16629951227445710439
15239191 94 18343306976603906293
15342168 16 8358268046811659587
15342816 4 18340779177875928676
15477762 27 18261115154081366004
17834072 32 9294992579484766462
1798214 20 18333731290971863886
18186145 218 16587746464507050965
18915474 69 18334295387676278455
20281475 54 18341899623290440241
20374829 77 18411133628518215797
20621476 91 17987492906343077890
20626108 58 18337949000586060528
20645477 70 18188484791404329389
21354914 55 10591757666946262752
21503847 285 11312049946843480514
22485316 2 18412545379456771252
231179 274 9367342631020749436
23402539 116 17531251608595842316
23402655 69 13984651551796513445
23403322 49 18409165502688542535
23596394 208 16732976496848031123
2838139 119 11458429054703742566
3060560 45 15719389555705122760
314194 84 18409455782132101242
351380 3 18344148085518735654
4259306 186 18260267451663672343
449060 62 8430320125462908428
4990 188 16877666768302279024
5104073 3 17846786251884561169
59682541 35 18129933594676915146
76465 3 18409727322875693348

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
11.77
2.05
1.23
4.29
0.57
0.26
8.13
-1.34
-0.74
0.06
0.28
0.03
-0.81

>  <PUBCHEM_SHAPE_SELFOVERLAP>
567.461

>  <PUBCHEM_SHAPE_VOLUME>
188.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
