529300
 OpenBabel05082101313D

 35 34  0  0  1  0  0  0  0  0999 V2000
   -1.1070   -2.0809   -0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694   -0.5662   -0.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -0.1894    1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -0.8892   -0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.2734   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    1.3632    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   -1.1480    0.0499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1553    2.7548   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -1.5492   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    3.0538    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    4.4224   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419   -0.6993    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -1.8893   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -3.1047    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616    0.2486   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    0.3655   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    0.4757    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.3017   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    1.3136    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108   -1.2346    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    3.5051    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    2.8297   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -2.5949   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.4862   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    3.0051    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    2.3328   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    4.6177    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757    4.4843   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824    5.2125    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -3.2698    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509   -3.9746   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453   -2.9507    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    0.2719   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181   -0.1800    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    1.2703   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  1  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529300

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
12 0.66
13 0.66
14 0.06
15 0.28
2 -0.43
3 -0.57
4 -0.57
7 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 3 acceptor
1 4 acceptor
4 5 6 8 10 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00081394000001C0

>  <PUBCHEM_MMFF94_ENERGY>
37.5719

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17185314786067239013
12532896 13 17979914912905202444
17134986 127 17689440386561610652
18785283 64 17182222955017014913
20097449 115 18267024040562749187
20339313 130 18124039184895197338
20388701 513 18341032091198457056
20671657 1 17546455934488875255
20711985 344 18338786845309887922
21041028 32 18193570071553666547
21524375 3 17551216377160017365
23402539 116 18341324613306306862
23526114 1 18051130590258022981
23530152 11 17835241138557572485
23557571 272 18272660004808713612
23558518 356 18189061910697797626
2748010 2 18125138666373624221
3071541 12 17474393950703986535
31174 14 17686622746535033035
3250762 1 18055085254722171286
33824 294 17257932590297422761
4175511 71 18195814196007677027
458136 41 17404314996776574385
58734987 43 18121501524985344638
68521 5 18411142454417448852
7364860 26 17690844883605890399
81228 2 18338787931968138873

>  <PUBCHEM_SHAPE_MULTIPOLES>
285.22
5.49
4.9
0.79
5.59
3.65
0.12
-0.45
-0.14
-7.16
0.17
0.2
-0.09
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
538.353

>  <PUBCHEM_SHAPE_VOLUME>
176.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
