110975
 OpenBabel05082101313D

 33 32  0  0  1  0  0  0  0  0999 V2000
   -2.0292   -0.9647   -1.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    1.0522   -0.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    1.5586    1.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -2.0332    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -0.9943   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674   -1.4444   -0.1133 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0348   -1.6339    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -0.3355    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -0.5924   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    0.4675    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    0.8606    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    2.1784   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    1.8812   -1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -2.8037   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -2.5288    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -0.2780    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -0.5688   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -2.2643    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -2.4013   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -2.1409    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    0.0371    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -0.7406    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069   -1.1097    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -0.1470   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    1.1415    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302    0.0125    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315    1.0859    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -0.6438   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506    3.0272   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.4512    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    2.8075   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    1.2196   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    1.4160   -2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  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  1  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
110975

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.66
12 0.28
2 -0.43
28 0.4
3 -0.57
6 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 3 acceptor
4 4 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0001B17F000001D2

>  <PUBCHEM_MMFF94_ENERGY>
26.2865

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16967694527313816783
13839132 238 17416140377429259858
14614273 12 18266445512968855414
14817 1 12594093453492270125
15775835 57 18194408792645962162
15881359 60 17970064452720043021
16945 1 18337102479363786854
220403 375 17032454666635422868
22112679 90 17701558409386187739
22959321 45 18336279946113947890
2306618 200 18194663909471602930
23388829 49 18338238283517883732
23419403 2 17048169195909679529
2748010 2 18119537535167090087
2897 32 17471017346458634092
528862 383 17753636802967498537
54338 74 18259697908766802434
59345606 92 18338802324419410900

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
3.81
2.48
1.42
2.52
0.63
0.04
-1.12
0.75
0.01
-0.64
-0.25
0.74
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
466.096

>  <PUBCHEM_SHAPE_VOLUME>
155.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
