95401
 OpenBabel05082101313D

 35 35  0  0  1  0  0  0  0  0999 V2000
   -1.9333    0.4440   -1.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -0.3428    0.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    0.7855   -0.0219 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0117    1.7631   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691   -0.5484   -0.5888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0767    2.2069    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -1.7515    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    1.0110    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -1.3195    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    0.2785   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    0.0479    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -0.9139    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421   -1.6608   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    1.2724    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    2.6462   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    1.3355   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011   -0.8808   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    2.9147   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    2.7413    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -2.2559   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295   -2.4720    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    0.3720    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    1.4471    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379   -0.9105    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.1756    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    0.9812   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.1039   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -0.6829    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718    0.3798    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759    0.9271   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655   -0.5662    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -1.6147    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7137   -2.4987   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366   -0.9999   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272   -2.0595   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  1  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  6  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  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95401

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
5 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000174A900000158

>  <PUBCHEM_MMFF94_ENERGY>
23.6381

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.407

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17967536774545970212
11127187 94 18261957353838481230
12032990 46 18333734641188760107
12186901 62 17095236978434849375
12932764 1 17313647356768339697
13571099 22 18340764939900865405
16945 1 18042103488515280777
17834072 8 18337950095897718741
17990270 104 18119524581630010832
18186145 218 18188197780314747565
18511873 20 18343587347826828017
19766037 51 18339376205465481894
20201158 50 18410853265785216282
20645476 183 16370724837582929482
20645477 70 18339912831126580655
20711983 138 18413110571414490409
20711985 344 18189610545319415120
20871998 22 18341609309291977624
20871999 31 18188774933778141508
21069387 34 17917421077427903255
22802520 49 18116434923753863969
23403322 49 18268149760735567454
23552423 10 17679294436725858945
23559900 14 18337662002924914082
2748010 2 17970901395948689259
328317 168 8646477497233975698
7364860 26 18194681707679459840
81228 2 18265902358857487288

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.49
2.1
0.97
2.06
0.37
0.01
-3.44
-0.82
0.91
-0.02
0.04
-0.04
0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
487.243

>  <PUBCHEM_SHAPE_VOLUME>
157

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
