12388
 OpenBabel05082101303D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -0.0085    2.8587   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    2.0475    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    1.9899   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    1.1327    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    1.0751   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.3108    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    0.2225   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -0.6221    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474   -0.6656   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -1.6383   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -1.5942    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -2.6147   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -2.5022    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    3.4997   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    3.5276    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    1.4690    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    2.7471    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    2.6612   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116    1.4044   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    1.7295   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    0.4407   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    0.4221    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    1.6750    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    0.9904    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -0.2825    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    0.8716   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -0.4007   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -0.0248   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -1.1553    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -0.0396    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005   -1.2583   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276   -2.2043    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -1.1244   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -2.2064   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363   -1.0273    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -2.0846   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -3.3138   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -3.1951   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -1.9176    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -3.1338    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -3.1567    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  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  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12388

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
000030640000003C

>  <PUBCHEM_MMFF94_ENERGY>
-1.2452

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
117890 22 18265331883915498307
12006461 19 18410008875151551801
12596602 18 15697420269309589786
12841375 5 18193286414290795564
13533116 47 18198908209571428275
14251705 54 18410574019585250438
14251710 61 18410294713493151731
14251731 5 18411146822178116830
15422964 175 18412536630703315356
17859628 97 16538771660952199626
19766037 51 18411145709876123710
20403669 9 18334849550269400859
20603629 256 16773210939382293882
20645477 70 18048857870165099781
20765182 114 17977391852318248035
20765182 20 18126588896694759659
20871998 22 18341607122679091140
21354914 83 18268147565753499796
21665056 4 17546163000486892172
221490 88 18199749151219649478
314173 41 18260824929834169705
5365585 94 18053956052075298166
7987 15 18116445914971235755
8809292 202 17982448200902260060

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
8.11
3.54
1.27
0.01
0
0.01
-8.48
0.11
0.2
-0.01
-0.1
-0.27
2.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.879

>  <PUBCHEM_SHAPE_VOLUME>
175.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
