62321
 OpenBabel05082101303D

 40 39  0  0  1  0  0  0  0  0999 V2000
   -1.1744    0.7853   -0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -1.2520   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    0.5006    0.0920 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9521    1.5215   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    1.3774    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    0.7149    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909   -0.9129   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    0.0479    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2600   -0.0390   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011    0.7959   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292   -0.2500   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086    0.0040   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -1.9700    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    0.8100   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -1.6037   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -0.5299    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282    1.4682   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    2.5357    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    1.4763    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174    2.2049    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    0.6753    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -0.0497    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    1.6863    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -1.0899   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -0.7355    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    1.6750   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459    1.1475   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -0.8339   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    0.6529    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -2.9383    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   -1.9086    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517    1.0498   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    1.7410   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294    0.4390   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975   -2.3328    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -1.9806   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317   -1.5474    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040   -1.0046    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819   -1.2972    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097    0.2783    1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  2  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  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 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62321

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.06
11 -0.28
13 -0.3
14 0.14
15 0.14
2 -0.57
24 0.15
25 0.15
3 0.42
30 0.15
31 0.15
5 0.14
7 -0.29
8 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 16 hydrophobe
1 2 acceptor
3 11 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0000F371000000A9

>  <PUBCHEM_MMFF94_ENERGY>
40.2109

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17203606016657101841
10922049 32 17967250905517210683
11543360 7 15502376720616043888
12032990 46 18335420162095980641
124424 183 13039185918224334759
12592029 89 18114458972525926370
12670546 56 16630519618310240667
12715332 25 18272367589806995054
13675066 3 18272927254257770777
14289901 80 14056987304785286533
16945 1 18269252647653236789
17834072 8 17917991672338896981
18186145 218 18200582700406481584
18511873 20 17989201581481950141
19422 9 17703218645936637293
200 152 17775562027124847086
20281475 54 18271801354419324550
20645477 56 18187920750740445348
20645477 70 18260268508748145850
20832881 197 18200875080674220976
20871999 31 18042410308220806978
22094290 60 17530682095863606541
23402539 116 15267339600820822321
23557571 272 15647332979332000655
23559900 14 15936407828074975576
26918003 58 13110964215155783220
296302 2 9727632808659945009
3323516 105 18335699420875049306
4990 188 17603303739392879128
53655031 270 17846780680758128721
633830 44 17894621556768999677
81228 2 17539675216057562083
9882013 296 12107781900068077070

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.97
1.61
1.21
0.55
0.41
-0.16
0.99
0.88
0.9
-0.09
-0.54
-0.08
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
609.758

>  <PUBCHEM_SHAPE_VOLUME>
193.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
