NMPC 663-beta-Farnesene (5281517)
  -OEChem-12012307123D

 39 38  0     0  0  0  0  0  0999 V2000
    2.5378    1.7441    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296    1.8277    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.5575    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457    1.2291    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    1.2548    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -0.0532   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -0.7683    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    2.5793   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -1.7922   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -0.1635   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -3.0949    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -1.6965   -1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898   -0.7113    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177    0.2715   -1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -1.1842    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    1.6883    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    2.6774    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    0.6705   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608    0.6104    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180    2.1130   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    1.2920    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    0.7312    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -0.0637   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -0.9425    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.9019    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    2.5418   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    3.6319   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    2.1562   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706   -3.1076    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -3.2587   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -3.9286    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -1.0826   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -1.3007   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.6891   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366   -0.7420    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    0.6967   -2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692    0.2191   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -1.5699    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -1.2018    2.0068 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 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  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 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281517

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
107
488
219
152
422
379
54
221
197
352
283
176
294
248
445
143
56
271
489
321
135
252
366
46
428
484
80
329
311
349
156
270
278
282
163
162
293
444
240
177
279
267
68
138
416
436
128
468
376
383
263
385
287
344
464
69
475
238
424
200
433
487
218
420
43
192
324
179
73
153
62
317
365
144
164
377
288
235
83
250
470
476
315
186
261
98
175
137
142
426
307
9
312
140
473
417
388
118
378
148
327
402
398
309
25
391
290
23
78
491
466
357
458
90
320
114
34
392
333
298
384
19
189
129
122
166
58
74
435
386
406
275
430
117
115
323
350
482
268
139
93
85
371
112
168
269
256
214
57
15
368
132
249
181
255
160
170
183
16
418
84
341
313
216
396
154
165
434
45
102
304
319
79
220
242
291
421
479
66
485
134
94
409
119
180
198
302
190
31
460
490
91
194
13
370
207
87
241
456
390
382
347
167
178
169
401
246
110
133
343
486
109
75
305
227
399
224
454
359
262
318
1
97
64
127
299
389
225
400
471
457
111
411
446
100
310
314
130
419
301
228
226
182
266
185
120
439
32
172
211
296
116
257
231
26
29
51
239
60
286
450
363
455
123
208
222
146
481
372
136
474
76
173
483
316
95
337
14
99
405
429
369
328
427
404
353
364
171
30
203
331
149
213
204
55
161
280
297
274
232
472
151
303
414
108
332
229
340
126
375
145
387
463
407
236
243
6
12
103
33
101
81
374
48
355
7
92
308
367
155
338
285
191
193
210
61
467
408
440
345
300
188
264
230
196
465
49
339
88
39
295
394
443
63
351
233
70
44
104
336
441
342
205
89
273
5
121
330
105
326
292
335
212
141
442
202
50
284
36
27
20
477
223
449
362
258
217
209
356
65
174
10
195
410
462
67
413
381
432
373
2
82
244
438
40
72
451
361
21
53
259
452
265
11
480
325
395
24
358
96
431
59
334
28
469
478
306
8
131
393
215
71
254
42
437
159
41
247
125
272
461
459
322
281
37
113
38
245
22
47
86
158
346
276
397
201
348
453
77
234
52
124
492
253
380
237
360
199
251
206
4
423
260
425
157
448
289
354
415
447
187
412
403
18
150
35
147
184
277
17
106

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.14
10 -0.14
11 0.14
12 0.14
13 -0.15
14 -0.3
15 -0.3
2 -0.28
22 0.15
25 0.15
3 0.14
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
5 -0.29
6 0.14
7 -0.29
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 15 hydrophobe
1 8 hydrophobe
3 9 11 12 hydrophobe
4 1 2 3 7 hydrophobe
5 4 5 6 10 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005096ED00000003

> <PUBCHEM_MMFF94_ENERGY>
16.4454

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.481

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18261662753552737061
116883 192 18192418684805150108
12596602 18 16987730171966907611
12616999 72 18041569134433075892
13533116 47 18201162148268310067
14251705 54 18409170999856681123
14251717 144 18270950319339468534
14251757 17 18187639181358382753
14350558 41 18410576227198668057
14848160 33 18410848828836294027
15375462 189 17775003517956704601
15635459 17 18335420183824323883
15757776 16 18340478998474522124
17834074 16 18262240031675196507
20291156 8 18200037213869161598
20442098 301 17703508792172769440
20645477 70 18272077310389511717
20671657 53 18335981965398518667
2255824 54 18057320806410857440
23557571 272 17385434423748758445
2871803 45 18340764858549571108
3323516 105 18260554432888936931
5352402 22 18191042264457293995
81228 2 17764586512761386553
9795274 37 17970914349370458563

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.43
2.93
1.45
6.31
0.68
-0.39
2.69
0.07
-2.92
-0.11
0.79
0.15
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.297

> <PUBCHEM_SHAPE_VOLUME>
191.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
