NMPC 077-(Z, Z)-Farnesylacetone (1711945)
  -OEChem-10072302073D

 49 48  0     0  0  0  0  0  0999 V2000
    4.8251    0.3711    0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -3.1956    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -2.5013   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    1.0061   -1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -0.1933   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -2.3134    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -1.2957   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    2.2799   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -2.0612   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -1.2745    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -0.0712    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -1.8314    1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -0.1474   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    2.0744   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245    2.1842    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    0.6614   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    1.9514    1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    2.5269    2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662    1.8297   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -4.0655    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -3.6053   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -3.2223   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -2.2393    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393    1.1677   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    0.8073   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -1.3389   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    2.6080   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    3.0862   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -2.4938   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -0.8551    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -1.9668    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -1.0410    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490    0.3942    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027    0.5359   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -2.6738    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -1.3622    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.1039    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    0.5349   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -0.5629   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    1.8244   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    2.8553    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.1358    2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.7003    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972    1.7014    2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    2.7349    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    3.4190    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.5499   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    2.3194   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    1.4758   -2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1711945

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.14
11 0.14
12 0.14
13 0.06
14 -0.29
15 -0.28
16 0.45
17 0.14
18 0.14
19 0.06
2 0.14
26 0.15
29 0.15
3 0.14
4 0.14
40 0.15
5 -0.28
6 -0.28
7 -0.29
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
3 15 17 18 hydrophobe
4 2 3 6 7 hydrophobe
4 4 5 8 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
001A1F4900000015

> <PUBCHEM_MMFF94_ENERGY>
16.2005

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.491

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18188195503676386116
12054548 360 18196930200188680374
121448 382 18335697239427061720
12788726 201 17559956511523370249
13583140 156 17167869621544185544
13899415 154 18202558467968969877
14123250 116 18200604579117587192
14251740 79 18410299107861705246
14251745 187 18051964007292665184
14251757 17 18198892798648495744
14468879 13 17387694890833243349
14787075 74 18335982060283905863
15848702 105 18334287656629917002
17357779 13 17631179756845351856
17492 54 18335692892883384367
19765921 60 18041270011098512787
20510252 161 18335986457818915350
20765182 40 18341882044447889744
21141583 151 18272088301231862334
22749437 52 18336540517616671878
23352939 185 18055360390437987571
23419403 2 17200788088814578794
23557571 272 18197515101989302158
3524813 1 18264762345207867031
353137 74 18337950091201889467
394222 165 17751063735373956827
44154327 71 17193756321413782801
469060 322 17678201453416724779
526903 126 18410009901332049044

> <PUBCHEM_SHAPE_MULTIPOLES>
385.14
7.27
3.93
1.77
8.44
0.93
-0.53
-2.96
2.87
-1.41
-0.96
-0.61
-0.98
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
728.299

> <PUBCHEM_SHAPE_VOLUME>
238.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
