NMPC 260-2-methyl-2-(4-methyl-3-pentyl),6,10-dodecadien-1-yn-3-ol (102805)
  -OEChem-10132317213D

 40 39  0     1  0  0  0  0  0999 V2000
    3.6422    1.5986   -1.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -0.3788   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.3711   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.3016   -0.4262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8852   -1.3162   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -2.0477   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -0.3653   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -1.4345   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836   -0.5078   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -1.7557    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -0.0652   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454    0.4281    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620    1.0739    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193    2.3521   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    1.2138    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588    0.5321    2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -0.4659   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -1.4019   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    1.3679   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    0.5465    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -2.0744   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -3.0973   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -0.0992   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -1.4509    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -2.0838   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -1.5175   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -0.5920   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -0.0123   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -1.3399    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -2.8451    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -1.4785    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -0.0268   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    1.4897   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2183    2.7349   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    3.1115   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614    2.2166   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    0.2936    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    1.9686    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328    1.5358    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587    0.6241    3.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  3  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 32  1  0  0  0  0
 12 16  3  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102805

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.14
11 -0.29
12 -0.2
13 -0.28
14 0.14
15 0.14
16 -0.18
23 0.15
3 0.14
32 0.15
33 0.4
4 0.48
40 0.18
5 -0.28
6 0.14
7 -0.29
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 16 hydrophobe
3 13 14 15 hydrophobe
4 5 6 8 11 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001919500000001

> <PUBCHEM_MMFF94_ENERGY>
18.4848

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18202282515470973250
11132069 177 18410570669684924021
11543360 7 15626212525014442789
12403259 415 17846785143160674786
12500047 106 18202002148633229214
12596602 18 17168153376758516705
12788726 201 17683243934070264578
13583140 156 17417808495598814166
13675066 3 18201720690793975158
13911882 115 12324252637407327712
14123255 52 18336265618467136341
14123260 362 18341901783510926913
14251751 18 10809882078501156704
14251757 17 17703781544144866353
14251758 9 17823969052834642986
14251764 38 17703219723742009329
14252887 29 13334735730718970516
1741750 31 18343582928342578867
17834072 14 17275103955086818432
17834072 32 18336266730853558357
18186145 218 18272940383893484847
200 152 14907903751720514366
20432913 95 14490190518231517513
20645477 56 18202291307675495903
20645477 70 16128383700740736822
21065201 7 18342174505228685406
212916 134 18339910576168705363
23557571 272 18059026084947887391
23559900 14 18202006508515203270
341906 21 18341603841355439936
4028521 119 18131066000947884313
495365 180 17561072593213731254
5352402 22 14201400443458949305
573450 72 18188197792888757475
633830 44 18187365449939103726
90127 26 18187094982926434684
9862522 239 18115291286085899701

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
10.87
2.03
1.53
2.44
0.02
-0.82
-4.83
-0.03
-2.47
0.05
1.18
-0.34
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.99

> <PUBCHEM_SHAPE_VOLUME>
200.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
