NMPC 277-2-octenyl tiglate (5367738)
  -OEChem-10132317273D

 37 36  0     0  0  0  0  0  0999 V2000
   -1.7073    0.5504   -0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142    1.5633    0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    0.0465    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -0.2161   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920   -1.4121    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615    1.2229   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0685   -1.6967   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    1.4598    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    1.4413   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021    1.6881   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -0.6474   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    0.6173    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019   -1.3761   -1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -1.0118    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5765   -2.2294    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    0.2507    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -0.8550    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638   -0.4048   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563    0.6760   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -2.3025    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857   -1.2196    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    1.0370   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    2.1334   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0047   -1.9268   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5227   -2.5546    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7332   -0.8362    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    1.6710    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622    1.2412   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    1.8751    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    2.5649   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -2.0545   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.6657   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -1.9574   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372   -0.3915    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6094   -1.9360    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2523   -2.9310   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -2.7661    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  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
M  END
> <PUBCHEM_COMPOUND_CID>
5367738

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.42
11 -0.12
12 0.71
13 0.14
14 -0.29
15 0.14
2 -0.57
27 0.15
28 0.15
34 0.15
6 0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 7 hydrophobe
5 3 4 5 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0051E7BA00000001

> <PUBCHEM_MMFF94_ENERGY>
9.6365

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 7925641046626272872
11036077 4 18272662216764428601
117890 112 9871744690154295386
12596602 18 17775560932351409442
12633257 1 16701743868618334757
12916754 54 18261393381709730261
13167823 11 18410855477540399400
13288520 33 18407760326580545757
13533116 47 18266178507541877329
13551218 46 18342741844775814039
13740256 8 18410012118231655264
13955234 65 18125719239190525344
14123255 352 9439403536357000306
14123256 34 18412269419946042966
14178000 29 17968097542682957300
1420 369 18409448115399056968
14455015 7 18261114114276968841
14576447 43 17895191070365996058
14729087 3 8069735288194228366
15188451 53 16558172921787158223
15501527 16 9511460034882933708
15880784 105 18343302570141631912
17780758 139 18060419079763962488
17870717 6 16443062833472643139
193927 3 18336557087167930907
19784866 240 18114184163739060629
20281389 69 10735877270712670558
20398071 356 18410862027613913434
20526848 3 10303812094867061218
20621476 21 18410580586970450482
20621476 51 17559097981545968855
20645477 70 17894910784615606896
21095086 4 17388273479195548459
22765269 38 11167952333441620739
22896161 15 18408323286052180056
23402539 116 18114180796463887300
23402655 69 11169908390339241384
270888 7 9943537301378531787
2767999 5 9295285037225590054
2838139 119 9006761087242821194
2916195 48 10735876179326812332
351380 3 18408884044680970810
441001 317 8142077680848655892
465052 167 18412268358930573262
49783359 22 18202277000959812036
5104073 3 18131354124165003736
5283384 27 12391522940812143147
559249 180 18411135801803426413
7062679 13 18334009484820498322
7062679 6 10231749011997910250
7970288 3 18264488554260523475

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
16.62
2.27
0.89
16.6
0.29
0.18
14.44
-1.91
-0.54
-0.1
-0.65
0.2
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.017

> <PUBCHEM_SHAPE_VOLUME>
185.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
