NMPC 391-4-(7-Methylydenebicyclo[3.3.1]non-2-en-3-yloxy)butyl ester (539786)
  -OEChem-10152314563D

 43 44  0     1  0  0  0  0  0999 V2000
    0.6283   -1.6234    0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502    0.6147   -0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8442   -0.8341    0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   -0.3739   -1.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0269   -0.3989    1.2007 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7454   -0.8660   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    1.1721   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -1.0242   -1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    1.1410    1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    1.7515    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -0.8969    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -1.1803    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    2.7148    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   -0.5341    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.0704    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    0.0539   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -0.4795    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791    0.2939   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2084    1.5397   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -0.6869   -2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527   -0.8098    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695   -0.4738   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -1.9607   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    1.5524   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    1.5205   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -0.4609   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -2.0303   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    1.4816    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823    1.4882    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   -1.0007    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    3.1302   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    3.1088    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    0.1342    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149    0.0416   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -1.7714   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -1.6573    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    0.7699    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    0.6244   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012   -1.0231    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309   -1.1577   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0119    2.0566   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830    2.1888    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2685    1.2729   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  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
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
539786

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.28
11 -0.29
12 -0.06
13 -0.3
14 0.28
17 0.28
18 0.66
19 0.06
2 -0.43
3 -0.57
30 0.15
31 0.15
32 0.15
5 0.14
7 0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
6 4 5 6 7 9 10 rings
6 4 5 6 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00083C8A00000001

> <PUBCHEM_MMFF94_ENERGY>
27.562

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.756

> <PUBCHEM_SHAPE_FINGERPRINT>
11724838 91 18340197609075514423
11858739 19 8430324528347575899
125118 31 18114743729891866189
12596602 18 13334735717723513597
12616971 3 18341601629742727167
12730499 353 18060707186429134519
13150687 139 10951191429383458466
13167372 99 18339923719317192241
13533116 47 14562522960090747097
13836976 161 16630810993413669198
14170010 4 17775003467198071878
14429380 56 18336813265837269285
14464042 87 17917998269546087033
14528608 73 18412825802793949639
15183329 4 10447936079373360971
15537594 2 11025802002524703665
17834072 33 18343864442168946799
17844677 252 18342746191604022665
212847 35 18187366541023911166
220451 1 10809348819798284489
221357 26 18342745078690879228
22224240 67 7925618970283387582
22289505 5 18343026583985412564
23466295 7 11207381426183937936
23559900 14 18272375256608650038
29717793 49 12967131601457684219
34797466 226 18059866094888749471
465052 167 11458422418736281177
5374978 207 16370442254509710119
53794403 172 18190467258035365549
5939293 188 18267581485112389152
59682541 52 16056603102112876325
8988823 20 11891336477773134351
960060 61 13614521882832861491

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
16.73
1.93
1.13
41.2
1.2
0.05
4.37
0.1
-1.36
-0.01
-1.81
-0.03
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.876

> <PUBCHEM_SHAPE_VOLUME>
216.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
