NMPC 249-2H-Pyran-2-one, tetrahydro-6-nonyl- (520296)
  -OEChem-10132317183D

 42 42  0     1  0  0  0  0  0999 V2000
    3.0990    0.6597   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    2.5593   -0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -0.7396    0.3348 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6803   -1.2625   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -0.4220    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752   -1.5507   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   -0.9169   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -0.0306    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688   -0.8932    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -0.4914   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206    0.5213   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384    0.3780    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    1.3310   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8753   -0.1324   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    0.7563    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3680    0.2336   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -0.7879    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -2.3098    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -1.2262   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -0.4206    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    0.6205    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -2.5840    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -1.5792   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -1.9411    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -0.9611   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    1.0005    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -0.0143    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -0.8801    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.4651   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -1.5290    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551   -0.4910   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    1.0444    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835    0.5035   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625    0.3816    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    1.4135   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422   -1.1599    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8417   -0.1613   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8838    1.7787   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0626    0.8042    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1824    0.8844    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5638   -0.7754    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3846    0.2014   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  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  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  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
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520296

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
439
166
10
537
43
467
152
297
566
563
106
350
9
255
547
160
411
8
68
507
15
446
2
45
13
593
224
552
233
247
67
243
285
280
20
56
310
335
540
276
475
72
518
103
147
3
204
110
52
40
470
146
496
77
409
75
400
7
513
78
71
534
177
386
85
50
543
463
221
143
371
27
438
210
509
218
452
364
63
259
461
61
237
83
523
22
565
14
205
427
137
209
373
203
192
525
383
39
5
482
486
70
521
273
37
516
214
315
404
307
303
423
363
410
349
129
442
381
305
136
94
36
440
510
271

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
13 0.66
2 -0.57
3 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 16 hydrophobe
1 2 acceptor
6 1 3 6 9 11 13 rings

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0007F06800000001

> <PUBCHEM_MMFF94_ENERGY>
9.1346

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17977665308902233754
11287383 113 18408325509795817291
125118 31 18113339679006986613
13167372 99 18341615858900930321
13533116 47 17096076992064518147
13885169 127 10447936062483817539
14123256 10 17561363972511211275
14251732 16 18335703884216397475
14251764 46 18411981347229529187
14429380 56 18336817667872811989
14933364 13 18408324380820428149
15183329 4 18060424607866874745
155225 6 17680439045785693892
17834072 33 18343581867111026015
17834076 25 17918273139184439795
19427546 62 18409731798269247110
20157964 124 18412546500580320582
20281389 69 18259983756647941933
20645477 70 18341897342757985694
21150785 3 17846778521259886863
212847 35 18273494585330827256
21315763 28 18411135806208988099
221357 26 18412265008708713728
22224240 67 17167863067688212523
23521765 1 18342174445599958891
29717793 49 17703795803689392094
33532 11 9943806682255046013
335352 9 18411705375087165342
4073 2 17968664924689278251
42788 4 18410292493654410227
4325135 7 18202001019309544125
465052 167 7853574621185966248
54446538 1 18341332214933989169
6025842 7 18342741780261900254
67123 10 18410292507425327567
8209 1 18343581824578019363

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
21.28
1.53
0.66
36.17
0.69
-0.01
4.83
1.42
-2.91
0.07
0.08
-0.03
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.115

> <PUBCHEM_SHAPE_VOLUME>
196

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
