NMPC 413-4-Hydroxy-3,5,5-trimethyl-4-(3-oxo-1-1-butenyl)-2-cyclohexen-1-one (5280662)
  -OEChem-11112300353D

 34 34  0     1  0  0  0  0  0999 V2000
    0.2199    0.3910    1.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -0.7324   -1.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -0.4863   -1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    1.2686    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.0846    0.6598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8190    0.8673   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -1.2317    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    1.6450    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    2.5571   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -0.4586   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -0.1117   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -1.4679   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -2.3058    1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    0.0598    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -0.1481   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    0.0692    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    0.7853   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    1.6301   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    2.0362    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    2.4247    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    0.7932    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    2.8660    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    2.4256   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    3.3870   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   -0.4069   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827   -2.4112   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -0.3408    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -2.0100    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -2.5100    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -3.2516    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.3620    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    0.6197   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -0.8994    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452    0.6589    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280662

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
7
5
15
1
12
16
19
6
4
10
18
17
3
14
20
8
11
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.49
11 -0.29
12 -0.14
13 0.14
14 -0.14
15 0.49
16 0.06
2 -0.57
25 0.15
26 0.15
27 0.4
3 -0.57
31 0.15
5 0.56
6 0.06
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 4 8 9 hydrophobe
6 4 5 6 7 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0050939600000002

> <PUBCHEM_MMFF94_ENERGY>
38.6497

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 15984811705631596791
10764073 3 16615393477896837123
11127187 94 18335423525129577463
11315181 36 18040436616762254224
12173636 292 18116452378680491068
12423570 1 12729728456728822617
12592029 89 16660634120735013555
13024252 1 13623537891229024481
14120999 15 18261100898763209125
14713566 1 17822286911755214314
15279308 128 18335136544173390371
15775835 57 16588013606898001974
16945 1 18342167878088457307
187816 3 18334005112195579391
19868273 293 17095519617231717358
200 152 17346877858282481782
20645476 183 16950831587645169155
20871999 31 18339067234008136653
21339142 149 18341899571381184512
21452121 71 16700323363777080383
21524375 3 17690294706970142744
228727 97 18335690612176368643
2306618 200 17530686502331227652
23402539 116 18408599236883426644
23419403 2 17827373377326367121
23526113 38 18051394460517260619
23557571 272 18202291290611710236
23559900 14 18261384599149936776
2748010 2 17610039532614183743
298252 57 16515948329332347431
3250762 1 17539687328054798851
353137 74 18261101929386295091
68419 9 17907837540843504897
81228 2 18411990134933245976

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
5.85
2.03
1.6
7.91
0.05
-0.06
-0.24
-2.68
-1.32
0.76
-0.66
-0.17
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.641

> <PUBCHEM_SHAPE_VOLUME>
179.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
