NMPC 1547-trans-3-Methylcyclohexanol (642633)
  -OEChem-12162311293D

 22 22  0     1  0  0  0  0  0999 V2000
    1.6210   -1.1452   -0.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -0.1937   -0.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2698   -1.0638    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680    1.2960   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151   -0.7518    0.4038 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6103    1.6083   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.7375    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445   -0.4872   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -0.4434   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -0.9094    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -2.1200    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    1.5957    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    1.9002   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.3355    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    1.4535   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    2.6656   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534    0.9500    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    1.0137    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -1.5437   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109   -0.2556    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    0.1087   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724   -0.9618   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  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
M  END
> <PUBCHEM_COMPOUND_CID>
642633

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
22 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0009CE4900000002

> <PUBCHEM_MMFF94_ENERGY>
6.7376

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13555131508966253110
16714656 1 17762911965189638972
18185500 45 17828476973103940507
20711978 78 17988913466353983277
21040471 1 17831858327826001345
23235685 24 18192706967288765040
23552423 10 18260832548868587511
241688 4 18265053526757912704
24536 1 17843944984266792361
29004967 10 18410289246210624803

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.58
1.6
0.81
1.4
0.36
0.04
-0.39
0.05
-0.39
0.09
-0.2
-0.13
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
304.152

> <PUBCHEM_SHAPE_VOLUME>
97.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
