NMPC 1650-β-Fenchyl alcohol (6973643)
  -OEChem-12162313033D

 29 30  0     1  0  0  0  0  0999 V2000
   -0.1336   -2.2196    0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -0.1890    0.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4397    1.0314   -0.8279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2270   -0.0077    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642   -0.8479    0.6565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7403    0.1989   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    1.2000    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133    2.0520    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -1.0463    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -0.8996   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    0.7279    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433    1.4991   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -0.7993    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -0.6482   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    0.7980   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    1.6225    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    1.1637    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    2.5932    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    2.8092   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -0.5100   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -1.3205    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -1.9684   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -1.3950   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390   -1.6706   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -0.2985   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    1.2011    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211    1.4919    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    0.0221    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -2.3125   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6973643

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
29 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 4 10 11 hydrophobe
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
006A68CB00000001

> <PUBCHEM_MMFF94_ENERGY>
54.6061

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10440809001234610437
13024252 1 17824549565141244886
137420 1 13879680536542216532
16945 1 18051685839329957073
18185500 45 18339359656645286275
21040471 1 18118406373946220333
21922407 69 15982882105215632210
241688 4 18410565171941954433
2748010 2 18336253583309435341
29004967 10 16878236293818982032
369184 2 18127116486361047090
5084963 1 18200581588009783057
68250623 7 17988643025290596276

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.56
1.86
1.1
0.13
0
-0.15
0.55
0.24
-0.19
0.18
0.18
-0.11
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.894

> <PUBCHEM_SHAPE_VOLUME>
131.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
