NMPC 1413-Pinene -2- ol (22013424)
  -OEChem-12162310403D

 27 28  0     1  0  0  0  0  0999 V2000
    1.6884    1.7106    0.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    0.3109    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -1.2069    0.1669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0334    0.2178   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    0.3380   -0.1236 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1333   -1.5488    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -0.9731   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -0.3962    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258    0.6674   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    1.1628    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.2825   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -1.8767    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -2.4723    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -1.7409    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -1.7483   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    0.3143    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -0.8167    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    0.4650   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    1.7318   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    0.1100   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    1.6541    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    0.5777    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    1.9752    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -0.1467   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -1.3539   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    0.2068   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    1.7595    0.6289 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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22013424

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
15 0.15
2 0.14
27 0.4
3 0.14
4 -0.3
5 0.45
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
014FE5F000000001

> <PUBCHEM_MMFF94_ENERGY>
73.8915

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16444719753918384711
13024252 1 17826792839212732448
137420 1 8161244822631290767
14713566 1 18271799116493599126
15557651 10 18116174193448327717
16945 1 18271534108389787886
19837323 101 17559978608770918041
20653085 51 17559138530421496968
21040471 1 17749384896945055926
369184 2 18042676385386125752
5084963 1 18261970616507489605
528886 8 17630617725408244213

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.81
1.46
1.39
0.06
0.08
-0.11
-0.83
0.63
0.07
-0.33
-0.02
0.15
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
460.709

> <PUBCHEM_SHAPE_VOLUME>
129.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
