101549
 OpenBabel05082101102D

 40 41  0  0  1  0  0  0  0  0999 V2000
    2.3127   -0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    0.5028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5058   -0.4972    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7158    1.1224    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4455    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535   -0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -0.0081    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9335    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0331    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   -2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374   -0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092    1.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203   -1.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753    1.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9813    1.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    1.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2053   -1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924   -1.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    0.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    1.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    2.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    2.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669   -1.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -2.2394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954   -2.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582   -1.9574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020   -1.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501   -1.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0728   -0.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0672    0.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361    1.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9903    1.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  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  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101549

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
333

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAABAAAAACAAAAAGgAACAAADRSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEgAAIEAOAwPAOgAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropylidene-4,8-dimethyl-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,8-dimethyl-2-propan-2-ylidene-3,3<I>a</I>,4,5,6,8<I>a</I>-hexahydro-1<I>H</I>-azulen-6-ol

>  <PUBCHEM_IUPAC_NAME>
4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropylidene-4,8-dimethyl-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-9(2)12-7-14-10(3)5-13(16)6-11(4)15(14)8-12/h5,11,13-16H,6-8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
INIOTLARNNSXAE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
220.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(C=C(C2C1CC(=C(C)C)C2)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(C=C(C2C1CC(=C(C)C)C2)C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  1  3
2  5  3
3  6  3
4  11  3

$$$$
