108446
 OpenBabel05082101102D

 42 43  0  0  1  0  0  0  0  0999 V2000
    2.5989    1.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    0.0131    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2838   -0.9528    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3060    0.8617    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5690   -0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415   -0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827   -1.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    2.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -0.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833   -0.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -1.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -2.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175    1.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175    2.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    2.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121    2.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    2.9265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    2.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003    0.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619    1.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025    1.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -1.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645   -2.5176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -2.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    1.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    0.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176   -0.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3445    0.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -2.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -2.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196   -2.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  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  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  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
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108446

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
379

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAAAAAAAAGgAACAAADkSAgAACAAAAAgCAAgBAAAAAAAAgAAAACAAAAAgAAAIAAAAAQAAEwAAIAAOAwPAPgAAAAAAAAACAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,3,3,4,5,6-heptamethylbicyclo[2.2.2]oct-5-en-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2,3,3,4,5,6-heptamethyl-2-bicyclo[2.2.2]oct-5-enol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,3,3,4,5,6-heptamethylbicyclo[2.2.2]oct-5-en-2-ol

>  <PUBCHEM_IUPAC_NAME>
1,2,3,3,4,5,6-heptamethylbicyclo[2.2.2]oct-5-en-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3,3,4,5,6-heptamethylbicyclo[2.2.2]oct-5-en-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3,3,4,5,6-heptamethylbicyclo[2.2.2]oct-5-en-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-10-11(2)14(6)9-8-13(10,5)12(3,4)15(14,7)16/h16H,8-9H2,1-7H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JFTZOJLENZMCHP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2(CCC1(C(C2(C)O)(C)C)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2(CCC1(C(C2(C)O)(C)C)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
5  1  3
3  12  3
4  13  3

$$$$
