529438
 OpenBabel05082101102D

 39 41  0  0  1  0  0  0  0  0999 V2000
    4.9648    1.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698   -1.5306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2278   -0.5909    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9426   -0.9385    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2014    0.0274    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4648    1.0100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7849   -2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2142   -1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330   -0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914   -1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -2.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    0.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161    0.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    1.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857   -2.6149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -2.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -0.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -0.5213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8297   -2.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6552   -2.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2408   -0.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6140    0.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3290   -1.6238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5438   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0848   -1.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233   -2.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826   -2.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -0.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040   -1.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.9043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -2.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -2.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161   -2.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    2.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 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 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529438

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
283

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAABgAYAAAAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAAAAAAQAABAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4,4-trimethyltricyclo[5.3.1.02,6]undecan-11-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1,4,4-trimethyl-11-tricyclo[5.3.1.02,6]undecanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,4,4-trimethyltricyclo[5.3.1.0<SUP>2,6</SUP>]undecan-11-ol

>  <PUBCHEM_IUPAC_NAME>
1,4,4-trimethyltricyclo[5.3.1.02,6]undecan-11-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4,4-trimethyltricyclo[5.3.1.02,6]undecan-11-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4,4-trimethyltricyclo[5.3.1.02,6]undecan-11-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24O/c1-13(2)7-10-9-5-4-6-14(3,12(9)15)11(10)8-13/h9-12,15H,4-8H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GKUUOBPAWXVPEB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
208.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2C3CCCC(C2C1)(C3O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2C3CCCC(C2C1)(C3O)C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
6  1  3
2  7  3
3  8  3
4  13  3
5  11  3

$$$$
