111446
 OpenBabel05082101102D

 40 43  0  0  1  0  0  0  0  0999 V2000
    5.5468   -1.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.6014    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7702   -0.3986    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6362    1.1014    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6362   -0.8986    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7699    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -1.9401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5022    0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.9054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7542   -2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    0.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    1.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -2.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128    0.4937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143    1.1840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128   -0.2909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -1.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -2.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552   -2.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    0.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    0.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942   -0.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -1.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -2.5291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069    2.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    3.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    2.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    2.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    1.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    0.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    0.1378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -0.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -0.9288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  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
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111446

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
360

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAGiAAAAAAAAAwYAAABogAAADAAAAAGgAAAAAAD1SggAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane

>  <PUBCHEM_IUPAC_CAS_NAME>
6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.0<SUP>1,3</SUP>.0<SUP>8,10</SUP>]dodecane

>  <PUBCHEM_IUPAC_NAME>
6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-9-5-6-11-15(16-11)8-7-10-12(13(10,2)3)14(9,15)4/h9-12H,5-8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UYPPHUAQDGUVKN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
220.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C3(C1(C4C(C4(C)C)CC3)C)O2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2C3(C1(C4C(C4(C)C)CC3)C)O2

>  <PUBCHEM_CACTVS_TPSA>
12.5

>  <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>
6

>  <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  16  3
2  6  3
3  12  3
4  8  3
5  9  3
7  11  3

$$$$
