93639
 OpenBabel05082101102D

 50 53  0  0  1  0  0  0  0  0999 V2000
    5.6293    0.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728    1.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -0.3284    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7853    0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8750   -1.3700    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6538   -0.3127    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9423   -1.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751   -1.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313    1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054    1.8378    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5828    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078    1.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5954    2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    0.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -1.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -2.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -2.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960   -1.9334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836   -1.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    0.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    1.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553    0.9417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -1.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6783   -0.5553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2013    0.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    0.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   -0.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    0.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    1.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    0.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    2.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    2.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -2.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -3.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -3.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -3.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647   -3.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -2.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887    2.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7752    3.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020    2.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  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
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93639

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
431

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAASAAAAA0YIAABIAAAADQAAAAGgAAAAAAD0SggAICCAAABAAAAAAAAAAAAAAAAAAAAAAAAAARAAIAAAAiAAAEAAAGAAGA4PwPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5,5,9,13-tetramethyl-14,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecane

>  <PUBCHEM_IUPAC_CAS_NAME>
5,5,9,13-tetramethyl-14,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5,5,9,13-tetramethyl-14,16-dioxatetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadecane

>  <PUBCHEM_IUPAC_NAME>
5,5,9,13-tetramethyl-14,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,5,9,13-tetramethyl-14,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,5,9,13-tetramethyl-14,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O2/c1-15(2)8-5-9-16(3)13(15)7-11-18-12-19-17(4,20-18)10-6-14(16)18/h13-14H,5-12H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PHNCACYNYORRNS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.7

>  <PUBCHEM_EXACT_MASS>
278.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
278.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC2(C1CCC34C2CCC(O3)(OC4)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCCC2(C1CCC34C2CCC(O3)(OC4)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
13  20  3
3  16  3
4  11  3
5  8  3
6  9  3

$$$$
