75695
 OpenBabel05082101102D

 47 47  0  0  0  0  0  0  0  0999 V2000
    4.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75695

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
168

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAAAAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexadecanone

>  <PUBCHEM_IUPAC_CAS_NAME>
cyclohexadecanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
cyclohexadecanone

>  <PUBCHEM_IUPAC_NAME>
cyclohexadecanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexadecanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexadecanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H30O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h1-15H2

>  <PUBCHEM_IUPAC_INCHIKEY>
LXJDKGYSHYYKFJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.4

>  <PUBCHEM_EXACT_MASS>
238.229666

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H30O

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.41

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCCCCCC(=O)CCCCCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCCCCCC(=O)CCCCCCC1

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.229666

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
