10409
 OpenBabel05082101102D

 44 44  0  0  0  0  0  0  0  0999 V2000
    4.3917   -2.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782    2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052    2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744    1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698   -1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -1.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    3.4534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    2.2721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    3.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    2.2721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    3.0915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    1.9703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    2.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408    1.9703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    2.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0929    1.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    1.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    1.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    0.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    0.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    0.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -0.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942   -0.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0606   -0.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892   -0.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -1.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653   -0.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3288   -1.6845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -0.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -1.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -1.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   -2.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1177   -1.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10409

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
156

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAAAAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclopentadecanone

>  <PUBCHEM_IUPAC_CAS_NAME>
cyclopentadecanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
cyclopentadecanone

>  <PUBCHEM_IUPAC_NAME>
cyclopentadecanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclopentadecanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclopentadecanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H28O/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h1-14H2

>  <PUBCHEM_IUPAC_INCHIKEY>
OSOIQJGOYGSIMF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.8

>  <PUBCHEM_EXACT_MASS>
224.214016

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H28O

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.38

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCCCCCC(=O)CCCCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCCCCCC(=O)CCCCCC1

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.214016

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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

$$$$
