77226
 OpenBabel05082101102D

 50 50  0  0  0  0  0  0  0  0999 V2000
    4.7095   -3.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095    3.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    3.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    2.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    2.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190    0.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1453   -0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5427   -1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6925   -2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512    3.7689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    2.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    3.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    2.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    3.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    2.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    3.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156    2.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    2.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    1.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998    2.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    1.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    1.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    1.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175    1.0799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7304    1.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    0.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9020   -0.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016    0.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -0.6135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -0.4134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553   -1.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -0.4134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -1.6390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -1.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6378   -2.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250   -1.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205   -2.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -1.4360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598   -2.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685   -1.4360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77226

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
178

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAAAAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cycloheptadecanone

>  <PUBCHEM_IUPAC_CAS_NAME>
cycloheptadecanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
cycloheptadecanone

>  <PUBCHEM_IUPAC_NAME>
cycloheptadecanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cycloheptadecanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cycloheptadecanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H32O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-16H2

>  <PUBCHEM_IUPAC_INCHIKEY>
KBQDZEMXPBDNGH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.9

>  <PUBCHEM_EXACT_MASS>
252.245316

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H32O

>  <PUBCHEM_MOLECULAR_WEIGHT>
252.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCCCCCCC(=O)CCCCCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCCCCCCC(=O)CCCCCCC1

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.245316

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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

$$$$
