61014
 OpenBabel05082101102D

 45 45  0  0  0  0  0  0  0  0999 V2000
    4.7095   -2.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1453   -0.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -3.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4147    0.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6925   -2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5427   -1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    3.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    2.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    2.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    1.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512    3.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    2.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    1.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    0.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    3.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    2.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    0.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    2.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156    2.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -0.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -0.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998    2.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    1.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -1.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -1.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175    0.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7304    0.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598   -2.7455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685   -1.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6378   -2.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250   -1.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61014

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
237

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAIACAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAEAAACAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-dioxacycloheptadecane-5,17-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1,4-dioxacycloheptadecane-5,17-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dioxacycloheptadecane-5,17-dione

>  <PUBCHEM_IUPAC_NAME>
1,4-dioxacycloheptadecane-5,17-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-dioxacycloheptadecane-5,17-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-dioxacycloheptadecane-5,17-quinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2

>  <PUBCHEM_IUPAC_INCHIKEY>
XRHCAGNSDHCHFJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.2

>  <PUBCHEM_EXACT_MASS>
270.183109

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
270.36

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCCCC(=O)OCCOC(=O)CCCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCCCC(=O)OCCOC(=O)CCCCC1

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.183109

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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

$$$$
