-OEChem-08271216092D

 29 32  0     1  0  0  0  0  0999 V2000
   10.6665   -6.9077    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6366   -4.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653   -4.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1383   -3.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202   -7.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2817   -4.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0691   -6.0827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3678   -6.4952    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6665   -6.0827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0691   -5.2577    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8528   -5.0102    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9653   -6.4952    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6665   -5.2577    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3678   -4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8528   -6.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3678   -7.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653   -7.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3478   -5.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8528   -4.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0691   -4.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6665   -7.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227   -6.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653   -5.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227   -7.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215   -7.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5673   -3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0691   -6.9077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3678   -5.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 11  2  1  6  0  0  0
 13  3  1  1  0  0  0
  4 19  2  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  1  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  1  0  0  0
 11 18  1  0  0  0  0
 11 19  1  1  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  2  0  0  0  0
 19 27  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
56352851

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:50885

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHEBI:50885

> <PUBCHEM_XREF_EXT_ID>
CHEBI:50885

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50885

> <PUBCHEM_CID_ASSOCIATIONS>
31378  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  20  5
11  19  5
12  23  5
11  2  6
13  3  5
7  28  6
8  29  5

$$$$