-OEChem-01131113502D

 32 36  0     1  0  0  0  0  0999 V2000
    1.3266   -0.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    2.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    3.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    4.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    0.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6121   -0.0250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3266    1.2125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1023    0.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8168   -0.0250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1112    1.4675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6121    1.6250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8168   -0.8500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1023    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -0.8500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2457   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    2.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    2.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    3.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -0.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    1.6810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -1.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
 12  2  1  1  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
 24  4  1  1  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  6  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  1  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 31  1  6  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 13 32  1  1  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26697277

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:42098

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHEBI:42098

> <PUBCHEM_XREF_EXT_ID>
CHEBI:42098

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42098

> <PUBCHEM_CID_ASSOCIATIONS>
15478  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
6  1  5
10  23  5
11  31  6
13  32  5
12  2  5
24  4  5
7  29  5
8  20  5
9  30  6

$$$$