-OEChem-08271216082D

 18 20  0     1  0  0  0  0  0999 V2000
   15.2359  -18.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2359  -21.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3806  -20.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5252  -20.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5252  -19.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9507  -19.2217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.2359  -20.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9507  -20.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6614  -18.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8103  -20.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8103  -18.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0954  -20.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0954  -19.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3764  -19.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6614  -17.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0913  -18.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3764  -17.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0913  -17.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
103469342

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEMBL

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEMBL195033

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHEBI:34471
CHEMBL195033

> <PUBCHEM_XREF_EXT_ID>
CHEMBL195033

> <PUBCHEM_EXT_DATASOURCE_URL>
https://www.ebi.ac.uk/chembldb

> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.ebi.ac.uk/chembldb/index.php/compound/inspect/CHEMBL195033

> <PUBCHEM_CID_ASSOCIATIONS>
2734580  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$