-OEChem-01131113492D

 10 10  0     0  0  0  0  0  0999 V2000
    6.7304   -7.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -5.6671    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7304   -5.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929   -6.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179   -6.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804   -5.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804   -7.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -6.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -7.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -4.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_SUBSTANCE_ID>
103268845

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEMBL

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEMBL71733

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHEBI:16797
CHEMBL71733

> <PUBCHEM_XREF_EXT_ID>
CHEMBL71733

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.ebi.ac.uk/chembldb/index.php/compound/inspect/CHEMBL71733

> <PUBCHEM_CID_ASSOCIATIONS>
457  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$