-OEChem-11021116142D

  8  8  0     0  0  0  0  0  0999 V2000
    4.3578  -11.8129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273  -10.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787  -11.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100  -11.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404  -11.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980  -10.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610  -11.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251  -10.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
117645999

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
BindingDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
50324678

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHEBI:788749

> <PUBCHEM_XREF_EXT_ID>
50324678

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.bindingDB.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50324678

> <PUBCHEM_CID_ASSOCIATIONS>
10700  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$