-OEChem-04131210272D

  9  8  0     0  0  0  0  0  0999 V2000
    2.4542   -2.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667   -0.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3042    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  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
103429949

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEMBL

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEMBL169176

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHEMBL169176

> <PUBCHEM_XREF_EXT_ID>
CHEMBL169176

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.ebi.ac.uk/chembldb/index.php/compound/inspect/CHEMBL169176

> <PUBCHEM_CID_ASSOCIATIONS>
8868  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$