-OEChem-03091113222D

 12 11  0     0  0  0  0  0  0999 V2000
    2.6000    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -0.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338    0.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    1.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    0.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    1.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -2.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
104247826

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEMBL

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEMBL1231644

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHEBI:48765
CHEMBL1231644

> <PUBCHEM_XREF_EXT_ID>
CHEMBL1231644

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.ebi.ac.uk/chembldb/index.php/compound/inspect/CHEMBL1231644

> <PUBCHEM_CID_ASSOCIATIONS>
2513  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$