-OEChem-06111213162D

  5  4  0     0  0  0  0  0  0999 V2000
   35.0000   10.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0000   20.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0000   20.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.0000   10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
10336527

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST

> <PUBCHEM_EXT_DATASOURCE_REGID>
3413005147

> <PUBCHEM_SUBSTANCE_SYNONYM>
Butanal
Butyraldehyde

> <PUBCHEM_XREF_EXT_ID>
3413005147

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nist.gov/srd/nist1a.htm

> <PUBCHEM_CID_ASSOCIATIONS>
261  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$