-OEChem-03101014052D

 12 11  0     0  0  0  0  0  0999 V2000
   35.0000   40.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   70.0000   40.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0000   30.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   87.0000   30.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  104.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.0000   10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.0000   30.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0000   10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   87.0000   10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
10521733

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST Chemistry WebBook

> <PUBCHEM_EXT_DATASOURCE_REGID>
3762505778

> <PUBCHEM_SUBSTANCE_SYNONYM>
(E)-1-Propene-1,2,3-tricarboxylic acid
trans-Aconitic acid

> <PUBCHEM_XREF_EXT_ID>
3762505778

> <PUBCHEM_EXT_DATASOURCE_URL>
http://webbook.nist.gov/chemistry/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://webbook.nist.gov/cgi/cbook.cgi?ID=C4023658

> <PUBCHEM_CID_ASSOCIATIONS>
643757  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$