-OEChem-03101014052D

 12 11  0     0  0  0  0  0  0999 V2000
   -1.4425    1.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -1.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220   -1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    0.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.0643    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>
24890769

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
A3412_SIGMA

> <PUBCHEM_SUBSTANCE_SYNONYM>
A3412_SIGMA
cis-Aconitic acid
cis-Propene-1,2,3-tricarboxylic acid

> <PUBCHEM_XREF_EXT_ID>
A3412_SIGMA

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com?cm_mmc=PubChem-_-public%20database-_-products-_-products

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/SIGMA/A3412?cm_mmc=PubChem-_-public%20database-_-products-_-products

> <PUBCHEM_CID_ASSOCIATIONS>
643757  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$