-OEChem-05191010092D

  9  8  0     0  0  0  0  0  0999 V2000
   86.0000   21.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   69.0000   50.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   30.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.0000   20.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.0000   31.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0000   30.0000    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
   52.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
10524186

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST Chemistry WebBook

> <PUBCHEM_EXT_DATASOURCE_REGID>
1473579925

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Butenedioic acid, 2-methyl-, (E)-
Mesaconic acid

> <PUBCHEM_XREF_EXT_ID>
1473579925

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://webbook.nist.gov/cgi/cbook.cgi?InChI=InChI%3D1/C5H6O4/c1-3%285%288%299%292-4%286%297/h2H%2C1H3%2C%28H%2C6%2C7%29%28H%2C8%2C9%29/b3-2%2B%0A

> <PUBCHEM_CID_ASSOCIATIONS>
638129  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$