-OEChem-10311114433D

 10 10  0     0  0  0  0  0  0999 V2000
    3.5804    2.0678   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    4.1528    0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.3889   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    2.0866    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    0.0020   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.3725    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.6879   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    3.5543    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076   -0.7531   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  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>
8001626

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
20039698

> <PUBCHEM_SUBSTANCE_SYNONYM>
InChI=1/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H

> <PUBCHEM_XREF_EXT_ID>
20039698

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/20039698

> <PUBCHEM_CID_ASSOCIATIONS>
522777  1

> <PUBCHEM_CONFORMER_ID>
007A185A00020001

> <PUBCHEM_COORDINATE_TYPE>
2
3
4

$$$$