-OEChem-06231013072D

 19 21  0     0  0  0  0  0  0999 V2000
   17.3105  -13.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3725  -13.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8898  -16.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8691  -12.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3174  -16.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6001  -14.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5967  -14.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1691  -15.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8829  -15.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1656  -14.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8725  -13.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3174  -15.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3794  -15.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0277  -14.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0311  -14.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8863  -14.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7449  -13.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1794  -16.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5829  -12.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
 10 11  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
11202

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C09010

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 82-02-0
LIPIDMAPS: LMPK13110001
KNApSAcK: C00002431
3DMET: B02609

> <PUBCHEM_SUBSTANCE_SYNONYM>
82-02-0
C09010
Khellin

> <PUBCHEM_GENERIC_REGISTRY_NAME>
82-02-0

> <PUBCHEM_XREF_EXT_ID>
C09010

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C09010

> <PUBCHEM_CID_ASSOCIATIONS>
3828  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$