-OEChem-03261011582D

 21 23  0     0  0  0  0  0  0999 V2000
   17.6791  -14.1749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8500  -14.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5041  -14.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6750  -13.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2500  -14.1749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9698  -15.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6861  -15.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9663  -16.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2578  -14.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3988  -15.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6790  -16.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2578  -16.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5416  -15.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3952  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5416  -16.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5333  -13.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322  -12.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8177  -14.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8155  -12.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1011  -13.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1000  -12.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
13501

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C11326

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 82-76-8
ChEBI: 39708
PDB-CCD: 2AN

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Anilino-8-naphthalenesulfonate
8-Anilino-1-naphthalene sulfonic acid
82-76-8
ANS
C11326

> <PUBCHEM_GENERIC_REGISTRY_NAME>
82-76-8

> <PUBCHEM_XREF_EXT_ID>
C11326

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C11326

> <PUBCHEM_CID_ASSOCIATIONS>
1369  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$