-OEChem-10281115202D

 21 22  0     1  0  0  0  0  0999 V2000
    4.4530   -2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685   -3.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9173   -7.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374   -5.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -4.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -4.6579    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929   -3.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699   -6.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5396   -6.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  2  0  0  0  0
  3 17  1  0  0  0  0
  4 21  2  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  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>
47997764

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemBank

> <PUBCHEM_EXT_DATASOURCE_REGID>
Oprea1_750352

> <PUBCHEM_SUBSTANCE_SYNONYM>
Oprea1_750352

> <PUBCHEM_XREF_EXT_ID>
Oprea1_750352

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chembank.broad.harvard.edu

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chembank.broad.harvard.edu/chemistry/viewMolecule.htm?cbid=1613702

> <PUBCHEM_CID_ASSOCIATIONS>
4656408  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$