-OEChem-01131113502D

 28 32  0     1  0  0  0  0  0999 V2000
    2.3487   -0.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    3.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    6.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -2.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    7.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    1.7885    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0440    0.3467    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4380    0.3285    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3032    2.5367    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8030    2.5185    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5625    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    1.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -1.8250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2951    4.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   -2.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    4.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    4.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -1.8432    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0172    6.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
 11  2  1  1  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
 27  4  1  1  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  6  0  0  0
  9 12  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 10 17  1  1  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 16 20  1  6  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
47870980

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemBank

> <PUBCHEM_EXT_DATASOURCE_REGID>
Prestwick3_000883

> <PUBCHEM_SUBSTANCE_SYNONYM>
Prestwick3_000883

> <PUBCHEM_XREF_EXT_ID>
Prestwick3_000883

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chembank.broad.harvard.edu/chemistry/viewMolecule.htm?cbid=3187897

> <PUBCHEM_CID_ASSOCIATIONS>
15478  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
7  1  5
10  17  5
12  22  5
16  20  6
17  24  1
11  2  5
27  4  5
6  19  5
8  18  6
9  14  5

$$$$