-OEChem-05171211432D

 36 39  0     1  0  0  0  0  0999 V2000
   -3.6291   -2.9068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -2.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541   -2.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -2.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -3.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -0.4151    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0279   -0.8118    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6718    0.3930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7587   -0.4151    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4565    0.6494    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4736   -0.8118    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4565   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    0.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    1.4968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7587   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -1.6509    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1710    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -1.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -1.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    1.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
 25  2  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  1  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  6  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 36  1  6  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  1  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 16 23  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  6  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
26697293

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:41321

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHEBI:41321

> <PUBCHEM_XREF_EXT_ID>
CHEBI:41321

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41321

> <PUBCHEM_CID_ASSOCIATIONS>
65076  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  36  6
11  22  5
18  27  6
25  2  5
6  33  6
7  34  5
8  20  5
9  35  6

$$$$