-OEChem-05171211432D

 32 35  0     1  0  0  0  0  0999 V2000
    4.1730    1.4380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    0.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577    1.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    1.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    2.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237   -0.3758    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4972    0.1388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3717   -0.9889    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6902   -0.0327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4353   -0.8173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.6774   -0.7113    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0492   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -0.2988    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8562   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368    0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    0.4819    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5591    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919    0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353   -0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498   -0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9642   -0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498    0.5262    0.0000 C   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
 24  2  1  6  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  6  0  0  0
  8 10  1  0  0  0  0
  8 15  1  6  0  0  0
  9 10  1  0  0  0  0
  9 14  1  6  0  0  0
 10 16  1  1  0  0  0
 11 18  1  0  0  0  0
 11 20  1  6  0  0  0
 12 19  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  1  0  0  0
 21 24  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>
104247774

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEMBL

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEMBL1231592

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHEBI:41321
CHEMBL1231592

> <PUBCHEM_XREF_EXT_ID>
CHEMBL1231592

> <PUBCHEM_EXT_DATASOURCE_URL>
https://www.ebi.ac.uk/chembldb

> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.ebi.ac.uk/chembldb/index.php/compound/inspect/CHEMBL1231592

> <PUBCHEM_CID_ASSOCIATIONS>
65076  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  16  5
11  20  6
24  2  6
20  27  5
6  22  6
7  23  6
8  15  6
9  14  6

$$$$