-OEChem-03091113232D

 28 28  0     0  0  0  0  0  0999 V2000
   -3.9005    5.2525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002    6.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    5.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    6.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    3.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647    1.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    0.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    1.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    1.9795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -0.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -0.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    3.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    2.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    0.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    0.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -1.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -1.9795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654    3.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    2.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009    7.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
104250600

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEMBL

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEMBL1234443

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHEBI:39076
CHEMBL1234443

> <PUBCHEM_XREF_EXT_ID>
CHEMBL1234443

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.ebi.ac.uk/chembldb/index.php/compound/inspect/CHEMBL1234443

> <PUBCHEM_CID_ASSOCIATIONS>
70807  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$