-OEChem-01131113502D

 31 35  0     1  0  0  0  0  0999 V2000
   17.8008   -1.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0305    1.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7967    2.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209   -2.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2503    2.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0061   -1.4671    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.2964   -1.0482    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7240   -1.0611    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7321   -0.2361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5744   -1.4542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5663   -2.2792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0223    0.1829    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.3046   -0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5206    0.0094    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9980   -2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5049   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2802   -2.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9995   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8647   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8250    0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7810    0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8485   -2.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5825   -0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1387   -2.2663    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.1468   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5694    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3020    1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5775    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0186   -0.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3320   -1.8719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5657   -3.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
 12  2  1  1  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
 24  4  1  1  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  1  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  1  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 11 31  1  1  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  1  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
103333480

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEMBL

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEMBL1153

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHEBI:42098
CHEMBL1153

> <PUBCHEM_XREF_EXT_ID>
CHEMBL1153

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.ebi.ac.uk/chembldb/index.php/compound/inspect/CHEMBL1153

> <PUBCHEM_CID_ASSOCIATIONS>
15478  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
10  23  5
11  31  5
14  21  5
12  2  5
24  4  5
6  29  5
7  30  6
9  20  5

$$$$