-OEChem-10181014492D

 27 30  0     1  0  0  0  0  0999 V2000
   17.1962  -19.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9176  -26.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8186  -20.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9797  -24.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.1922  -23.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.7673  -23.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.1922  -22.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.5549  -24.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.4046  -21.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.7673  -22.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9797  -25.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9797  -21.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6170  -23.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5549  -25.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6170  -22.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7673  -26.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3424  -23.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1922  -21.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4046  -20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5549  -23.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3424  -26.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1300  -24.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1300  -25.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.6211  -19.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9797  -23.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2762  -25.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7673  -25.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  1  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  1  0  0  0
  9 15  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
7845

> <PUBCHEM_SUBSTANCE_VERSION>
7

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C05485

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 1164-98-3
ChEBI: 28043
3DMET: B05059
Is a reactant or product of enzyme EC 1.1.1.145
Is a reactant or product of enzyme EC 1.14.99.10
Is a reactant or product of enzyme EC 5.3.3.1

> <PUBCHEM_SUBSTANCE_SYNONYM>
1164-98-3
21-Hydroxypregnenolone
C05485

> <PUBCHEM_GENERIC_REGISTRY_NAME>
1164-98-3

> <PUBCHEM_XREF_EXT_ID>
C05485

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C05485

> <PUBCHEM_CID_ASSOCIATIONS>
150891  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
4  25  5
5  26  6
6  27  6
7  18  5
8  20  5
9  19  5

$$$$