-OEChem-02281210082D

 33 36  0     1  0  0  0  0  0999 V2000
    1.1550   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    3.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    2.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.1960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1550    0.2165    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2739    0.2165    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1550    1.0415    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9884   -0.1960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9396    1.2964    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9884   -1.0210    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4405   -1.0210    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2739    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    2.1214    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1550    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.0210    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.4173   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    0.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 23  2  1  6  0  0  0
  3 28  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  1  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  6  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  6  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  1  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  1  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  6  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 33  1  1  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
8145528

> <PUBCHEM_SUBSTANCE_VERSION>
7

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:16755

> <PUBCHEM_SUBSTANCE_SYNONYM>
3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid
7alpha-hydroxylithocholic acid
CDCA
CHEBI:16755
Chenix
anthropodeoxycholic acid
anthropodesoxycholic acid
chenic acid
gallodesoxycholic acid

> <PUBCHEM_XREF_EXT_ID>
CHEBI:16755

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16755

> <PUBCHEM_CID_ASSOCIATIONS>
10133  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
10  32  6
11  33  5
19  26  6
23  2  6
5  29  5
6  30  6
7  31  6
8  20  5
9  22  5

$$$$