-OEChem-02281210082D

 34 37  0     1  0  0  0  0  0999 V2000
    9.8167    5.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6636   10.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2874    9.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    6.7463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0118    7.1967    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4520    7.1967    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0118    8.0972    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6721    6.7463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7918    8.5476    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6721    5.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2320    5.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4520    8.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    7.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    8.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    8.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7918    9.2680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4520    5.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8922    7.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0118    8.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8922    5.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    7.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    5.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1123    6.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4158    9.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0584    9.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0397    9.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6636    9.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    7.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0118    6.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350    6.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2969    8.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    5.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7918   10.0362    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 19  1  0  0  0  0
  9 22  1  1  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 32  1  6  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 33  1  1  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  6  0  0  0
 17 34  1  1  0  0  0
 19 24  1  0  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>
7850920

> <PUBCHEM_SUBSTANCE_VERSION>
9

> <PUBCHEM_EXT_DATASOURCE_NAME>
LipidMAPS

> <PUBCHEM_EXT_DATASOURCE_REGID>
LMST04010032

> <PUBCHEM_SUBSTANCE_SYNONYM>
3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid
Chenodeoxycholic Acid
LMST04010032

> <PUBCHEM_XREF_EXT_ID>
LMST04010032

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.lipidmaps.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.lipidmaps.org/data/LMSDRecord.php?LM_ID=LMST04010032

> <PUBCHEM_CID_ASSOCIATIONS>
10133  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
10  32  6
11  33  5
17  26  6
17  34  5
23  2  6
5  29  5
6  30  6
7  31  6
8  20  5
9  22  5

$$$$