-OEChem-02171214072D

 40 43  0     1  0  0  0  0  0999 V2000
    7.1543    2.5058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.2965    3.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7418    3.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8687    2.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109    2.0933    0.0000 N   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
    0.4405    1.4540    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
   -0.2739   -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
    2.1531    2.0933    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
    2.8676    2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821    2.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    2.0933    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
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 35  1  0  0  0  0
 16  2  1  6  0  0  0
 18  3  1  6  0  0  0
 28  4  1  6  0  0  0
  5 33  2  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 36  1  1  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 37  1  6  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  6  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  1  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  1  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 39  1  6  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 26  1  0  0  0  0
 17 40  1  1  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
14717827

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:28865

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 24-taurine
CHEBI:28865
N-choloyltaurine
cholic acid taurine conjugate

> <PUBCHEM_XREF_EXT_ID>
CHEBI:28865

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28865

> <PUBCHEM_CID_ASSOCIATIONS>
6675  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  36  5
11  37  6
12  38  6
13  25  5
14  27  5
15  39  6
17  40  5
16  2  6
24  31  6
18  3  6
28  4  6

$$$$