-OEChem-02171214072D

 40 43  0     1  0  0  0  0  0999 V2000
    4.1167    3.4833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    0.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083   -2.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    1.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    4.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    2.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917    4.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    3.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -1.7375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2208   -1.3292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.6583   -1.3167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2208   -0.5042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3708   -1.7292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5667   -0.2625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9208   -0.0875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3708   -2.5542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9458   -2.5542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.6458   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    0.5625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2208    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -2.5542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.7833   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792    3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -0.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -2.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -2.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -0.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -3.3750    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>
103512877

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEMBL

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEMBL224867

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHEBI:28865
CHEMBL224867
TAUROCHOLATE

> <PUBCHEM_XREF_EXT_ID>
CHEMBL224867

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.ebi.ac.uk/chembldb/index.php/compound/inspect/CHEMBL224867

> <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

$$$$