COMPND    HMDB0001173
HETATM    1  C1  UNL     1       4.463   1.133   1.383  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.470  -0.600   0.934  1.00  0.00           S  
HETATM    3  C2  UNL     1       2.865  -1.376   0.828  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.064  -0.927  -0.338  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.809  -1.572  -0.359  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.028  -0.883  -1.250  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.374  -0.936  -0.938  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.268  -1.824  -1.395  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.494  -1.577  -0.897  1.00  0.00           N  
HETATM   10  C6  UNL     1      -3.366  -0.497  -0.100  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.244   0.227   0.677  1.00  0.00           C  
HETATM   12  N3  UNL     1      -5.610  -0.153   0.728  1.00  0.00           N  
HETATM   13  N4  UNL     1      -3.793   1.282   1.375  1.00  0.00           N  
HETATM   14  C8  UNL     1      -2.508   1.627   1.317  1.00  0.00           C  
HETATM   15  N5  UNL     1      -1.645   0.939   0.571  1.00  0.00           N  
HETATM   16  C9  UNL     1      -2.049  -0.111  -0.134  1.00  0.00           C  
HETATM   17  C10 UNL     1       0.567   0.483  -1.410  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.201   0.598  -2.667  1.00  0.00           O  
HETATM   19  C11 UNL     1       1.690   0.514  -0.396  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.740   1.317  -0.864  1.00  0.00           O  
HETATM   21  H1  UNL     1       4.958   1.756   0.592  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.144   1.301   2.283  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.501   1.540   1.706  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.052  -2.488   0.730  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.311  -1.283   1.794  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.592  -1.150  -1.313  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.142  -1.435  -2.234  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.076  -2.649  -2.077  1.00  0.00           H  
HETATM   29  H9  UNL     1      -6.316   0.313   0.113  1.00  0.00           H  
HETATM   30  H10 UNL     1      -5.906  -0.905   1.388  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.194   2.501   1.910  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.160   1.298  -1.259  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.551   0.463  -3.399  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.348   0.829   0.612  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.509   2.246  -0.551  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4   24   25
CONECT    4    5   19   26
CONECT    5    6
CONECT    6    7   17   27
CONECT    7    8   16
CONECT    8    9    9   28
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   13
CONECT   12   29   30
CONECT   13   14   14
CONECT   14   15   31
CONECT   15   16   16
CONECT   17   18   19   32
CONECT   18   33
CONECT   19   20   34
CONECT   20   35
END