COMPND    HMDB0015621
HETATM    1  C1  UNL     1      -3.447  -2.784   0.979  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.555  -1.724   1.077  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.318  -0.794   0.083  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.404   0.227   0.288  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.113   1.183  -0.642  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.211   2.247  -0.482  1.00  0.00           N  
HETATM    7  S1  UNL     1       0.769   2.568   0.887  1.00  0.00           S  
HETATM    8  O2  UNL     1       1.536   3.869   0.685  1.00  0.00           O  
HETATM    9  O3  UNL     1      -0.102   2.795   2.094  1.00  0.00           O  
HETATM   10  C5  UNL     1       1.889   1.255   1.155  1.00  0.00           C  
HETATM   11  C6  UNL     1       3.045   1.145   0.370  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.982   0.164   0.531  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.809  -0.787   1.514  1.00  0.00           C  
HETATM   14  N2  UNL     1       4.805  -1.788   1.648  1.00  0.00           N  
HETATM   15  C9  UNL     1       2.684  -0.724   2.317  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.748   0.292   2.125  1.00  0.00           C  
HETATM   17  N3  UNL     1      -1.787   1.087  -1.823  1.00  0.00           N  
HETATM   18  C11 UNL     1      -2.665   0.123  -2.046  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.345   0.047  -3.274  1.00  0.00           O  
HETATM   20  C12 UNL     1      -3.069   1.016  -4.252  1.00  0.00           C  
HETATM   21  N4  UNL     1      -2.943  -0.826  -1.104  1.00  0.00           N  
HETATM   22  H1  UNL     1      -4.487  -2.541   1.279  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.139  -3.688   1.529  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.492  -3.085  -0.104  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.926   0.247   1.237  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.120   2.930  -1.291  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.160   1.905  -0.398  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.860   0.142  -0.120  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.380  -1.793   2.516  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.985  -2.512   0.919  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.541  -1.461   3.086  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.882   0.328   2.764  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.291   0.600  -4.930  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.000   1.233  -4.813  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.658   1.952  -3.802  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   25
CONECT    5    6   17   17
CONECT    6    7   26
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   11   16
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14   15
CONECT   14   29   30
CONECT   15   16   16   31
CONECT   16   32
CONECT   17   18
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   33   34   35
END