COMPND    HMDB0011112
HETATM    1  C1  UNL     1       5.034   0.690   0.427  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.610   0.257   0.441  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.259  -0.934   1.046  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.940  -1.385   1.086  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.329  -2.462   1.587  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.025  -2.372   1.330  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.222  -1.217   0.648  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.521  -0.834   0.228  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.718   0.531   0.111  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.959   0.653  -0.467  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.058   0.708   0.601  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.844   1.805   1.434  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.171  -0.512  -1.381  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.277  -1.291  -0.989  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.879  -1.313  -1.169  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.942  -0.815  -2.042  1.00  0.00           O  
HETATM   17  C11 UNL     1       0.974  -0.609   0.501  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.272   0.583  -0.113  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.598   1.003  -0.136  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.985   2.281  -0.784  1.00  0.00           C  
HETATM   21  H1  UNL     1       5.151   1.775   0.510  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.513   0.262  -0.495  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.549   0.164   1.281  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.011  -1.552   1.510  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.691  -3.125   1.634  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.295  -1.245   0.910  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.068   1.579  -1.083  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.031  -0.211   1.225  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.038   0.805   0.119  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.893   2.095   1.418  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.315  -0.248  -2.435  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.057  -1.796  -0.144  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.048  -2.388  -1.230  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.118   0.167  -2.144  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.493   1.182  -0.570  1.00  0.00           H  
HETATM   36  H16 UNL     1       3.877   2.095  -1.441  1.00  0.00           H  
HETATM   37  H17 UNL     1       2.190   2.684  -1.424  1.00  0.00           H  
HETATM   38  H18 UNL     1       3.331   2.990  -0.001  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   19
CONECT    3    4   24
CONECT    4    5   17   17
CONECT    5    6    6
CONECT    6    7   25
CONECT    7    8   17
CONECT    8    9   15   26
CONECT    9   10
CONECT   10   11   13   27
CONECT   11   12   28   29
CONECT   12   30
CONECT   13   14   15   31
CONECT   14   32
CONECT   15   16   33
CONECT   16   34
CONECT   17   18
CONECT   18   19   19   35
CONECT   19   20
CONECT   20   36   37   38
END