COMPND    HMDB0014408
HETATM    1  C1  UNL     1       4.007   2.194   0.177  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.799   1.471   0.685  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.726   1.952   1.299  1.00  0.00           N  
HETATM    4  O1  UNL     1       0.918   0.978   1.567  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.412  -0.157   1.153  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.861  -1.474   1.241  1.00  0.00           N  
HETATM    7  S1  UNL     1      -0.142  -2.111  -0.003  1.00  0.00           S  
HETATM    8  O2  UNL     1       0.601  -2.133  -1.313  1.00  0.00           O  
HETATM    9  O3  UNL     1      -0.512  -3.517   0.359  1.00  0.00           O  
HETATM   10  C4  UNL     1      -1.580  -1.089  -0.132  1.00  0.00           C  
HETATM   11  C5  UNL     1      -1.624   0.001  -0.969  1.00  0.00           C  
HETATM   12  C6  UNL     1      -2.737   0.814  -1.087  1.00  0.00           C  
HETATM   13  C7  UNL     1      -3.854   0.525  -0.337  1.00  0.00           C  
HETATM   14  N3  UNL     1      -5.001   1.357  -0.454  1.00  0.00           N  
HETATM   15  C8  UNL     1      -3.835  -0.561   0.509  1.00  0.00           C  
HETATM   16  C9  UNL     1      -2.719  -1.365   0.618  1.00  0.00           C  
HETATM   17  C10 UNL     1       2.627   0.124   0.577  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.550  -0.887  -0.037  1.00  0.00           C  
HETATM   19  H1  UNL     1       3.760   3.229  -0.129  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.449   1.639  -0.650  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.729   2.256   1.020  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.064  -2.070   2.070  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.753   0.219  -1.549  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.784   1.673  -1.742  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.928   2.379  -0.654  1.00  0.00           H  
HETATM   26  H8  UNL     1      -5.978   0.972  -0.343  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.733  -0.757   1.084  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.700  -2.217   1.280  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.514  -1.839   0.535  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.256  -1.069  -1.073  1.00  0.00           H  
HETATM   31  H13 UNL     1       4.609  -0.538   0.035  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   17
CONECT    3    4
CONECT    4    5
CONECT    5    6   17   17
CONECT    6    7   22
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   11   16
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   15
CONECT   14   25   26
CONECT   15   16   16   27
CONECT   16   28
CONECT   17   18
CONECT   18   29   30   31
END