COMPND    HMDB0031812
HETATM    1  C1  UNL     1       6.576   1.113   0.501  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.354   0.573   0.028  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.209   0.123  -1.276  1.00  0.00           C  
HETATM    4  O2  UNL     1       6.236   0.229  -2.007  1.00  0.00           O  
HETATM    5  N1  UNL     1       4.037  -0.421  -1.813  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.826  -0.585  -1.078  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.659  -1.108  -1.555  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.732  -1.115  -0.607  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.605  -1.530  -0.556  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.350  -1.413   0.598  1.00  0.00           C  
HETATM   11  S1  UNL     1      -3.036  -1.944   0.643  1.00  0.00           S  
HETATM   12  O3  UNL     1      -3.391  -2.326   2.093  1.00  0.00           O  
HETATM   13  C7  UNL     1      -4.038  -0.544   0.174  1.00  0.00           C  
HETATM   14  C8  UNL     1      -4.368  -0.308  -1.143  1.00  0.00           C  
HETATM   15  C9  UNL     1      -5.154   0.794  -1.495  1.00  0.00           C  
HETATM   16  C10 UNL     1      -5.620   1.671  -0.542  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.299   1.448   0.780  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.514   0.345   1.115  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.762  -0.877   1.722  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.548  -0.470   1.669  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.299  -0.584   0.516  1.00  0.00           C  
HETATM   22  N3  UNL     1       2.583  -0.267   0.201  1.00  0.00           N  
HETATM   23  H1  UNL     1       7.116   1.509  -0.387  1.00  0.00           H  
HETATM   24  H2  UNL     1       7.220   0.370   0.974  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.360   1.931   1.219  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.042  -0.734  -2.832  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.046  -1.943  -1.432  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.006  -0.990  -1.890  1.00  0.00           H  
HETATM   29  H7  UNL     1      -5.398   0.955  -2.539  1.00  0.00           H  
HETATM   30  H8  UNL     1      -6.226   2.515  -0.834  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.670   2.143   1.521  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.270   0.182   2.152  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.339  -0.776   2.650  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.034  -0.046   2.534  1.00  0.00           H  
HETATM   35  H13 UNL     1       3.259   0.166   0.900  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   26
CONECT    6    7    7   22
CONECT    7    8
CONECT    8    9    9   21
CONECT    9   10   27
CONECT   10   11   19   19
CONECT   11   12   12   13
CONECT   13   14   14   18
CONECT   14   15   28
CONECT   15   16   16   29
CONECT   16   17   30
CONECT   17   18   18   31
CONECT   18   32
CONECT   19   20   33
CONECT   20   21   21   34
CONECT   21   22
CONECT   22   35
END