COMPND    HMDB0028770
HETATM    1  N1  UNL     1       2.766   0.767   1.997  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.811   0.260   0.820  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.922   0.499   0.044  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.708  -0.547   0.330  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.931   0.019  -0.829  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.098  -0.969  -1.109  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.212  -1.065  -0.562  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.064  -2.095  -0.979  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.694  -0.167   0.495  1.00  0.00           C  
HETATM   10  N3  UNL     1      -1.967  -0.957   1.675  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.957   0.498  -0.035  1.00  0.00           C  
HETATM   12  S1  UNL     1      -3.675   1.641   1.157  1.00  0.00           S  
HETATM   13  C7  UNL     1       1.768   0.225  -2.046  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.556  -0.525  -3.031  1.00  0.00           O  
HETATM   15  O4  UNL     1       2.747   1.190  -2.137  1.00  0.00           O  
HETATM   16  H1  UNL     1       1.927   0.586   2.582  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.390   1.394   0.114  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.031  -1.569   0.024  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.941  -0.726   1.141  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.449   0.986  -0.539  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.820  -3.026  -0.639  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.994   0.628   0.802  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.506  -1.889   1.660  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.962  -0.971   1.944  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.656   1.063  -0.942  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.663  -0.299  -0.339  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.181   2.927   0.894  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.502   2.122  -2.493  1.00  0.00           H  
CONECT    1    2    2   16
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   18   19
CONECT    5    6   13   20
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23   24
CONECT   11   12   25   26
CONECT   12   27
CONECT   13   14   14   15
CONECT   15   28
END