COMPND    HMDB0245971
HETATM    1  O1  UNL     1       1.155   0.966   2.146  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.658   0.575   1.054  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.071   0.639   0.603  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.102  -0.375  -0.446  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.792  -0.614  -0.903  1.00  0.00           C  
HETATM    6  S1  UNL     1       1.336  -1.420  -2.254  1.00  0.00           S  
HETATM    7  N2  UNL     1       0.872  -0.035   0.009  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.546  -0.033  -0.054  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.264   0.937  -0.714  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.655   0.912  -0.758  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.317  -0.105  -0.130  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.634  -1.099   0.543  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.252  -1.039   0.565  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.289   1.622   0.184  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.724   0.342   1.449  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.981  -0.830  -0.780  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.776   1.751  -1.218  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.235   1.667  -1.272  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.400  -0.161  -0.142  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.175  -1.896   1.035  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.725  -1.804   1.083  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4   14   15
CONECT    4    5   16
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   17
CONECT   10   11   11   18
CONECT   11   12   19
CONECT   12   13   13   20
CONECT   13   21
END