COMPND    HMDB0015045
HETATM    1  N1  UNL     1       4.184   0.687   1.156  1.00  0.00           N  
HETATM    2  S1  UNL     1       2.985   0.434  -0.052  1.00  0.00           S  
HETATM    3  O1  UNL     1       2.885   1.614  -0.983  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.240  -0.835  -0.818  1.00  0.00           O  
HETATM    5  C1  UNL     1       1.418   0.258   0.760  1.00  0.00           C  
HETATM    6  C2  UNL     1       0.394   0.040  -0.309  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.567  -0.021  -1.642  1.00  0.00           N  
HETATM    8  O3  UNL     1      -0.568  -0.224  -2.231  1.00  0.00           O  
HETATM    9  C3  UNL     1      -1.541  -0.311  -1.371  1.00  0.00           C  
HETATM   10  C4  UNL     1      -2.901  -0.519  -1.524  1.00  0.00           C  
HETATM   11  C5  UNL     1      -3.704  -0.564  -0.403  1.00  0.00           C  
HETATM   12  C6  UNL     1      -3.118  -0.399   0.843  1.00  0.00           C  
HETATM   13  C7  UNL     1      -1.766  -0.191   1.008  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.975  -0.148  -0.123  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.569   1.656   1.146  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.936  -0.037   1.003  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.113   1.160   1.304  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.434  -0.604   1.476  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.367  -0.649  -2.489  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.781  -0.724  -0.446  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.719  -0.429   1.742  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.284  -0.060   1.954  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6   17   18
CONECT    6    7    7   14
CONECT    7    8
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   19
CONECT   11   12   12   20
CONECT   12   13   21
CONECT   13   14   14   22
END