COMPND    HMDB0031798
HETATM    1  C1  UNL     1       0.057  -2.428  -0.299  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.158  -1.448  -1.260  1.00  0.00           O  
HETATM    3  P1  UNL     1      -0.458   0.063  -0.621  1.00  0.00           P  
HETATM    4  S1  UNL     1      -0.158   1.209  -1.905  1.00  0.00           S  
HETATM    5  O2  UNL     1       0.612   0.472   0.657  1.00  0.00           O  
HETATM    6  C2  UNL     1       1.989   0.471   0.489  1.00  0.00           C  
HETATM    7  C3  UNL     1       2.579   0.137  -0.724  1.00  0.00           C  
HETATM    8  C4  UNL     1       3.952   0.133  -0.900  1.00  0.00           C  
HETATM    9 CL1  UNL     1       4.668  -0.295  -2.452  1.00  0.00          CL  
HETATM   10  C5  UNL     1       4.785   0.467   0.144  1.00  0.00           C  
HETATM   11 BR1  UNL     1       6.686   0.486  -0.018  1.00  0.00          BR  
HETATM   12  C6  UNL     1       4.199   0.797   1.344  1.00  0.00           C  
HETATM   13  C7  UNL     1       2.829   0.802   1.524  1.00  0.00           C  
HETATM   14 CL2  UNL     1       2.087   1.224   3.057  1.00  0.00          CL  
HETATM   15  C8  UNL     1      -2.161   0.278  -0.119  1.00  0.00           C  
HETATM   16  C9  UNL     1      -2.787   1.514  -0.181  1.00  0.00           C  
HETATM   17  C10 UNL     1      -4.100   1.661   0.210  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.849   0.604   0.675  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.232  -0.627   0.738  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.918  -0.779   0.349  1.00  0.00           C  
HETATM   21  H1  UNL     1      -0.694  -3.258  -0.379  1.00  0.00           H  
HETATM   22  H2  UNL     1       1.038  -2.893  -0.534  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.076  -2.009   0.722  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.985  -0.132  -1.574  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.822   1.070   2.202  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.196   2.361  -0.551  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.561   2.639   0.150  1.00  0.00           H  
HETATM   28  H8  UNL     1      -5.890   0.719   0.985  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.799  -1.493   1.105  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.403  -1.744   0.388  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4    5   15
CONECT    5    6
CONECT    6    7    7   13
CONECT    7    8   24
CONECT    8    9   10   10
CONECT   10   11   12
CONECT   12   13   13   25
CONECT   13   14
CONECT   15   16   16   20
CONECT   16   17   26
CONECT   17   18   18   27
CONECT   18   19   28
CONECT   19   20   20   29
CONECT   20   30
END