COMPND    HMDB0250069
HETATM    1  C1  UNL     1       5.469   0.423   1.767  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.634   1.523   0.670  1.00  0.00           S  
HETATM    3  O1  UNL     1       5.584   1.921  -0.437  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.311   2.786   1.458  1.00  0.00           O  
HETATM    5  C2  UNL     1       3.160   0.867   0.013  1.00  0.00           C  
HETATM    6  C3  UNL     1       3.136   0.056  -1.100  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.956  -0.416  -1.628  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.707  -0.102  -1.071  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.492  -0.623  -1.686  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.507  -1.148  -2.951  1.00  0.00           N  
HETATM   11  O3  UNL     1      -1.697  -1.559  -3.250  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.517  -1.356  -2.273  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.954  -1.678  -2.212  1.00  0.00           C  
HETATM   14  F1  UNL     1      -4.329  -2.261  -3.410  1.00  0.00           F  
HETATM   15  F2  UNL     1      -4.718  -0.523  -1.994  1.00  0.00           F  
HETATM   16  F3  UNL     1      -4.248  -2.544  -1.205  1.00  0.00           F  
HETATM   17  C9  UNL     1      -1.769  -0.751  -1.249  1.00  0.00           C  
HETATM   18  C10 UNL     1      -2.295  -0.328   0.023  1.00  0.00           C  
HETATM   19  C11 UNL     1      -3.003   0.851   0.154  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.533   1.257   1.359  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.359   0.467   2.481  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.661  -0.703   2.370  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.133  -1.093   1.142  1.00  0.00           C  
HETATM   24  C16 UNL     1       0.747   0.705   0.039  1.00  0.00           C  
HETATM   25  C17 UNL     1       1.944   1.191   0.586  1.00  0.00           C  
HETATM   26  H1  UNL     1       6.531   0.269   1.474  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.012  -0.605   1.699  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.339   0.734   2.825  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.098  -0.196  -1.546  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.969  -1.060  -2.519  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.142   1.473  -0.723  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.079   2.187   1.429  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.783   0.793   3.437  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.532  -1.313   3.250  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.585  -2.039   1.101  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.183   0.969   0.507  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.921   1.826   1.473  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   25
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   24
CONECT    9   10   10   17
CONECT   10   11
CONECT   11   12
CONECT   12   13   17   17
CONECT   13   14   15   16
CONECT   17   18
CONECT   18   19   19   23
CONECT   19   20   31
CONECT   20   21   21   32
CONECT   21   22   33
CONECT   22   23   23   34
CONECT   23   35
CONECT   24   25   25   36
CONECT   25   37
END