COMPND    HMDB0041849
HETATM    1  C1  UNL     1       5.063  -1.433   1.635  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.673  -0.632   0.414  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.613  -1.322  -0.399  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.345  -1.550   0.398  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.770  -0.325   0.867  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.156   0.502   0.094  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.059   0.169  -1.249  1.00  0.00           O  
HETATM    8  N2  UNL     1       0.591   1.707   0.557  1.00  0.00           N  
HETATM    9  S1  UNL     1      -0.670   2.468  -0.309  1.00  0.00           S  
HETATM   10  O2  UNL     1      -1.075   3.752   0.349  1.00  0.00           O  
HETATM   11  O3  UNL     1      -0.221   2.729  -1.729  1.00  0.00           O  
HETATM   12  C6  UNL     1      -2.102   1.455  -0.421  1.00  0.00           C  
HETATM   13  C7  UNL     1      -3.056   1.552   0.563  1.00  0.00           C  
HETATM   14  C8  UNL     1      -4.197   0.794   0.540  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.413  -0.105  -0.501  1.00  0.00           C  
HETATM   16  C10 UNL     1      -5.612  -0.922  -0.552  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.753  -1.713  -1.512  1.00  0.00           O  
HETATM   18  O5  UNL     1      -6.578  -0.835   0.429  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.440  -0.187  -1.481  1.00  0.00           C  
HETATM   20  C12 UNL     1      -2.297   0.577  -1.453  1.00  0.00           C  
HETATM   21  H1  UNL     1       4.327  -1.315   2.443  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.200  -2.514   1.414  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.020  -0.989   2.032  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.548  -0.481  -0.255  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.346   0.366   0.779  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.344  -0.698  -1.273  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.035  -2.268  -0.784  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.590  -2.211   1.250  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.598  -2.096  -0.213  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.476   0.766  -1.924  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.938   2.132   1.420  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.906   2.251   1.388  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.942   0.872   1.313  1.00  0.00           H  
HETATM   34  H14 UNL     1      -7.305  -0.106   0.436  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.575  -0.887  -2.322  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.552   0.498  -2.226  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   30
CONECT    8    9   31
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   13   20
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16   19
CONECT   16   17   17   18
CONECT   18   34
CONECT   19   20   20   35
CONECT   20   36
END