COMPND    HMDB0041893
HETATM    1  C1  UNL     1       3.675  -1.737  -0.813  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.866  -0.489  -0.227  1.00  0.00           O  
HETATM    3  P1  UNL     1       2.443   0.414  -0.190  1.00  0.00           P  
HETATM    4  S1  UNL     1       2.731   1.866  -1.113  1.00  0.00           S  
HETATM    5  O2  UNL     1       2.091   0.826   1.399  1.00  0.00           O  
HETATM    6  C2  UNL     1       2.791   1.993   1.693  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.210  -0.444  -0.964  1.00  0.00           O  
HETATM    8  C3  UNL     1      -0.140  -0.199  -0.839  1.00  0.00           C  
HETATM    9  C4  UNL     1      -0.823   0.662  -1.662  1.00  0.00           C  
HETATM   10  C5  UNL     1      -2.196   0.883  -1.499  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.871   0.212  -0.484  1.00  0.00           C  
HETATM   12  N1  UNL     1      -4.267   0.455  -0.341  1.00  0.00           N1+
HETATM   13  O4  UNL     1      -4.796   0.405   0.784  1.00  0.00           O  
HETATM   14  O5  UNL     1      -5.053   0.744  -1.414  1.00  0.00           O1-
HETATM   15  C7  UNL     1      -2.194  -0.655   0.348  1.00  0.00           C  
HETATM   16  C8  UNL     1      -2.918  -1.378   1.441  1.00  0.00           C  
HETATM   17  C9  UNL     1      -0.838  -0.843   0.152  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.109  -2.484  -0.121  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.578  -1.932  -0.964  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.199  -1.765  -1.786  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.964   2.152   2.759  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.778   2.030   1.165  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.195   2.841   1.282  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.277   1.162  -2.433  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.709   1.567  -2.161  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.203  -2.053   1.943  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.293  -0.678   2.209  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.704  -2.011   0.992  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.349  -1.543   0.841  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4    5    7
CONECT    5    6
CONECT    6   21   22   23
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   15
CONECT   12   13   13   14
CONECT   15   16   17   17
CONECT   16   26   27   28
CONECT   17   29
END