COMPND    HMDB0040599
HETATM    1  O1  UNL     1       0.671  -0.313  -2.026  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.188   0.038  -0.742  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.122  -0.574   0.249  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.669  -1.157   1.412  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.545  -1.714   2.317  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.894  -1.703   2.086  1.00  0.00           C  
HETATM    7 CL1  UNL     1       4.042  -2.399   3.209  1.00  0.00          CL  
HETATM    8  C6  UNL     1       3.375  -1.126   0.929  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.478  -0.564   0.017  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.336   1.512  -0.592  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.097   2.103   0.635  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.234   3.435   0.783  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.605   4.174  -0.275  1.00  0.00           C  
HETATM   14  N2  UNL     1       0.844   3.617  -1.484  1.00  0.00           N  
HETATM   15  C11 UNL     1       0.717   2.305  -1.663  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.176  -0.454  -0.628  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.222   0.391  -0.371  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.533  -0.069  -0.265  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.796  -1.411  -0.422  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.759  -2.283  -0.683  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.472  -1.797  -0.782  1.00  0.00           C  
HETATM   22 CL2  UNL     1      -0.217  -2.966  -1.109  1.00  0.00          CL  
HETATM   23  H1  UNL     1      -0.006   0.016  -2.682  1.00  0.00           H  
HETATM   24  H2  UNL     1      -0.384  -1.203   1.661  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.215  -2.181   3.243  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.449  -1.116   0.742  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.922  -0.126  -0.874  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.209   1.515   1.516  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.704   5.251  -0.108  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.911   1.850  -2.648  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.063   1.439  -0.246  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.351   0.598  -0.063  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.839  -1.753  -0.334  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.993  -3.335  -0.802  1.00  0.00           H  
CONECT    1    2   23
CONECT    2    3   10   16
CONECT    3    4    4    9
CONECT    4    5   24
CONECT    5    6    6   25
CONECT    6    7    8
CONECT    8    9    9   26
CONECT    9   27
CONECT   10   11   11   15
CONECT   11   12   28
CONECT   12   13   13
CONECT   13   14   29
CONECT   14   15   15
CONECT   15   30
CONECT   16   17   17   21
CONECT   17   18   31
CONECT   18   19   19   32
CONECT   19   20   33
CONECT   20   21   21   34
CONECT   21   22
END