COMPND    HMDB0041831
HETATM    1  N1  UNL     1       3.355   2.421  -2.395  1.00  0.00           N  
HETATM    2  S1  UNL     1       3.802   1.192  -1.245  1.00  0.00           S  
HETATM    3  O1  UNL     1       4.719   1.739  -0.191  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.510   0.104  -2.000  1.00  0.00           O  
HETATM    5  C1  UNL     1       2.363   0.498  -0.538  1.00  0.00           C  
HETATM    6  C2  UNL     1       2.077  -0.838  -0.655  1.00  0.00           C  
HETATM    7  C3  UNL     1       0.937  -1.443  -0.107  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.713  -2.869  -0.283  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.573  -3.681  -0.966  1.00  0.00           N  
HETATM   10  N3  UNL     1       1.156  -4.915  -0.988  1.00  0.00           N  
HETATM   11  N4  UNL     1       0.014  -4.933  -0.320  1.00  0.00           N  
HETATM   12  N5  UNL     1      -0.247  -3.703   0.101  1.00  0.00           N  
HETATM   13  C5  UNL     1       0.079  -0.620   0.581  1.00  0.00           C  
HETATM   14  N6  UNL     1      -1.103  -1.111   1.192  1.00  0.00           N  
HETATM   15  C6  UNL     1      -2.039  -0.249   1.881  1.00  0.00           C  
HETATM   16  C7  UNL     1      -2.637   0.739   0.914  1.00  0.00           C  
HETATM   17  C8  UNL     1      -3.488   1.780   1.180  1.00  0.00           C  
HETATM   18  C9  UNL     1      -3.887   2.521   0.143  1.00  0.00           C  
HETATM   19  C10 UNL     1      -3.418   2.186  -1.097  1.00  0.00           C  
HETATM   20  S2  UNL     1      -2.426   0.835  -0.774  1.00  0.00           S  
HETATM   21  C11 UNL     1       0.342   0.734   0.717  1.00  0.00           C  
HETATM   22  C12 UNL     1       1.476   1.276   0.158  1.00  0.00           C  
HETATM   23 CL1  UNL     1       1.842   2.990   0.309  1.00  0.00          CL  
HETATM   24  H1  UNL     1       3.814   3.302  -2.079  1.00  0.00           H  
HETATM   25  H2  UNL     1       2.312   2.496  -2.431  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.763  -1.497  -1.206  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.542  -5.810  -0.183  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.329  -2.105   1.163  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.827  -0.853   2.365  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.560   0.353   2.673  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.814   1.971   2.230  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.575   3.387   0.248  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.649   2.693  -2.052  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.307   1.407   1.253  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   22
CONECT    6    7   26
CONECT    7    8   13   13
CONECT    8    9   12   12
CONECT    9   10   10
CONECT   10   11
CONECT   11   12   27
CONECT   13   14   21
CONECT   14   15   28
CONECT   15   16   29   30
CONECT   16   17   17   20
CONECT   17   18   31
CONECT   18   19   19   32
CONECT   19   20   33
CONECT   21   22   22   34
CONECT   22   23
END