REMARK  Name = BDB045839
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.621  -0.554  -0.317  0.00  0.00    -0.009 A 
ATOM      2  C   LIG    1        0.567   0.120   0.122  0.00  0.00    +0.025 A 
ATOM      3  C   LIG    1        1.738  -0.470  -0.324  0.00  0.00    +0.028 A 
ATOM      4  S   LIG    1        1.380  -1.847  -1.289  0.00  0.00    -0.095 S 
ATOM      5  C   LIG    1       -0.304  -1.641  -1.104  0.00  0.00    +0.054 A 
ENDROOT
BRANCH   1   8
ATOM      6  C   LIG    1       -3.723   1.494   0.230  0.00  0.00    +0.020 A 
ATOM      7  C   LIG    1       -2.399   1.160  -0.052  0.00  0.00    +0.011 A 
ATOM      8  C   LIG    1       -2.001  -0.179  -0.030  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -2.972  -1.126   0.288  0.00  0.00    +0.119 A 
ATOM     10  N   LIG    1       -4.266  -0.831   0.565  0.00  0.00    -0.263 NA
ATOM     11  C   LIG    1       -4.611   0.473   0.529  0.00  0.00    +0.111 A 
ENDBRANCH   1   8
BRANCH   3  12
ATOM     12  C   LIG    1        3.101  -0.060  -0.066  0.00  0.00    +0.045 A 
ATOM     13  S   LIG    1        3.493   1.321   0.891  0.00  0.00    -0.075 S 
ATOM     14  C   LIG    1        5.159   1.020   0.644  0.00  0.00    +0.156 A 
ATOM     15  N   LIG    1        5.457  -0.023  -0.094  0.00  0.00    -0.255 NA
ATOM     16  C   LIG    1        4.285  -0.638  -0.498  0.00  0.00    +0.127 A 
ENDBRANCH   3  12
TORSDOF 2