REMARK  Name = BDB000823
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.787  -0.100   0.092  0.00  0.00    +0.156 A 
ATOM      2  S   LIG    1        0.209  -1.434  -0.341  0.00  0.00    -0.046 S 
ATOM      3  C   LIG    1        1.575  -0.447  -0.148  0.00  0.00    +0.076 A 
ATOM      4 BR   LIG    1        3.367  -1.029  -0.412  0.00  0.00    -0.041 Br
ATOM      5  C   LIG    1        1.210   0.823   0.219  0.00  0.00    +0.136 A 
ATOM      6  N   LIG    1       -0.154   1.020   0.349  0.00  0.00    -0.232 NA
ENDROOT
BRANCH   1   7
ATOM      7  N   LIG    1       -2.125  -0.212   0.139  0.00  0.00    -0.337 N 
ATOM      8  H   LIG    1       -2.627   0.669   0.116  0.00  0.00    +0.144 HD
ATOM      9  H   LIG    1       -2.552  -0.939  -0.421  0.00  0.00    +0.144 HD
ENDBRANCH   1   7
TORSDOF 1