REMARK  Name = BDB028812
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -4.396   1.711   0.851  0.00  0.00    -0.275 OA
ATOM      2  C   LIG    1       -3.385   1.042   0.656  0.00  0.00    +0.219 C 
ATOM      3  N   LIG    1       -2.289   1.579   0.031  0.00  0.00    -0.255 N 
ATOM      4  H   LIG    1       -2.403   2.522  -0.317  0.00  0.00    +0.158 HD
ATOM      5  C   LIG    1       -1.162   0.919  -0.412  0.00  0.00    +0.233 C 
ATOM      6  O   LIG    1       -0.383   1.502  -1.162  0.00  0.00    -0.274 OA
ATOM      7  C   LIG    1       -0.985  -0.505   0.119  0.00  0.00    +0.139 C 
ATOM      8  C   LIG    1       -2.351  -1.187   0.201  0.00  0.00    +0.033 C 
ATOM      9  C   LIG    1       -3.259  -0.387   1.124  0.00  0.00    +0.098 C 
ENDROOT
BRANCH   7  10
ATOM     10  S   LIG    1        0.092  -1.499  -0.974  0.00  0.00    -0.093 S 
BRANCH  10  11
ATOM     11  C   LIG    1        1.667  -0.749  -0.611  0.00  0.00    +0.098 A 
ATOM     12  N   LIG    1        1.887  -0.327   0.656  0.00  0.00    -0.248 NA
ATOM     13  C   LIG    1        3.098   0.224   0.918  0.00  0.00    +0.127 A 
ATOM     14  C   LIG    1        4.104   0.360  -0.025  0.00  0.00    +0.036 A 
ATOM     15 BR   LIG    1        5.758   1.137   0.431  0.00  0.00    -0.049 Br
ATOM     16  C   LIG    1        3.865  -0.092  -1.315  0.00  0.00    +0.019 A 
ATOM     17  C   LIG    1        2.627  -0.661  -1.614  0.00  0.00    +0.036 A 
ENDBRANCH  10  11
ENDBRANCH   7  10
TORSDOF 2