REMARK  Name = BDB049731
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.295   0.026  -2.185  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1       -1.676   0.047  -1.023  0.00  0.00    +0.262 A 
ATOM      3  N   LIG    1       -0.943   0.032   0.167  0.00  0.00    -0.245 N 
ATOM      4  S   LIG    1       -1.955   0.076   1.558  0.00  0.00    -0.012 S 
ATOM      5  C   LIG    1       -3.370   0.116   0.580  0.00  0.00    +0.069 A 
ATOM      6  C   LIG    1       -3.127   0.097  -0.730  0.00  0.00    +0.079 A 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1        0.481  -0.014   0.271  0.00  0.00    +0.075 A 
ATOM      8  C   LIG    1        1.145  -0.026   1.503  0.00  0.00    +0.137 A 
ATOM      9  N   LIG    1        2.494  -0.069   1.673  0.00  0.00    -0.261 NA
ATOM     10  C   LIG    1        3.243  -0.102   0.556  0.00  0.00    +0.111 A 
ATOM     11  C   LIG    1        2.705  -0.095  -0.715  0.00  0.00    +0.022 A 
ATOM     12  C   LIG    1        1.315  -0.050  -0.853  0.00  0.00    +0.030 A 
ENDBRANCH   3   7
TORSDOF 1