REMARK  Name = BDB049696
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.575   0.127  -2.091  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1       -1.855   0.075  -0.901  0.00  0.00    +0.264 A 
ATOM      3  N   LIG    1       -1.030   0.007   0.213  0.00  0.00    -0.230 N 
ATOM      4  S   LIG    1       -1.905  -0.050   1.692  0.00  0.00    -0.010 S 
ATOM      5  C   LIG    1       -3.403   0.017   0.845  0.00  0.00    +0.069 A 
ATOM      6  C   LIG    1       -3.277   0.078  -0.481  0.00  0.00    +0.079 A 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1        0.393  -0.017   0.218  0.00  0.00    +0.147 A 
ATOM      8  N   LIG    1        1.028  -0.086   1.419  0.00  0.00    -0.237 NA
ATOM      9  C   LIG    1        2.379  -0.110   1.444  0.00  0.00    +0.113 A 
ATOM     10  C   LIG    1        3.168  -0.069   0.313  0.00  0.00    +0.020 A 
ATOM     11  C   LIG    1        2.529   0.002  -0.914  0.00  0.00    +0.005 A 
ATOM     12  C   LIG    1        1.132   0.027  -0.964  0.00  0.00    +0.047 A 
ENDBRANCH   3   7
TORSDOF 1