REMARK  Name = BDB046939
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        3.727  -2.364   0.290  0.00  0.00    -0.268 OA
ATOM      2  C   LIG    1        3.361  -1.343  -0.257  0.00  0.00    +0.264 C 
ATOM      3  C   LIG    1        2.011  -0.700  -0.173  0.00  0.00    +0.096 C 
ATOM      4  C   LIG    1        0.983  -1.166   0.540  0.00  0.00    +0.036 C 
ATOM      5  N   LIG    1        2.066   0.430  -0.943  0.00  0.00    -0.293 N 
ATOM      6  H   LIG    1        1.315   1.097  -1.068  0.00  0.00    +0.154 HD
ATOM      7  C   LIG    1        3.326   0.547  -1.497  0.00  0.00    +0.141 C 
ATOM      8  S   LIG    1        3.833   1.766  -2.485  0.00  0.00    -0.018 S 
ATOM      9  N   LIG    1        4.080  -0.519  -1.083  0.00  0.00    -0.263 N 
ATOM     10  H   LIG    1        5.041  -0.682  -1.332  0.00  0.00    +0.157 HD
ENDROOT
BRANCH   4  11
ATOM     11  C   LIG    1       -0.335  -0.530   0.615  0.00  0.00    -0.022 A 
ATOM     12  C   LIG    1       -1.128  -0.388  -0.535  0.00  0.00    +0.025 A 
ATOM     13  C   LIG    1       -2.388   0.223  -0.409  0.00  0.00    +0.039 A 
ATOM     14  C   LIG    1       -2.870   0.680   0.820  0.00  0.00    +0.078 A 
ATOM     15  N   LIG    1       -4.126   1.262   0.787  0.00  0.00    -0.247 NA
ATOM     16  C   LIG    1       -4.587   1.240  -0.443  0.00  0.00    +0.157 A 
ATOM     17  C   LIG    1       -2.065   0.517   1.964  0.00  0.00    +0.029 A 
ATOM     18  S   LIG    1       -3.568   0.538  -1.626  0.00  0.00    -0.075 S 
ATOM     19  C   LIG    1       -0.807  -0.089   1.853  0.00  0.00    +0.010 A 
ENDBRANCH   4  11
TORSDOF 1