REMARK  Name = BDB049872
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.859  -0.547  -0.501  0.00  0.00    +0.153 C 
ATOM      2  N   LIG    1       -1.903   0.345   0.106  0.00  0.00    -0.305 N 
ATOM      3  C   LIG    1       -0.525   0.058   0.166  0.00  0.00    +0.059 A 
ATOM      4  C   LIG    1        0.209   1.057   0.801  0.00  0.00    +0.042 A 
ATOM      5  C   LIG    1        1.583   0.955   0.964  0.00  0.00    +0.040 A 
ATOM      6  C   LIG    1        2.247  -0.157   0.438  0.00  0.00    +0.026 A 
ATOM      7  C   LIG    1        1.495  -1.187  -0.155  0.00  0.00    +0.025 A 
ATOM      8  S   LIG    1       -0.848   2.371   1.337  0.00  0.00    -0.027 S 
ATOM      9  C   LIG    1        0.107  -1.078  -0.314  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1       -2.279   1.550   0.684  0.00  0.00    +0.291 A 
ATOM     11  O   LIG    1       -3.404   2.019   0.758  0.00  0.00    -0.259 OA
ENDROOT
BRANCH   6  12
ATOM     12  N   LIG    1        3.610  -0.347   0.692  0.00  0.00    -0.358 N 
ATOM     13  H   LIG    1        4.131   0.513   0.834  0.00  0.00    +0.142 HD
ATOM     14  H   LIG    1        4.073  -0.976   0.043  0.00  0.00    +0.142 HD
ENDBRANCH   6  12
TORSDOF 1