REMARK  Name = BDB045838
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.840  -0.088   0.187  0.00  0.00    +0.026 A 
ATOM      2  C   LIG    1       -1.353   0.508  -1.014  0.00  0.00    +0.011 A 
ATOM      3  C   LIG    1       -0.085  -0.036  -1.271  0.00  0.00    +0.059 A 
ATOM      4  C   LIG    1        0.611   0.263  -2.461  0.00  0.00    +0.028 A 
ATOM      5  C   LIG    1        0.055   1.182  -3.354  0.00  0.00    +0.017 A 
ATOM      6  C   LIG    1       -1.167   1.779  -3.078  0.00  0.00    +0.019 A 
ATOM      7 BR   LIG    1       -1.890   3.034  -4.294  0.00  0.00    -0.050 Br
ATOM      8  N   LIG    1        0.243  -0.875  -0.197  0.00  0.00    -0.270 N 
ATOM      9  C   LIG    1        1.434  -1.602   0.035  0.00  0.00    +0.322 C 
ATOM     10  N   LIG    1        2.602  -0.971  -0.402  0.00  0.00    -0.279 N 
ATOM     11  C   LIG    1        3.807  -1.807  -0.454  0.00  0.00    +0.137 C 
ATOM     12  C   LIG    1        4.770  -1.450   0.681  0.00  0.00    +0.179 C 
ATOM     13  O   LIG    1        5.222  -0.086   0.625  0.00  0.00    -0.377 OA
ATOM     14  C   LIG    1        4.334   0.793  -0.081  0.00  0.00    +0.179 C 
ATOM     15  C   LIG    1        2.861   0.402   0.078  0.00  0.00    +0.137 C 
ATOM     16  O   LIG    1        1.369  -2.689   0.595  0.00  0.00    -0.249 OA
ATOM     17  C   LIG    1       -1.881   1.455  -1.922  0.00  0.00    +0.026 A 
ATOM     18  C   LIG    1       -0.870  -0.964   0.620  0.00  0.00    +0.106 A 
ENDROOT
BRANCH   1  21
ATOM     19  C   LIG    1       -4.175   0.281   2.893  0.00  0.00    +0.213 A 
ATOM     20  N   LIG    1       -3.025   0.147   2.232  0.00  0.00    -0.215 NA
ATOM     21  C   LIG    1       -3.106   0.073   0.888  0.00  0.00    +0.078 A 
ATOM     22  C   LIG    1       -4.298   0.133   0.202  0.00  0.00    +0.048 A 
ATOM     23  C   LIG    1       -5.416   0.289   0.981  0.00  0.00    +0.116 A 
ATOM     24  N   LIG    1       -5.378   0.378   2.322  0.00  0.00    -0.223 NA
BRANCH  19  25
ATOM     25  N   LIG    1       -4.114   0.376   4.267  0.00  0.00    -0.327 N 
ATOM     26  H   LIG    1       -3.202   0.705   4.548  0.00  0.00    +0.145 HD
ATOM     27  H   LIG    1       -4.921   0.876   4.612  0.00  0.00    +0.145 HD
ENDBRANCH  19  25
ENDBRANCH   1  21
TORSDOF 2