REMARK  Name = BDB011580
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.659   0.099   0.407  0.00  0.00    -0.295 N 
ATOM      2  C   LIG    1        1.663  -0.943   0.149  0.00  0.00    +0.166 C 
ATOM      3  C   LIG    1        1.646  -1.629   1.485  0.00  0.00    +0.149 C 
ATOM      4  N   LIG    1        0.755  -2.458   1.888  0.00  0.00    -0.146 NA
ATOM      5  C   LIG    1       -0.287  -2.727   1.037  0.00  0.00    +0.332 C 
ATOM      6  N   LIG    1       -0.679  -1.726   0.118  0.00  0.00    -0.241 N 
ATOM      7  O   LIG    1       -0.844  -3.819   1.090  0.00  0.00    -0.250 OA
ATOM      8  N   LIG    1        2.666  -1.189   2.293  0.00  0.00    -0.211 NA
ATOM      9  C   LIG    1        0.200  -0.549  -0.081  0.00  0.00    +0.141 C 
ATOM     10  C   LIG    1        3.204  -0.196   1.642  0.00  0.00    +0.168 C 
ATOM     11 BR   LIG    1        4.654   0.730   2.424  0.00  0.00    -0.011 Br
ENDROOT
BRANCH   6  12
ATOM     12  C   LIG    1       -1.980  -1.766  -0.518  0.00  0.00    +0.075 A 
ATOM     13  C   LIG    1       -2.248  -1.169  -1.764  0.00  0.00    +0.163 A 
ATOM     14  F   LIG    1       -1.261  -0.611  -2.484  0.00  0.00    -0.202 F 
ATOM     15  C   LIG    1       -3.531  -1.188  -2.324  0.00  0.00    +0.078 A 
ATOM     16 CL   LIG    1       -3.824  -0.449  -3.854  0.00  0.00    -0.081 Cl
ATOM     17  C   LIG    1       -4.584  -1.807  -1.660  0.00  0.00    +0.023 A 
ATOM     18  C   LIG    1       -4.348  -2.410  -0.430  0.00  0.00    +0.003 A 
ATOM     19  C   LIG    1       -3.065  -2.387   0.131  0.00  0.00    +0.026 A 
ENDBRANCH   6  12
BRANCH   9  20
ATOM     20  C   LIG    1       -0.335   0.681   0.657  0.00  0.00    -0.024 A 
ATOM     21  C   LIG    1       -0.434   0.752   2.057  0.00  0.00    +0.007 A 
ATOM     22  C   LIG    1       -0.942   1.895   2.684  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1       -1.370   2.976   1.921  0.00  0.00    +0.041 A 
ATOM     24 CL   LIG    1       -1.996   4.379   2.694  0.00  0.00    -0.084 Cl
ATOM     25  C   LIG    1       -1.301   2.923   0.533  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1       -0.791   1.782  -0.093  0.00  0.00    +0.007 A 
ENDBRANCH   9  20
BRANCH   1  28
ATOM     27  C   LIG    1        3.089   0.321  -2.051  0.00  0.00    +0.028 C 
ATOM     28  C   LIG    1        3.341   0.854  -0.642  0.00  0.00    +0.070 C 
ATOM     29  C   LIG    1        2.936   2.325  -0.559  0.00  0.00    +0.028 C 
ENDBRANCH   1  28
TORSDOF 3