REMARK  Name = BDB021299
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.139   1.073   0.230  0.00  0.00    +0.166 A 
ATOM      2  N   LIG    1        2.982   2.400  -0.134  0.00  0.00    -0.220 NA
ATOM      3  C   LIG    1        1.819   2.479  -0.752  0.00  0.00    +0.157 A 
ATOM      4  N   LIG    1        1.180   1.256  -0.764  0.00  0.00    -0.270 N 
ATOM      5  C   LIG    1       -0.097   1.067  -1.333  0.00  0.00    +0.202 A 
ATOM      6  N   LIG    1       -0.705   2.062  -1.926  0.00  0.00    -0.223 NA
ATOM      7  C   LIG    1       -0.063   3.284  -1.937  0.00  0.00    +0.133 A 
ATOM      8  C   LIG    1        1.135   3.546  -1.386  0.00  0.00    +0.079 A 
ATOM      9 BR   LIG    1        1.924   5.230  -1.436  0.00  0.00    -0.045 Br
ATOM     10  C   LIG    1        2.029   0.352  -0.172  0.00  0.00    +0.131 A 
ENDROOT
BRANCH   1  11
ATOM     11  C   LIG    1        4.326   0.559   0.921  0.00  0.00    +0.359 C 
ATOM     12  O   LIG    1        5.285   1.250   1.243  0.00  0.00    -0.243 OA
BRANCH  11  13
ATOM     13  O   LIG    1        4.234  -0.785   1.167  0.00  0.00    -0.460 OA
BRANCH  13  15
ATOM     14  C   LIG    1        6.418  -1.778   0.834  0.00  0.00    +0.048 C 
ATOM     15  C   LIG    1        5.356  -1.373   1.839  0.00  0.00    +0.229 C 
ENDBRANCH  13  15
ENDBRANCH  11  13
ENDBRANCH   1  11
BRANCH   5  16
ATOM     16  N   LIG    1       -0.724  -0.158  -1.289  0.00  0.00    -0.310 N 
ATOM     17  H   LIG    1       -1.552  -0.118  -1.882  0.00  0.00    +0.149 HD
BRANCH  16  18
ATOM     18  C   LIG    1       -1.038  -0.787  -0.010  0.00  0.00    +0.143 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.451  -1.297   0.002  0.00  0.00    +0.012 A 
ATOM     20  C   LIG    1       -3.553  -0.446   0.044  0.00  0.00    +0.005 A 
ATOM     21  C   LIG    1       -3.624   1.037   0.023  0.00  0.00    +0.080 C 
ATOM     22  C   LIG    1       -5.093   1.220   0.405  0.00  0.00    +0.234 C 
ATOM     23  O   LIG    1       -5.819   0.016   0.068  0.00  0.00    -0.491 OA
ATOM     24  C   LIG    1       -4.848  -0.951   0.037  0.00  0.00    +0.124 A 
ATOM     25  C   LIG    1       -5.112  -2.304  -0.015  0.00  0.00    +0.049 A 
ATOM     26  C   LIG    1       -4.024  -3.176  -0.047  0.00  0.00    +0.042 A 
ATOM     27  C   LIG    1       -2.716  -2.672  -0.037  0.00  0.00    +0.129 A 
ATOM     28  F   LIG    1       -1.698  -3.544  -0.070  0.00  0.00    -0.205 F 
ENDBRANCH  18  19
ENDBRANCH  16  18
ENDBRANCH   5  16
TORSDOF 6