REMARK  Name = BDB047453
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.001  -0.268   0.359  0.00  0.00    -0.285 N 
ATOM      2  C   LIG    1        0.637  -1.287  -0.358  0.00  0.00    +0.151 A 
ATOM      3  C   LIG    1        1.950  -1.402   0.101  0.00  0.00    +0.062 A 
ATOM      4  C   LIG    1        2.741  -2.440  -0.432  0.00  0.00    +0.018 A 
ATOM      5  C   LIG    1        2.177  -3.277  -1.391  0.00  0.00    +0.041 A 
ATOM      6  C   LIG    1        0.866  -3.053  -1.765  0.00  0.00    +0.132 A 
ATOM      7 CL   LIG    1        0.123  -4.058  -2.945  0.00  0.00    -0.062 Cl
ATOM      8  C   LIG    1        2.132  -0.368   1.049  0.00  0.00    +0.170 A 
ATOM      9  N   LIG    1        0.058  -2.092  -1.281  0.00  0.00    -0.217 NA
ATOM     10  C   LIG    1        0.955   0.348   1.169  0.00  0.00    +0.176 A 
ENDROOT
BRANCH   1  14
ATOM     11  C   LIG    1       -4.196   0.582   0.243  0.00  0.00    -0.042 A 
ATOM     12  C   LIG    1       -3.450   0.743   1.420  0.00  0.00    +0.006 A 
ATOM     13  C   LIG    1       -2.075   0.467   1.460  0.00  0.00    +0.026 A 
ATOM     14  C   LIG    1       -1.402   0.024   0.315  0.00  0.00    +0.049 A 
ATOM     15  C   LIG    1       -2.133  -0.156  -0.861  0.00  0.00    +0.026 A 
ATOM     16  C   LIG    1       -3.505   0.124  -0.894  0.00  0.00    +0.006 A 
BRANCH  11  18
ATOM     17  C   LIG    1       -5.967   1.967  -0.895  0.00  0.00    +0.015 C 
ATOM     18  C   LIG    1       -5.704   0.876   0.165  0.00  0.00    -0.013 C 
ATOM     19  C   LIG    1       -6.463  -0.409  -0.230  0.00  0.00    +0.015 C 
ATOM     20  C   LIG    1       -6.312   1.376   1.495  0.00  0.00    +0.015 C 
ENDBRANCH  11  18
ENDBRANCH   1  14
BRANCH  10  21
ATOM     21  C   LIG    1        0.787   1.546   1.935  0.00  0.00    +0.358 C 
ATOM     22  O   LIG    1        1.143   1.763   3.081  0.00  0.00    -0.243 OA
BRANCH  21  23
ATOM     23  O   LIG    1        0.207   2.515   1.201  0.00  0.00    -0.476 OA
ATOM     24  H   LIG    1        0.173   3.281   1.810  0.00  0.00    +0.295 HD
ENDBRANCH  21  23
ENDBRANCH  10  21
BRANCH   8  25
ATOM     25  O   LIG    1        3.233  -0.038   1.766  0.00  0.00    -0.453 OA
BRANCH  25  26
ATOM     26  C   LIG    1        4.494  -0.174   1.242  0.00  0.00    +0.129 A 
ATOM     27  C   LIG    1        4.840   0.356  -0.004  0.00  0.00    +0.058 A 
ATOM     28  C   LIG    1        6.149   0.215  -0.490  0.00  0.00    +0.058 A 
ATOM     29  C   LIG    1        7.105  -0.435   0.307  0.00  0.00    +0.012 A 
ATOM     30  C   LIG    1        6.758  -0.939   1.563  0.00  0.00    +0.004 A 
ATOM     31  C   LIG    1        5.453  -0.802   2.033  0.00  0.00    +0.046 A 
BRANCH  28  32
ATOM     32  C   LIG    1        6.527   0.795  -1.831  0.00  0.00    +0.418 C 
ATOM     33  F   LIG    1        6.839   2.118  -1.755  0.00  0.00    -0.166 F 
ATOM     34  F   LIG    1        5.527   0.696  -2.751  0.00  0.00    -0.166 F 
ATOM     35  F   LIG    1        7.608   0.186  -2.393  0.00  0.00    -0.166 F 
ENDBRANCH  28  32
ENDBRANCH  25  26
ENDBRANCH   8  25
TORSDOF 7