REMARK  Name = BDB042721
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.230  -4.754   0.678  0.00  0.00    -0.266 OA
ATOM      2  C   LIG    1       -1.649  -3.679   0.599  0.00  0.00    +0.273 A 
ATOM      3  C   LIG    1       -2.373  -2.410   0.750  0.00  0.00    +0.054 A 
ATOM      4  C   LIG    1       -1.665  -1.217   0.625  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1       -2.304   0.021   0.737  0.00  0.00    +0.040 A 
ATOM      6  N   LIG    1       -1.602   1.234   0.675  0.00  0.00    -0.336 N 
ATOM      7  H   LIG    1       -2.211   1.997   0.384  0.00  0.00    +0.147 HD
ATOM      8  C   LIG    1       -0.353   1.194  -0.113  0.00  0.00    +0.121 C 
ATOM      9  C   LIG    1        0.562   0.030   0.344  0.00  0.00    +0.096 C 
ATOM     10  C   LIG    1       -3.666   0.029   1.058  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -4.370  -1.169   1.184  0.00  0.00    +0.126 A 
ATOM     12  F   LIG    1       -5.678  -1.133   1.470  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -0.215  -1.289   0.389  0.00  0.00    +0.080 A 
ATOM     14  N   LIG    1        0.418  -2.421   0.280  0.00  0.00    -0.175 NA
ATOM     15  C   LIG    1       -3.740  -2.394   1.023  0.00  0.00    +0.052 A 
ATOM     16  N   LIG    1       -0.299  -3.576   0.362  0.00  0.00    -0.242 N 
ATOM     17  H   LIG    1        0.227  -4.441   0.274  0.00  0.00    +0.192 HD
ENDROOT
BRANCH   9  18
ATOM     18  C   LIG    1        1.825  -0.074  -0.504  0.00  0.00    -0.001 A 
ATOM     19  C   LIG    1        3.071   0.224   0.061  0.00  0.00    +0.129 A 
ATOM     20  F   LIG    1        3.149   0.600   1.346  0.00  0.00    -0.205 F 
ATOM     21  C   LIG    1        4.246   0.156  -0.681  0.00  0.00    +0.058 A 
ATOM     22  C   LIG    1        4.182  -0.218  -2.018  0.00  0.00    +0.044 A 
ATOM     23 CL   LIG    1        5.625  -0.308  -2.950  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1        2.956  -0.520  -2.610  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1        1.780  -0.447  -1.858  0.00  0.00    +0.008 A 
ENDBRANCH   9  18
BRANCH   8  26
ATOM     26  C   LIG    1        0.379   2.538  -0.055  0.00  0.00    +0.131 C 
ATOM     27  C   LIG    1       -0.211   3.793   0.561  0.00  0.00    +0.045 C 
ATOM     28  C   LIG    1        0.908   3.075   1.255  0.00  0.00    +0.045 C 
ATOM     29  F   LIG    1        1.188   2.798  -1.162  0.00  0.00    -0.240 F 
ENDBRANCH   8  26
TORSDOF 2