REMARK  Name = BDB052252
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -4.894   0.585   0.271  0.00  0.00    +0.067 A 
ATOM      2  C   LIG    1       -3.655  -0.041   0.020  0.00  0.00    +0.102 A 
ATOM      3  C   LIG    1       -3.605  -1.427  -0.088  0.00  0.00    +0.070 A 
ATOM      4  N   LIG    1       -2.282  -1.706  -0.319  0.00  0.00    -0.338 N 
ATOM      5  H   LIG    1       -1.886  -2.628  -0.422  0.00  0.00    +0.167 HD
ATOM      6  C   LIG    1       -1.574  -0.524  -0.355  0.00  0.00    +0.142 A 
ATOM      7  C   LIG    1       -4.729  -2.246   0.036  0.00  0.00    +0.066 A 
ATOM      8  C   LIG    1       -5.943  -1.602   0.280  0.00  0.00    +0.126 A 
ATOM      9  F   LIG    1       -7.051  -2.345   0.406  0.00  0.00    -0.205 F 
ATOM     10  N   LIG    1       -2.393   0.490  -0.148  0.00  0.00    -0.227 NA
ATOM     11  C   LIG    1       -6.040  -0.220   0.397  0.00  0.00    +0.053 A 
ENDROOT
BRANCH   6  12
ATOM     12  C   LIG    1       -0.129  -0.442  -0.580  0.00  0.00    +0.052 A 
ATOM     13  C   LIG    1        0.614   0.625  -0.062  0.00  0.00    +0.134 A 
ATOM     14  F   LIG    1        0.023   1.581   0.672  0.00  0.00    -0.205 F 
ATOM     15  C   LIG    1        1.992   0.726  -0.265  0.00  0.00    +0.044 A 
ATOM     16  C   LIG    1        2.679  -0.241  -1.009  0.00  0.00    -0.028 A 
ATOM     17  C   LIG    1        1.937  -1.315  -1.529  0.00  0.00    +0.006 A 
ATOM     18  C   LIG    1        0.554  -1.414  -1.323  0.00  0.00    +0.015 A 
BRANCH  16  19
ATOM     19  C   LIG    1        4.178  -0.203  -1.256  0.00  0.00    +0.084 C 
ATOM     20  N   LIG    1        4.910  -1.030  -0.289  0.00  0.00    -0.309 NA
ATOM     21  H   LIG    1        4.366  -1.847  -0.018  0.00  0.00    +0.123 HD
ATOM     22  C   LIG    1        5.181  -0.181   0.867  0.00  0.00    +0.081 C 
ATOM     23  C   LIG    1        5.419   1.205   0.291  0.00  0.00    +0.017 C 
ATOM     24  C   LIG    1        4.877   1.151  -1.133  0.00  0.00    +0.025 C 
ENDBRANCH  16  19
ENDBRANCH   6  12
BRANCH   1  28
ATOM     25  N   LIG    1       -3.881   2.796   0.307  0.00  0.00    -0.325 N 
ATOM     26  H   LIG    1       -3.934   3.798   0.412  0.00  0.00    +0.145 HD
ATOM     27  H   LIG    1       -2.972   2.359   0.158  0.00  0.00    +0.145 HD
ATOM     28  C   LIG    1       -5.021   2.054   0.406  0.00  0.00    +0.244 C 
ATOM     29  O   LIG    1       -6.108   2.583   0.605  0.00  0.00    -0.270 OA
ENDBRANCH   1  28
TORSDOF 3