REMARK  Name = BDB044020
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.030  -1.388  -2.507  0.00  0.00    +0.057 C 
ATOM      2  C   LIG    1       -2.463  -1.518  -1.048  0.00  0.00    +0.201 C 
ATOM      3  C   LIG    1       -2.715  -0.297  -0.158  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1       -2.269   1.028  -0.359  0.00  0.00    +0.044 A 
ATOM      5  C   LIG    1       -2.675   2.066   0.509  0.00  0.00    +0.016 A 
ATOM      6  C   LIG    1       -3.464   1.793   1.623  0.00  0.00    +0.039 A 
ATOM      7  C   LIG    1       -3.861   0.488   1.863  0.00  0.00    +0.124 A 
ATOM      8  F   LIG    1       -4.616   0.215   2.934  0.00  0.00    -0.205 F 
ATOM      9  C   LIG    1       -1.426   1.459  -1.495  0.00  0.00    +0.247 C 
ATOM     10  O   LIG    1       -1.976   1.520  -2.591  0.00  0.00    -0.270 OA
ATOM     11  N   LIG    1       -0.089   1.807  -1.273  0.00  0.00    -0.295 N 
ATOM     12  C   LIG    1        0.659   2.343  -2.406  0.00  0.00    +0.132 C 
ATOM     13  C   LIG    1        0.528   1.970   0.057  0.00  0.00    +0.165 C 
ATOM     14  C   LIG    1        1.903   1.362   0.137  0.00  0.00    +0.089 A 
ATOM     15  N   LIG    1        2.999   2.099  -0.101  0.00  0.00    -0.173 NA
ATOM     16  N   LIG    1        4.022   1.241   0.081  0.00  0.00    -0.256 N 
ATOM     17  C   LIG    1        3.625  -0.016   0.447  0.00  0.00    +0.146 A 
ATOM     18  C   LIG    1        5.378   1.703  -0.117  0.00  0.00    +0.174 C 
ATOM     19  C   LIG    1        2.247   0.026   0.501  0.00  0.00    +0.044 A 
ATOM     20  C   LIG    1        1.362  -1.068   0.833  0.00  0.00    +0.008 A 
ATOM     21  C   LIG    1        1.420  -1.745   2.044  0.00  0.00    +0.121 A 
ATOM     22  N   LIG    1        0.523  -2.685   2.426  0.00  0.00    -0.236 NA
ATOM     23  C   LIG    1       -0.495  -2.945   1.582  0.00  0.00    +0.158 A 
ATOM     24  C   LIG    1       -0.649  -2.296   0.350  0.00  0.00    +0.161 A 
ATOM     25  C   LIG    1        0.328  -1.394  -0.042  0.00  0.00    +0.059 A 
ATOM     26  C   LIG    1       -3.502  -0.539   0.995  0.00  0.00    +0.046 A 
ATOM     27  O   LIG    1       -1.737  -2.603  -0.416  0.00  0.00    -0.481 OA
ENDROOT
BRANCH  23  28
ATOM     28  N   LIG    1       -1.453  -3.850   2.043  0.00  0.00    -0.340 N 
ATOM     29  H   LIG    1       -1.679  -4.529   1.326  0.00  0.00    +0.144 HD
ATOM     30  H   LIG    1       -1.099  -4.266   2.899  0.00  0.00    +0.144 HD
ENDBRANCH  23  28
BRANCH  17  31
ATOM     31  C   LIG    1        4.513  -1.097   0.688  0.00  0.00    +0.119 C 
ATOM     32  N   LIG    1        5.262  -1.959   0.889  0.00  0.00    -0.189 NA
ENDBRANCH  17  31
TORSDOF 2