REMARK  Name = BDB045739
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.207   0.523   0.020  0.00  0.00    +0.061 A 
ATOM      2  C   LIG    1        1.518  -0.692  -0.001  0.00  0.00    +0.041 A 
ATOM      3  C   LIG    1        0.118  -0.701   0.043  0.00  0.00    +0.051 A 
ATOM      4  N   LIG    1       -0.535  -1.939   0.021  0.00  0.00    -0.322 N 
ATOM      5  H   LIG    1       -0.003  -2.799  -0.026  0.00  0.00    +0.169 HD
ATOM      6  C   LIG    1       -1.897  -2.098   0.058  0.00  0.00    +0.257 A 
ATOM      7  C   LIG    1       -2.728  -0.871   0.127  0.00  0.00    +0.050 A 
ATOM      8  C   LIG    1       -2.111   0.399   0.152  0.00  0.00    -0.003 A 
ATOM      9  C   LIG    1       -2.958   1.523   0.218  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1       -4.350   1.382   0.257  0.00  0.00    +0.039 A 
ATOM     11  C   LIG    1       -4.917   0.117   0.231  0.00  0.00    +0.124 A 
ATOM     12  F   LIG    1       -6.249  -0.010   0.268  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -4.122  -1.014   0.166  0.00  0.00    +0.052 A 
ATOM     14  O   LIG    1       -2.403  -3.215   0.035  0.00  0.00    -0.267 OA
ATOM     15  C   LIG    1       -0.634   0.488   0.109  0.00  0.00    +0.006 A 
ATOM     16  C   LIG    1        0.081   1.697   0.129  0.00  0.00    +0.011 A 
ATOM     17  C   LIG    1        1.481   1.716   0.085  0.00  0.00    +0.016 A 
ENDROOT
BRANCH   1  18
ATOM     18  C   LIG    1        3.692   0.604  -0.024  0.00  0.00    +0.339 C 
ATOM     19  O   LIG    1        4.308   1.657  -0.006  0.00  0.00    -0.245 OA
BRANCH  18  21
ATOM     20  C   LIG    1        5.665  -0.640  -0.129  0.00  0.00    +0.280 C 
ATOM     21  O   LIG    1        4.237  -0.636  -0.084  0.00  0.00    -0.464 OA
ENDBRANCH  18  21
ENDBRANCH   1  18
TORSDOF 2