REMARK  Name = BDB046641
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.087   0.478   0.304  0.00  0.00    +0.132 C 
ATOM      2  C   LIG    1       -0.363  -0.738  -0.606  0.00  0.00    +0.117 C 
ATOM      3  N   LIG    1        0.577  -1.842  -0.345  0.00  0.00    -0.335 N 
ATOM      4  H   LIG    1        0.367  -2.654  -0.926  0.00  0.00    +0.147 HD
ATOM      5  C   LIG    1        1.928  -1.472  -0.429  0.00  0.00    +0.037 A 
ATOM      6  C   LIG    1        2.363  -0.189  -0.085  0.00  0.00    +0.032 A 
ATOM      7  C   LIG    1        3.716   0.132  -0.069  0.00  0.00    +0.051 A 
ATOM      8  C   LIG    1        4.671  -0.831  -0.399  0.00  0.00    +0.014 A 
ATOM      9  C   LIG    1        4.258  -2.123  -0.716  0.00  0.00    +0.003 A 
ATOM     10  C   LIG    1        4.114   1.485   0.342  0.00  0.00    +0.273 A 
ATOM     11  O   LIG    1        5.290   1.831   0.344  0.00  0.00    -0.266 OA
ATOM     12  N   LIG    1        3.095   2.319   0.737  0.00  0.00    -0.242 N 
ATOM     13  H   LIG    1        3.350   3.260   1.022  0.00  0.00    +0.192 HD
ATOM     14  N   LIG    1        1.765   2.022   0.735  0.00  0.00    -0.174 NA
ATOM     15  C   LIG    1        2.896  -2.444  -0.710  0.00  0.00    +0.023 A 
ATOM     16  C   LIG    1        1.396   0.845   0.314  0.00  0.00    +0.084 A 
ENDROOT
BRANCH   2  17
ATOM     17  C   LIG    1       -1.778  -1.280  -0.405  0.00  0.00    -0.026 A 
ATOM     18  C   LIG    1       -2.120  -2.031   0.736  0.00  0.00    +0.008 A 
ATOM     19  C   LIG    1       -3.422  -2.502   0.912  0.00  0.00    +0.038 A 
ATOM     20  C   LIG    1       -4.388  -2.222  -0.046  0.00  0.00    +0.123 A 
ATOM     21  F   LIG    1       -5.637  -2.674   0.126  0.00  0.00    -0.205 F 
ATOM     22  C   LIG    1       -4.078  -1.478  -1.177  0.00  0.00    +0.038 A 
ATOM     23  C   LIG    1       -2.776  -1.008  -1.357  0.00  0.00    +0.008 A 
ENDBRANCH   2  17
BRANCH   1  26
ATOM     24  C   LIG    1       -1.420   2.654   2.110  0.00  0.00    +0.174 C 
ATOM     25  N   LIG    1       -1.443   2.601   0.671  0.00  0.00    -0.251 N 
ATOM     26  C   LIG    1       -0.874   1.672  -0.162  0.00  0.00    +0.138 A 
ATOM     27  N   LIG    1       -1.145   2.005  -1.412  0.00  0.00    -0.219 NA
ATOM     28  C   LIG    1       -1.889   3.141  -1.283  0.00  0.00    +0.245 A 
ATOM     29  N   LIG    1       -2.116   3.532  -0.029  0.00  0.00    -0.158 NA
ENDBRANCH   1  26
TORSDOF 2