REMARK  Name = BDB052844
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.811   0.768   0.387  0.00  0.00    +0.219 A 
ATOM      2  N   LIG    1       -1.101   1.982  -0.238  0.00  0.00    -0.280 N 
ATOM      3  C   LIG    1        0.075   2.732  -0.336  0.00  0.00    +0.058 A 
ATOM      4  C   LIG    1        1.111   1.967   0.209  0.00  0.00    +0.016 A 
ATOM      5  C   LIG    1        2.414   2.512   0.261  0.00  0.00    +0.011 A 
ATOM      6  C   LIG    1        2.657   3.798  -0.225  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        1.615   4.558  -0.736  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1        0.315   4.048  -0.786  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1        0.551   0.735   0.659  0.00  0.00    +0.106 A 
ENDROOT
BRANCH   9  10
ATOM     10  C   LIG    1        1.245  -0.340   1.354  0.00  0.00    +0.252 C 
ATOM     11  N   LIG    1        2.234  -1.024   0.652  0.00  0.00    -0.295 N 
ATOM     12  C   LIG    1        2.503  -0.888  -0.785  0.00  0.00    +0.123 C 
ATOM     13  C   LIG    1        3.001  -2.209  -1.400  0.00  0.00    +0.100 C 
ATOM     14  N   LIG    1        4.214  -2.752  -0.766  0.00  0.00    -0.313 NA
ATOM     15  H   LIG    1        4.214  -3.766  -0.880  0.00  0.00    +0.122 HD
ATOM     16  C   LIG    1        4.302  -2.411   0.664  0.00  0.00    +0.100 C 
ATOM     17  C   LIG    1        2.963  -2.084   1.345  0.00  0.00    +0.123 C 
ATOM     18  O   LIG    1        0.967  -0.612   2.520  0.00  0.00    -0.270 OA
ENDBRANCH   9  10
BRANCH   2  19
ATOM     19  C   LIG    1       -2.388   2.371  -0.730  0.00  0.00    +0.050 A 
ATOM     20  C   LIG    1       -3.549   2.052  -0.012  0.00  0.00    +0.026 A 
ATOM     21  C   LIG    1       -4.803   2.426  -0.501  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -4.907   3.112  -1.710  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -3.759   3.422  -2.434  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -2.502   3.053  -1.949  0.00  0.00    +0.026 A 
ENDBRANCH   2  19
BRANCH   1  25
ATOM     25  O   LIG    1       -1.782  -0.135   0.589  0.00  0.00    -0.438 OA
BRANCH  25  28
ATOM     26  C   LIG    1       -2.347  -1.859   2.769  0.00  0.00    +0.047 C 
ATOM     27  C   LIG    1       -1.823  -2.364   1.456  0.00  0.00    -0.008 A 
ATOM     28  C   LIG    1       -1.541  -1.476   0.406  0.00  0.00    +0.136 A 
ATOM     29  C   LIG    1       -1.091  -1.948  -0.829  0.00  0.00    +0.085 A 
ATOM     30  C   LIG    1       -0.876  -3.309  -0.995  0.00  0.00    +0.127 A 
ATOM     31  F   LIG    1       -0.418  -3.764  -2.169  0.00  0.00    -0.205 F 
ATOM     32  C   LIG    1       -1.120  -4.206   0.038  0.00  0.00    +0.039 A 
ATOM     33  C   LIG    1       -1.599  -3.735   1.262  0.00  0.00    +0.010 A 
ENDBRANCH  25  28
ENDBRANCH   1  25
TORSDOF 4