REMARK  Name = BDB004791
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.691   1.882  -3.440  0.00  0.00    +0.033 C 
ATOM      2  C   LIG    1       -0.829   1.652  -2.195  0.00  0.00    +0.099 C 
ENDROOT
BRANCH   2   3
ATOM      3  C   LIG    1        0.190   0.521  -2.242  0.00  0.00    -0.026 A 
ATOM      4  C   LIG    1        1.289   0.558  -1.357  0.00  0.00    +0.028 A 
ATOM      5  C   LIG    1        2.253  -0.453  -1.347  0.00  0.00    +0.034 A 
ATOM      6  C   LIG    1        2.119  -1.520  -2.240  0.00  0.00    +0.023 A 
ATOM      7  C   LIG    1        1.040  -1.576  -3.122  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1        0.081  -0.563  -3.121  0.00  0.00    +0.005 A 
BRANCH   5   9
ATOM      9  N   LIG    1        3.364  -0.475  -0.476  0.00  0.00    -0.281 N 
ATOM     10  H   LIG    1        3.989  -1.260  -0.597  0.00  0.00    +0.155 HD
ATOM     11  C   LIG    1        3.716   0.482   0.459  0.00  0.00    +0.248 C 
ATOM     12  O   LIG    1        3.160   1.555   0.662  0.00  0.00    -0.270 OA
BRANCH  11  13
ATOM     13  C   LIG    1        4.924   0.160   1.269  0.00  0.00    +0.040 A 
ATOM     14  C   LIG    1        5.210  -1.148   1.676  0.00  0.00    +0.052 A 
ATOM     15  C   LIG    1        6.348  -1.393   2.441  0.00  0.00    +0.138 A 
ATOM     16  F   LIG    1        6.603  -2.655   2.815  0.00  0.00    -0.204 F 
ATOM     17  C   LIG    1        7.200  -0.353   2.812  0.00  0.00    +0.053 A 
ATOM     18 BR   LIG    1        8.744  -0.696   3.847  0.00  0.00    -0.047 Br
ATOM     19  C   LIG    1        6.910   0.954   2.423  0.00  0.00    +0.019 A 
ATOM     20  C   LIG    1        5.769   1.210   1.657  0.00  0.00    +0.014 A 
ENDBRANCH  11  13
ENDBRANCH   5   9
ENDBRANCH   2   3
BRANCH   2  21
ATOM     21  N   LIG    1       -1.622   1.632  -0.957  0.00  0.00    -0.322 N 
ATOM     22  H   LIG    1       -0.997   1.679  -0.155  0.00  0.00    +0.148 HD
BRANCH  21  23
ATOM     23  C   LIG    1       -2.561   0.614  -0.711  0.00  0.00    +0.130 A 
ATOM     24  C   LIG    1       -3.289   0.628   0.500  0.00  0.00    +0.041 A 
ATOM     25  C   LIG    1       -4.200  -0.426   0.708  0.00  0.00    +0.088 A 
ATOM     26  C   LIG    1       -4.924  -0.438   1.920  0.00  0.00    +0.063 A 
ATOM     27  C   LIG    1       -4.754   0.575   2.884  0.00  0.00    +0.015 A 
ATOM     28  C   LIG    1       -3.869   1.617   2.664  0.00  0.00    +0.002 A 
ATOM     29  N   LIG    1       -4.364  -1.381  -0.234  0.00  0.00    -0.235 NA
ATOM     30  C   LIG    1       -3.648  -1.278  -1.358  0.00  0.00    +0.223 A 
ATOM     31  C   LIG    1       -3.145   1.644   1.481  0.00  0.00    +0.013 A 
ATOM     32  N   LIG    1       -2.764  -0.326  -1.643  0.00  0.00    -0.220 NA
BRANCH  26  33
ATOM     33  C   LIG    1       -5.915  -1.502   2.275  0.00  0.00    +0.244 C 
ATOM     34  O   LIG    1       -6.543  -1.471   3.328  0.00  0.00    -0.270 OA
ATOM     35  N   LIG    1       -6.113  -2.526   1.397  0.00  0.00    -0.325 N 
ATOM     36  H   LIG    1       -6.798  -3.235   1.616  0.00  0.00    +0.145 HD
ATOM     37  H   LIG    1       -5.624  -2.550   0.507  0.00  0.00    +0.145 HD
ENDBRANCH  26  33
ENDBRANCH  21  23
ENDBRANCH   2  21
TORSDOF 6