REMARK  Name = BDB045880
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.845  -0.611  -0.656  0.00  0.00    +0.116 A 
ATOM      2  C   LIG    1        0.665  -1.874  -1.198  0.00  0.00    +0.165 A 
ATOM      3  N   LIG    1       -0.671  -2.181  -0.943  0.00  0.00    -0.281 N 
ATOM      4  C   LIG    1       -1.224  -3.395  -1.345  0.00  0.00    +0.096 A 
ATOM      5  C   LIG    1       -0.468  -4.291  -1.994  0.00  0.00    +0.038 A 
ATOM      6  C   LIG    1        0.940  -3.876  -2.229  0.00  0.00    +0.114 A 
ATOM      7  C   LIG    1       -1.225  -1.104  -0.282  0.00  0.00    +0.188 A 
ATOM      8  N   LIG    1        1.480  -2.752  -1.865  0.00  0.00    -0.235 NA
ATOM      9  N   LIG    1       -0.330  -0.148  -0.099  0.00  0.00    -0.222 NA
ENDROOT
BRANCH   1  13
ATOM     10  C   LIG    1        4.364   1.811  -0.636  0.00  0.00    +0.059 A 
ATOM     11  C   LIG    1        4.479   0.435  -0.842  0.00  0.00    +0.015 A 
ATOM     12  C   LIG    1        3.332  -0.368  -0.855  0.00  0.00    +0.011 A 
ATOM     13  C   LIG    1        2.062   0.191  -0.654  0.00  0.00    +0.004 A 
ATOM     14  C   LIG    1        1.968   1.574  -0.420  0.00  0.00    +0.011 A 
ATOM     15  C   LIG    1        3.109   2.383  -0.407  0.00  0.00    +0.015 A 
BRANCH  10  17
ATOM     16  O   LIG    1        6.634   2.282  -0.107  0.00  0.00    -0.245 OA
ATOM     17  C   LIG    1        5.594   2.633  -0.634  0.00  0.00    +0.337 C 
BRANCH  17  18
ATOM     18  O   LIG    1        5.449   3.790  -1.315  0.00  0.00    -0.477 OA
ATOM     19  H   LIG    1        4.621   3.853  -1.827  0.00  0.00    +0.295 HD
ENDBRANCH  17  18
ENDBRANCH  10  17
ENDBRANCH   1  13
BRANCH   7  20
ATOM     20  C   LIG    1       -2.592  -0.990   0.184  0.00  0.00    +0.230 C 
ATOM     21  O   LIG    1       -3.444  -1.874   0.129  0.00  0.00    -0.283 OA
BRANCH  20  22
ATOM     22  C   LIG    1       -2.994   0.278   0.829  0.00  0.00    +0.055 A 
ATOM     23  C   LIG    1       -3.204   0.308   2.222  0.00  0.00    +0.067 A 
ATOM     24  C   LIG    1       -3.604   1.518   2.816  0.00  0.00    +0.013 A 
ATOM     25  C   LIG    1       -3.786   2.667   2.045  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -3.585   2.620   0.666  0.00  0.00    +0.021 A 
ATOM     27  C   LIG    1       -3.196   1.427   0.052  0.00  0.00    +0.052 A 
ATOM     28 CL   LIG    1       -3.027   1.431  -1.668  0.00  0.00    -0.083 Cl
BRANCH  23  29
ATOM     29  C   LIG    1       -3.035  -0.926   3.071  0.00  0.00    +0.418 C 
ATOM     30  F   LIG    1       -1.951  -1.676   2.731  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1       -2.869  -0.635   4.394  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1       -4.112  -1.753   3.013  0.00  0.00    -0.166 F 
ENDBRANCH  23  29
ENDBRANCH  20  22
ENDBRANCH   7  20
TORSDOF 6