REMARK  Name = BDB045867
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.847  -0.397   0.234  0.00  0.00    +0.095 A 
ATOM      2  C   LIG    1        0.648  -1.763   0.274  0.00  0.00    +0.047 A 
ATOM      3  C   LIG    1        1.560  -2.937   0.179  0.00  0.00    +0.056 C 
ATOM      4  C   LIG    1        0.801  -4.212  -0.194  0.00  0.00    +0.008 C 
ATOM      5  C   LIG    1       -0.452  -4.365   0.669  0.00  0.00    +0.022 C 
ATOM      6  C   LIG    1       -1.403  -3.184   0.471  0.00  0.00    +0.124 C 
ATOM      7  N   LIG    1       -0.711  -1.908   0.432  0.00  0.00    -0.324 N 
ATOM      8  C   LIG    1       -1.283  -0.659   0.453  0.00  0.00    +0.182 A 
ATOM      9  N   LIG    1       -0.348   0.270   0.344  0.00  0.00    -0.224 NA
ENDROOT
BRANCH   1  14
ATOM     10  C   LIG    1        4.543   1.668  -0.162  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        3.479   1.972  -1.014  0.00  0.00    +0.054 A 
ATOM     12  C   LIG    1        2.274   1.286  -0.875  0.00  0.00    +0.133 A 
ATOM     13  F   LIG    1        1.276   1.598  -1.716  0.00  0.00    -0.205 F 
ATOM     14  C   LIG    1        2.113   0.288   0.093  0.00  0.00    +0.037 A 
ATOM     15  C   LIG    1        3.192  -0.019   0.933  0.00  0.00    +0.014 A 
ATOM     16  C   LIG    1        4.406   0.663   0.802  0.00  0.00    +0.016 A 
BRANCH  10  18
ATOM     17  O   LIG    1        6.912   1.792  -0.152  0.00  0.00    -0.245 OA
ATOM     18  C   LIG    1        5.844   2.364  -0.276  0.00  0.00    +0.337 C 
BRANCH  18  19
ATOM     19  O   LIG    1        5.721   3.691  -0.485  0.00  0.00    -0.477 OA
ATOM     20  H   LIG    1        4.816   4.044  -0.394  0.00  0.00    +0.295 HD
ENDBRANCH  18  19
ENDBRANCH  10  18
ENDBRANCH   1  14
BRANCH   8  21
ATOM     21  C   LIG    1       -2.698  -0.357   0.540  0.00  0.00    +0.230 C 
ATOM     22  O   LIG    1       -3.605  -1.186   0.529  0.00  0.00    -0.283 OA
BRANCH  21  23
ATOM     23  C   LIG    1       -3.091   1.066   0.590  0.00  0.00    +0.055 A 
ATOM     24  C   LIG    1       -3.685   1.660  -0.541  0.00  0.00    +0.067 A 
ATOM     25  C   LIG    1       -4.067   3.012  -0.468  0.00  0.00    +0.013 A 
ATOM     26  C   LIG    1       -3.858   3.752   0.696  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -3.278   3.148   1.811  0.00  0.00    +0.021 A 
ATOM     28  C   LIG    1       -2.898   1.805   1.766  0.00  0.00    +0.052 A 
ATOM     29 CL   LIG    1       -2.248   1.109   3.208  0.00  0.00    -0.083 Cl
BRANCH  24  30
ATOM     30  C   LIG    1       -3.944   0.872  -1.800  0.00  0.00    +0.418 C 
ATOM     31  F   LIG    1       -2.932   0.030  -2.142  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1       -4.127   1.673  -2.889  0.00  0.00    -0.166 F 
ATOM     33  F   LIG    1       -5.069   0.112  -1.718  0.00  0.00    -0.166 F 
ENDBRANCH  24  30
ENDBRANCH  21  23
ENDBRANCH   8  21
TORSDOF 6