REMARK  Name = BDB045871
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.961  -0.321   0.252  0.00  0.00    +0.095 A 
ATOM      2  C   LIG    1        0.823  -1.693   0.307  0.00  0.00    +0.047 A 
ATOM      3  C   LIG    1        1.790  -2.824   0.239  0.00  0.00    +0.056 C 
ATOM      4  C   LIG    1        1.097  -4.134  -0.141  0.00  0.00    +0.008 C 
ATOM      5  C   LIG    1       -0.161  -4.341   0.701  0.00  0.00    +0.022 C 
ATOM      6  C   LIG    1       -1.162  -3.205   0.483  0.00  0.00    +0.124 C 
ATOM      7  N   LIG    1       -0.531  -1.897   0.445  0.00  0.00    -0.324 N 
ATOM      8  C   LIG    1       -1.163  -0.674   0.434  0.00  0.00    +0.182 A 
ATOM      9  N   LIG    1       -0.264   0.292   0.338  0.00  0.00    -0.224 NA
ENDROOT
BRANCH   1  14
ATOM     10  C   LIG    1        4.569   1.896  -0.122  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        3.518   2.119  -1.014  0.00  0.00    +0.054 A 
ATOM     12  C   LIG    1        2.341   1.384  -0.881  0.00  0.00    +0.133 A 
ATOM     13  F   LIG    1        1.355   1.617  -1.761  0.00  0.00    -0.205 F 
ATOM     14  C   LIG    1        2.197   0.416   0.120  0.00  0.00    +0.037 A 
ATOM     15  C   LIG    1        3.265   0.189   0.999  0.00  0.00    +0.014 A 
ATOM     16  C   LIG    1        4.450   0.921   0.875  0.00  0.00    +0.016 A 
BRANCH  10  18
ATOM     17  O   LIG    1        6.928   2.130  -0.041  0.00  0.00    -0.245 OA
ATOM     18  C   LIG    1        5.841   2.646  -0.227  0.00  0.00    +0.337 C 
BRANCH  18  19
ATOM     19  O   LIG    1        5.668   3.955  -0.502  0.00  0.00    -0.477 OA
ATOM     20  H   LIG    1        4.746   4.271  -0.460  0.00  0.00    +0.295 HD
ENDBRANCH  18  19
ENDBRANCH  10  18
ENDBRANCH   1  14
BRANCH   8  21
ATOM     21  C   LIG    1       -2.597  -0.448   0.484  0.00  0.00    +0.229 C 
ATOM     22  O   LIG    1       -3.435  -1.347   0.540  0.00  0.00    -0.283 OA
BRANCH  21  23
ATOM     23  C   LIG    1       -3.114   0.946   0.458  0.00  0.00    +0.037 A 
ATOM     24  C   LIG    1       -4.130   1.316  -0.444  0.00  0.00    +0.066 A 
ATOM     25  C   LIG    1       -4.639   2.627  -0.382  0.00  0.00    +0.013 A 
ATOM     26  C   LIG    1       -4.143   3.547   0.544  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -3.134   3.172   1.427  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1       -2.624   1.875   1.389  0.00  0.00    +0.012 A 
BRANCH  24  29
ATOM     29  C   LIG    1       -4.679   0.351  -1.466  0.00  0.00    +0.418 C 
ATOM     30  F   LIG    1       -5.621  -0.488  -0.960  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1       -3.726  -0.426  -2.052  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1       -5.293   0.993  -2.505  0.00  0.00    -0.166 F 
ENDBRANCH  24  29
ENDBRANCH  21  23
ENDBRANCH   8  21
TORSDOF 6