REMARK  Name = BDB045872
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.534   0.339   0.184  0.00  0.00    +0.095 A 
ATOM      2  C   LIG    1       -0.396   1.712   0.148  0.00  0.00    +0.047 A 
ATOM      3  C   LIG    1       -1.363   2.846   0.096  0.00  0.00    +0.056 C 
ATOM      4  C   LIG    1       -0.703   4.172   0.480  0.00  0.00    +0.008 C 
ATOM      5  C   LIG    1        0.620   4.351  -0.262  0.00  0.00    +0.022 C 
ATOM      6  C   LIG    1        1.598   3.225   0.080  0.00  0.00    +0.124 C 
ATOM      7  N   LIG    1        0.965   1.919   0.099  0.00  0.00    -0.324 N 
ATOM      8  C   LIG    1        1.594   0.698   0.118  0.00  0.00    +0.183 A 
ATOM      9  N   LIG    1        0.696  -0.273   0.133  0.00  0.00    -0.224 NA
ENDROOT
BRANCH   1  14
ATOM     10  C   LIG    1       -4.123  -1.954   0.160  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -3.950  -0.949   1.117  0.00  0.00    +0.054 A 
ATOM     12  C   LIG    1       -2.777  -0.197   1.127  0.00  0.00    +0.133 A 
ATOM     13  F   LIG    1       -2.636   0.735   2.083  0.00  0.00    -0.205 F 
ATOM     14  C   LIG    1       -1.766  -0.419   0.188  0.00  0.00    +0.037 A 
ATOM     15  C   LIG    1       -1.938  -1.440  -0.757  0.00  0.00    +0.014 A 
ATOM     16  C   LIG    1       -3.112  -2.201  -0.776  0.00  0.00    +0.016 A 
BRANCH  10  18
ATOM     17  O   LIG    1       -6.305  -2.572   0.963  0.00  0.00    -0.245 OA
ATOM     18  C   LIG    1       -5.385  -2.732   0.183  0.00  0.00    +0.337 C 
BRANCH  18  19
ATOM     19  O   LIG    1       -5.434  -3.673  -0.776  0.00  0.00    -0.477 OA
ATOM     20  H   LIG    1       -6.306  -4.100  -0.642  0.00  0.00    +0.295 HD
ENDBRANCH  18  19
ENDBRANCH  10  18
ENDBRANCH   1  14
BRANCH   8  21
ATOM     21  C   LIG    1        3.025   0.460   0.122  0.00  0.00    +0.232 C 
ATOM     22  O   LIG    1        3.891   1.333   0.135  0.00  0.00    -0.283 OA
BRANCH  21  23
ATOM     23  C   LIG    1        3.466  -0.938   0.114  0.00  0.00    +0.079 A 
ATOM     24  C   LIG    1        3.560  -1.674  -1.067  0.00  0.00    +0.055 A 
ATOM     25 CL   LIG    1        3.184  -0.996  -2.609  0.00  0.00    -0.083 Cl
ATOM     26  C   LIG    1        3.983  -3.007  -1.017  0.00  0.00    +0.021 A 
ATOM     27  C   LIG    1        4.309  -3.597   0.208  0.00  0.00    +0.004 A 
ATOM     28  C   LIG    1        4.215  -2.854   1.385  0.00  0.00    +0.039 A 
ATOM     29  C   LIG    1        3.794  -1.528   1.331  0.00  0.00    +0.136 A 
ATOM     30  F   LIG    1        3.706  -0.833   2.475  0.00  0.00    -0.205 F 
ENDBRANCH  21  23
ENDBRANCH   8  21
TORSDOF 5