REMARK  Name = BDB058085
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.459  -3.013   0.698  0.00  0.00    +0.047 C 
ATOM      2  C   LIG    1       -1.757  -1.686   0.678  0.00  0.00    -0.008 A 
ATOM      3  C   LIG    1       -2.435  -0.468   0.835  0.00  0.00    +0.128 A 
ATOM      4  C   LIG    1       -1.718   0.737   0.916  0.00  0.00    -0.008 A 
ATOM      5  C   LIG    1       -2.385   2.053   1.202  0.00  0.00    +0.047 C 
ATOM      6  C   LIG    1       -0.329   0.723   0.694  0.00  0.00    +0.017 A 
ATOM      7  C   LIG    1        0.360  -0.472   0.454  0.00  0.00    +0.004 A 
ATOM      8  C   LIG    1       -0.368  -1.669   0.459  0.00  0.00    +0.017 A 
ENDROOT
BRANCH   7   9
ATOM      9  C   LIG    1        1.808  -0.481   0.219  0.00  0.00    +0.114 A 
ATOM     10  N   LIG    1        2.436  -1.560  -0.276  0.00  0.00    -0.078 NA
ATOM     11  O   LIG    1        3.770  -1.229  -0.371  0.00  0.00    -0.354 OA
ATOM     12  C   LIG    1        3.967   0.046   0.066  0.00  0.00    +0.168 A 
ATOM     13  C   LIG    1        2.750   0.559   0.450  0.00  0.00    +0.081 A 
BRANCH  12  14
ATOM     14  C   LIG    1        5.337   0.547   0.031  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1        6.395  -0.249  -0.438  0.00  0.00    +0.013 A 
ATOM     16  C   LIG    1        7.707   0.238  -0.468  0.00  0.00    +0.016 A 
ATOM     17  C   LIG    1        7.973   1.531  -0.028  0.00  0.00    +0.018 A 
ATOM     18 BR   LIG    1        9.742   2.193  -0.068  0.00  0.00    -0.050 Br
ATOM     19  C   LIG    1        6.942   2.339   0.441  0.00  0.00    +0.016 A 
ATOM     20  C   LIG    1        5.631   1.848   0.470  0.00  0.00    +0.013 A 
ENDBRANCH  12  14
ENDBRANCH   7   9
BRANCH   3  21
ATOM     21  O   LIG    1       -3.795  -0.468   1.003  0.00  0.00    -0.475 OA
BRANCH  21  22
ATOM     22  C   LIG    1       -4.566  -0.274  -0.198  0.00  0.00    +0.200 C 
ATOM     23  C   LIG    1       -5.455  -1.519  -0.375  0.00  0.00    +0.067 C 
ATOM     24  C   LIG    1       -5.527   0.898   0.088  0.00  0.00    +0.067 C 
BRANCH  22  25
ATOM     25  C   LIG    1       -3.839   0.034  -1.536  0.00  0.00    +0.348 C 
ATOM     26  O   LIG    1       -3.630   1.139  -2.014  0.00  0.00    -0.247 OA
BRANCH  25  27
ATOM     27  O   LIG    1       -3.390  -1.064  -2.182  0.00  0.00    -0.478 OA
ATOM     28  H   LIG    1       -2.892  -0.703  -2.945  0.00  0.00    +0.295 HD
ENDBRANCH  25  27
ENDBRANCH  22  25
ENDBRANCH  21  22
ENDBRANCH   3  21
TORSDOF 6