REMARK  Name = BDB045949
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.084  -2.193   1.506  0.00  0.00    -0.490 OA
ENDROOT
BRANCH   1   5
ATOM      2  C   LIG    1        2.832  -1.696   0.154  0.00  0.00    -0.044 A 
ATOM      3  C   LIG    1        1.861  -2.375  -0.590  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1        0.570  -2.530  -0.086  0.00  0.00    +0.046 A 
ATOM      5  C   LIG    1        0.223  -2.008   1.162  0.00  0.00    +0.121 A 
ATOM      6  C   LIG    1        1.193  -1.360   1.923  0.00  0.00    +0.046 A 
ATOM      7  C   LIG    1        2.488  -1.199   1.418  0.00  0.00    +0.007 A 
BRANCH   2   8
ATOM      8  C   LIG    1        4.219  -1.478  -0.411  0.00  0.00    +0.078 C 
BRANCH   8   9
ATOM      9  C   LIG    1        4.483  -0.055  -0.938  0.00  0.00    +0.230 C 
BRANCH   9  10
ATOM     10  C   LIG    1        3.424   0.335  -1.978  0.00  0.00    +0.334 C 
ATOM     11  O   LIG    1        2.647   1.275  -1.938  0.00  0.00    -0.248 OA
BRANCH  10  12
ATOM     12  O   LIG    1        3.441  -0.471  -3.064  0.00  0.00    -0.479 OA
ATOM     13  H   LIG    1        2.725  -0.108  -3.628  0.00  0.00    +0.295 HD
ENDBRANCH  10  12
ENDBRANCH   9  10
BRANCH   9  14
ATOM     14  O   LIG    1        4.565   0.835   0.179  0.00  0.00    -0.365 OA
BRANCH  14  16
ATOM     15  C   LIG    1        5.216   2.921  -0.942  0.00  0.00    +0.034 C 
ATOM     16  C   LIG    1        5.564   1.846   0.071  0.00  0.00    +0.157 C 
ENDBRANCH  14  16
ENDBRANCH   9  14
ENDBRANCH   8   9
ENDBRANCH   2   8
ENDBRANCH   1   5
BRANCH   1  17
ATOM     17  C   LIG    1       -1.637  -1.426   2.576  0.00  0.00    +0.250 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -1.861   0.048   2.224  0.00  0.00    +0.163 C 
BRANCH  18  19
ATOM     19  N   LIG    1       -2.775   0.246   1.106  0.00  0.00    -0.337 N 
ATOM     20  C   LIG    1       -2.392   0.591  -0.178  0.00  0.00    +0.050 A 
ATOM     21  C   LIG    1       -3.559   0.684  -0.939  0.00  0.00    +0.009 A 
ATOM     22  C   LIG    1       -3.459   1.013  -2.309  0.00  0.00    +0.026 A 
ATOM     23  C   LIG    1       -2.199   1.244  -2.866  0.00  0.00    +0.019 A 
ATOM     24  C   LIG    1       -1.047   1.158  -2.095  0.00  0.00    +0.017 A 
ATOM     25 BR   LIG    1       -2.061   1.686  -4.701  0.00  0.00    -0.050 Br
ATOM     26  C   LIG    1       -4.664   0.412  -0.073  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1       -6.062   0.372  -0.267  0.00  0.00    +0.010 A 
ATOM     28  C   LIG    1       -6.904   0.084   0.812  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -6.373  -0.160   2.074  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1       -4.992  -0.127   2.291  0.00  0.00    +0.026 A 
ATOM     31  C   LIG    1       -1.124   0.826  -0.739  0.00  0.00    +0.027 A 
ATOM     32  C   LIG    1       -4.153   0.158   1.200  0.00  0.00    +0.050 A 
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 10