REMARK  Name = BDB046683
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.010   0.327   1.919  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1        0.678   0.148   0.750  0.00  0.00    +0.255 C 
ATOM      3  N   LIG    1        1.542  -0.012  -0.312  0.00  0.00    -0.278 N 
ATOM      4  H   LIG    1        1.117  -0.189  -1.220  0.00  0.00    +0.155 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -0.780   0.096   0.386  0.00  0.00    +0.122 A 
ATOM      6  C   LIG    1       -1.254   0.065  -1.015  0.00  0.00    +0.350 A 
ATOM      7  O   LIG    1       -0.464   0.073  -1.958  0.00  0.00    -0.244 OA
ATOM      8  O   LIG    1       -2.625   0.026  -1.228  0.00  0.00    -0.421 OA
ATOM      9  C   LIG    1       -3.552   0.018  -0.168  0.00  0.00    +0.153 A 
ATOM     10  C   LIG    1       -3.096   0.051   1.148  0.00  0.00    +0.021 A 
ATOM     11  C   LIG    1       -4.024   0.043   2.192  0.00  0.00    +0.031 A 
ATOM     12  C   LIG    1       -5.391   0.003   1.905  0.00  0.00    +0.043 A 
ATOM     13  C   LIG    1       -5.844  -0.030   0.587  0.00  0.00    +0.039 A 
ATOM     14 CL   LIG    1       -6.528  -0.006   3.196  0.00  0.00    -0.083 Cl
ATOM     15  C   LIG    1       -4.919  -0.022  -0.456  0.00  0.00    +0.062 A 
ATOM     16 BR   LIG    1       -5.555  -0.067  -2.239  0.00  0.00    -0.046 Br
ATOM     17  C   LIG    1       -1.663   0.092   1.399  0.00  0.00    +0.031 A 
ENDBRANCH   2   5
BRANCH   3  18
ATOM     18  C   LIG    1        2.954  -0.024  -0.298  0.00  0.00    +0.076 A 
ATOM     19  C   LIG    1        3.626  -0.135  -1.528  0.00  0.00    +0.139 A 
ATOM     20  C   LIG    1        5.014  -0.232  -1.597  0.00  0.00    +0.067 A 
ATOM     21  C   LIG    1        5.756  -0.184  -0.422  0.00  0.00    +0.045 A 
ATOM     22 CL   LIG    1        7.472  -0.289  -0.486  0.00  0.00    -0.083 Cl
ATOM     23  C   LIG    1        5.116  -0.044   0.808  0.00  0.00    +0.022 A 
ATOM     24  C   LIG    1        3.719   0.035   0.869  0.00  0.00    +0.028 A 
BRANCH  19  25
ATOM     25  O   LIG    1        2.956  -0.139  -2.723  0.00  0.00    -0.505 OA
ATOM     26  H   LIG    1        2.209   0.482  -2.659  0.00  0.00    +0.292 HD
ENDBRANCH  19  25
ENDBRANCH   3  18
TORSDOF 3