REMARK  Name = BDB036976
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.595  -2.325   0.593  0.00  0.00    +0.086 C 
ATOM      2  C   LIG    1        0.399  -1.219   0.319  0.00  0.00    +0.111 A 
ATOM      3  N   LIG    1       -0.024   0.065   0.026  0.00  0.00    -0.284 N 
ATOM      4  C   LIG    1        0.918   1.085  -0.160  0.00  0.00    +0.263 A 
ATOM      5  O   LIG    1        0.630   2.256  -0.399  0.00  0.00    -0.267 OA
ATOM      6  C   LIG    1        2.338   0.714  -0.089  0.00  0.00    +0.066 A 
ATOM      7  C   LIG    1        2.638  -0.619   0.160  0.00  0.00    +0.078 A 
ATOM      8  C   LIG    1        3.977  -1.010   0.221  0.00  0.00    +0.029 A 
ATOM      9  C   LIG    1        5.000  -0.076   0.033  0.00  0.00    +0.017 A 
ATOM     10  C   LIG    1        4.680   1.257  -0.216  0.00  0.00    +0.019 A 
ATOM     11 BR   LIG    1        6.061   2.522  -0.471  0.00  0.00    -0.050 Br
ATOM     12  C   LIG    1        3.350   1.663  -0.279  0.00  0.00    +0.030 A 
ATOM     13  N   LIG    1        1.644  -1.574   0.365  0.00  0.00    -0.234 NA
ENDROOT
BRANCH   3  14
ATOM     14  C   LIG    1       -1.436   0.489  -0.079  0.00  0.00    +0.178 C 
ATOM     15  C   LIG    1       -2.153   0.493   1.273  0.00  0.00    +0.242 C 
ATOM     16  O   LIG    1       -1.578   0.436   2.357  0.00  0.00    -0.273 OA
ATOM     17  N   LIG    1       -3.526   0.590   1.212  0.00  0.00    -0.255 N 
ATOM     18  H   LIG    1       -4.005   0.582   2.103  0.00  0.00    +0.158 HD
ATOM     19  C   LIG    1       -4.327   0.431   0.108  0.00  0.00    +0.219 C 
ATOM     20  O   LIG    1       -5.546   0.344   0.219  0.00  0.00    -0.275 OA
ATOM     21  C   LIG    1       -3.635   0.408  -1.237  0.00  0.00    +0.099 C 
ATOM     22  C   LIG    1       -2.258  -0.239  -1.142  0.00  0.00    +0.044 C 
ENDBRANCH   3  14
TORSDOF 1