REMARK  Name = BDB045688
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.766  -0.038  -0.001  0.00  0.00    +0.122 A 
ATOM      2  C   LIG    1        2.906   1.068  -0.006  0.00  0.00    +0.074 A 
ATOM      3  C   LIG    1        1.528   0.933  -0.092  0.00  0.00    +0.077 A 
ATOM      4  N   LIG    1        0.755   2.026  -0.101  0.00  0.00    -0.239 NA
ATOM      5  CA  LIG    1       -0.603   1.917  -0.196  0.00  0.00    +0.158 A 
ATOM      6  C   LIG    1       -1.229   0.658  -0.245  0.00  0.00    +0.040 A 
ATOM      7  C   LIG    1       -0.401  -0.471  -0.244  0.00  0.00    +0.059 A 
ATOM      8  N   LIG    1       -1.217  -1.574  -0.323  0.00  0.00    -0.353 N 
ATOM      9  H   LIG    1       -0.897  -2.532  -0.349  0.00  0.00    +0.166 HD
ATOM     10  C   LIG    1       -2.542  -1.217  -0.321  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -3.693  -2.014  -0.359  0.00  0.00    +0.042 A 
ATOM     12 BR   LIG    1       -3.584  -3.898  -0.445  0.00  0.00    -0.048 Br
ATOM     13  C   LIG    1       -4.938  -1.386  -0.327  0.00  0.00    +0.017 A 
ATOM     14  C   LIG    1       -5.023   0.000  -0.253  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1       -3.864   0.786  -0.216  0.00  0.00    +0.011 A 
ATOM     16  C   LIG    1       -2.589   0.177  -0.263  0.00  0.00    +0.011 A 
ATOM     17  C   LIG    1        1.007  -0.370  -0.171  0.00  0.00    +0.025 A 
ATOM     18  C   LIG    1        1.853  -1.498  -0.168  0.00  0.00    +0.015 A 
ATOM     19  C   LIG    1        3.234  -1.323  -0.083  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1  21
ATOM     20  C   LIG    1        6.017  -0.807   0.106  0.00  0.00    +0.277 C 
ATOM     21  O   LIG    1        5.095   0.276   0.087  0.00  0.00    -0.495 OA
ENDBRANCH   1  21
BRANCH   5  22
ATOM     22  C   LIG    1       -1.339   3.199  -0.253  0.00  0.00    +0.356 C 
ATOM     23  O   LIG    1       -1.165   4.174   0.455  0.00  0.00    -0.243 OA
BRANCH  22  24
ATOM     24  OXT LIG    1       -2.219   3.237  -1.274  0.00  0.00    -0.476 OA
ATOM     25  HXT LIG    1       -2.540   4.163  -1.261  0.00  0.00    +0.295 HD
ENDBRANCH  22  24
ENDBRANCH   5  22
TORSDOF 3