REMARK  Name = BDB050216
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.200  -0.404   0.615  0.00  0.00    +0.020 C 
ATOM      2  C   LIG    1        0.934  -1.121   0.076  0.00  0.00    +0.066 C 
ATOM      3  C   LIG    1       -0.190  -0.161  -0.426  0.00  0.00    +0.059 C 
ATOM      4  C   LIG    1       -0.646   0.914   0.608  0.00  0.00    +0.128 C 
ATOM      5  C   LIG    1       -1.717   1.882   0.106  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1       -2.853   1.755   0.915  0.00  0.00    +0.039 A 
ATOM      7  C   LIG    1       -4.011   2.483   0.725  0.00  0.00    +0.024 A 
ATOM      8  C   LIG    1       -4.032   3.393  -0.329  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1       -2.904   3.555  -1.149  0.00  0.00    +0.016 A 
ATOM     10  N   LIG    1       -2.644   0.819   1.912  0.00  0.00    -0.284 N 
ATOM     11  H   LIG    1       -3.311   0.554   2.622  0.00  0.00    +0.155 HD
ATOM     12  C   LIG    1       -1.739   2.804  -0.933  0.00  0.00    +0.025 A 
ATOM     13 BR   LIG    1       -0.265   3.126  -2.074  0.00  0.00    -0.050 Br
ATOM     14  C   LIG    1       -1.380   0.260   1.825  0.00  0.00    +0.238 C 
ATOM     15  O   LIG    1       -0.954  -0.604   2.578  0.00  0.00    -0.274 OA
ATOM     16  S   LIG    1        0.775   1.895   1.266  0.00  0.00    -0.139 S 
ATOM     17  C   LIG    1        1.878   0.555   1.768  0.00  0.00    +0.075 C 
ENDROOT
BRANCH   3  18
ATOM     18  C   LIG    1       -1.374  -0.938  -1.029  0.00  0.00    -0.041 A 
ATOM     19  C   LIG    1       -1.862  -0.583  -2.299  0.00  0.00    +0.005 A 
ATOM     20  C   LIG    1       -2.946  -1.257  -2.866  0.00  0.00    +0.015 A 
ATOM     21  C   LIG    1       -3.552  -2.299  -2.172  0.00  0.00    +0.018 A 
ATOM     22 BR   LIG    1       -5.021  -3.209  -2.936  0.00  0.00    -0.050 Br
ATOM     23  C   LIG    1       -3.080  -2.675  -0.919  0.00  0.00    +0.015 A 
ATOM     24  C   LIG    1       -1.996  -1.999  -0.351  0.00  0.00    +0.005 A 
ENDBRANCH   3  18
BRANCH   2  25
ATOM     25  C   LIG    1        1.346  -1.998  -1.099  0.00  0.00    +0.227 C 
ATOM     26  O   LIG    1        1.469  -3.216  -1.012  0.00  0.00    -0.301 OA
ENDBRANCH   2  25
BRANCH   1  27
ATOM     27  C   LIG    1        3.250  -1.430   1.107  0.00  0.00    +0.125 C 
BRANCH  27  28
ATOM     28  C   LIG    1        4.577  -0.785   1.427  0.00  0.00    +0.307 C 
ATOM     29  O   LIG    1        5.008  -0.628   2.560  0.00  0.00    -0.251 OA
BRANCH  28  31
ATOM     30  C   LIG    1        6.464   0.235   0.497  0.00  0.00    +0.280 C 
ATOM     31  O   LIG    1        5.200  -0.393   0.282  0.00  0.00    -0.468 OA
ENDBRANCH  28  31
ENDBRANCH  27  28
ENDBRANCH   1  27
TORSDOF 5