REMARK  Name = BDB050202
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        4.083  -1.166  -2.702  0.00  0.00    -0.275 OA
ATOM      2  C   LIG    1        3.018  -0.850  -2.171  0.00  0.00    +0.220 C 
ATOM      3  N   LIG    1        2.889  -0.111  -0.990  0.00  0.00    -0.271 N 
ATOM      4  C   LIG    1        1.660  -0.199  -0.193  0.00  0.00    +0.118 C 
ATOM      5  C   LIG    1        0.350  -0.399  -0.987  0.00  0.00    +0.021 C 
ATOM      6  C   LIG    1        0.575  -1.568  -1.957  0.00  0.00    +0.013 C 
ATOM      7  C   LIG    1       -0.641  -1.902  -2.819  0.00  0.00    +0.075 C 
ATOM      8  S   LIG    1       -2.048  -2.448  -1.829  0.00  0.00    -0.139 S 
ATOM      9  C   LIG    1       -2.206  -1.003  -0.683  0.00  0.00    +0.127 C 
ATOM     10  C   LIG    1       -3.359  -1.271   0.283  0.00  0.00    +0.013 A 
ATOM     11  C   LIG    1       -4.386  -0.355   0.025  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1       -5.572  -0.318   0.731  0.00  0.00    +0.024 A 
ATOM     13  C   LIG    1       -5.744  -1.253   1.749  0.00  0.00    +0.003 A 
ATOM     14  C   LIG    1       -4.739  -2.194   2.023  0.00  0.00    +0.016 A 
ATOM     15  N   LIG    1       -4.045   0.482  -1.022  0.00  0.00    -0.284 N 
ATOM     16  H   LIG    1       -4.622   1.221  -1.398  0.00  0.00    +0.155 HD
ATOM     17  C   LIG    1       -3.543  -2.211   1.289  0.00  0.00    +0.025 A 
ATOM     18 BR   LIG    1       -2.272  -3.545   1.717  0.00  0.00    -0.050 Br
ATOM     19  C   LIG    1       -2.782   0.194  -1.512  0.00  0.00    +0.238 C 
ATOM     20  O   LIG    1       -2.241   0.803  -2.423  0.00  0.00    -0.274 OA
ATOM     21  C   LIG    1       -0.850  -0.628  -0.004  0.00  0.00    +0.053 C 
ATOM     22  C   LIG    1        1.731  -1.202  -2.882  0.00  0.00    +0.101 C 
ENDROOT
BRANCH   3  23
ATOM     23  C   LIG    1        4.045   0.499  -0.371  0.00  0.00    +0.036 A 
ATOM     24  C   LIG    1        5.140   0.925  -1.141  0.00  0.00    +0.025 A 
ATOM     25  C   LIG    1        6.255   1.539  -0.554  0.00  0.00    +0.022 A 
ATOM     26  C   LIG    1        6.288   1.746   0.818  0.00  0.00    +0.041 A 
ATOM     27 CL   LIG    1        7.652   2.501   1.543  0.00  0.00    -0.084 Cl
ATOM     28  C   LIG    1        5.216   1.346   1.606  0.00  0.00    +0.022 A 
ATOM     29  C   LIG    1        4.104   0.732   1.015  0.00  0.00    +0.025 A 
ENDBRANCH   3  23
BRANCH  21  30
ATOM     30  C   LIG    1       -0.995   0.529   0.999  0.00  0.00    -0.042 A 
ATOM     31  C   LIG    1       -1.086   1.870   0.587  0.00  0.00    +0.005 A 
ATOM     32  C   LIG    1       -1.224   2.898   1.522  0.00  0.00    +0.015 A 
ATOM     33  C   LIG    1       -1.271   2.598   2.880  0.00  0.00    +0.018 A 
ATOM     34 BR   LIG    1       -1.461   3.989   4.144  0.00  0.00    -0.050 Br
ATOM     35  C   LIG    1       -1.174   1.279   3.312  0.00  0.00    +0.015 A 
ATOM     36  C   LIG    1       -1.034   0.252   2.376  0.00  0.00    +0.005 A 
ENDBRANCH  21  30
TORSDOF 2