REMARK  Name = BDB050212
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        4.149  -0.014  -2.873  0.00  0.00    -0.275 OA
ATOM      2  C   LIG    1        3.090  -0.129  -2.255  0.00  0.00    +0.220 C 
ATOM      3  N   LIG    1        2.892   0.254  -0.930  0.00  0.00    -0.269 N 
ATOM      4  C   LIG    1        1.563   0.610  -0.423  0.00  0.00    +0.118 C 
ATOM      5  C   LIG    1        0.344  -0.022  -1.144  0.00  0.00    +0.021 C 
ATOM      6  C   LIG    1        0.811  -1.195  -2.018  0.00  0.00    +0.013 C 
ATOM      7  C   LIG    1       -0.308  -1.834  -2.835  0.00  0.00    +0.075 C 
ATOM      8  S   LIG    1       -1.569  -2.583  -1.780  0.00  0.00    -0.139 S 
ATOM      9  C   LIG    1       -2.021  -1.121  -0.736  0.00  0.00    +0.127 C 
ATOM     10  C   LIG    1       -3.078  -1.555   0.279  0.00  0.00    +0.013 A 
ATOM     11  C   LIG    1       -4.283  -0.906  -0.019  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1       -5.442  -1.071   0.715  0.00  0.00    +0.024 A 
ATOM     13  C   LIG    1       -5.394  -1.938   1.803  0.00  0.00    +0.003 A 
ATOM     14  C   LIG    1       -4.206  -2.615   2.120  0.00  0.00    +0.016 A 
ATOM     15  N   LIG    1       -4.144  -0.100  -1.134  0.00  0.00    -0.284 N 
ATOM     16  H   LIG    1       -4.871   0.464  -1.548  0.00  0.00    +0.155 HD
ATOM     17  C   LIG    1       -3.043  -2.430   1.357  0.00  0.00    +0.025 A 
ATOM     18 BR   LIG    1       -1.507  -3.419   1.848  0.00  0.00    -0.050 Br
ATOM     19  C   LIG    1       -2.854  -0.146  -1.636  0.00  0.00    +0.238 C 
ATOM     20  O   LIG    1       -2.469   0.492  -2.605  0.00  0.00    -0.274 OA
ATOM     21  C   LIG    1       -0.775  -0.406  -0.119  0.00  0.00    +0.053 C 
ATOM     22  C   LIG    1        1.874  -0.656  -2.977  0.00  0.00    +0.101 C 
ENDROOT
BRANCH   3  23
ATOM     23  C   LIG    1        4.028   0.520  -0.085  0.00  0.00    +0.072 A 
ATOM     24  C   LIG    1        5.198  -0.257  -0.164  0.00  0.00    +0.145 A 
ATOM     25  F   LIG    1        5.255  -1.339  -0.956  0.00  0.00    -0.204 F 
ATOM     26  C   LIG    1        6.300  -0.005   0.653  0.00  0.00    +0.040 A 
ATOM     27  C   LIG    1        6.253   1.026   1.586  0.00  0.00    +0.003 A 
ATOM     28  C   LIG    1        5.096   1.792   1.706  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1        3.990   1.536   0.885  0.00  0.00    +0.026 A 
ENDBRANCH   3  23
BRANCH  21  30
ATOM     30  C   LIG    1       -1.160   0.787   0.773  0.00  0.00    -0.042 A 
ATOM     31  C   LIG    1       -1.513   2.039   0.242  0.00  0.00    +0.005 A 
ATOM     32  C   LIG    1       -1.864   3.099   1.082  0.00  0.00    +0.015 A 
ATOM     33  C   LIG    1       -1.865   2.920   2.462  0.00  0.00    +0.018 A 
ATOM     34 BR   LIG    1       -2.342   4.354   3.596  0.00  0.00    -0.050 Br
ATOM     35  C   LIG    1       -1.512   1.692   3.010  0.00  0.00    +0.015 A 
ATOM     36  C   LIG    1       -1.160   0.632   2.171  0.00  0.00    +0.005 A 
ENDBRANCH  21  30
TORSDOF 2