REMARK  Name = BDB050213
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        4.161  -0.298  -2.853  0.00  0.00    -0.275 OA
ATOM      2  C   LIG    1        3.076  -0.168  -2.283  0.00  0.00    +0.220 C 
ATOM      3  N   LIG    1        2.897   0.293  -0.975  0.00  0.00    -0.271 N 
ATOM      4  C   LIG    1        1.675  -0.039  -0.235  0.00  0.00    +0.118 C 
ATOM      5  C   LIG    1        0.382  -0.147  -1.074  0.00  0.00    +0.021 C 
ATOM      6  C   LIG    1        0.684  -1.066  -2.266  0.00  0.00    +0.013 C 
ATOM      7  C   LIG    1       -0.505  -1.284  -3.199  0.00  0.00    +0.075 C 
ATOM      8  S   LIG    1       -1.877  -2.116  -2.369  0.00  0.00    -0.139 S 
ATOM      9  C   LIG    1       -2.130  -0.961  -0.945  0.00  0.00    +0.127 C 
ATOM     10  C   LIG    1       -3.265  -1.500  -0.076  0.00  0.00    +0.013 A 
ATOM     11  C   LIG    1       -4.349  -0.616  -0.151  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1       -5.537  -0.804   0.529  0.00  0.00    +0.024 A 
ATOM     13  C   LIG    1       -5.649  -1.943   1.322  0.00  0.00    +0.003 A 
ATOM     14  C   LIG    1       -4.586  -2.857   1.407  0.00  0.00    +0.016 A 
ATOM     15  N   LIG    1       -4.061   0.445  -0.990  0.00  0.00    -0.284 N 
ATOM     16  H   LIG    1       -4.683   1.209  -1.210  0.00  0.00    +0.155 HD
ATOM     17  C   LIG    1       -3.391  -2.642   0.704  0.00  0.00    +0.025 A 
ATOM     18 BR   LIG    1       -2.037  -3.954   0.859  0.00  0.00    -0.050 Br
ATOM     19  C   LIG    1       -2.781   0.347  -1.510  0.00  0.00    +0.238 C 
ATOM     20  O   LIG    1       -2.278   1.169  -2.263  0.00  0.00    -0.274 OA
ATOM     21  C   LIG    1       -0.802  -0.655  -0.180  0.00  0.00    +0.053 C 
ATOM     22  C   LIG    1        1.817  -0.441  -3.074  0.00  0.00    +0.101 C 
ENDROOT
BRANCH   3  23
ATOM     23  C   LIG    1        4.011   0.828  -0.223  0.00  0.00    +0.036 A 
ATOM     24  C   LIG    1        4.050   0.763   1.183  0.00  0.00    +0.026 A 
ATOM     25  C   LIG    1        5.119   1.305   1.907  0.00  0.00    +0.040 A 
ATOM     26  C   LIG    1        6.159   1.927   1.235  0.00  0.00    +0.124 A 
ATOM     27  F   LIG    1        7.180   2.447   1.928  0.00  0.00    -0.205 F 
ATOM     28  C   LIG    1        6.148   2.019  -0.147  0.00  0.00    +0.040 A 
ATOM     29  C   LIG    1        5.079   1.476  -0.869  0.00  0.00    +0.026 A 
ENDBRANCH   3  23
BRANCH  21  30
ATOM     30  C   LIG    1       -1.024   0.252   1.042  0.00  0.00    -0.042 A 
ATOM     31  C   LIG    1       -1.200   1.640   0.923  0.00  0.00    +0.005 A 
ATOM     32  C   LIG    1       -1.408   2.436   2.053  0.00  0.00    +0.015 A 
ATOM     33  C   LIG    1       -1.438   1.851   3.315  0.00  0.00    +0.018 A 
ATOM     34 BR   LIG    1       -1.721   2.927   4.843  0.00  0.00    -0.050 Br
ATOM     35  C   LIG    1       -1.257   0.480   3.459  0.00  0.00    +0.015 A 
ATOM     36  C   LIG    1       -1.049  -0.315   2.329  0.00  0.00    +0.005 A 
ENDBRANCH  21  30
TORSDOF 2