REMARK  Name = BDB039897
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.371   0.839  -0.666  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -0.961   0.095   0.359  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -0.379  -0.400   1.031  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.007   1.445  -1.514  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        5.350  -0.302   0.533  0.00  0.00    +0.045 A 
ATOM      6  C   LIG    1        4.008  -0.556   0.903  0.00  0.00    +0.118 A 
ATOM      7  C   LIG    1        3.033   0.092   0.134  0.00  0.00    +0.149 A 
ATOM      8  C   LIG    1        3.296   0.940  -0.935  0.00  0.00    +0.022 A 
ATOM      9  C   LIG    1        2.033   1.367  -1.423  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        1.073   0.768  -0.631  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        4.629   1.184  -1.287  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.685  -0.010   0.315  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        5.638   0.559  -0.544  0.00  0.00    +0.024 A 
BRANCH   6  14
ATOM     14  C   LIG    1        3.663  -1.468   2.041  0.00  0.00    +0.423 C 
ATOM     15  F   LIG    1        4.112  -2.746   1.868  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1        2.317  -1.602   2.246  0.00  0.00    -0.166 F 
ATOM     17  F   LIG    1        4.155  -1.048   3.243  0.00  0.00    -0.166 F 
ENDBRANCH   6  14
BRANCH   5  19
ATOM     18  C   LIG    1        7.105   0.037   2.122  0.00  0.00    +0.129 C 
ATOM     19  N   LIG    1        6.384  -0.916   1.271  0.00  0.00    -0.335 N 
ATOM     20  C   LIG    1        7.255  -1.775   0.462  0.00  0.00    +0.129 C 
ENDBRANCH   5  19
ENDBRANCH   1  10
BRANCH   2  21
ATOM     21  S   LIG    1       -2.562   0.196   0.778  0.00  0.00    +0.075 S 
ATOM     22  O   LIG    1       -2.707  -0.663   1.936  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -2.888   1.602   0.833  0.00  0.00    -0.150 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -3.442  -0.598  -0.551  0.00  0.00    +0.116 A 
ATOM     25  C   LIG    1       -4.787  -0.280  -0.816  0.00  0.00    +0.009 A 
ATOM     26  C   LIG    1       -5.408  -0.916  -1.911  0.00  0.00    +0.010 A 
ATOM     27  C   LIG    1       -4.725  -1.845  -2.700  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1       -3.406  -2.169  -2.405  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1       -2.764  -1.552  -1.332  0.00  0.00    +0.029 A 
BRANCH  25  30
ATOM     30  C   LIG    1       -5.599   0.631   0.002  0.00  0.00    -0.016 A 
ATOM     31  C   LIG    1       -6.055   0.242   1.272  0.00  0.00    +0.008 A 
ATOM     32  C   LIG    1       -6.843   1.100   2.042  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -7.188   2.358   1.551  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -6.747   2.758   0.292  0.00  0.00    +0.001 A 
ATOM     35  C   LIG    1       -5.959   1.899  -0.478  0.00  0.00    +0.008 A 
ENDBRANCH  25  30
ENDBRANCH  21  24
ENDBRANCH   2  21
TORSDOF 6