REMARK  Name = BDB039809
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.510   1.958   0.035  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.977   2.814  -0.044  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.919   0.702   0.204  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.567  -0.334   0.155  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.517   0.763   0.393  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.208  -0.424   0.393  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.524  -0.139   0.580  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.703   1.225   0.706  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        4.007   1.683   0.901  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        5.068   0.768   0.967  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.880  -0.624   0.852  0.00  0.00    +0.035 A 
ATOM     12  F   LIG    1        4.257   2.994   1.023  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.559  -1.077   0.639  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.412   1.804   0.588  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.962  -1.516   0.902  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        7.232  -1.063   1.470  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        5.700  -2.952   1.011  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -3.153   2.205  -0.045  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -3.712   1.686   1.181  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -3.294   3.604  -0.398  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -4.716   0.365  -1.420  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -3.655   1.270  -1.460  0.00  0.00    +0.151 A 
ATOM     23  C   LIG    1       -2.944   1.467  -2.655  0.00  0.00    +0.047 A 
ATOM     24  C   LIG    1       -3.294   0.745  -3.793  0.00  0.00    +0.020 A 
ATOM     25 BR   LIG    1       -2.328   1.002  -5.397  0.00  0.00    -0.050 Br
ATOM     26  C   LIG    1       -4.355  -0.156  -3.762  0.00  0.00    +0.019 A 
ATOM     27  C   LIG    1       -5.073  -0.335  -2.578  0.00  0.00    +0.049 A 
BRANCH  21  28
ATOM     28  O   LIG    1       -5.499   0.216  -0.311  0.00  0.00    -0.490 OA
BRANCH  28  30
ATOM     29  C   LIG    1       -6.010  -1.043   1.655  0.00  0.00    +0.048 C 
ATOM     30  C   LIG    1       -5.222  -1.023   0.358  0.00  0.00    +0.226 C 
ENDBRANCH  28  30
ENDBRANCH  21  28
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 6