REMARK  Name = BDB048029
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.169   0.485   0.397  0.00  0.00    +0.280 C 
ATOM      2  N   LIG    1        0.383  -0.785   0.926  0.00  0.00    -0.180 N 
ATOM      3  H   LIG    1       -0.271  -1.538   0.743  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.024   1.353   0.348  0.00  0.00    -0.267 OA
ENDROOT
BRANCH   1  13
ATOM      5  N   LIG    1       -2.350   0.489   0.557  0.00  0.00    -0.336 N 
ATOM      6  C   LIG    1       -3.428   0.668  -0.294  0.00  0.00    +0.050 A 
ATOM      7  C   LIG    1       -2.909   0.961  -1.556  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -3.796   1.206  -2.624  0.00  0.00    +0.010 A 
ATOM      9  C   LIG    1       -5.175   1.149  -2.400  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -5.673   0.860  -1.134  0.00  0.00    +0.002 A 
ATOM     11  C   LIG    1       -1.497   0.951  -1.442  0.00  0.00    +0.041 A 
ATOM     12  C   LIG    1       -4.812   0.618  -0.059  0.00  0.00    +0.026 A 
ATOM     13  C   LIG    1       -1.162   0.616  -0.141  0.00  0.00    +0.107 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -2.812  -1.105   2.407  0.00  0.00    +0.027 C 
ATOM     15  C   LIG    1       -2.471   0.320   2.001  0.00  0.00    +0.119 C 
ENDBRANCH   5  15
ENDBRANCH   1  13
BRANCH   2  16
ATOM     16  S   LIG    1        1.749  -1.258   1.727  0.00  0.00    +0.075 S 
ATOM     17  O   LIG    1        1.578  -2.676   1.970  0.00  0.00    -0.150 OA
ATOM     18  O   LIG    1        1.988  -0.346   2.823  0.00  0.00    -0.150 OA
BRANCH  16  19
ATOM     19  C   LIG    1        3.037  -1.078   0.520  0.00  0.00    +0.109 A 
ATOM     20  C   LIG    1        3.848   0.062   0.531  0.00  0.00    +0.041 A 
ATOM     21  C   LIG    1        4.886   0.195  -0.405  0.00  0.00    +0.057 A 
ATOM     22  C   LIG    1        5.090  -0.833  -1.342  0.00  0.00    +0.012 A 
ATOM     23  C   LIG    1        4.289  -1.977  -1.335  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1        3.264  -2.106  -0.400  0.00  0.00    +0.029 A 
BRANCH  21  25
ATOM     25  C   LIG    1        5.745   1.437  -0.434  0.00  0.00    +0.417 C 
ATOM     26  F   LIG    1        5.822   2.069   0.769  0.00  0.00    -0.166 F 
ATOM     27  F   LIG    1        5.287   2.363  -1.320  0.00  0.00    -0.166 F 
ATOM     28  F   LIG    1        7.033   1.177  -0.799  0.00  0.00    -0.166 F 
ENDBRANCH  21  25
ENDBRANCH  16  19
ENDBRANCH   2  16
TORSDOF 5