REMARK  Name = BDB023389
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.965   0.530   0.162  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.393   1.111   0.770  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.354  -0.237  -0.835  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.972  -0.963  -1.599  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.087  -0.118  -0.812  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.683   0.685   0.127  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.027   0.616  -0.075  0.00  0.00    +0.137 A 
ATOM      8  C   LIG    1        3.319  -0.230  -1.136  0.00  0.00    +0.033 A 
ATOM      9  C   LIG    1        4.668  -0.429  -1.498  0.00  0.00    +0.066 A 
ATOM     10  C   LIG    1        5.645   0.269  -0.744  0.00  0.00    +0.017 A 
ATOM     11  C   LIG    1        5.333   1.117   0.337  0.00  0.00    -0.040 A 
ATOM     12  C   LIG    1        3.982   1.298   0.673  0.00  0.00    +0.050 A 
ATOM     13  C   LIG    1        2.059  -0.698  -1.605  0.00  0.00    +0.063 A 
BRANCH   9  14
ATOM     14  C   LIG    1        5.080  -1.311  -2.646  0.00  0.00    +0.418 C 
ATOM     15  F   LIG    1        4.454  -2.521  -2.630  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1        6.414  -1.586  -2.670  0.00  0.00    -0.166 F 
ATOM     17  F   LIG    1        4.792  -0.756  -3.855  0.00  0.00    -0.166 F 
ENDBRANCH   9  14
BRANCH  11  18
ATOM     18  C   LIG    1        6.422   1.841   1.093  0.00  0.00    +0.019 C 
ATOM     19  C   LIG    1        6.521   1.703   2.595  0.00  0.00    +0.009 C 
ATOM     20  C   LIG    1        7.555   1.062   1.721  0.00  0.00    +0.009 C 
ENDBRANCH  11  18
ENDBRANCH   3   5
BRANCH   1  21
ATOM     21  S   LIG    1       -2.564   0.986   0.130  0.00  0.00    +0.077 S 
ATOM     22  O   LIG    1       -2.673   1.925   1.229  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -2.844   1.371  -1.235  0.00  0.00    -0.150 OA
BRANCH  21  33
ATOM     24  C   LIG    1       -7.486   1.779  -0.964  0.00  0.00    +0.065 C 
ATOM     25  C   LIG    1       -6.839   0.563  -0.375  0.00  0.00    +0.039 A 
ATOM     26  N   LIG    1       -5.503   0.615  -0.163  0.00  0.00    -0.250 NA
ATOM     27  C   LIG    1       -4.854  -0.452   0.352  0.00  0.00    +0.098 A 
ATOM     28  C   LIG    1       -5.567  -1.621   0.700  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1       -4.911  -2.728   1.266  0.00  0.00    +0.010 A 
ATOM     30  C   LIG    1       -3.542  -2.692   1.507  0.00  0.00    +0.003 A 
ATOM     31  C   LIG    1       -2.821  -1.553   1.171  0.00  0.00    +0.031 A 
ATOM     32  C   LIG    1       -6.949  -1.657   0.476  0.00  0.00    +0.012 A 
ATOM     33  C   LIG    1       -3.477  -0.458   0.584  0.00  0.00    +0.134 A 
ATOM     34  C   LIG    1       -7.595  -0.555  -0.070  0.00  0.00    +0.023 A 
ENDBRANCH  21  33
ENDBRANCH   1  21
TORSDOF 5