REMARK  Name = BDB023359
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.038   0.531  -0.993  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.372   1.219  -1.612  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.723  -0.275  -0.138  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        0.207  -1.031   0.671  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        2.151  -0.062  -0.270  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.967  -0.623   0.679  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        4.250  -0.304   0.368  0.00  0.00    +0.136 A 
ATOM      8  C   LIG    1        4.287   0.465  -0.785  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        5.536   0.888  -1.270  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1        6.692   0.518  -0.564  0.00  0.00    +0.013 A 
ATOM     11  C   LIG    1        6.623  -0.255   0.610  0.00  0.00    +0.058 A 
ATOM     12  C   LIG    1        5.375  -0.690   1.092  0.00  0.00    +0.059 A 
ATOM     13  C   LIG    1        2.934   0.617  -1.192  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  C   LIG    1        7.889  -0.654   1.332  0.00  0.00    +0.418 C 
ATOM     15  F   LIG    1        8.882   0.271   1.214  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1        8.406  -1.821   0.861  0.00  0.00    -0.166 F 
ATOM     17  F   LIG    1        7.708  -0.835   2.670  0.00  0.00    -0.166 F 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -1.617   0.190  -1.412  0.00  0.00    +0.077 S 
ATOM     19  O   LIG    1       -1.650  -1.222  -1.720  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -1.911   1.198  -2.412  0.00  0.00    -0.150 OA
BRANCH  18  30
ATOM     21  C   LIG    1       -6.284  -1.724  -2.144  0.00  0.00    +0.065 C 
ATOM     22  C   LIG    1       -5.750  -0.977  -0.959  0.00  0.00    +0.039 A 
ATOM     23  N   LIG    1       -4.466  -0.554  -1.023  0.00  0.00    -0.250 NA
ATOM     24  C   LIG    1       -3.917   0.110   0.018  0.00  0.00    +0.098 A 
ATOM     25  C   LIG    1       -4.686   0.395   1.169  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -4.138   1.113   2.245  0.00  0.00    +0.010 A 
ATOM     27  C   LIG    1       -2.826   1.570   2.196  0.00  0.00    +0.003 A 
ATOM     28  C   LIG    1       -2.051   1.300   1.075  0.00  0.00    +0.031 A 
ATOM     29  C   LIG    1       -6.013  -0.047   1.215  0.00  0.00    +0.012 A 
ATOM     30  C   LIG    1       -2.595   0.561   0.011  0.00  0.00    +0.134 A 
ATOM     31  C   LIG    1       -6.554  -0.744   0.143  0.00  0.00    +0.023 A 
ENDBRANCH  18  30
ENDBRANCH   1  18
TORSDOF 4