REMARK  Name = BDB037097
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.064   0.571   1.183  0.00  0.00    -0.181 N 
ATOM      2  H   LIG    1        0.156   0.102   0.283  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        1.195   1.017   1.874  0.00  0.00    +0.266 C 
ATOM      4  O   LIG    1        1.161   1.433   3.022  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        2.484   0.974   1.132  0.00  0.00    +0.073 A 
ATOM      6  C   LIG    1        2.592   0.533  -0.188  0.00  0.00    +0.136 A 
ATOM      7  F   LIG    1        1.516   0.112  -0.869  0.00  0.00    -0.205 F 
ATOM      8  C   LIG    1        3.824   0.512  -0.846  0.00  0.00    +0.044 A 
ATOM      9  C   LIG    1        4.985   0.937  -0.189  0.00  0.00    -0.023 A 
ATOM     10  C   LIG    1        4.884   1.379   1.138  0.00  0.00    +0.006 A 
ATOM     11  C   LIG    1        3.647   1.398   1.792  0.00  0.00    +0.016 A 
BRANCH   9  12
ATOM     12  C   LIG    1        6.324   0.914  -0.888  0.00  0.00    +0.178 C 
BRANCH  12  13
ATOM     13  N   LIG    1        7.175  -0.151  -0.378  0.00  0.00    -0.267 N 
ATOM     14  N   LIG    1        8.127   0.124   0.539  0.00  0.00    -0.179 NA
ATOM     15  C   LIG    1        8.707  -1.058   0.758  0.00  0.00    +0.134 A 
ATOM     16  C   LIG    1        8.143  -2.085  -0.021  0.00  0.00    +0.041 A 
ATOM     17  C   LIG    1        7.157  -1.466  -0.754  0.00  0.00    +0.108 A 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -1.445   0.452   1.881  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -1.904   1.791   2.183  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -1.431  -0.600   2.875  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -2.054  -1.253  -0.206  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -2.449  -0.146   0.540  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -3.655   0.508   0.247  0.00  0.00    +0.036 A 
ATOM     24  C   LIG    1       -4.486   0.077  -0.807  0.00  0.00    -0.040 A 
ATOM     25  C   LIG    1       -4.053  -1.030  -1.557  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1       -2.849  -1.683  -1.266  0.00  0.00    +0.048 A 
BRANCH  24  27
ATOM     27  C   LIG    1       -5.805   0.816  -1.099  0.00  0.00    -0.013 C 
ATOM     28  C   LIG    1       -6.605   0.222  -2.281  0.00  0.00    +0.015 C 
ATOM     29  C   LIG    1       -5.508   2.291  -1.445  0.00  0.00    +0.015 C 
ATOM     30  C   LIG    1       -6.719   0.759   0.144  0.00  0.00    +0.015 C 
ENDBRANCH  24  27
BRANCH  21  32
ATOM     31  C   LIG    1       -1.045  -3.152   0.618  0.00  0.00    +0.277 C 
ATOM     32  O   LIG    1       -0.852  -1.864   0.025  0.00  0.00    -0.493 OA
ENDBRANCH  21  32
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 7