REMARK  Name = BDB023223
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.785   0.829   2.670  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.298   1.490   2.074  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.272  -0.460   2.833  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.831  -1.336   3.475  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.980  -0.638   2.132  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.500   0.405   1.403  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.664  -0.031   0.849  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.906  -1.348   1.210  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        4.072  -1.950   0.724  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.942  -1.226  -0.098  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.668   0.102  -0.459  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.369  -3.218   1.041  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.506   0.725   0.032  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.819  -1.733   2.035  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.566   0.821  -1.279  0.00  0.00    -0.324 N 
ATOM     16  C   LIG    1        6.492   0.278  -2.237  0.00  0.00    +0.143 C 
ATOM     17  C   LIG    1        6.611   1.697  -2.816  0.00  0.00    +0.200 C 
ATOM     18  F   LIG    1        6.623   1.801  -4.165  0.00  0.00    -0.242 F 
ATOM     19  C   LIG    1        5.264   1.947  -2.119  0.00  0.00    +0.143 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  20
ATOM     20  S   LIG    1       -2.242   1.343   3.252  0.00  0.00    +0.075 S 
ATOM     21  O   LIG    1       -2.252   1.138   4.684  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1       -2.458   2.667   2.707  0.00  0.00    -0.150 OA
BRANCH  20  30
ATOM     23  C   LIG    1       -3.963  -0.449  -3.162  0.00  0.00    +0.105 C 
ATOM     24  N   LIG    1       -3.615  -0.396  -1.743  0.00  0.00    -0.301 NA
ATOM     25  C   LIG    1       -4.712  -0.942  -0.929  0.00  0.00    +0.119 C 
ATOM     26  C   LIG    1       -4.485  -0.794   0.564  0.00  0.00    -0.028 A 
ATOM     27  C   LIG    1       -5.236  -1.599   1.437  0.00  0.00    +0.005 A 
ATOM     28  C   LIG    1       -5.081  -1.492   2.816  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1       -4.171  -0.580   3.340  0.00  0.00    +0.029 A 
ATOM     30  C   LIG    1       -3.417   0.239   2.485  0.00  0.00    +0.112 A 
ATOM     31  C   LIG    1       -3.583   0.163   1.084  0.00  0.00    -0.015 A 
ATOM     32  C   LIG    1       -2.788   1.002   0.107  0.00  0.00    +0.053 C 
ATOM     33  C   LIG    1       -3.345   0.983  -1.324  0.00  0.00    +0.089 C 
ENDBRANCH  20  30
ENDBRANCH   1  20
TORSDOF 4