REMARK  Name = BDB023222
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        2.331  -0.932  -1.396  0.00  0.00    -0.265 OA
ATOM      2  C   LIG    1        1.392  -0.976  -0.617  0.00  0.00    +0.298 C 
ATOM      3  N   LIG    1        1.531  -1.238   0.747  0.00  0.00    -0.179 N 
ATOM      4  H   LIG    1        0.700  -1.267   1.332  0.00  0.00    +0.177 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        0.015  -0.740  -0.989  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -0.962  -0.783  -0.024  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -2.150  -0.529  -0.640  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1       -1.953  -0.320  -1.996  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1       -3.080  -0.050  -2.781  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1       -4.346   0.005  -2.189  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -4.517  -0.199  -0.811  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1       -2.960   0.157  -4.099  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -3.395  -0.483  -0.013  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1       -0.559  -0.456  -2.215  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1       -5.804  -0.151  -0.236  0.00  0.00    -0.324 N 
ATOM     16  C   LIG    1       -6.154   0.088   1.133  0.00  0.00    +0.143 C 
ATOM     17  C   LIG    1       -7.591   0.356   0.660  0.00  0.00    +0.200 C 
ATOM     18  F   LIG    1       -8.477  -0.657   0.826  0.00  0.00    -0.242 F 
ATOM     19  C   LIG    1       -6.977   0.502  -0.740  0.00  0.00    +0.143 C 
ENDBRANCH  11  15
ENDBRANCH   2   5
BRANCH   3  20
ATOM     20  S   LIG    1        2.927  -1.671   1.514  0.00  0.00    +0.075 S 
ATOM     21  O   LIG    1        2.531  -1.898   2.891  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1        3.577  -2.728   0.778  0.00  0.00    -0.150 OA
BRANCH  20  23
ATOM     23  C   LIG    1        3.887  -0.173   1.496  0.00  0.00    +0.119 A 
ATOM     24  C   LIG    1        4.926   0.097   0.563  0.00  0.00    +0.027 A 
ATOM     25  C   LIG    1        5.608   1.323   0.751  0.00  0.00    +0.073 A 
ATOM     26  C   LIG    1        6.640   1.676  -0.107  0.00  0.00    +0.028 A 
ATOM     27  C   LIG    1        7.036   0.862  -1.167  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        6.381  -0.338  -1.379  0.00  0.00    +0.001 A 
ATOM     29  N   LIG    1        5.316   2.192   1.732  0.00  0.00    -0.255 NA
ATOM     30  C   LIG    1        4.333   1.890   2.596  0.00  0.00    +0.113 A 
ATOM     31  C   LIG    1        5.341  -0.716  -0.529  0.00  0.00    +0.012 A 
ATOM     32  C   LIG    1        3.597   0.733   2.524  0.00  0.00    +0.049 A 
ENDBRANCH  20  23
ENDBRANCH   3  20
TORSDOF 4