REMARK  Name = BDB021765
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.960  -0.461   0.801  0.00  0.00    -0.252 OA
ATOM      2  C   LIG    1       -2.169   0.564   0.167  0.00  0.00    +0.308 C 
ATOM      3  N   LIG    1       -1.183   1.387  -0.361  0.00  0.00    -0.269 N 
ATOM      4  H   LIG    1       -1.483   2.009  -1.096  0.00  0.00    +0.156 HD
ATOM      5  N   LIG    1       -3.424   1.075  -0.135  0.00  0.00    -0.269 N 
ATOM      6  H   LIG    1       -3.446   2.043  -0.414  0.00  0.00    +0.156 HD
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1        0.209   1.288  -0.162  0.00  0.00    +0.035 A 
ATOM      8  C   LIG    1        0.798   0.473   0.810  0.00  0.00    +0.025 A 
ATOM      9  C   LIG    1        2.188   0.437   0.960  0.00  0.00    +0.030 A 
ATOM     10  C   LIG    1        2.993   1.221   0.131  0.00  0.00    +0.106 A 
ATOM     11  C   LIG    1        2.422   2.050  -0.835  0.00  0.00    +0.030 A 
ATOM     12  C   LIG    1        1.031   2.082  -0.975  0.00  0.00    +0.025 A 
BRANCH  10  13
ATOM     13  S   LIG    1        4.755   1.156   0.327  0.00  0.00    +0.061 S 
ATOM     14  O   LIG    1        5.048   1.421   1.718  0.00  0.00    -0.153 OA
ATOM     15  O   LIG    1        5.363   1.937  -0.731  0.00  0.00    -0.153 OA
BRANCH  13  16
ATOM     16  N   LIG    1        5.099  -0.475   0.013  0.00  0.00    -0.177 NA
ATOM     17  C   LIG    1        4.799  -0.990  -1.351  0.00  0.00    +0.109 C 
ATOM     18  C   LIG    1        6.086  -1.651  -1.826  0.00  0.00    +0.018 C 
ATOM     19  C   LIG    1        6.746  -2.088  -0.534  0.00  0.00    +0.018 C 
ATOM     20  C   LIG    1        6.472  -0.905   0.381  0.00  0.00    +0.109 C 
ENDBRANCH  13  16
ENDBRANCH  10  13
ENDBRANCH   3   7
BRANCH   5  21
ATOM     21  C   LIG    1       -4.676   0.477   0.118  0.00  0.00    +0.035 A 
ATOM     22  C   LIG    1       -4.838  -0.842   0.546  0.00  0.00    +0.024 A 
ATOM     23  C   LIG    1       -6.118  -1.367   0.764  0.00  0.00    +0.014 A 
ATOM     24  C   LIG    1       -7.261  -0.587   0.548  0.00  0.00    +0.055 A 
ATOM     25  C   LIG    1       -7.096   0.737   0.119  0.00  0.00    +0.014 A 
ATOM     26  C   LIG    1       -5.817   1.260  -0.098  0.00  0.00    +0.024 A 
BRANCH  24  27
ATOM     27  C   LIG    1       -8.638  -1.147   0.806  0.00  0.00    +0.417 C 
ATOM     28  F   LIG    1       -9.588  -0.619  -0.017  0.00  0.00    -0.166 F 
ATOM     29  F   LIG    1       -8.711  -2.496   0.636  0.00  0.00    -0.166 F 
ATOM     30  F   LIG    1       -9.067  -0.904   2.074  0.00  0.00    -0.166 F 
ENDBRANCH  24  27
ENDBRANCH   5  21
TORSDOF 5