REMARK  Name = BDB039891
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.252  -0.336   1.059  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.872  -0.927   1.787  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.459   0.285   0.087  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        0.944   0.930  -0.831  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -0.959   0.026   0.248  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -1.797   0.439  -0.756  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -3.066   0.103  -0.407  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -3.078  -0.530   0.823  0.00  0.00    +0.033 A 
ATOM      9  C   LIG    1       -4.312  -0.954   1.349  0.00  0.00    +0.067 A 
ATOM     10  C   LIG    1       -5.469  -0.704   0.561  0.00  0.00    +0.036 A 
ATOM     11  C   LIG    1       -5.455  -0.041  -0.685  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1       -4.201   0.357  -1.178  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1       -1.716  -0.578   1.239  0.00  0.00    +0.063 A 
BRANCH   9  14
ATOM     14  C   LIG    1       -4.437  -1.687   2.656  0.00  0.00    +0.418 C 
ATOM     15  F   LIG    1       -4.139  -3.011   2.534  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1       -3.596  -1.206   3.615  0.00  0.00    -0.166 F 
ATOM     17  F   LIG    1       -5.686  -1.631   3.197  0.00  0.00    -0.166 F 
ENDBRANCH   9  14
BRANCH  11  18
ATOM     18  N   LIG    1       -6.637   0.162  -1.412  0.00  0.00    -0.336 N 
ATOM     19  C   LIG    1       -7.900   0.257  -0.677  0.00  0.00    +0.129 C 
ATOM     20  C   LIG    1       -6.586   0.919  -2.664  0.00  0.00    +0.129 C 
ENDBRANCH  11  18
ENDBRANCH   3   5
BRANCH   1  21
ATOM     21  S   LIG    1        2.817   0.131   1.401  0.00  0.00    +0.077 S 
ATOM     22  O   LIG    1        2.793   1.574   1.478  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1        3.159  -0.691   2.546  0.00  0.00    -0.150 OA
BRANCH  21  33
ATOM     24  C   LIG    1        7.381   2.390   1.694  0.00  0.00    +0.065 C 
ATOM     25  C   LIG    1        6.876   1.422   0.667  0.00  0.00    +0.039 A 
ATOM     26  N   LIG    1        5.619   0.948   0.831  0.00  0.00    -0.250 NA
ATOM     27  C   LIG    1        5.096   0.086  -0.068  0.00  0.00    +0.098 A 
ATOM     28  C   LIG    1        5.865  -0.353  -1.169  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1        5.346  -1.275  -2.094  0.00  0.00    +0.010 A 
ATOM     30  C   LIG    1        4.063  -1.786  -1.938  0.00  0.00    +0.003 A 
ATOM     31  C   LIG    1        3.287  -1.367  -0.865  0.00  0.00    +0.031 A 
ATOM     32  C   LIG    1        7.165   0.146  -1.320  0.00  0.00    +0.012 A 
ATOM     33  C   LIG    1        3.801  -0.427   0.044  0.00  0.00    +0.134 A 
ATOM     34  C   LIG    1        7.678   1.046  -0.396  0.00  0.00    +0.023 A 
ENDBRANCH  21  33
ENDBRANCH   1  21
TORSDOF 5