REMARK  Name = BDB004061
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.102   0.694  -0.814  0.00  0.00    +0.221 A 
ATOM      2  N   LIG    1       -1.432   0.658  -0.612  0.00  0.00    -0.196 NA
ATOM      3  C   LIG    1       -2.237   1.323  -1.468  0.00  0.00    +0.164 A 
ATOM      4  C   LIG    1       -1.709   2.041  -2.526  0.00  0.00    +0.181 A 
ATOM      5  F   LIG    1       -2.486   2.704  -3.392  0.00  0.00    -0.200 F 
ATOM      6  C   LIG    1       -0.347   2.029  -2.662  0.00  0.00    +0.156 A 
ATOM      7  N   LIG    1        0.472   1.364  -1.825  0.00  0.00    -0.220 NA
ENDROOT
BRANCH   1   8
ATOM      8  N   LIG    1        0.644  -0.037   0.105  0.00  0.00    -0.284 N 
ATOM      9  H   LIG    1        0.012  -0.469   0.764  0.00  0.00    +0.155 HD
BRANCH   8  13
ATOM     10  C   LIG    1        4.738  -0.735   0.819  0.00  0.00    +0.105 A 
ATOM     11  C   LIG    1        4.371   0.165  -0.180  0.00  0.00    +0.030 A 
ATOM     12  C   LIG    1        3.014   0.407  -0.427  0.00  0.00    +0.025 A 
ATOM     13  C   LIG    1        2.013  -0.225   0.320  0.00  0.00    +0.034 A 
ATOM     14  C   LIG    1        2.414  -1.121   1.327  0.00  0.00    +0.025 A 
ATOM     15  C   LIG    1        3.765  -1.375   1.584  0.00  0.00    +0.030 A 
BRANCH  10  16
ATOM     16  S   LIG    1        6.451  -1.050   1.141  0.00  0.00    +0.056 S 
ATOM     17  O   LIG    1        6.590  -1.471   2.515  0.00  0.00    -0.153 OA
ATOM     18  O   LIG    1        7.233   0.024   0.572  0.00  0.00    -0.153 OA
BRANCH  16  19
ATOM     19  N   LIG    1        6.735  -2.389   0.158  0.00  0.00    -0.204 NA
ATOM     20  H   LIG    1        7.410  -2.128  -0.563  0.00  0.00    +0.144 HD
ATOM     21  H   LIG    1        5.883  -2.780  -0.243  0.00  0.00    +0.144 HD
ENDBRANCH  16  19
ENDBRANCH  10  16
ENDBRANCH   8  13
ENDBRANCH   1   8
BRANCH   3  22
ATOM     22  N   LIG    1       -3.642   1.341  -1.285  0.00  0.00    -0.296 N 
ATOM     23  H   LIG    1       -4.122   1.284  -2.182  0.00  0.00    +0.154 HD
BRANCH  22  24
ATOM     24  C   LIG    1       -4.419   0.778  -0.245  0.00  0.00    +0.051 A 
ATOM     25  C   LIG    1       -5.742   0.357  -0.496  0.00  0.00    +0.062 A 
ATOM     26 CL   LIG    1       -6.410   0.464  -2.091  0.00  0.00    -0.082 Cl
ATOM     27  C   LIG    1       -6.545  -0.169   0.520  0.00  0.00    +0.022 A 
ATOM     28  C   LIG    1       -6.045  -0.269   1.816  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1       -4.750   0.162   2.092  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1       -3.949   0.686   1.072  0.00  0.00    +0.025 A 
ENDBRANCH  22  24
ENDBRANCH   3  22
TORSDOF 6