REMARK  Name = BDB059781
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.882  -2.080  -3.008  0.00  0.00    +0.052 C 
ATOM      2  C   LIG    1        2.713  -1.385  -2.391  0.00  0.00    -0.005 A 
ATOM      3  C   LIG    1        2.662  -0.508  -1.322  0.00  0.00    -0.002 A 
ATOM      4  C   LIG    1        1.318  -0.113  -1.026  0.00  0.00    +0.029 A 
ATOM      5  C   LIG    1        0.385  -0.678  -1.876  0.00  0.00    +0.075 A 
ATOM      6  S   LIG    1        1.153  -1.668  -3.042  0.00  0.00    -0.088 S 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1        3.792  -0.003  -0.535  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1        3.830   0.339   0.803  0.00  0.00    +0.163 A 
ATOM      9  N   LIG    1        5.145   0.765   1.047  0.00  0.00    -0.220 N 
ATOM     10  C   LIG    1        5.539   1.171   2.315  0.00  0.00    +0.136 A 
ATOM     11  C   LIG    1        4.658   1.158   3.319  0.00  0.00    +0.077 A 
ATOM     12  C   LIG    1        3.285   0.696   2.975  0.00  0.00    +0.134 A 
ATOM     13 CL   LIG    1        5.009   1.629   4.918  0.00  0.00    -0.080 Cl
ATOM     14  N   LIG    1        5.909   0.722  -0.071  0.00  0.00    -0.173 NA
ATOM     15  N   LIG    1        2.883   0.311   1.798  0.00  0.00    -0.234 NA
ATOM     16  C   LIG    1        5.085   0.267  -1.017  0.00  0.00    +0.145 A 
ENDBRANCH   3   7
BRANCH   5  17
ATOM     17  C   LIG    1       -1.065  -0.538  -1.909  0.00  0.00    +0.251 C 
ATOM     18  N   LIG    1       -1.619   0.085  -0.809  0.00  0.00    -0.301 N 
ATOM     19  H   LIG    1       -1.055   0.255   0.015  0.00  0.00    +0.150 HD
ATOM     20  O   LIG    1       -1.780  -0.922  -2.833  0.00  0.00    -0.270 OA
BRANCH  18  21
ATOM     21  C   LIG    1       -3.071   0.124  -0.588  0.00  0.00    +0.159 C 
ATOM     22  C   LIG    1       -3.612  -1.181   0.035  0.00  0.00    +0.268 C 
ATOM     23  F   LIG    1       -3.385  -2.244  -0.775  0.00  0.00    -0.204 F 
ATOM     24  F   LIG    1       -2.952  -1.444   1.200  0.00  0.00    -0.204 F 
ATOM     25  C   LIG    1       -5.100  -1.107   0.339  0.00  0.00    +0.077 C 
ATOM     26  C   LIG    1       -5.431   0.082   1.234  0.00  0.00    +0.007 C 
ATOM     27  C   LIG    1       -4.911   1.388   0.639  0.00  0.00    +0.021 C 
ATOM     28  C   LIG    1       -3.413   1.348   0.303  0.00  0.00    +0.077 C 
BRANCH  28  29
ATOM     29  N   LIG    1       -2.582   1.391   1.522  0.00  0.00    -0.326 NA
ATOM     30  H   LIG    1       -2.886   2.159   2.122  0.00  0.00    +0.119 HD
ATOM     31  H   LIG    1       -2.704   0.536   2.070  0.00  0.00    +0.119 HD
ENDBRANCH  28  29
ENDBRANCH  18  21
ENDBRANCH   5  17
TORSDOF 4