REMARK  Name = BDB049433
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.213  -0.833  -1.235  0.00  0.00    +0.051 A 
ATOM      2  C   LIG    1       -0.639   0.433  -1.356  0.00  0.00    +0.048 A 
ATOM      3  C   LIG    1        0.215   0.911  -0.358  0.00  0.00    +0.086 A 
ATOM      4 CL   LIG    1        0.843   2.510  -0.533  0.00  0.00    -0.080 Cl
ATOM      5  C   LIG    1        0.521   0.113   0.751  0.00  0.00    +0.165 A 
ATOM      6  C   LIG    1       -0.073  -1.148   0.872  0.00  0.00    +0.086 A 
ATOM      7 CL   LIG    1        0.238  -2.157   2.238  0.00  0.00    -0.080 Cl
ATOM      8  C   LIG    1       -0.928  -1.625  -0.124  0.00  0.00    +0.048 A 
ENDROOT
BRANCH   1   9
ATOM      9  N   LIG    1       -2.092  -1.280  -2.258  0.00  0.00    -0.216 N 
ATOM     10  H   LIG    1       -1.956  -0.952  -3.214  0.00  0.00    +0.174 HD
BRANCH   9  12
ATOM     11  O   LIG    1       -3.727  -2.736  -0.965  0.00  0.00    -0.150 OA
ATOM     12  S   LIG    1       -3.703  -1.654  -1.916  0.00  0.00    +0.073 S 
ATOM     13  O   LIG    1       -4.369  -1.760  -3.196  0.00  0.00    -0.150 OA
BRANCH  12  14
ATOM     14  C   LIG    1       -4.298  -0.148  -1.152  0.00  0.00    +0.120 A 
ATOM     15  C   LIG    1       -4.725  -0.063   0.186  0.00  0.00    +0.082 A 
ATOM     16  C   LIG    1       -5.142   1.201   0.663  0.00  0.00    +0.029 A 
ATOM     17  C   LIG    1       -5.151   2.323  -0.166  0.00  0.00    +0.019 A 
ATOM     18 BR   LIG    1       -5.717   3.991   0.516  0.00  0.00    -0.050 Br
ATOM     19  C   LIG    1       -4.754   2.220  -1.493  0.00  0.00    +0.017 A 
ATOM     20  C   LIG    1       -4.334   0.986  -1.988  0.00  0.00    +0.030 A 
BRANCH  15  21
ATOM     21  C   LIG    1       -4.779  -1.237   1.137  0.00  0.00    +0.419 C 
ATOM     22  F   LIG    1       -3.555  -1.763   1.396  0.00  0.00    -0.166 F 
ATOM     23  F   LIG    1       -5.272  -0.887   2.363  0.00  0.00    -0.166 F 
ATOM     24  F   LIG    1       -5.592  -2.233   0.707  0.00  0.00    -0.166 F 
ENDBRANCH  15  21
ENDBRANCH  12  14
ENDBRANCH   9  12
ENDBRANCH   1   9
BRANCH   5  25
ATOM     25  O   LIG    1        1.327   0.584   1.761  0.00  0.00    -0.452 OA
BRANCH  25  26
ATOM     26  C   LIG    1        2.686   0.558   1.554  0.00  0.00    +0.147 A 
ATOM     27  C   LIG    1        3.364  -0.325   0.719  0.00  0.00    +0.057 A 
ATOM     28  C   LIG    1        4.762  -0.250   0.614  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1        5.439   0.727   1.378  0.00  0.00    +0.071 A 
ATOM     30  C   LIG    1        6.821   0.802   1.273  0.00  0.00    +0.028 A 
ATOM     31  C   LIG    1        7.543  -0.059   0.441  0.00  0.00    +0.002 A 
ATOM     32  C   LIG    1        6.874  -1.022  -0.306  0.00  0.00    +0.001 A 
ATOM     33  N   LIG    1        4.792   1.574   2.196  0.00  0.00    -0.251 NA
ATOM     34  C   LIG    1        5.487  -1.119  -0.221  0.00  0.00    +0.010 A 
ATOM     35  C   LIG    1        3.443   1.470   2.272  0.00  0.00    +0.157 A 
ENDBRANCH  25  26
ENDBRANCH   5  25
TORSDOF 6