REMARK  Name = BDB049440
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.235   0.580   1.409  0.00  0.00    +0.051 A 
ATOM      2  C   LIG    1       -0.814   1.008   0.151  0.00  0.00    +0.048 A 
ATOM      3  C   LIG    1        0.175   0.297  -0.533  0.00  0.00    +0.086 A 
ATOM      4 CL   LIG    1        0.613   0.838  -2.113  0.00  0.00    -0.080 Cl
ATOM      5  C   LIG    1        0.764  -0.832   0.050  0.00  0.00    +0.165 A 
ATOM      6  C   LIG    1        0.322  -1.265   1.305  0.00  0.00    +0.086 A 
ATOM      7 CL   LIG    1        0.980  -2.675   2.051  0.00  0.00    -0.080 Cl
ATOM      8  C   LIG    1       -0.667  -0.554   1.989  0.00  0.00    +0.048 A 
ENDROOT
BRANCH   1   9
ATOM      9  N   LIG    1       -2.266   1.305   2.067  0.00  0.00    -0.216 N 
ATOM     10  H   LIG    1       -2.381   2.298   1.864  0.00  0.00    +0.174 HD
BRANCH   9  12
ATOM     11  O   LIG    1       -3.490  -0.563   3.321  0.00  0.00    -0.150 OA
ATOM     12  S   LIG    1       -3.734   0.553   2.434  0.00  0.00    +0.072 S 
ATOM     13  O   LIG    1       -4.655   1.612   2.782  0.00  0.00    -0.150 OA
BRANCH  12  14
ATOM     14  C   LIG    1       -4.245  -0.097   0.856  0.00  0.00    +0.109 A 
ATOM     15  C   LIG    1       -4.872   0.749  -0.068  0.00  0.00    +0.042 A 
ATOM     16  C   LIG    1       -5.287   0.256  -1.322  0.00  0.00    +0.071 A 
ATOM     17  C   LIG    1       -5.067  -1.099  -1.613  0.00  0.00    +0.030 A 
ATOM     18 BR   LIG    1       -5.578  -1.882  -3.266  0.00  0.00    -0.050 Br
ATOM     19  C   LIG    1       -4.455  -1.943  -0.675  0.00  0.00    +0.018 A 
ATOM     20  C   LIG    1       -4.048  -1.446   0.563  0.00  0.00    +0.030 A 
BRANCH  16  21
ATOM     21  C   LIG    1       -5.951   1.190  -2.305  0.00  0.00    +0.418 C 
ATOM     22  F   LIG    1       -7.220   0.818  -2.624  0.00  0.00    -0.166 F 
ATOM     23  F   LIG    1       -6.053   2.466  -1.833  0.00  0.00    -0.166 F 
ATOM     24  F   LIG    1       -5.268   1.298  -3.477  0.00  0.00    -0.166 F 
ENDBRANCH  16  21
ENDBRANCH  12  14
ENDBRANCH   9  12
ENDBRANCH   1   9
BRANCH   5  25
ATOM     25  O   LIG    1        1.707  -1.567  -0.628  0.00  0.00    -0.452 OA
BRANCH  25  26
ATOM     26  C   LIG    1        3.000  -1.099  -0.635  0.00  0.00    +0.147 A 
ATOM     27  C   LIG    1        3.567  -0.259   0.319  0.00  0.00    +0.057 A 
ATOM     28  C   LIG    1        4.911   0.129   0.194  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1        5.650  -0.362  -0.905  0.00  0.00    +0.071 A 
ATOM     30  C   LIG    1        6.978   0.023  -1.029  0.00  0.00    +0.028 A 
ATOM     31  C   LIG    1        7.587   0.871  -0.099  0.00  0.00    +0.002 A 
ATOM     32  C   LIG    1        6.858   1.350   0.983  0.00  0.00    +0.001 A 
ATOM     33  N   LIG    1        5.112  -1.183  -1.822  0.00  0.00    -0.251 NA
ATOM     34  C   LIG    1        5.523   0.980   1.132  0.00  0.00    +0.010 A 
ATOM     35  C   LIG    1        3.814  -1.536  -1.668  0.00  0.00    +0.157 A 
ENDBRANCH  25  26
ENDBRANCH   5  25
TORSDOF 6