REMARK  Name = BDB055531
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.484   0.037  -0.022  0.00  0.00    -0.267 N 
ATOM      2  C   LIG    1       -0.283   1.242   0.788  0.00  0.00    +0.160 C 
ATOM      3  C   LIG    1        0.484   0.818   2.049  0.00  0.00    +0.078 C 
ATOM      4  S   LIG    1       -0.169   1.026   3.587  0.00  0.00    -0.038 S 
ATOM      5  N   LIG    1        1.759   0.332   1.961  0.00  0.00    -0.310 N 
ATOM      6  H   LIG    1        2.247   0.276   2.851  0.00  0.00    +0.152 HD
ATOM      7  C   LIG    1        2.505   0.111   0.790  0.00  0.00    +0.046 A 
ATOM      8  C   LIG    1        1.963  -0.223  -0.462  0.00  0.00    +0.058 A 
ATOM      9  C   LIG    1        2.821  -0.381  -1.569  0.00  0.00    +0.018 A 
ATOM     10  C   LIG    1        4.199  -0.218  -1.434  0.00  0.00    +0.039 A 
ATOM     11  C   LIG    1        4.723   0.072  -0.185  0.00  0.00    +0.125 A 
ATOM     12  F   LIG    1        6.047   0.209  -0.040  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.896   0.224   0.923  0.00  0.00    +0.062 A 
ATOM     14  C   LIG    1        0.547  -0.620  -0.677  0.00  0.00    +0.250 C 
ATOM     15  O   LIG    1        0.338  -1.550  -1.456  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   2  16
ATOM     16  C   LIG    1        0.310   2.436   0.026  0.00  0.00    -0.021 A 
ATOM     17  C   LIG    1        0.041   2.621  -1.343  0.00  0.00    +0.007 A 
ATOM     18  C   LIG    1        0.553   3.719  -2.041  0.00  0.00    +0.020 A 
ATOM     19  C   LIG    1        1.325   4.664  -1.374  0.00  0.00    +0.041 A 
ATOM     20 CL   LIG    1        1.956   6.015  -2.229  0.00  0.00    -0.084 Cl
ATOM     21  C   LIG    1        1.578   4.524  -0.014  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1        1.065   3.425   0.683  0.00  0.00    +0.007 A 
ENDBRANCH   2  16
BRANCH   1  23
ATOM     23  C   LIG    1       -1.842  -0.559  -0.067  0.00  0.00    +0.216 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -1.979  -1.746   0.889  0.00  0.00    -0.016 A 
ATOM     25  C   LIG    1       -2.601  -1.562   2.139  0.00  0.00    +0.009 A 
ATOM     26  C   LIG    1       -2.716  -2.619   3.045  0.00  0.00    +0.038 A 
ATOM     27  C   LIG    1       -2.212  -3.867   2.709  0.00  0.00    +0.123 A 
ATOM     28  F   LIG    1       -2.323  -4.880   3.579  0.00  0.00    -0.205 F 
ATOM     29  C   LIG    1       -1.597  -4.079   1.484  0.00  0.00    +0.038 A 
ATOM     30  C   LIG    1       -1.480  -3.023   0.578  0.00  0.00    +0.009 A 
ENDBRANCH  23  24
BRANCH  23  31
ATOM     31  C   LIG    1       -2.388  -0.741  -1.504  0.00  0.00    +0.332 C 
ATOM     32  O   LIG    1       -2.163   0.044  -2.422  0.00  0.00    -0.248 OA
BRANCH  31  34
ATOM     33  C   LIG    1       -3.768  -2.005  -2.916  0.00  0.00    +0.280 C 
ATOM     34  O   LIG    1       -3.240  -1.800  -1.605  0.00  0.00    -0.466 OA
ENDBRANCH  31  34
ENDBRANCH  23  31
ENDBRANCH   1  23
TORSDOF 5