REMARK  Name = BDB017743
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.221  -0.498  -1.218  0.00  0.00    -0.287 N 
ATOM      2  C   LIG    1        1.119  -0.861  -0.433  0.00  0.00    +0.071 A 
ATOM      3  C   LIG    1        0.139   0.130  -0.574  0.00  0.00    +0.079 A 
ATOM      4  C   LIG    1       -1.063   0.035   0.102  0.00  0.00    +0.057 A 
ATOM      5  C   LIG    1       -1.260  -1.089   0.917  0.00  0.00    +0.107 A 
ATOM      6  C   LIG    1       -0.273  -2.084   1.057  0.00  0.00    +0.030 A 
ATOM      7  N   LIG    1        0.643   1.106  -1.458  0.00  0.00    -0.237 N 
ATOM      8  C   LIG    1        0.939  -1.971   0.372  0.00  0.00    +0.030 A 
ATOM      9  C   LIG    1        1.946   0.729  -1.870  0.00  0.00    +0.337 A 
ATOM     10  O   LIG    1        2.716   1.290  -2.634  0.00  0.00    -0.246 OA
ENDROOT
BRANCH   7  11
ATOM     11  C   LIG    1       -0.059   2.228  -1.842  0.00  0.00    +0.205 A 
ATOM     12  S   LIG    1        0.643   3.386  -2.895  0.00  0.00    -0.027 S 
ATOM     13  C   LIG    1       -0.813   4.287  -2.792  0.00  0.00    +0.169 A 
ATOM     14  N   LIG    1       -1.728   3.730  -2.025  0.00  0.00    -0.139 NA
ATOM     15  N   LIG    1       -1.287   2.545  -1.479  0.00  0.00    -0.122 NA
BRANCH  13  16
ATOM     16  C   LIG    1       -0.973   5.572  -3.524  0.00  0.00    +0.398 C 
ATOM     17  F   LIG    1       -0.016   6.477  -3.176  0.00  0.00    -0.202 F 
ATOM     18  F   LIG    1       -0.862   5.402  -4.872  0.00  0.00    -0.202 F 
ENDBRANCH  13  16
ENDBRANCH   7  11
BRANCH   5  19
ATOM     19  S   LIG    1       -2.797  -1.237   1.797  0.00  0.00    +0.059 S 
ATOM     20  O   LIG    1       -2.839  -2.547   2.412  0.00  0.00    -0.153 OA
ATOM     21  O   LIG    1       -2.972  -0.022   2.559  0.00  0.00    -0.153 OA
BRANCH  19  22
ATOM     22  N   LIG    1       -3.905  -1.304   0.509  0.00  0.00    -0.184 NA
ATOM     23  H   LIG    1       -4.119  -2.288   0.330  0.00  0.00    +0.149 HD
BRANCH  22  24
ATOM     24  C   LIG    1       -5.147  -0.507   0.678  0.00  0.00    +0.037 C 
ATOM     25  C   LIG    1       -5.141   0.970   0.372  0.00  0.00    +0.025 C 
ATOM     26  C   LIG    1       -5.799   0.020  -0.582  0.00  0.00    +0.025 C 
ATOM     27  C   LIG    1       -6.067  -1.012   1.763  0.00  0.00    +0.029 C 
ENDBRANCH  22  24
ENDBRANCH  19  22
ENDBRANCH   5  19
BRANCH   1  28
ATOM     28  C   LIG    1        3.464  -1.218  -1.342  0.00  0.00    +0.171 C 
BRANCH  28  32
ATOM     29  C   LIG    1        6.200   0.328   2.952  0.00  0.00    +0.073 C 
ATOM     30  C   LIG    1        5.545  -0.445   1.863  0.00  0.00    +0.076 A 
ATOM     31  S   LIG    1        4.678   0.372   0.631  0.00  0.00    -0.075 S 
ATOM     32  C   LIG    1        4.285  -1.139  -0.092  0.00  0.00    +0.032 A 
ATOM     33  C   LIG    1        4.880  -2.163   0.631  0.00  0.00    +0.051 A 
ATOM     34  C   LIG    1        4.844  -3.618   0.326  0.00  0.00    +0.066 C 
ATOM     35  N   LIG    1        5.581  -1.754   1.754  0.00  0.00    -0.249 NA
ENDBRANCH  28  32
ENDBRANCH   1  28
TORSDOF 7