REMARK  Name = BDB054925
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.232  -1.475  -0.320  0.00  0.00    +0.106 A 
ATOM      2  C   LIG    1        0.145  -1.458  -1.653  0.00  0.00    +0.164 A 
ATOM      3  N   LIG    1        1.430  -0.940  -1.870  0.00  0.00    -0.234 NA
ATOM      4  C   LIG    1        2.019  -0.630  -0.733  0.00  0.00    +0.110 A 
ATOM      5  S   LIG    1        1.065  -0.950   0.661  0.00  0.00    -0.062 S 
ENDROOT
BRANCH   1  13
ATOM      6  C   LIG    1       -6.312   0.209  -0.122  0.00  0.00    +0.011 C 
ATOM      7  C   LIG    1       -4.812  -0.008   0.182  0.00  0.00    -0.033 C 
ATOM      8  C   LIG    1       -4.364   1.036   1.249  0.00  0.00    +0.014 C 
ATOM      9  C   LIG    1       -3.259   0.576   2.233  0.00  0.00    -0.014 C 
ATOM     10  C   LIG    1       -1.954   0.164   1.521  0.00  0.00    +0.115 C 
ATOM     11  N   LIG    1       -2.191  -1.222   1.117  0.00  0.00    -0.293 N 
ATOM     12  C   LIG    1       -3.469  -1.684   1.656  0.00  0.00    +0.077 C 
ATOM     13  C   LIG    1       -1.466  -2.000   0.227  0.00  0.00    +0.256 C 
ATOM     14  O   LIG    1       -1.881  -3.102  -0.128  0.00  0.00    -0.269 OA
ATOM     15  C   LIG    1       -3.011   1.647   3.293  0.00  0.00    +0.013 C 
ATOM     16  C   LIG    1       -3.688  -0.761   2.851  0.00  0.00    +0.030 C 
ATOM     17  C   LIG    1       -4.613  -1.481   0.649  0.00  0.00    +0.029 C 
ATOM     18  C   LIG    1       -4.066   0.239  -1.149  0.00  0.00    +0.011 C 
ENDBRANCH   1  13
BRANCH   4  19
ATOM     19  C   LIG    1        3.378  -0.056  -0.652  0.00  0.00    +0.009 A 
ATOM     20  C   LIG    1        4.031   0.301  -1.846  0.00  0.00    +0.045 A 
ATOM     21  C   LIG    1        5.321   0.855  -1.825  0.00  0.00    +0.151 A 
ATOM     22  C   LIG    1        5.994   1.055  -0.621  0.00  0.00    +0.118 A 
ATOM     23  C   LIG    1        5.352   0.709   0.575  0.00  0.00    +0.030 A 
ATOM     24  C   LIG    1        4.064   0.154   0.555  0.00  0.00    +0.012 A 
BRANCH  22  25
ATOM     25  S   LIG    1        7.561   1.883  -0.522  0.00  0.00    -0.004 S 
ATOM     26  O   LIG    1        7.666   2.394   0.832  0.00  0.00    -0.170 OA
ATOM     27  O   LIG    1        7.645   2.797  -1.641  0.00  0.00    -0.170 OA
ATOM     28  C   LIG    1        8.778   0.606  -0.698  0.00  0.00    +0.200 C 
ENDBRANCH  22  25
BRANCH  21  29
ATOM     29  N   LIG    1        5.935   1.134  -3.108  0.00  0.00    +0.058 N 
ATOM     30  O   LIG    1        6.965   0.501  -3.371  0.00  0.00    -0.126 OA
ATOM     31  O   LIG    1        5.341   1.913  -3.863  0.00  0.00    -0.126 OA
ENDBRANCH  21  29
ENDBRANCH   4  19
BRANCH   2  32
ATOM     32  C   LIG    1       -0.695  -1.933  -2.806  0.00  0.00    +0.435 C 
ATOM     33  F   LIG    1       -2.018  -1.660  -2.629  0.00  0.00    -0.164 F 
ATOM     34  F   LIG    1       -0.575  -3.271  -3.008  0.00  0.00    -0.164 F 
ATOM     35  F   LIG    1       -0.341  -1.326  -3.977  0.00  0.00    -0.164 F 
ENDBRANCH   2  32
TORSDOF 5