REMARK  Name = BDB059391
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.239   0.237   0.781  0.00  0.00    +0.262 C 
ATOM      2  N   LIG    1        0.169  -0.490   0.290  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        0.227  -0.931  -0.632  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        1.090   1.066   1.678  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        4.961   0.489   0.184  0.00  0.00    +0.122 A 
ATOM      6  C   LIG    1        3.678   0.681   0.706  0.00  0.00    +0.061 A 
ATOM      7  C   LIG    1        2.576  -0.005   0.180  0.00  0.00    +0.077 A 
ATOM      8  C   LIG    1        2.778  -0.886  -0.884  0.00  0.00    +0.139 A 
ATOM      9  F   LIG    1        1.745  -1.562  -1.412  0.00  0.00    -0.204 F 
ATOM     10  C   LIG    1        4.051  -1.084  -1.430  0.00  0.00    -0.011 A 
ATOM     11  C   LIG    1        4.243  -2.055  -2.557  0.00  0.00    +0.047 C 
ATOM     12  C   LIG    1        5.145  -0.398  -0.879  0.00  0.00    +0.051 A 
BRANCH   5  13
ATOM     13  O   LIG    1        5.939   1.217   0.801  0.00  0.00    -0.492 OA
BRANCH  13  15
ATOM     14  C   LIG    1        8.168   1.997   1.119  0.00  0.00    +0.048 C 
ATOM     15  C   LIG    1        7.269   1.089   0.300  0.00  0.00    +0.225 C 
ENDBRANCH  13  15
ENDBRANCH   5  13
ENDBRANCH   1   7
BRANCH   2  16
ATOM     16  N   LIG    1       -1.224   0.041   0.669  0.00  0.00    -0.108 NA
ATOM     17  H   LIG    1       -1.126   0.775   1.390  0.00  0.00    +0.172 HD
BRANCH  16  18
ATOM     18  S   LIG    1       -2.088   0.705  -0.652  0.00  0.00    +0.074 S 
ATOM     19  O   LIG    1       -1.577   0.089  -1.861  0.00  0.00    -0.152 OA
ATOM     20  O   LIG    1       -2.103   2.140  -0.473  0.00  0.00    -0.152 OA
BRANCH  18  21
ATOM     21  C   LIG    1       -3.714   0.072  -0.348  0.00  0.00    +0.107 A 
ATOM     22  C   LIG    1       -4.684   0.896   0.230  0.00  0.00    +0.037 A 
ATOM     23  C   LIG    1       -5.979   0.405   0.454  0.00  0.00    -0.016 A 
ATOM     24  C   LIG    1       -6.294  -0.925   0.084  0.00  0.00    -0.018 A 
ATOM     25  C   LIG    1       -7.591  -1.411   0.311  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1       -8.565  -0.600   0.895  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -8.256   0.708   1.258  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1       -5.306  -1.731  -0.506  0.00  0.00    +0.010 A 
ATOM     29  C   LIG    1       -6.971   1.208   1.039  0.00  0.00    +0.008 A 
ATOM     30  C   LIG    1       -4.020  -1.236  -0.727  0.00  0.00    +0.029 A 
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   2  16
TORSDOF 6