REMARK  Name = BDB041476
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.053   0.712  -1.482  0.00  0.00    -0.180 N 
ATOM      2  H   LIG    1        0.270   0.395  -0.543  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.995   0.665  -2.512  0.00  0.00    +0.263 C 
ATOM      4  O   LIG    1        0.768   0.977  -3.670  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        2.348   0.198  -2.114  0.00  0.00    +0.041 A 
ATOM      6  C   LIG    1        3.131  -0.457  -3.070  0.00  0.00    +0.051 A 
ATOM      7  C   LIG    1        4.404  -0.902  -2.731  0.00  0.00    +0.129 A 
ATOM      8  F   LIG    1        5.139  -1.523  -3.666  0.00  0.00    -0.205 F 
ATOM      9  C   LIG    1        4.934  -0.709  -1.451  0.00  0.00    +0.009 A 
ATOM     10  C   LIG    1        4.153  -0.024  -0.508  0.00  0.00    +0.009 A 
ATOM     11  C   LIG    1        2.866   0.417  -0.830  0.00  0.00    +0.013 A 
BRANCH   9  12
ATOM     12  C   LIG    1        6.346  -1.153  -1.157  0.00  0.00    +0.181 C 
BRANCH  12  13
ATOM     13  N   LIG    1        6.482  -1.761   0.162  0.00  0.00    -0.267 N 
ATOM     14  N   LIG    1        7.001  -1.043   1.183  0.00  0.00    -0.179 NA
ATOM     15  C   LIG    1        7.008  -1.903   2.204  0.00  0.00    +0.134 A 
ATOM     16  C   LIG    1        6.490  -3.161   1.849  0.00  0.00    +0.041 A 
ATOM     17  C   LIG    1        6.160  -3.041   0.519  0.00  0.00    +0.108 A 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -1.487   1.348  -1.671  0.00  0.00    +0.096 S 
ATOM     19  O   LIG    1       -1.355   2.789  -1.771  0.00  0.00    -0.148 OA
ATOM     20  O   LIG    1       -2.156   0.555  -2.679  0.00  0.00    -0.148 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -1.589   1.122   1.102  0.00  0.00    +0.165 A 
ATOM     22  C   LIG    1       -2.280   1.023  -0.093  0.00  0.00    +0.239 A 
ATOM     23  N   LIG    1       -3.600   0.696  -0.189  0.00  0.00    -0.228 NA
ATOM     24  C   LIG    1       -4.282   0.428   0.954  0.00  0.00    +0.049 A 
ATOM     25  C   LIG    1       -3.642   0.473   2.193  0.00  0.00    +0.027 A 
ATOM     26  C   LIG    1       -2.287   0.815   2.265  0.00  0.00    +0.051 A 
BRANCH  24  27
ATOM     27  C   LIG    1       -5.768   0.096   0.785  0.00  0.00    +0.005 C 
ATOM     28  C   LIG    1       -5.915  -1.070  -0.212  0.00  0.00    +0.017 C 
ATOM     29  C   LIG    1       -6.485   1.340   0.218  0.00  0.00    +0.017 C 
ATOM     30  C   LIG    1       -6.478  -0.309   2.092  0.00  0.00    +0.017 C 
ENDBRANCH  24  27
BRANCH  21  32
ATOM     31  C   LIG    1       -0.052   2.716   1.741  0.00  0.00    +0.277 C 
ATOM     32  O   LIG    1       -0.258   1.425   1.151  0.00  0.00    -0.492 OA
ENDBRANCH  21  32
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 7