REMARK  Name = BDB029832
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.022   0.201  -2.123  0.00  0.00    -0.269 OA
ATOM      2  C   LIG    1        1.413  -0.920  -1.804  0.00  0.00    +0.262 C 
ATOM      3  N   LIG    1        0.676  -2.073  -2.033  0.00  0.00    -0.228 N 
ATOM      4  H   LIG    1        0.889  -2.902  -1.474  0.00  0.00    +0.171 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        2.730  -1.071  -1.122  0.00  0.00    +0.077 A 
ATOM      6  C   LIG    1        3.224  -2.306  -0.704  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1        2.510  -3.426  -0.906  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1        4.462  -2.393  -0.066  0.00  0.00    +0.079 A 
ATOM      9 CL   LIG    1        5.070  -3.922   0.447  0.00  0.00    -0.080 Cl
ATOM     10  C   LIG    1        5.228  -1.248   0.165  0.00  0.00    +0.050 A 
ATOM     11  C   LIG    1        4.748   0.001  -0.247  0.00  0.00    +0.069 A 
ATOM     12  C   LIG    1        3.500   0.084  -0.890  0.00  0.00    +0.044 A 
BRANCH  11  13
ATOM     13  N   LIG    1        5.503   1.183  -0.025  0.00  0.00    -0.220 N 
ATOM     14  N   LIG    1        5.057   2.398  -0.422  0.00  0.00    -0.061 NA
ATOM     15  N   LIG    1        5.959   3.311  -0.088  0.00  0.00    -0.138 NA
ATOM     16  C   LIG    1        6.991   2.674   0.527  0.00  0.00    +0.156 A 
ATOM     17  C   LIG    1        6.731   1.327   0.581  0.00  0.00    +0.136 A 
ENDBRANCH  11  13
ENDBRANCH   2   5
BRANCH   3  18
ATOM     18  N   LIG    1       -0.794  -1.882  -2.333  0.00  0.00    -0.112 NA
ATOM     19  H   LIG    1       -1.179  -2.425  -3.111  0.00  0.00    +0.171 HD
BRANCH  18  20
ATOM     20  S   LIG    1       -1.834  -1.869  -0.986  0.00  0.00    +0.045 S 
ATOM     21  O   LIG    1       -2.945  -2.719  -1.355  0.00  0.00    -0.157 OA
ATOM     22  O   LIG    1       -1.025  -2.143   0.184  0.00  0.00    -0.157 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -2.355  -0.155  -0.985  0.00  0.00    +0.190 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.174   0.227   0.257  0.00  0.00    +0.012 C 
ATOM     25  C   LIG    1       -4.577  -0.403   0.250  0.00  0.00    +0.005 C 
ATOM     26  C   LIG    1       -5.419   0.060   1.438  0.00  0.00    +0.000 C 
ATOM     27  C   LIG    1       -5.505   1.579   1.516  0.00  0.00    +0.000 C 
ATOM     28  C   LIG    1       -4.118   2.212   1.537  0.00  0.00    +0.000 C 
ATOM     29  C   LIG    1       -3.279   1.760   0.344  0.00  0.00    +0.005 C 
ENDBRANCH  23  24
ENDBRANCH  20  23
ENDBRANCH  18  20
ENDBRANCH   3  18
TORSDOF 6