REMARK  Name = BDB029845
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.840  -0.569  -0.029  0.00  0.00    +0.262 C 
ATOM      2  N   LIG    1       -0.332   0.157   0.103  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1       -0.324   1.083   0.543  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        0.817  -1.786  -0.200  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        4.574   0.089  -0.061  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1        3.322  -0.547  -0.129  0.00  0.00    +0.026 A 
ATOM      7  C   LIG    1        2.128   0.169   0.055  0.00  0.00    +0.075 A 
ATOM      8  C   LIG    1        2.195   1.537   0.309  0.00  0.00    +0.154 A 
ATOM      9  F   LIG    1        1.071   2.249   0.495  0.00  0.00    -0.203 F 
ATOM     10  C   LIG    1        3.430   2.181   0.376  0.00  0.00    +0.077 A 
ATOM     11 CL   LIG    1        3.513   3.874   0.687  0.00  0.00    -0.081 Cl
ATOM     12  C   LIG    1        4.614   1.466   0.193  0.00  0.00    +0.033 A 
BRANCH   5  16
ATOM     13  C   LIG    1        9.294  -1.423  -0.389  0.00  0.00    +0.150 C 
ATOM     14  N   LIG    1        7.856  -1.360  -0.405  0.00  0.00    -0.339 N 
ATOM     15  C   LIG    1        7.088  -0.266  -0.115  0.00  0.00    +0.115 A 
ATOM     16  C   LIG    1        5.784  -0.694  -0.261  0.00  0.00    +0.089 A 
ATOM     17  N   LIG    1        5.761  -2.020  -0.631  0.00  0.00    -0.236 NA
ATOM     18  C   LIG    1        7.018  -2.391  -0.710  0.00  0.00    +0.199 A 
ENDBRANCH   5  16
ENDBRANCH   1   7
BRANCH   2  19
ATOM     19  N   LIG    1       -1.598  -0.671   0.359  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -1.372  -1.679   0.279  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -2.303  -0.388   1.890  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -1.983  -1.545   2.697  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -1.926   0.949   2.301  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -4.047  -0.445   1.484  0.00  0.00    +0.190 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -4.657   0.888   1.028  0.00  0.00    +0.013 C 
ATOM     26  C   LIG    1       -4.075   1.500  -0.261  0.00  0.00    +0.023 C 
ATOM     27  C   LIG    1       -4.524   0.846  -1.577  0.00  0.00    +0.051 C 
ATOM     28  C   LIG    1       -6.049   0.691  -1.621  0.00  0.00    +0.018 C 
ATOM     29  C   LIG    1       -6.623   0.030  -0.369  0.00  0.00    +0.002 C 
ATOM     30  C   LIG    1       -6.187   0.763   0.898  0.00  0.00    +0.005 C 
BRANCH  27  31
ATOM     31  N   LIG    1       -3.862  -0.431  -1.825  0.00  0.00    -0.327 NA
ATOM     32  H   LIG    1       -2.882  -0.391  -1.534  0.00  0.00    +0.118 HD
ATOM     33  H   LIG    1       -4.301  -1.197  -1.326  0.00  0.00    +0.118 HD
ENDBRANCH  27  31
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 7