REMARK  Name = BDB029933
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.026  -1.209  -0.919  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1        1.269  -1.190  -1.913  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1        1.917  -0.729   0.026  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1        1.536  -0.387   1.144  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        3.349  -0.619  -0.360  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1        3.812  -0.948  -1.633  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1        2.958  -1.392  -2.571  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1        5.165  -0.821  -1.944  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1        5.739  -1.241  -3.514  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1        6.073  -0.361  -0.990  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1        5.631  -0.024   0.295  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1        4.266  -0.162   0.600  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1        6.545   0.456   1.319  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1        6.208   0.513   2.652  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1        7.262   1.005   3.264  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1        8.266   1.271   2.381  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1        9.554   1.821   2.714  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1        7.829   0.926   1.132  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1       -0.459  -0.944  -0.616  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -0.548  -0.568   0.344  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.194   0.136  -1.708  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -1.377   1.391  -1.017  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -0.431   0.058  -2.938  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -2.782  -0.634  -1.992  0.00  0.00    +0.191 C 
BRANCH  24  31
ATOM     25  C   LIG    1       -7.753   2.651  -0.931  0.00  0.00    +0.129 C 
ATOM     26  N   LIG    1       -7.034   1.416  -1.126  0.00  0.00    -0.302 N 
ATOM     27  H   LIG    1       -7.183   0.966  -2.016  0.00  0.00    +0.150 HD
ATOM     28  C   LIG    1       -6.924   0.532  -0.082  0.00  0.00    +0.302 C 
ATOM     29  N   LIG    1       -6.227  -0.633  -0.384  0.00  0.00    -0.285 N 
ATOM     30  C   LIG    1       -5.220  -0.725  -1.440  0.00  0.00    +0.114 C 
ATOM     31  C   LIG    1       -3.810  -0.468  -0.867  0.00  0.00    +0.029 C 
ATOM     32  C   LIG    1       -3.549  -1.415   0.322  0.00  0.00    +0.008 C 
ATOM     33  C   LIG    1       -4.682  -1.374   1.354  0.00  0.00    +0.019 C 
ATOM     34  C   LIG    1       -6.038  -1.598   0.692  0.00  0.00    +0.109 C 
ATOM     35  O   LIG    1       -7.411   0.759   1.022  0.00  0.00    -0.253 OA
ENDBRANCH  24  31
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 6