REMARK  Name = BDB052905
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.190  -2.118   2.123  0.00  0.00    +0.061 C 
ATOM      2  C   LIG    1       -0.807  -1.610   1.107  0.00  0.00    +0.031 C 
ATOM      3  C   LIG    1       -0.560  -0.197   0.526  0.00  0.00    +0.132 C 
ATOM      4  C   LIG    1       -1.802   0.431  -0.174  0.00  0.00    +0.078 C 
ATOM      5  C   LIG    1       -2.736  -0.631  -0.617  0.00  0.00    +0.025 A 
ATOM      6  C   LIG    1       -2.634  -1.910  -0.136  0.00  0.00    +0.152 A 
ATOM      7  N   LIG    1       -3.631  -2.617  -0.742  0.00  0.00    -0.260 N 
ATOM      8  H   LIG    1       -3.853  -3.597  -0.618  0.00  0.00    +0.191 HD
ATOM      9  N   LIG    1       -4.373  -1.874  -1.593  0.00  0.00    -0.180 NA
ATOM     10  C   LIG    1       -3.816  -0.659  -1.514  0.00  0.00    +0.140 A 
ATOM     11  N   LIG    1       -1.768  -2.423   0.760  0.00  0.00    -0.237 NA
ENDROOT
BRANCH   4  12
ATOM     12  C   LIG    1       -2.487   1.456   0.720  0.00  0.00    -0.002 A 
ATOM     13  S   LIG    1       -3.138   1.031   2.254  0.00  0.00    -0.101 S 
ATOM     14  C   LIG    1       -3.668   2.627   2.549  0.00  0.00    +0.045 A 
ATOM     15  C   LIG    1       -3.360   3.475   1.510  0.00  0.00    +0.008 A 
ATOM     16  C   LIG    1       -2.680   2.801   0.455  0.00  0.00    +0.012 A 
ENDBRANCH   4  12
BRANCH   3  17
ATOM     17  C   LIG    1        0.608  -0.239  -0.457  0.00  0.00    +0.227 C 
ATOM     18  N   LIG    1        1.831   0.034   0.143  0.00  0.00    -0.285 N 
ATOM     19  H   LIG    1        1.824   0.275   1.127  0.00  0.00    +0.155 HD
ATOM     20  O   LIG    1        0.445  -0.507  -1.642  0.00  0.00    -0.275 OA
BRANCH  18  21
ATOM     21  C   LIG    1        3.104   0.042  -0.470  0.00  0.00    +0.035 A 
ATOM     22  C   LIG    1        3.333  -0.266  -1.815  0.00  0.00    +0.046 A 
ATOM     23  C   LIG    1        4.631  -0.233  -2.334  0.00  0.00    +0.078 A 
ATOM     24 CL   LIG    1        4.891  -0.613  -3.994  0.00  0.00    -0.081 Cl
ATOM     25  C   LIG    1        5.703   0.105  -1.513  0.00  0.00    +0.142 A 
ATOM     26  F   LIG    1        6.954   0.143  -1.993  0.00  0.00    -0.204 F 
ATOM     27  C   LIG    1        5.492   0.412  -0.175  0.00  0.00    +0.041 A 
ATOM     28  C   LIG    1        4.196   0.379   0.346  0.00  0.00    +0.026 A 
ENDBRANCH  18  21
ENDBRANCH   3  17
TORSDOF 3