REMARK  Name = BDB049441
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.354  -2.993  -0.682  0.00  0.00    +0.051 A 
ATOM      2  C   LIG    1        0.219  -2.677  -1.426  0.00  0.00    +0.048 A 
ATOM      3  C   LIG    1       -0.983  -2.404  -0.770  0.00  0.00    +0.086 A 
ATOM      4 CL   LIG    1       -2.356  -2.014  -1.740  0.00  0.00    -0.080 Cl
ATOM      5  C   LIG    1       -1.048  -2.442   0.629  0.00  0.00    +0.165 A 
ATOM      6  C   LIG    1        0.079  -2.836   1.360  0.00  0.00    +0.086 A 
ATOM      7 CL   LIG    1        0.034  -2.969   3.081  0.00  0.00    -0.080 Cl
ATOM      8  C   LIG    1        1.284  -3.093   0.706  0.00  0.00    +0.048 A 
ENDROOT
BRANCH   1   9
ATOM      9  N   LIG    1        2.602  -3.125  -1.347  0.00  0.00    -0.216 N 
ATOM     10  H   LIG    1        2.632  -3.566  -2.266  0.00  0.00    +0.174 HD
BRANCH   9  12
ATOM     11  O   LIG    1        4.084  -1.735   0.227  0.00  0.00    -0.150 OA
ATOM     12  S   LIG    1        3.762  -1.905  -1.171  0.00  0.00    +0.075 S 
ATOM     13  O   LIG    1        4.792  -2.211  -2.141  0.00  0.00    -0.150 OA
BRANCH  12  14
ATOM     14  C   LIG    1        2.930  -0.453  -1.745  0.00  0.00    +0.146 A 
ATOM     15  C   LIG    1        2.155   0.309  -0.874  0.00  0.00    +0.151 A 
ATOM     16  F   LIG    1        1.970  -0.053   0.401  0.00  0.00    -0.203 F 
ATOM     17  C   LIG    1        1.507   1.458  -1.324  0.00  0.00    +0.058 A 
ATOM     18  C   LIG    1        1.654   1.855  -2.652  0.00  0.00    +0.056 A 
ATOM     19 BR   LIG    1        0.771   3.411  -3.259  0.00  0.00    -0.047 Br
ATOM     20  C   LIG    1        2.447   1.102  -3.518  0.00  0.00    +0.139 A 
ATOM     21  F   LIG    1        2.602   1.468  -4.798  0.00  0.00    -0.204 F 
ATOM     22  C   LIG    1        3.091  -0.049  -3.075  0.00  0.00    +0.071 A 
ENDBRANCH  12  14
ENDBRANCH   9  12
ENDBRANCH   1   9
BRANCH   5  23
ATOM     23  O   LIG    1       -2.214  -2.128   1.292  0.00  0.00    -0.452 OA
BRANCH  23  24
ATOM     24  C   LIG    1       -2.500  -0.787   1.410  0.00  0.00    +0.147 A 
ATOM     25  C   LIG    1       -1.556   0.209   1.647  0.00  0.00    +0.057 A 
ATOM     26  C   LIG    1       -1.967   1.546   1.753  0.00  0.00    +0.004 A 
ATOM     27  C   LIG    1       -3.343   1.833   1.622  0.00  0.00    +0.071 A 
ATOM     28  C   LIG    1       -3.747   3.158   1.717  0.00  0.00    +0.028 A 
ATOM     29  C   LIG    1       -2.832   4.192   1.941  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1       -1.479   3.902   2.077  0.00  0.00    +0.001 A 
ATOM     31  N   LIG    1       -4.262   0.874   1.414  0.00  0.00    -0.251 NA
ATOM     32  C   LIG    1       -1.045   2.582   1.986  0.00  0.00    +0.010 A 
ATOM     33  C   LIG    1       -3.829  -0.407   1.322  0.00  0.00    +0.157 A 
ENDBRANCH  23  24
ENDBRANCH   5  23
TORSDOF 5