REMARK  Name = BDB000822
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.496  -1.166  -0.417  0.00  0.00    +0.057 A 
ATOM      2  C   LIG    1       -2.535  -0.227  -0.378  0.00  0.00    +0.024 A 
ATOM      3  C   LIG    1       -2.266   1.125  -0.127  0.00  0.00    +0.057 A 
ATOM      4  C   LIG    1       -0.932   1.527   0.063  0.00  0.00    +0.035 A 
ATOM      5  C   LIG    1        0.135   0.613   0.026  0.00  0.00    +0.034 A 
ATOM      6  C   LIG    1       -0.173  -0.730  -0.220  0.00  0.00    +0.035 A 
ENDROOT
BRANCH   1   8
ATOM      7  F   LIG    1       -1.065  -3.465   0.105  0.00  0.00    -0.166 F 
ATOM      8  C   LIG    1       -1.771  -2.624  -0.700  0.00  0.00    +0.417 C 
ATOM      9  F   LIG    1       -3.080  -2.963  -0.530  0.00  0.00    -0.166 F 
ATOM     10  F   LIG    1       -1.460  -2.972  -1.978  0.00  0.00    -0.166 F 
ENDBRANCH   1   8
BRANCH   3  11
ATOM     11  C   LIG    1       -3.381   2.142  -0.104  0.00  0.00    +0.417 C 
ATOM     12  F   LIG    1       -3.618   2.675  -1.334  0.00  0.00    -0.166 F 
ATOM     13  F   LIG    1       -3.121   3.197   0.718  0.00  0.00    -0.166 F 
ATOM     14  F   LIG    1       -4.567   1.625   0.318  0.00  0.00    -0.166 F 
ENDBRANCH   3  11
BRANCH   5  15
ATOM     15  N   LIG    1        1.438   1.103   0.220  0.00  0.00    -0.294 N 
ATOM     16  H   LIG    1        1.488   2.092   0.432  0.00  0.00    +0.154 HD
BRANCH  15  17
ATOM     17  C   LIG    1        2.622   0.446   0.190  0.00  0.00    +0.163 A 
ATOM     18  S   LIG    1        4.071   1.348   0.510  0.00  0.00    -0.045 S 
ATOM     19  C   LIG    1        4.986  -0.060   0.295  0.00  0.00    +0.076 A 
ATOM     20 BR   LIG    1        6.881  -0.143   0.449  0.00  0.00    -0.041 Br
ATOM     21  C   LIG    1        4.180  -1.126  -0.003  0.00  0.00    +0.136 A 
ATOM     22  N   LIG    1        2.830  -0.830  -0.062  0.00  0.00    -0.232 NA
ENDBRANCH  15  17
ENDBRANCH   5  15
TORSDOF 4