REMARK  Name = BDB000806
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.190  -0.055  -0.259  0.00  0.00    +0.122 A 
ATOM      2  C   LIG    1       -0.799  -0.046  -0.104  0.00  0.00    +0.069 A 
ATOM      3  C   LIG    1       -0.065  -1.240  -0.029  0.00  0.00    +0.036 A 
ATOM      4  C   LIG    1       -0.775  -2.451  -0.113  0.00  0.00    +0.023 A 
ATOM      5  C   LIG    1       -2.162  -2.470  -0.267  0.00  0.00    +0.005 A 
ATOM      6  C   LIG    1       -2.865  -1.272  -0.339  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1       -2.359   2.317  -0.267  0.00  0.00    +0.277 C 
ATOM      8  O   LIG    1       -2.997   1.048  -0.343  0.00  0.00    -0.495 OA
ENDBRANCH   1   8
BRANCH   3   9
ATOM      9  N   LIG    1        1.334  -1.301   0.126  0.00  0.00    -0.294 N 
ATOM     10  H   LIG    1        1.703  -2.243   0.163  0.00  0.00    +0.154 HD
BRANCH   9  11
ATOM     11  C   LIG    1        2.240  -0.301   0.231  0.00  0.00    +0.163 A 
ATOM     12  S   LIG    1        3.914  -0.731   0.415  0.00  0.00    -0.045 S 
ATOM     13  C   LIG    1        4.323   0.910   0.468  0.00  0.00    +0.076 A 
ATOM     14 BR   LIG    1        6.097   1.570   0.668  0.00  0.00    -0.041 Br
ATOM     15  C   LIG    1        3.208   1.696   0.348  0.00  0.00    +0.136 A 
ATOM     16  N   LIG    1        2.022   0.998   0.213  0.00  0.00    -0.232 NA
ENDBRANCH   9  11
ENDBRANCH   3   9
TORSDOF 3