REMARK  Name = BDB053013
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.214   1.833   0.892  0.00  0.00    +0.061 A 
ATOM      2  C   LIG    1        1.834   1.633   0.842  0.00  0.00    +0.043 A 
ATOM      3  C   LIG    1        1.286   0.539   0.190  0.00  0.00    +0.075 A 
ATOM      4  N   LIG    1       -0.043   0.422   0.208  0.00  0.00    -0.231 NA
ATOM      5  C   LIG    1       -0.642  -0.615  -0.413  0.00  0.00    +0.131 A 
ATOM      6  C   LIG    1        0.095  -1.616  -1.082  0.00  0.00    +0.026 A 
ATOM      7  C   LIG    1        1.500  -1.494  -1.109  0.00  0.00    +0.013 A 
ATOM      8  C   LIG    1        2.188  -2.510  -1.797  0.00  0.00    +0.120 A 
ATOM      9  N   LIG    1        1.623  -3.576  -2.412  0.00  0.00    -0.263 NA
ATOM     10  C   LIG    1        0.286  -3.667  -2.347  0.00  0.00    +0.111 A 
ATOM     11  C   LIG    1       -0.506  -2.732  -1.708  0.00  0.00    +0.031 A 
ATOM     12  C   LIG    1        2.129  -0.387  -0.455  0.00  0.00    +0.010 A 
ATOM     13  C   LIG    1        3.531  -0.159  -0.411  0.00  0.00    +0.011 A 
ATOM     14  C   LIG    1        4.070   0.942   0.254  0.00  0.00    +0.016 A 
ENDROOT
BRANCH   1  16
ATOM     15  O   LIG    1        3.243   4.132   1.481  0.00  0.00    -0.245 OA
ATOM     16  C   LIG    1        3.733   3.025   1.595  0.00  0.00    +0.337 C 
BRANCH  16  17
ATOM     17  O   LIG    1        4.785   2.742   2.392  0.00  0.00    -0.477 OA
ATOM     18  H   LIG    1        4.958   1.791   2.520  0.00  0.00    +0.295 HD
ENDBRANCH  16  17
ENDBRANCH   1  16
BRANCH   5  19
ATOM     19  N   LIG    1       -2.062  -0.685  -0.413  0.00  0.00    -0.299 N 
ATOM     20  H   LIG    1       -2.379  -0.712  -1.377  0.00  0.00    +0.154 HD
BRANCH  19  21
ATOM     21  C   LIG    1       -2.968   0.026   0.407  0.00  0.00    +0.034 A 
ATOM     22  C   LIG    1       -2.654   0.419   1.714  0.00  0.00    +0.043 A 
ATOM     23  C   LIG    1       -3.603   1.058   2.513  0.00  0.00    +0.043 A 
ATOM     24 CL   LIG    1       -3.187   1.547   4.111  0.00  0.00    -0.083 Cl
ATOM     25  C   LIG    1       -4.890   1.292   2.036  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1       -5.232   0.873   0.753  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1       -4.281   0.233  -0.048  0.00  0.00    +0.023 A 
ENDBRANCH  19  21
ENDBRANCH   5  19
TORSDOF 4