REMARK  Name = BDB040648
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.281   1.546  -1.401  0.00  0.00    -0.265 OA
ATOM      2  C   LIG    1        2.077   0.985  -0.649  0.00  0.00    +0.284 A 
ATOM      3  N   LIG    1        3.396   1.373  -0.548  0.00  0.00    -0.194 N 
ATOM      4  C   LIG    1        4.357   0.788   0.220  0.00  0.00    +0.121 A 
ATOM      5  C   LIG    1        4.061  -0.268   0.987  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1        2.686  -0.777   0.988  0.00  0.00    +0.009 A 
ATOM      7  C   LIG    1        2.324  -1.867   1.762  0.00  0.00    +0.119 A 
ATOM      8  N   LIG    1        1.077  -2.379   1.797  0.00  0.00    -0.261 NA
ATOM      9  C   LIG    1        0.139  -1.769   1.029  0.00  0.00    +0.134 A 
ATOM     10  C   LIG    1        0.356  -0.655   0.221  0.00  0.00    +0.063 A 
ATOM     11  C   LIG    1        1.681  -0.176   0.205  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   3  12
ATOM     12  O   LIG    1        3.829   2.455  -1.337  0.00  0.00    -0.280 OA
ATOM     13  H   LIG    1        3.006   2.683  -1.818  0.00  0.00    +0.245 HD
ENDBRANCH   3  12
BRANCH  10  14
ATOM     14  N   LIG    1       -0.668  -0.032  -0.513  0.00  0.00    -0.310 N 
ATOM     15  H   LIG    1       -0.322   0.613  -1.236  0.00  0.00    +0.152 HD
BRANCH  14  16
ATOM     16  C   LIG    1       -2.063   0.061  -0.343  0.00  0.00    +0.067 A 
ATOM     17  C   LIG    1       -2.858   0.416  -1.448  0.00  0.00    +0.145 A 
ATOM     18  F   LIG    1       -2.265   0.698  -2.619  0.00  0.00    -0.204 F 
ATOM     19  C   LIG    1       -4.247   0.485  -1.375  0.00  0.00    +0.054 A 
ATOM     20  C   LIG    1       -4.874   0.191  -0.171  0.00  0.00    +0.016 A 
ATOM     21  I   LIG    1       -6.944   0.287  -0.031  0.00  0.00    -0.044 I 
ATOM     22  C   LIG    1       -4.118  -0.164   0.946  0.00  0.00    +0.016 A 
ATOM     23  C   LIG    1       -2.721  -0.231   0.857  0.00  0.00    +0.027 A 
ENDBRANCH  14  16
ENDBRANCH  10  14
TORSDOF 3