REMARK  Name = BDB040828
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.715  -2.433  -1.704  0.00  0.00    +0.112 C 
ATOM      2  C   LIG    1       -0.177  -1.194  -1.955  0.00  0.00    +0.092 C 
ATOM      3  C   LIG    1       -0.646  -1.044  -3.390  0.00  0.00    +0.030 C 
ATOM      4  N   LIG    1       -1.164  -1.835  -1.108  0.00  0.00    -0.323 N 
ATOM      5  C   LIG    1       -0.166  -2.670  -0.470  0.00  0.00    +0.129 C 
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1       -2.240  -1.226  -0.422  0.00  0.00    +0.036 A 
ATOM      7  C   LIG    1       -2.913  -1.922   0.589  0.00  0.00    +0.062 A 
ATOM      8  C   LIG    1       -3.989  -1.341   1.260  0.00  0.00    +0.132 A 
ATOM      9  F   LIG    1       -4.612  -2.058   2.207  0.00  0.00    -0.205 F 
ATOM     10  C   LIG    1       -4.438  -0.054   0.962  0.00  0.00    +0.035 A 
ATOM     11  C   LIG    1       -3.770   0.624  -0.056  0.00  0.00    +0.132 A 
ATOM     12  F   LIG    1       -4.175   1.848  -0.425  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -2.692   0.057  -0.739  0.00  0.00    +0.062 A 
BRANCH  10  14
ATOM     14  C   LIG    1       -5.619   0.521   1.715  0.00  0.00    +0.111 C 
ATOM     15  C   LIG    1       -5.505   2.013   1.996  0.00  0.00    +0.227 C 
ATOM     16  O   LIG    1       -4.683   2.476   2.785  0.00  0.00    -0.275 OA
ATOM     17  N   LIG    1       -6.344   2.848   1.299  0.00  0.00    -0.256 N 
ATOM     18  H   LIG    1       -6.229   3.835   1.482  0.00  0.00    +0.157 HD
ATOM     19  C   LIG    1       -7.162   2.534   0.244  0.00  0.00    +0.219 C 
ATOM     20  O   LIG    1       -7.742   3.411  -0.392  0.00  0.00    -0.275 OA
ATOM     21  C   LIG    1       -7.258   1.075  -0.128  0.00  0.00    +0.097 C 
ATOM     22  C   LIG    1       -6.965   0.182   1.066  0.00  0.00    +0.027 C 
ENDBRANCH  10  14
ENDBRANCH   4   6
BRANCH   1  23
ATOM     23  N   LIG    1        2.110  -2.179  -1.477  0.00  0.00    -0.291 N 
ATOM     24  H   LIG    1        2.721  -2.479  -2.229  0.00  0.00    +0.151 HD
BRANCH  23  27
ATOM     25  C   LIG    1        4.225  -0.162   0.239  0.00  0.00    +0.250 A 
ATOM     26  O   LIG    1        3.985  -1.088  -0.744  0.00  0.00    -0.405 OA
ATOM     27  C   LIG    1        2.642  -1.297  -0.615  0.00  0.00    +0.308 A 
ATOM     28  N   LIG    1        2.108  -0.574   0.343  0.00  0.00    -0.092 NA
ATOM     29  N   LIG    1        3.132   0.164   0.899  0.00  0.00    -0.106 NA
BRANCH  25  34
ATOM     30  C   LIG    1        9.627   1.783   0.938  0.00  0.00    +0.044 C 
ATOM     31  C   LIG    1        8.233   1.253   0.769  0.00  0.00    -0.050 A 
ATOM     32  C   LIG    1        7.948   0.308  -0.222  0.00  0.00    +0.004 A 
ATOM     33  C   LIG    1        6.643  -0.162  -0.400  0.00  0.00    +0.013 A 
ATOM     34  C   LIG    1        5.594   0.309   0.402  0.00  0.00    +0.039 A 
ATOM     35  C   LIG    1        5.886   1.267   1.384  0.00  0.00    +0.013 A 
ATOM     36  C   LIG    1        7.190   1.739   1.563  0.00  0.00    +0.004 A 
ENDBRANCH  25  34
ENDBRANCH  23  27
ENDBRANCH   1  23
TORSDOF 5