REMARK  Name = BDB045828
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.524  -0.168   0.518  0.00  0.00    -0.299 N 
ATOM      2  C   LIG    1       -1.185   1.086   1.176  0.00  0.00    +0.111 C 
ATOM      3  C   LIG    1        0.214   0.823   1.738  0.00  0.00    +0.012 C 
ATOM      4  C   LIG    1        0.366  -0.714   1.789  0.00  0.00    +0.012 C 
ATOM      5  C   LIG    1        1.581  -1.045   0.914  0.00  0.00    +0.013 C 
ATOM      6  C   LIG    1        2.417   0.238   0.946  0.00  0.00    +0.020 C 
ATOM      7  C   LIG    1        1.346   1.327   0.835  0.00  0.00    +0.013 C 
ATOM      8  C   LIG    1       -0.950  -1.284   1.256  0.00  0.00    +0.111 C 
ENDROOT
BRANCH   1  12
ATOM      9  C   LIG    1       -5.074  -3.098  -0.760  0.00  0.00    +0.066 C 
ATOM     10  C   LIG    1       -4.573  -1.700  -0.559  0.00  0.00    +0.044 A 
ATOM     11  N   LIG    1       -3.312  -1.553  -0.103  0.00  0.00    -0.220 NA
ATOM     12  C   LIG    1       -2.829  -0.312   0.085  0.00  0.00    +0.219 A 
ATOM     13  N   LIG    1       -3.549   0.786  -0.160  0.00  0.00    -0.208 NA
ATOM     14  CA  LIG    1       -4.806   0.607  -0.615  0.00  0.00    +0.153 A 
ATOM     15  C   LIG    1       -5.377  -0.625  -0.836  0.00  0.00    +0.058 A 
BRANCH  14  16
ATOM     16  C   LIG    1       -5.623   1.823  -0.891  0.00  0.00    +0.355 C 
ATOM     17  O   LIG    1       -6.765   1.824  -1.319  0.00  0.00    -0.243 OA
BRANCH  16  18
ATOM     18  OXT LIG    1       -4.983   2.976  -0.616  0.00  0.00    -0.476 OA
ATOM     19  HXT LIG    1       -5.623   3.679  -0.847  0.00  0.00    +0.295 HD
ENDBRANCH  16  18
ENDBRANCH  14  16
ENDBRANCH   1  12
BRANCH   6  20
ATOM     20  C   LIG    1        3.502   0.308  -0.113  0.00  0.00    -0.033 A 
ATOM     21  C   LIG    1        4.872   0.443   0.223  0.00  0.00    +0.058 A 
ATOM     22  C   LIG    1        5.831   0.503  -0.810  0.00  0.00    +0.012 A 
ATOM     23  C   LIG    1        5.456   0.430  -2.150  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1        4.115   0.296  -2.482  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1        3.150   0.236  -1.476  0.00  0.00    +0.004 A 
BRANCH  21  26
ATOM     26  C   LIG    1        5.351   0.528   1.657  0.00  0.00    +0.418 C 
ATOM     27  F   LIG    1        4.831   1.595   2.326  0.00  0.00    -0.166 F 
ATOM     28  F   LIG    1        6.705   0.651   1.777  0.00  0.00    -0.166 F 
ATOM     29  F   LIG    1        5.022  -0.574   2.389  0.00  0.00    -0.166 F 
ENDBRANCH  21  26
ENDBRANCH   6  20
TORSDOF 5