REMARK  Name = BDB044013
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.163  -0.666   1.677  0.00  0.00    +0.149 C 
ATOM      2  N   LIG    1        0.727   0.222   0.681  0.00  0.00    -0.337 N 
ATOM      3  C   LIG    1        1.925   0.061   0.008  0.00  0.00    +0.075 A 
ATOM      4  C   LIG    1        2.049   1.155  -0.828  0.00  0.00    +0.087 A 
ATOM      5  N   LIG    1        3.146   1.311  -1.643  0.00  0.00    -0.319 N 
ATOM      6  H   LIG    1        3.217   2.124  -2.241  0.00  0.00    +0.169 HD
ATOM      7  C   LIG    1        4.174   0.395  -1.678  0.00  0.00    +0.257 A 
ATOM      8  C   LIG    1        4.078  -0.803  -0.782  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1        5.123  -1.738  -0.806  0.00  0.00    +0.014 A 
ATOM     10  C   LIG    1        5.070  -2.859   0.016  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1        3.978  -3.044   0.860  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1        2.932  -2.113   0.887  0.00  0.00    +0.011 A 
ATOM     13  O   LIG    1        5.138   0.555  -2.422  0.00  0.00    -0.267 OA
ATOM     14  C   LIG    1        0.927   1.987  -0.673  0.00  0.00    +0.095 A 
ATOM     15 CL   LIG    1        0.684   3.460  -1.491  0.00  0.00    -0.079 Cl
ATOM     16  C   LIG    1        2.960  -0.980   0.068  0.00  0.00    +0.013 A 
ATOM     17  C   LIG    1        0.094   1.381   0.246  0.00  0.00    +0.125 A 
ENDROOT
BRANCH  17  18
ATOM     18  C   LIG    1       -1.170   1.861   0.754  0.00  0.00    +0.265 C 
ATOM     19  N   LIG    1       -2.279   1.786  -0.091  0.00  0.00    -0.295 N 
ATOM     20  C   LIG    1       -3.580   2.065   0.506  0.00  0.00    +0.123 C 
ATOM     21  C   LIG    1       -4.112   0.914   1.385  0.00  0.00    +0.100 C 
ATOM     22  N   LIG    1       -3.855  -0.470   0.955  0.00  0.00    -0.314 NA
ATOM     23  H   LIG    1       -4.500  -1.081   1.456  0.00  0.00    +0.122 HD
ATOM     24  C   LIG    1       -3.976  -0.695  -0.481  0.00  0.00    +0.082 C 
ATOM     25  C   LIG    1       -2.657  -0.422  -1.207  0.00  0.00    +0.034 C 
ATOM     26  C   LIG    1       -2.314   1.058  -1.358  0.00  0.00    +0.109 C 
ATOM     27  O   LIG    1       -1.262   2.279   1.907  0.00  0.00    -0.268 OA
ENDBRANCH  17  18
TORSDOF 1