REMARK  Name = BDB047961
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.004  -1.500   0.373  0.00  0.00    +0.106 C 
ATOM      2  C   LIG    1       -1.510  -1.593   0.136  0.00  0.00    +0.138 C 
ATOM      3  N   LIG    1       -0.786  -0.567  -0.180  0.00  0.00    -0.082 NA
ATOM      4  C   LIG    1       -1.203  -3.002   0.323  0.00  0.00    +0.031 A 
ATOM      5  C   LIG    1       -2.439  -3.581   0.614  0.00  0.00    +0.074 A 
ATOM      6  C   LIG    1       -2.531  -4.941   0.849  0.00  0.00    +0.028 A 
ATOM      7  C   LIG    1       -1.364  -5.710   0.788  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1       -0.126  -5.114   0.492  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -0.035  -3.740   0.254  0.00  0.00    +0.012 A 
ATOM     10  N   LIG    1       -3.512  -2.674   0.643  0.00  0.00    -0.244 NA
ENDROOT
BRANCH   1  12
ATOM     11  C   LIG    1       -5.077  -0.227  -0.240  0.00  0.00    +0.201 A 
ATOM     12  C   LIG    1       -3.822  -0.308   0.341  0.00  0.00    +0.071 A 
ATOM     13  C   LIG    1       -3.528   0.987   0.887  0.00  0.00    +0.014 A 
ATOM     14  C   LIG    1       -4.620   1.813   0.614  0.00  0.00    +0.064 A 
ATOM     15  C   LIG    1       -4.669   3.155   1.011  0.00  0.00    +0.042 A 
ATOM     16  C   LIG    1       -3.583   3.679   1.715  0.00  0.00    +0.017 A 
ATOM     17  C   LIG    1       -2.485   2.879   2.015  0.00  0.00    +0.002 A 
ATOM     18 BR   LIG    1       -6.160   4.246   0.619  0.00  0.00    -0.048 Br
ATOM     19  C   LIG    1       -2.448   1.538   1.613  0.00  0.00    +0.011 A 
ATOM     20  N   LIG    1       -5.539   1.050  -0.067  0.00  0.00    -0.324 N 
ATOM     21  H   LIG    1       -6.425   1.407  -0.393  0.00  0.00    +0.169 HD
BRANCH  11  22
ATOM     22  O   LIG    1       -5.783  -1.142  -0.895  0.00  0.00    -0.493 OA
ATOM     23  H   LIG    1       -6.664  -0.800  -1.116  0.00  0.00    +0.294 HD
ENDBRANCH  11  22
ENDBRANCH   1  12
BRANCH   3  24
ATOM     24  O   LIG    1        0.561  -0.900  -0.353  0.00  0.00    -0.392 OA
BRANCH  24  25
ATOM     25  C   LIG    1        1.270   0.278  -0.753  0.00  0.00    +0.278 C 
BRANCH  25  26
ATOM     26  C   LIG    1        2.759  -0.074  -0.879  0.00  0.00    +0.128 C 
BRANCH  26  27
ATOM     27  N   LIG    1        3.609   1.023  -1.372  0.00  0.00    -0.297 NA
ATOM     28  C   LIG    1        3.579   2.192  -0.465  0.00  0.00    +0.099 C 
ATOM     29  C   LIG    1        4.820   3.096  -0.611  0.00  0.00    +0.096 C 
ATOM     30  N   LIG    1        6.084   2.421  -0.268  0.00  0.00    -0.314 NA
ATOM     31  H   LIG    1        6.826   2.827  -0.839  0.00  0.00    +0.122 HD
ATOM     32  C   LIG    1        6.006   0.973  -0.519  0.00  0.00    +0.096 C 
ATOM     33  C   LIG    1        4.995   0.568  -1.614  0.00  0.00    +0.099 C 
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH   3  24
TORSDOF 6