REMARK  Name = BDB005986
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -4.626  -1.475  -1.972  0.00  0.00    +0.049 A 
ATOM      2  C   LIG    1       -3.559  -1.397  -1.083  0.00  0.00    +0.054 A 
ATOM      3  C   LIG    1       -2.527  -0.366  -0.852  0.00  0.00    +0.248 C 
ATOM      4  N   LIG    1       -1.733  -0.795   0.200  0.00  0.00    -0.290 N 
ATOM      5  C   LIG    1       -2.084  -2.123   0.650  0.00  0.00    +0.144 C 
ATOM      6  O   LIG    1       -2.397   0.663  -1.487  0.00  0.00    -0.270 OA
ATOM      7  C   LIG    1       -3.280  -2.441  -0.183  0.00  0.00    -0.017 A 
ATOM      8  C   LIG    1       -4.049  -3.593  -0.140  0.00  0.00    +0.006 A 
ATOM      9  C   LIG    1       -5.120  -3.696  -1.022  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -5.402  -2.654  -1.922  0.00  0.00    +0.014 A 
ENDROOT
BRANCH   4  11
ATOM     11  C   LIG    1       -0.519  -0.132   0.679  0.00  0.00    +0.079 C 
ATOM     12  C   LIG    1        0.617  -0.190  -0.353  0.00  0.00    +0.038 C 
ATOM     13  C   LIG    1        1.592   0.985  -0.222  0.00  0.00    +0.086 C 
ATOM     14  N   LIG    1        1.748   1.350   1.189  0.00  0.00    -0.298 NA
ATOM     15  C   LIG    1        0.501   1.920   1.730  0.00  0.00    +0.086 C 
ATOM     16  C   LIG    1       -0.771   1.308   1.129  0.00  0.00    +0.038 C 
BRANCH  14  17
ATOM     17  C   LIG    1        2.870   2.275   1.412  0.00  0.00    +0.119 C 
BRANCH  17  18
ATOM     18  C   LIG    1        4.225   1.624   1.223  0.00  0.00    -0.032 A 
ATOM     19  C   LIG    1        5.142   2.140   0.296  0.00  0.00    +0.020 A 
ATOM     20  C   LIG    1        6.391   1.538   0.138  0.00  0.00    +0.018 A 
ATOM     21 BR   LIG    1        7.616   2.242  -1.119  0.00  0.00    -0.050 Br
ATOM     22  C   LIG    1        6.745   0.425   0.898  0.00  0.00    +0.015 A 
ATOM     23  C   LIG    1        5.841  -0.092   1.824  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1        4.590   0.504   1.987  0.00  0.00    +0.005 A 
ENDBRANCH  17  18
ENDBRANCH  14  17
ENDBRANCH   4  11
BRANCH   1  28
ATOM     25  N   LIG    1       -4.489   0.779  -2.980  0.00  0.00    -0.325 N 
ATOM     26  H   LIG    1       -4.744   1.403  -3.733  0.00  0.00    +0.145 HD
ATOM     27  H   LIG    1       -3.648   1.014  -2.455  0.00  0.00    +0.145 HD
ATOM     28  C   LIG    1       -5.055  -0.457  -2.973  0.00  0.00    +0.242 C 
ATOM     29  O   LIG    1       -5.932  -0.717  -3.793  0.00  0.00    -0.270 OA
ENDBRANCH   1  28
TORSDOF 4