REMARK  Name = BDB050217
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.631   0.591  -0.498  0.00  0.00    -0.312 N 
ATOM      2  C   LIG    1        1.508  -0.424  -0.232  0.00  0.00    +0.166 A 
ATOM      3  C   LIG    1        2.371   0.111   0.712  0.00  0.00    +0.147 A 
ATOM      4  C   LIG    1        3.396  -0.728   1.192  0.00  0.00    +0.150 A 
ATOM      5  N   LIG    1        3.462  -1.991   0.694  0.00  0.00    -0.219 NA
ATOM      6  C   LIG    1        2.551  -2.377  -0.226  0.00  0.00    +0.225 A 
ATOM      7  N   LIG    1        2.052   1.429   0.989  0.00  0.00    -0.231 NA
ATOM      8  N   LIG    1        1.540  -1.662  -0.753  0.00  0.00    -0.216 NA
ATOM      9  C   LIG    1        1.012   1.689   0.222  0.00  0.00    +0.202 A 
ENDROOT
BRANCH   1  12
ATOM     10  C   LIG    1       -2.544   0.275  -1.748  0.00  0.00    +0.077 C 
ATOM     11  C   LIG    1       -1.386  -0.675  -1.363  0.00  0.00    +0.047 C 
ATOM     12  C   LIG    1       -0.441   0.547  -1.504  0.00  0.00    +0.094 C 
ATOM     13  C   LIG    1       -1.678   1.419  -1.167  0.00  0.00    +0.047 C 
BRANCH  10  15
ATOM     14  C   LIG    1       -4.873   0.888  -1.078  0.00  0.00    +0.263 C 
ATOM     15  N   LIG    1       -3.793   0.027  -1.030  0.00  0.00    -0.307 N 
ATOM     16  H   LIG    1       -3.955  -0.820  -0.488  0.00  0.00    +0.149 HD
ATOM     17  O   LIG    1       -4.880   1.946  -1.697  0.00  0.00    -0.269 OA
BRANCH  14  21
ATOM     18  C   LIG    1       -6.836  -2.531   1.771  0.00  0.00    +0.065 C 
ATOM     19  C   LIG    1       -6.981  -1.218   1.060  0.00  0.00    +0.039 A 
ATOM     20  N   LIG    1       -5.919  -0.777   0.345  0.00  0.00    -0.247 NA
ATOM     21  C   LIG    1       -6.061   0.419  -0.296  0.00  0.00    +0.126 A 
ATOM     22  C   LIG    1       -7.214   1.190  -0.255  0.00  0.00    +0.033 A 
ATOM     23  C   LIG    1       -8.289   0.714   0.485  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1       -8.174  -0.504   1.152  0.00  0.00    +0.023 A 
ENDBRANCH  14  21
ENDBRANCH  10  15
ENDBRANCH   1  12
BRANCH   4  25
ATOM     25  N   LIG    1        4.304  -0.281   2.157  0.00  0.00    -0.323 N 
ATOM     26  H   LIG    1        4.238   0.732   2.237  0.00  0.00    +0.148 HD
BRANCH  25  27
ATOM     27  C   LIG    1        5.659  -0.787   2.050  0.00  0.00    +0.138 C 
BRANCH  27  28
ATOM     28  C   LIG    1        6.443  -0.023   1.007  0.00  0.00    -0.029 A 
ATOM     29  C   LIG    1        7.016   1.221   1.315  0.00  0.00    +0.020 A 
ATOM     30  C   LIG    1        7.718   1.929   0.339  0.00  0.00    +0.018 A 
ATOM     31 BR   LIG    1        8.488   3.602   0.768  0.00  0.00    -0.050 Br
ATOM     32  C   LIG    1        7.856   1.416  -0.949  0.00  0.00    +0.015 A 
ATOM     33  C   LIG    1        7.282   0.185  -1.266  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1        6.578  -0.529  -0.295  0.00  0.00    +0.005 A 
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH   4  25
TORSDOF 6