REMARK  Name = BDB040645
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.163  -0.904  -0.778  0.00  0.00    -0.315 N 
ATOM      2  C   LIG    1        0.828  -0.484  -0.691  0.00  0.00    +0.261 A 
ATOM      3  O   LIG    1        0.486   0.688  -0.845  0.00  0.00    -0.267 OA
ATOM      4  C   LIG    1       -0.201  -1.531  -0.407  0.00  0.00    +0.071 A 
ATOM      5  C   LIG    1        0.241  -2.854  -0.259  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1       -0.715  -3.828  -0.017  0.00  0.00    +0.119 A 
ATOM      7  N   LIG    1       -2.037  -3.578   0.073  0.00  0.00    -0.261 NA
ATOM      8  C   LIG    1       -2.423  -2.287  -0.073  0.00  0.00    +0.134 A 
ATOM      9  C   LIG    1        1.658  -3.187  -0.347  0.00  0.00    +0.028 A 
ATOM     10  C   LIG    1       -1.569  -1.207  -0.295  0.00  0.00    +0.063 A 
ATOM     11  C   LIG    1        2.544  -2.218  -0.593  0.00  0.00    +0.090 A 
ENDROOT
BRANCH  10  12
ATOM     12  N   LIG    1       -2.032   0.118  -0.391  0.00  0.00    -0.310 N 
ATOM     13  H   LIG    1       -1.323   0.765  -0.763  0.00  0.00    +0.152 HD
BRANCH  12  14
ATOM     14  C   LIG    1       -3.133   0.801   0.163  0.00  0.00    +0.067 A 
ATOM     15  C   LIG    1       -3.521   2.029  -0.402  0.00  0.00    +0.145 A 
ATOM     16  F   LIG    1       -2.808   2.540  -1.419  0.00  0.00    -0.204 F 
ATOM     17  C   LIG    1       -4.625   2.744   0.055  0.00  0.00    +0.054 A 
ATOM     18  C   LIG    1       -5.376   2.227   1.104  0.00  0.00    +0.016 A 
ATOM     19  I   LIG    1       -7.028   3.270   1.808  0.00  0.00    -0.044 I 
ATOM     20  C   LIG    1       -5.022   1.010   1.687  0.00  0.00    +0.016 A 
ATOM     21  C   LIG    1       -3.908   0.302   1.215  0.00  0.00    +0.027 A 
ENDBRANCH  12  14
ENDBRANCH  10  12
BRANCH   1  22
ATOM     22  C   LIG    1        3.194   0.106  -1.032  0.00  0.00    +0.126 C 
BRANCH  22  23
ATOM     23  C   LIG    1        3.660   0.776   0.263  0.00  0.00    +0.036 C 
BRANCH  23  24
ATOM     24  C   LIG    1        4.731   1.825  -0.024  0.00  0.00    +0.079 C 
BRANCH  24  25
ATOM     25  N   LIG    1        5.181   2.473   1.203  0.00  0.00    -0.330 NA
ATOM     26  H   LIG    1        5.501   1.772   1.870  0.00  0.00    +0.118 HD
ATOM     27  H   LIG    1        4.391   2.941   1.649  0.00  0.00    +0.118 HD
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   1  22
TORSDOF 6