REMARK  Name = BDB016666
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.613  -0.921  -0.455  0.00  0.00    +0.120 A 
ATOM      2  C   LIG    1        1.593  -0.088   0.020  0.00  0.00    +0.052 A 
ATOM      3  C   LIG    1        1.331  -0.054   1.385  0.00  0.00    -0.007 A 
ATOM      4  C   LIG    1        0.329   0.691   2.222  0.00  0.00    +0.081 C 
ATOM      5  C   LIG    1       -1.104   0.991   1.828  0.00  0.00    +0.040 C 
ATOM      6  C   LIG    1        0.643   0.264   3.638  0.00  0.00    +0.228 C 
ATOM      7  N   LIG    1        1.692  -0.635   3.567  0.00  0.00    -0.284 N 
ATOM      8  H   LIG    1        2.095  -1.069   4.383  0.00  0.00    +0.155 HD
ATOM      9  O   LIG    1        0.064   0.654   4.637  0.00  0.00    -0.274 OA
ATOM     10  C   LIG    1       -0.075   2.102   1.905  0.00  0.00    +0.031 C 
ATOM     11  C   LIG    1        2.113  -0.835   2.251  0.00  0.00    +0.038 A 
ATOM     12  C   LIG    1        3.134  -1.652   1.819  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1        3.378  -1.688   0.445  0.00  0.00    +0.047 A 
ENDROOT
BRANCH   5  14
ATOM     14  C   LIG    1       -1.678   0.557   0.498  0.00  0.00    -0.041 A 
ATOM     15  C   LIG    1       -2.097   1.501  -0.459  0.00  0.00    +0.031 A 
ATOM     16  C   LIG    1       -2.602   1.041  -1.681  0.00  0.00    +0.067 A 
ATOM     17  C   LIG    1       -2.724  -0.309  -1.992  0.00  0.00    +0.033 A 
ATOM     18  C   LIG    1       -3.254  -0.314  -3.303  0.00  0.00    +0.131 A 
ATOM     19  N   LIG    1       -3.454   0.913  -3.790  0.00  0.00    -0.167 NA
ATOM     20  I   LIG    1       -3.688  -2.016  -4.412  0.00  0.00    -0.019 I 
ATOM     21  C   LIG    1       -2.334  -1.258  -1.032  0.00  0.00    +0.013 A 
ATOM     22  N   LIG    1       -3.066   1.712  -2.782  0.00  0.00    -0.276 N 
ATOM     23  H   LIG    1       -3.137   2.715  -2.910  0.00  0.00    +0.189 HD
ATOM     24  C   LIG    1       -1.826  -0.808   0.197  0.00  0.00    +0.005 A 
ENDBRANCH   5  14
BRANCH   1  26
ATOM     25  C   LIG    1        2.117  -0.463  -2.735  0.00  0.00    +0.277 C 
ATOM     26  O   LIG    1        2.967  -1.072  -1.769  0.00  0.00    -0.495 OA
ENDBRANCH   1  26
TORSDOF 2