REMARK  Name = BDB042621
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.478   2.221   1.030  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -0.280   1.975  -0.161  0.00  0.00    +0.216 C 
ATOM      3  N   LIG    1        0.935   1.469  -0.616  0.00  0.00    -0.298 N 
ATOM      4  C   LIG    1        1.128   0.919  -1.973  0.00  0.00    +0.126 C 
ATOM      5  C   LIG    1        2.606   0.926  -2.402  0.00  0.00    +0.127 C 
ATOM      6  N   LIG    1        3.434   0.299  -1.373  0.00  0.00    -0.296 N 
ATOM      7  C   LIG    1        3.686  -1.064  -1.502  0.00  0.00    +0.245 C 
ATOM      8  O   LIG    1        3.391  -1.667  -2.542  0.00  0.00    -0.273 OA
ATOM      9  C   LIG    1        3.337   1.000  -0.091  0.00  0.00    +0.127 C 
ATOM     10  C   LIG    1        1.885   0.992   0.410  0.00  0.00    +0.126 C 
ENDROOT
BRANCH   7  11
ATOM     11  C   LIG    1        4.402  -1.833  -0.372  0.00  0.00    +0.204 C 
ATOM     12  O   LIG    1        3.829  -1.744   0.935  0.00  0.00    -0.367 OA
ATOM     13  C   LIG    1        4.892  -1.777   1.901  0.00  0.00    +0.161 C 
ATOM     14  C   LIG    1        6.185  -1.994   1.142  0.00  0.00    +0.031 C 
ATOM     15  C   LIG    1        5.862  -1.442  -0.224  0.00  0.00    +0.043 C 
ENDBRANCH   7  11
BRANCH   2  16
ATOM     16  C   LIG    1       -1.352   2.241  -1.208  0.00  0.00    +0.102 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -2.662   2.770  -0.614  0.00  0.00    +0.062 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -3.507   1.695   0.032  0.00  0.00    +0.020 A 
ATOM     19  N   LIG    1       -3.062   1.186   1.230  0.00  0.00    -0.326 N 
ATOM     20  H   LIG    1       -2.182   1.529   1.622  0.00  0.00    +0.169 HD
ATOM     21  C   LIG    1       -3.700   0.213   1.973  0.00  0.00    +0.259 A 
ATOM     22  O   LIG    1       -3.229  -0.192   3.028  0.00  0.00    -0.267 OA
ATOM     23  C   LIG    1       -4.972  -0.303   1.413  0.00  0.00    +0.082 A 
ATOM     24  C   LIG    1       -5.432   0.220   0.193  0.00  0.00    -0.008 A 
ATOM     25  C   LIG    1       -6.633  -0.254  -0.354  0.00  0.00    +0.009 A 
ATOM     26  C   LIG    1       -7.367  -1.240   0.310  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1       -6.905  -1.755   1.520  0.00  0.00    +0.039 A 
ATOM     28  C   LIG    1       -5.712  -1.286   2.067  0.00  0.00    +0.136 A 
ATOM     29  F   LIG    1       -5.309  -1.812   3.232  0.00  0.00    -0.205 F 
ATOM     30  C   LIG    1       -4.658   1.254  -0.499  0.00  0.00    +0.030 A 
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   2  16
TORSDOF 4