REMARK  Name = BDB047825
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.664   0.696  -0.016  0.00  0.00    +0.055 A 
ATOM      2  C   LIG    1       -1.381  -0.523  -0.059  0.00  0.00    +0.051 A 
ATOM      3  C   LIG    1       -2.778  -0.485  -0.034  0.00  0.00    +0.025 A 
ATOM      4  C   LIG    1       -3.452   0.738   0.037  0.00  0.00    +0.010 A 
ATOM      5  C   LIG    1       -2.752   1.955   0.088  0.00  0.00    -0.016 A 
ATOM      6  C   LIG    1       -1.346   1.913   0.061  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   2   7
ATOM      7  N   LIG    1       -0.648  -1.736  -0.115  0.00  0.00    -0.326 N 
ATOM      8  C   LIG    1       -0.727  -2.482   1.165  0.00  0.00    +0.120 C 
ATOM      9  C   LIG    1       -0.112  -3.890   1.002  0.00  0.00    +0.103 C 
ATOM     10  N   LIG    1       -0.750  -4.731  -0.035  0.00  0.00    -0.302 NA
ATOM     11  C   LIG    1       -1.555  -5.800   0.549  0.00  0.00    +0.105 C 
ATOM     12  C   LIG    1       -1.560  -3.922  -0.973  0.00  0.00    +0.103 C 
ATOM     13  C   LIG    1       -0.922  -2.558  -1.320  0.00  0.00    +0.120 C 
ENDBRANCH   2   7
BRANCH   5  14
ATOM     14  C   LIG    1       -3.471   3.240   0.164  0.00  0.00    -0.018 A 
ATOM     15  C   LIG    1       -4.479   3.453   1.120  0.00  0.00    +0.008 A 
ATOM     16  C   LIG    1       -5.163   4.670   1.191  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1       -4.851   5.697   0.305  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1       -3.855   5.509  -0.650  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1       -3.172   4.292  -0.719  0.00  0.00    +0.008 A 
ENDBRANCH   5  14
BRANCH   1  21
ATOM     20  C   LIG    1        1.689   1.564  -0.066  0.00  0.00    +0.250 C 
ATOM     21  N   LIG    1        0.740   0.572  -0.069  0.00  0.00    -0.280 N 
ATOM     22  H   LIG    1        1.025  -0.405  -0.119  0.00  0.00    +0.155 HD
ATOM     23  O   LIG    1        1.497   2.773  -0.024  0.00  0.00    -0.270 OA
BRANCH  20  28
ATOM     24  C   LIG    1        5.677  -1.434   1.069  0.00  0.00    +0.048 C 
ATOM     25  C   LIG    1        5.016  -0.324   0.296  0.00  0.00    +0.006 A 
ATOM     26  C   LIG    1        3.672   0.051   0.522  0.00  0.00    +0.059 A 
ATOM     27 CL   LIG    1        2.777  -0.767   1.764  0.00  0.00    -0.082 Cl
ATOM     28  C   LIG    1        3.094   1.102  -0.219  0.00  0.00    +0.058 A 
ATOM     29  C   LIG    1        3.863   1.800  -1.164  0.00  0.00    +0.050 A 
ATOM     30  C   LIG    1        5.187   1.419  -1.379  0.00  0.00    +0.162 A 
ATOM     31  C   LIG    1        5.762   0.377  -0.664  0.00  0.00    +0.158 A 
ATOM     32  F   LIG    1        7.048   0.048  -0.859  0.00  0.00    -0.203 F 
BRANCH  30  33
ATOM     33  N   LIG    1        5.976   2.120  -2.368  0.00  0.00    +0.059 N 
ATOM     34  O   LIG    1        5.948   3.357  -2.334  0.00  0.00    -0.126 OA
ATOM     35  O   LIG    1        6.591   1.437  -3.196  0.00  0.00    -0.126 OA
ENDBRANCH  30  33
ENDBRANCH  20  28
ENDBRANCH   1  21
TORSDOF 5