REMARK  Name = BDB042708
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -3.893  -3.742   1.026  0.00  0.00    -0.291 OA
ATOM      2  C   LIG    1       -2.812  -3.563   0.469  0.00  0.00    +0.170 C 
ATOM      3  C   LIG    1       -2.199  -2.265   0.235  0.00  0.00    +0.060 A 
ATOM      4  S   LIG    1       -2.978  -0.823   0.639  0.00  0.00    -0.070 S 
ATOM      5  C   LIG    1       -1.695   0.151   0.043  0.00  0.00    +0.083 A 
ATOM      6  C   LIG    1       -0.656  -0.646  -0.446  0.00  0.00    +0.071 A 
ATOM      7  C   LIG    1       -0.970  -2.057  -0.360  0.00  0.00    -0.016 A 
ATOM      8  C   LIG    1       -0.159  -3.217  -0.865  0.00  0.00    +0.037 C 
ATOM      9  C   LIG    1       -1.060  -4.423  -1.159  0.00  0.00    +0.013 C 
ATOM     10  C   LIG    1       -1.967  -4.755   0.030  0.00  0.00    +0.080 C 
ENDROOT
BRANCH   6  11
ATOM     11  C   LIG    1        0.560  -0.042  -1.002  0.00  0.00    +0.269 C 
ATOM     12  N   LIG    1        1.730  -0.642  -0.587  0.00  0.00    -0.190 N 
ATOM     13  H   LIG    1        1.727  -1.552  -0.151  0.00  0.00    +0.183 HD
ATOM     14  O   LIG    1        0.514   0.945  -1.732  0.00  0.00    -0.268 OA
BRANCH  12  15
ATOM     15  O   LIG    1        2.873  -0.354  -1.371  0.00  0.00    -0.279 OA
BRANCH  15  16
ATOM     16  C   LIG    1        3.625   0.679  -0.726  0.00  0.00    +0.193 C 
BRANCH  16  17
ATOM     17  C   LIG    1        4.865   0.923  -1.526  0.00  0.00    +0.017 C 
ATOM     18  C   LIG    1        6.096   1.501  -0.877  0.00  0.00    +0.006 C 
ATOM     19  C   LIG    1        6.090   0.067  -1.332  0.00  0.00    +0.006 C 
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  12  15
ENDBRANCH   6  11
BRANCH   5  20
ATOM     20  N   LIG    1       -1.707   1.515  -0.007  0.00  0.00    -0.306 N 
ATOM     21  H   LIG    1       -1.110   1.956  -0.718  0.00  0.00    +0.153 HD
BRANCH  20  22
ATOM     22  C   LIG    1       -2.520   2.469   0.644  0.00  0.00    +0.067 A 
ATOM     23  C   LIG    1       -2.733   3.710   0.015  0.00  0.00    +0.145 A 
ATOM     24  F   LIG    1       -2.133   3.959  -1.160  0.00  0.00    -0.204 F 
ATOM     25  C   LIG    1       -3.543   4.698   0.568  0.00  0.00    +0.054 A 
ATOM     26  C   LIG    1       -4.167   4.455   1.785  0.00  0.00    +0.016 A 
ATOM     27  I   LIG    1       -5.382   5.909   2.635  0.00  0.00    -0.044 I 
ATOM     28  C   LIG    1       -3.974   3.240   2.441  0.00  0.00    +0.016 A 
ATOM     29  C   LIG    1       -3.155   2.255   1.871  0.00  0.00    +0.027 A 
ENDBRANCH  20  22
ENDBRANCH   5  20
TORSDOF 6