REMARK  Name = BDB046622
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -4.594  -0.790  -1.648  0.00  0.00    -0.266 OA
ATOM      2  C   LIG    1       -3.624  -0.439  -0.986  0.00  0.00    +0.273 A 
ATOM      3  C   LIG    1       -2.739  -1.423  -0.347  0.00  0.00    +0.051 A 
ATOM      4  C   LIG    1       -1.647  -0.963   0.378  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1       -0.736  -1.851   0.964  0.00  0.00    +0.037 A 
ATOM      6  N   LIG    1        0.364  -1.407   1.722  0.00  0.00    -0.335 N 
ATOM      7  H   LIG    1        1.114  -2.096   1.733  0.00  0.00    +0.147 HD
ATOM      8  C   LIG    1        0.851  -0.049   1.370  0.00  0.00    +0.116 C 
ATOM      9  C   LIG    1       -0.335   0.939   1.433  0.00  0.00    +0.120 C 
ATOM     10  C   LIG    1       -1.009  -3.222   0.882  0.00  0.00    +0.023 A 
ATOM     11  C   LIG    1       -2.115  -3.693   0.165  0.00  0.00    +0.003 A 
ATOM     12  C   LIG    1       -1.465   0.493   0.520  0.00  0.00    +0.083 A 
ATOM     13  N   LIG    1       -2.262   1.355  -0.042  0.00  0.00    -0.174 NA
ATOM     14  C   LIG    1       -2.976  -2.794  -0.463  0.00  0.00    +0.014 A 
ATOM     15  N   LIG    1       -3.292   0.882  -0.799  0.00  0.00    -0.242 N 
ATOM     16  H   LIG    1       -3.899   1.578  -1.222  0.00  0.00    +0.192 HD
ENDROOT
BRANCH   8  17
ATOM     17  C   LIG    1        1.741  -0.172   0.128  0.00  0.00    -0.026 A 
ATOM     18  C   LIG    1        3.036  -0.710   0.287  0.00  0.00    +0.008 A 
ATOM     19  C   LIG    1        3.888  -0.880  -0.806  0.00  0.00    +0.038 A 
ATOM     20  C   LIG    1        3.454  -0.515  -2.072  0.00  0.00    +0.123 A 
ATOM     21  F   LIG    1        4.268  -0.677  -3.122  0.00  0.00    -0.205 F 
ATOM     22  C   LIG    1        2.187   0.018  -2.262  0.00  0.00    +0.038 A 
ATOM     23  C   LIG    1        1.333   0.188  -1.167  0.00  0.00    +0.008 A 
ENDBRANCH   8  17
BRANCH   9  24
ATOM     24  C   LIG    1        0.056   2.377   1.232  0.00  0.00    +0.089 A 
ATOM     25  S   LIG    1       -0.778   3.624   2.097  0.00  0.00    -0.080 S 
ATOM     26  C   LIG    1        0.223   4.799   1.358  0.00  0.00    +0.066 A 
ATOM     27  C   LIG    1        1.132   4.181   0.531  0.00  0.00    +0.119 A 
ATOM     28  N   LIG    1        1.047   2.805   0.476  0.00  0.00    -0.252 NA
ENDBRANCH   9  24
TORSDOF 2