REMARK  Name = BDB058847
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.366   1.869  -2.749  0.00  0.00    -0.269 OA
ATOM      2  C   LIG    1       -1.761   0.902  -2.098  0.00  0.00    +0.262 C 
ATOM      3  N   LIG    1       -0.925   0.228  -1.226  0.00  0.00    -0.228 N 
ATOM      4  H   LIG    1       -1.317  -0.349  -0.477  0.00  0.00    +0.171 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -3.167   0.431  -2.217  0.00  0.00    +0.074 A 
ATOM      6  C   LIG    1       -3.674  -0.640  -1.477  0.00  0.00    +0.147 A 
ATOM      7  F   LIG    1       -2.889  -1.291  -0.605  0.00  0.00    -0.204 F 
ATOM      8  C   LIG    1       -5.001  -1.057  -1.617  0.00  0.00    +0.091 A 
ATOM      9  C   LIG    1       -5.835  -0.381  -2.520  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1       -5.344   0.692  -3.264  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -4.016   1.096  -3.114  0.00  0.00    +0.016 A 
BRANCH   8  12
ATOM     12  C   LIG    1       -5.493  -2.215  -0.799  0.00  0.00    +0.420 C 
ATOM     13  F   LIG    1       -4.790  -3.357  -1.031  0.00  0.00    -0.166 F 
ATOM     14  F   LIG    1       -5.418  -1.984   0.539  0.00  0.00    -0.166 F 
ATOM     15  F   LIG    1       -6.796  -2.530  -1.046  0.00  0.00    -0.166 F 
ENDBRANCH   8  12
ENDBRANCH   2   5
BRANCH   3  16
ATOM     16  N   LIG    1        0.378   0.962  -0.860  0.00  0.00    -0.108 NA
ATOM     17  H   LIG    1        0.513   1.764  -1.497  0.00  0.00    +0.172 HD
BRANCH  16  18
ATOM     18  S   LIG    1        0.400   1.554   0.748  0.00  0.00    +0.074 S 
ATOM     19  O   LIG    1       -0.530   0.753   1.518  0.00  0.00    -0.152 OA
ATOM     20  O   LIG    1        0.286   2.994   0.670  0.00  0.00    -0.152 OA
BRANCH  18  21
ATOM     21  C   LIG    1        2.046   1.135   1.245  0.00  0.00    +0.107 A 
ATOM     22  C   LIG    1        2.323  -0.174   1.654  0.00  0.00    +0.037 A 
ATOM     23  C   LIG    1        3.616  -0.522   2.069  0.00  0.00    -0.016 A 
ATOM     24  C   LIG    1        4.633   0.464   2.078  0.00  0.00    -0.018 A 
ATOM     25  C   LIG    1        5.926   0.110   2.494  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1        6.215  -1.195   2.897  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1        5.215  -2.163   2.889  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1        4.329   1.775   1.673  0.00  0.00    +0.010 A 
ATOM     29  C   LIG    1        3.923  -1.829   2.479  0.00  0.00    +0.008 A 
ATOM     30  C   LIG    1        3.039   2.114   1.261  0.00  0.00    +0.029 A 
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   3  16
TORSDOF 5