REMARK  Name = BDB039792
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -3.482   2.197  -0.281  0.00  0.00    +0.078 S 
ATOM      2  O   LIG    1       -3.413   3.527  -0.842  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -4.354   1.922   0.843  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   4
ATOM      4  C   LIG    1       -3.847   1.038  -1.575  0.00  0.00    +0.150 A 
ATOM      5  C   LIG    1       -4.547  -0.151  -1.341  0.00  0.00    +0.154 A 
ATOM      6  C   LIG    1       -4.855  -0.994  -2.415  0.00  0.00    +0.048 A 
ATOM      7  C   LIG    1       -4.443  -0.671  -3.709  0.00  0.00    +0.004 A 
ATOM      8  C   LIG    1       -3.748   0.512  -3.943  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -3.462   1.372  -2.882  0.00  0.00    +0.032 A 
BRANCH   5  10
ATOM     10  O   LIG    1       -5.064  -0.483  -0.120  0.00  0.00    -0.424 OA
BRANCH  10  11
ATOM     11  C   LIG    1       -4.226  -1.384   0.620  0.00  0.00    +0.500 C 
ATOM     12  F   LIG    1       -4.021  -2.508  -0.122  0.00  0.00    -0.156 F 
ATOM     13  F   LIG    1       -3.002  -0.800   0.789  0.00  0.00    -0.156 F 
BRANCH  11  14
ATOM     14  C   LIG    1       -4.843  -1.746   1.982  0.00  0.00    +0.497 C 
ATOM     15  F   LIG    1       -4.051  -2.611   2.668  0.00  0.00    -0.162 F 
ATOM     16  F   LIG    1       -6.056  -2.339   1.854  0.00  0.00    -0.162 F 
ATOM     17  F   LIG    1       -5.009  -0.660   2.777  0.00  0.00    -0.162 F 
ENDBRANCH  11  14
ENDBRANCH  10  11
ENDBRANCH   5  10
ENDBRANCH   1   4
BRANCH   1  19
ATOM     18  C   LIG    1       -0.799   1.817  -0.508  0.00  0.00    +0.298 C 
ATOM     19  N   LIG    1       -1.977   1.740   0.241  0.00  0.00    -0.179 N 
ATOM     20  H   LIG    1       -1.999   1.315   1.159  0.00  0.00    +0.177 HD
ATOM     21  O   LIG    1       -0.779   2.230  -1.658  0.00  0.00    -0.265 OA
BRANCH  18  27
ATOM     22  C   LIG    1        4.719   0.107   1.022  0.00  0.00    +0.033 A 
ATOM     23  C   LIG    1        3.856   0.633   0.041  0.00  0.00    +0.070 A 
ATOM     24  C   LIG    1        2.510   0.817   0.362  0.00  0.00    +0.138 A 
ATOM     25  C   LIG    1        1.955   0.528   1.596  0.00  0.00    +0.021 A 
ATOM     26  C   LIG    1        0.579   0.864   1.493  0.00  0.00    +0.063 A 
ATOM     27  C   LIG    1        0.368   1.333   0.204  0.00  0.00    +0.192 A 
ATOM     28  C   LIG    1        2.796   0.023   2.593  0.00  0.00    +0.013 A 
ATOM     29  O   LIG    1        1.558   1.301  -0.479  0.00  0.00    -0.450 OA
ATOM     30  C   LIG    1        4.157  -0.173   2.287  0.00  0.00    +0.024 A 
BRANCH  22  32
ATOM     31  C   LIG    1        6.767  -1.157   1.518  0.00  0.00    +0.129 C 
ATOM     32  N   LIG    1        6.088  -0.090   0.779  0.00  0.00    -0.336 N 
ATOM     33  C   LIG    1        6.624   0.183  -0.554  0.00  0.00    +0.129 C 
ENDBRANCH  22  32
ENDBRANCH  18  27
ENDBRANCH   1  19
TORSDOF 7