REMARK  Name = BDB059592
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.647  -1.466   0.532  0.00  0.00    +0.103 A 
ATOM      2  C   LIG    1        2.328  -1.974   0.504  0.00  0.00    +0.153 A 
ATOM      3  C   LIG    1        1.341  -1.330  -0.285  0.00  0.00    +0.091 A 
ATOM      4  C   LIG    1        1.700  -0.197  -1.036  0.00  0.00    +0.051 A 
ATOM      5  C   LIG    1        2.998   0.304  -0.993  0.00  0.00    +0.109 A 
ATOM      6  C   LIG    1        3.963  -0.317  -0.208  0.00  0.00    +0.042 A 
ENDROOT
BRANCH   5   7
ATOM      7  S   LIG    1        4.992   2.036  -1.635  0.00  0.00    +0.312 S 
ATOM      8  F   LIG    1        0.108   1.382   1.530  0.00  0.00    -0.093 F 
ATOM      9  F   LIG    1        0.108   1.382   1.530  0.00  0.00    -0.093 F 
ATOM     10  F   LIG    1        0.108   1.382   1.530  0.00  0.00    -0.093 F 
ATOM     11  F   LIG    1        0.108   1.382   1.530  0.00  0.00    -0.093 F 
ATOM     12  F   LIG    1        0.108   1.382   1.530  0.00  0.00    -0.093 F 
ENDBRANCH   5   7
BRANCH   1  14
ATOM     13  O   LIG    1        5.557  -1.402   1.938  0.00  0.00    -0.245 OA
ATOM     14  C   LIG    1        4.710  -2.114   1.336  0.00  0.00    +0.340 C 
BRANCH  14  15
ATOM     15  O   LIG    1        4.820  -3.501   1.415  0.00  0.00    -0.477 OA
ATOM     16  H   LIG    1        4.250  -4.116   0.848  0.00  0.00    +0.295 HD
ENDBRANCH  14  15
ENDBRANCH   1  14
BRANCH   2  17
ATOM     17  O   LIG    1        2.023  -3.105   1.268  0.00  0.00    -0.504 OA
ATOM     18  H   LIG    1        1.142  -3.597   1.215  0.00  0.00    +0.292 HD
ENDBRANCH   2  17
BRANCH   3  19
ATOM     19  N   LIG    1       -0.026  -1.782  -0.266  0.00  0.00    -0.213 N 
ATOM     20  H   LIG    1       -0.415  -2.237   0.587  0.00  0.00    +0.174 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.125  -1.550  -1.589  0.00  0.00    +0.075 S 
ATOM     22  O   LIG    1       -2.219  -2.577  -1.514  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -0.387  -1.737  -2.886  0.00  0.00    -0.150 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -1.834   0.065  -1.493  0.00  0.00    +0.135 A 
ATOM     25  C   LIG    1       -2.506   0.484  -0.330  0.00  0.00    +0.098 A 
ATOM     26  C   LIG    1       -3.024   1.798  -0.250  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1       -3.670   2.204   0.925  0.00  0.00    +0.011 A 
ATOM     28  C   LIG    1       -3.794   1.314   1.993  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1       -3.274   0.024   1.876  0.00  0.00    +0.111 A 
ATOM     30  C   LIG    1       -2.881   2.673  -1.335  0.00  0.00    +0.025 A 
ATOM     31  C   LIG    1       -2.224   2.248  -2.493  0.00  0.00    +0.020 A 
ATOM     32 BR   LIG    1       -2.027   3.444  -3.969  0.00  0.00    -0.050 Br
ATOM     33  N   LIG    1       -2.648  -0.358   0.732  0.00  0.00    -0.253 NA
ATOM     34  C   LIG    1       -1.704   0.952  -2.572  0.00  0.00    +0.046 A 
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   3  19
TORSDOF 7