REMARK  Name = BDB059598
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.046  -0.745  -0.483  0.00  0.00    +0.132 A 
ATOM      2  C   LIG    1       -1.834  -0.730  -1.202  0.00  0.00    +0.164 A 
ATOM      3  C   LIG    1       -0.602  -0.696  -0.506  0.00  0.00    +0.093 A 
ATOM      4  C   LIG    1       -0.611  -0.709   0.900  0.00  0.00    +0.051 A 
ATOM      5  C   LIG    1       -1.814  -0.748   1.602  0.00  0.00    +0.110 A 
ATOM      6  C   LIG    1       -3.026  -0.763   0.917  0.00  0.00    +0.054 A 
ENDROOT
BRANCH   5   7
ATOM      7  S   LIG    1       -4.397  -0.832   3.322  0.00  0.00    +0.312 S 
ATOM      8  F   LIG    1        0.641   2.418   0.948  0.00  0.00    -0.093 F 
ATOM      9  F   LIG    1        0.641   2.418   0.948  0.00  0.00    -0.093 F 
ATOM     10  F   LIG    1        0.641   2.418   0.948  0.00  0.00    -0.093 F 
ATOM     11  F   LIG    1        0.641   2.418   0.948  0.00  0.00    -0.093 F 
ATOM     12  F   LIG    1        0.641   2.418   0.948  0.00  0.00    -0.093 F 
ENDBRANCH   5   7
BRANCH   1  14
ATOM     13  C   LIG    1       -4.857  -2.409  -2.010  0.00  0.00    +0.200 C 
ATOM     14  S   LIG    1       -4.594  -0.785  -1.333  0.00  0.00    -0.002 S 
ATOM     15  O   LIG    1       -5.715  -0.463  -0.384  0.00  0.00    -0.170 OA
ATOM     16  O   LIG    1       -4.593   0.233  -2.438  0.00  0.00    -0.170 OA
ENDBRANCH   1  14
BRANCH   2  17
ATOM     17  O   LIG    1       -1.881  -0.775  -2.598  0.00  0.00    -0.503 OA
ATOM     18  H   LIG    1       -1.062  -0.880  -3.182  0.00  0.00    +0.292 HD
ENDBRANCH   2  17
BRANCH   3  19
ATOM     19  N   LIG    1        0.643  -0.593  -1.220  0.00  0.00    -0.213 N 
ATOM     20  H   LIG    1        0.681  -0.087  -2.131  0.00  0.00    +0.174 HD
BRANCH  19  21
ATOM     21  S   LIG    1        2.133  -1.264  -0.636  0.00  0.00    +0.076 S 
ATOM     22  O   LIG    1        2.986  -1.670  -1.804  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1        1.848  -2.491   0.185  0.00  0.00    -0.150 OA
BRANCH  21  24
ATOM     24  C   LIG    1        2.988  -0.053   0.320  0.00  0.00    +0.151 A 
ATOM     25  C   LIG    1        3.483   1.113  -0.292  0.00  0.00    +0.143 A 
ATOM     26  C   LIG    1        4.137   2.082   0.482  0.00  0.00    +0.048 A 
ATOM     27  C   LIG    1        4.292   1.897   1.858  0.00  0.00    +0.019 A 
ATOM     28  C   LIG    1        3.800   0.741   2.469  0.00  0.00    +0.020 A 
ATOM     29 BR   LIG    1        4.005   0.494   4.351  0.00  0.00    -0.050 Br
ATOM     30  C   LIG    1        3.152  -0.233   1.702  0.00  0.00    +0.047 A 
BRANCH  25  31
ATOM     31  O   LIG    1        3.315   1.311  -1.662  0.00  0.00    -0.505 OA
ATOM     32  H   LIG    1        3.657   2.146  -2.123  0.00  0.00    +0.292 HD
ENDBRANCH  25  31
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   3  19
TORSDOF 7