REMARK  Name = BDB059574
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.264   2.050  -0.273  0.00  0.00    +0.137 A 
ATOM      2  C   LIG    1       -3.041   1.259   0.584  0.00  0.00    +0.144 A 
ATOM      3  F   LIG    1       -4.249   1.678   0.991  0.00  0.00    -0.204 F 
ATOM      4  C   LIG    1       -2.597   0.006   1.057  0.00  0.00    -0.006 A 
ATOM      5  C   LIG    1       -1.320  -0.426   0.660  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1       -0.533   0.351  -0.186  0.00  0.00    +0.091 A 
ATOM      7  C   LIG    1       -1.002   1.582  -0.656  0.00  0.00    +0.156 A 
ENDROOT
BRANCH   4   8
ATOM      8  C   LIG    1       -3.443  -0.828   1.992  0.00  0.00    +0.022 C 
ATOM      9  C   LIG    1       -4.815  -1.292   1.558  0.00  0.00    +0.009 C 
ATOM     10  C   LIG    1       -3.703  -2.287   1.691  0.00  0.00    +0.009 C 
ENDBRANCH   4   8
BRANCH   1  12
ATOM     11  O   LIG    1       -2.033   4.070  -1.496  0.00  0.00    -0.245 OA
ATOM     12  C   LIG    1       -2.722   3.356  -0.784  0.00  0.00    +0.343 C 
BRANCH  12  13
ATOM     13  O   LIG    1       -3.961   3.713  -0.428  0.00  0.00    -0.477 OA
ATOM     14  H   LIG    1       -4.117   4.591  -0.835  0.00  0.00    +0.295 HD
ENDBRANCH  12  13
ENDBRANCH   1  12
BRANCH   6  15
ATOM     15  N   LIG    1        0.787  -0.075  -0.576  0.00  0.00    -0.213 N 
ATOM     16  H   LIG    1        1.093   0.541  -1.342  0.00  0.00    +0.174 HD
BRANCH  15  17
ATOM     17  S   LIG    1        1.944   0.036   0.668  0.00  0.00    +0.076 S 
ATOM     18  O   LIG    1        2.257   1.438   0.860  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        1.563  -0.816   1.773  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        3.346  -0.706  -0.115  0.00  0.00    +0.152 A 
ATOM     21  C   LIG    1        4.414   0.061  -0.593  0.00  0.00    +0.162 A 
ATOM     22  C   LIG    1        5.492  -0.594  -1.206  0.00  0.00    +0.085 A 
ATOM     23 CL   LIG    1        6.839   0.288  -1.834  0.00  0.00    -0.080 Cl
ATOM     24  C   LIG    1        5.508  -1.986  -1.327  0.00  0.00    +0.039 A 
ATOM     25  C   LIG    1        4.443  -2.733  -0.833  0.00  0.00    +0.021 A 
ATOM     26 BR   LIG    1        4.463  -4.616  -0.991  0.00  0.00    -0.050 Br
ATOM     27  C   LIG    1        3.361  -2.104  -0.225  0.00  0.00    +0.048 A 
BRANCH  21  28
ATOM     28  O   LIG    1        4.463   1.427  -0.508  0.00  0.00    -0.503 OA
ATOM     29  H   LIG    1        3.757   1.783   0.075  0.00  0.00    +0.292 HD
ENDBRANCH  21  28
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   6  15
BRANCH   7  30
ATOM     30  O   LIG    1       -0.154   2.267  -1.500  0.00  0.00    -0.504 OA
ATOM     31  H   LIG    1       -0.562   3.136  -1.723  0.00  0.00    +0.292 HD
ENDBRANCH   7  30
TORSDOF 8