REMARK  Name = BDB059556
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.402  -0.068  -0.704  0.00  0.00    +0.105 A 
ATOM      2  C   LIG    1        1.327   0.676  -1.215  0.00  0.00    +0.153 A 
ATOM      3  C   LIG    1        0.575   1.506  -0.371  0.00  0.00    +0.094 A 
ATOM      4  C   LIG    1        0.909   1.605   0.978  0.00  0.00    +0.074 A 
ATOM      5  C   LIG    1        1.929   0.807   1.495  0.00  0.00    +0.133 A 
ATOM      6  C   LIG    1        2.689  -0.018   0.665  0.00  0.00    +0.064 A 
ENDROOT
BRANCH   1   8
ATOM      7  O   LIG    1        2.671  -1.388  -2.633  0.00  0.00    -0.245 OA
ATOM      8  C   LIG    1        3.181  -0.922  -1.624  0.00  0.00    +0.341 C 
BRANCH   8   9
ATOM      9  O   LIG    1        4.476  -1.087  -1.300  0.00  0.00    -0.477 OA
ATOM     10  H   LIG    1        4.824  -0.497  -0.605  0.00  0.00    +0.295 HD
ENDBRANCH   8   9
ENDBRANCH   1   8
BRANCH   2  11
ATOM     11  O   LIG    1        0.957   0.630  -2.540  0.00  0.00    -0.504 OA
ATOM     12  H   LIG    1        1.429  -0.115  -2.976  0.00  0.00    +0.292 HD
ENDBRANCH   2  11
BRANCH   3  13
ATOM     13  N   LIG    1       -0.500   2.263  -0.945  0.00  0.00    -0.212 N 
ATOM     14  H   LIG    1       -0.563   2.149  -1.965  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1       -2.054   2.098  -0.284  0.00  0.00    +0.076 S 
ATOM     16  O   LIG    1       -2.993   2.724  -1.191  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1       -2.002   2.506   1.106  0.00  0.00    -0.150 OA
BRANCH  15  18
ATOM     18  C   LIG    1       -2.329   0.345  -0.319  0.00  0.00    +0.151 A 
ATOM     19  C   LIG    1       -2.367  -0.345  -1.532  0.00  0.00    +0.143 A 
ATOM     20  C   LIG    1       -2.569  -1.726  -1.541  0.00  0.00    +0.048 A 
ATOM     21  C   LIG    1       -2.727  -2.414  -0.335  0.00  0.00    +0.019 A 
ATOM     22  C   LIG    1       -2.685  -1.719   0.873  0.00  0.00    +0.020 A 
ATOM     23 BR   LIG    1       -2.881  -2.658   2.501  0.00  0.00    -0.050 Br
ATOM     24  C   LIG    1       -2.491  -0.341   0.891  0.00  0.00    +0.047 A 
BRANCH  19  25
ATOM     25  O   LIG    1       -2.179   0.313  -2.711  0.00  0.00    -0.505 OA
ATOM     26  H   LIG    1       -2.339  -0.291  -3.456  0.00  0.00    +0.292 HD
ENDBRANCH  19  25
ENDBRANCH  15  18
ENDBRANCH  13  15
ENDBRANCH   3  13
BRANCH   5  27
ATOM     27  O   LIG    1        2.245   0.891   2.823  0.00  0.00    -0.406 OA
BRANCH  27  28
ATOM     28  C   LIG    1        1.468  -0.026   3.593  0.00  0.00    +0.575 C 
ATOM     29  F   LIG    1        0.147   0.205   3.450  0.00  0.00    -0.133 F 
ATOM     30  F   LIG    1        1.793   0.116   4.895  0.00  0.00    -0.133 F 
ATOM     31  F   LIG    1        1.742  -1.297   3.224  0.00  0.00    -0.133 F 
ENDBRANCH  27  28
ENDBRANCH   5  27
TORSDOF 9