REMARK  Name = BDB059605
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.055   0.028   0.127  0.00  0.00    +0.105 A 
ATOM      2  C   LIG    1       -1.180  -0.298  -0.916  0.00  0.00    +0.153 A 
ATOM      3  C   LIG    1       -0.379   0.697  -1.485  0.00  0.00    +0.094 A 
ATOM      4  C   LIG    1       -0.448   2.008  -1.019  0.00  0.00    +0.074 A 
ATOM      5  C   LIG    1       -1.318   2.346   0.022  0.00  0.00    +0.133 A 
ATOM      6  C   LIG    1       -2.122   1.354   0.592  0.00  0.00    +0.064 A 
ENDROOT
BRANCH   1   8
ATOM      7  O   LIG    1       -2.862  -2.202   0.368  0.00  0.00    -0.245 OA
ATOM      8  C   LIG    1       -2.889  -1.036   0.726  0.00  0.00    +0.341 C 
BRANCH   8   9
ATOM      9  O   LIG    1       -3.688  -0.609   1.713  0.00  0.00    -0.477 OA
ATOM     10  H   LIG    1       -4.179  -1.403   2.013  0.00  0.00    +0.295 HD
ENDBRANCH   8   9
ENDBRANCH   1   8
BRANCH   2  11
ATOM     11  O   LIG    1       -1.045  -1.570  -1.424  0.00  0.00    -0.504 OA
ATOM     12  H   LIG    1       -1.671  -2.167  -0.954  0.00  0.00    +0.292 HD
ENDBRANCH   2  11
BRANCH   3  13
ATOM     13  N   LIG    1        0.540   0.336  -2.519  0.00  0.00    -0.212 N 
ATOM     14  H   LIG    1        0.272  -0.524  -3.004  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1        2.188   0.273  -2.119  0.00  0.00    +0.076 S 
ATOM     16  O   LIG    1        2.621   1.548  -1.593  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        2.845  -0.290  -3.284  0.00  0.00    -0.150 OA
BRANCH  15  18
ATOM     18  C   LIG    1        2.271  -0.966  -0.842  0.00  0.00    +0.152 A 
ATOM     19  C   LIG    1        2.112  -0.658   0.510  0.00  0.00    +0.162 A 
ATOM     20  C   LIG    1        2.220  -1.679   1.464  0.00  0.00    +0.085 A 
ATOM     21 CL   LIG    1        2.002  -1.327   3.141  0.00  0.00    -0.080 Cl
ATOM     22  C   LIG    1        2.491  -2.992   1.083  0.00  0.00    +0.039 A 
ATOM     23  C   LIG    1        2.657  -3.287  -0.267  0.00  0.00    +0.021 A 
ATOM     24 BR   LIG    1        3.024  -5.063  -0.798  0.00  0.00    -0.050 Br
ATOM     25  C   LIG    1        2.554  -2.285  -1.230  0.00  0.00    +0.048 A 
BRANCH  19  26
ATOM     26  O   LIG    1        1.821   0.613   0.915  0.00  0.00    -0.503 OA
ATOM     27  H   LIG    1        1.872   0.650   1.889  0.00  0.00    +0.292 HD
ENDBRANCH  19  26
ENDBRANCH  15  18
ENDBRANCH  13  15
ENDBRANCH   3  13
BRANCH   5  28
ATOM     28  O   LIG    1       -1.281   3.664   0.379  0.00  0.00    -0.406 OA
BRANCH  28  29
ATOM     29  C   LIG    1       -2.064   4.082   1.483  0.00  0.00    +0.575 C 
ATOM     30  F   LIG    1       -3.379   3.900   1.238  0.00  0.00    -0.133 F 
ATOM     31  F   LIG    1       -1.719   3.409   2.603  0.00  0.00    -0.133 F 
ATOM     32  F   LIG    1       -1.852   5.398   1.698  0.00  0.00    -0.133 F 
ENDBRANCH  28  29
ENDBRANCH   5  28
TORSDOF 9