REMARK  Name = BDB039868
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -2.435  -1.672  -2.310  0.00  0.00    +0.078 S 
ATOM      2  O   LIG    1       -2.788  -3.057  -2.545  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -2.426  -0.724  -3.404  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   5
ATOM      4  C   LIG    1       -3.219   0.201  -0.427  0.00  0.00    +0.147 A 
ATOM      5  C   LIG    1       -3.512  -1.020  -1.054  0.00  0.00    +0.151 A 
ATOM      6  C   LIG    1       -4.651  -1.764  -0.706  0.00  0.00    +0.045 A 
ATOM      7  C   LIG    1       -5.534  -1.288   0.272  0.00  0.00    +0.057 A 
ATOM      8  C   LIG    1       -5.245  -0.068   0.896  0.00  0.00    +0.016 A 
ATOM      9  C   LIG    1       -4.104   0.669   0.548  0.00  0.00    +0.048 A 
BRANCH   7  10
ATOM     10  C   LIG    1       -6.750  -2.090   0.673  0.00  0.00    +0.417 C 
ATOM     11  F   LIG    1       -7.239  -2.864  -0.334  0.00  0.00    -0.166 F 
ATOM     12  F   LIG    1       -7.789  -1.305   1.075  0.00  0.00    -0.166 F 
ATOM     13  F   LIG    1       -6.495  -2.932   1.710  0.00  0.00    -0.166 F 
ENDBRANCH   7  10
BRANCH   4  14
ATOM     14  O   LIG    1       -2.078   0.844  -0.813  0.00  0.00    -0.490 OA
BRANCH  14  16
ATOM     15  C   LIG    1       -2.317   3.258  -0.829  0.00  0.00    +0.048 C 
ATOM     16  C   LIG    1       -1.679   2.051  -0.164  0.00  0.00    +0.226 C 
ENDBRANCH  14  16
ENDBRANCH   4  14
ENDBRANCH   1   5
BRANCH   1  17
ATOM     17  N   LIG    1       -0.925  -1.640  -1.635  0.00  0.00    -0.179 N 
ATOM     18  H   LIG    1       -0.327  -0.911  -2.016  0.00  0.00    +0.177 HD
ATOM     19  C   LIG    1       -0.621  -2.155  -0.373  0.00  0.00    +0.298 C 
ATOM     20  O   LIG    1       -1.372  -2.882   0.259  0.00  0.00    -0.265 OA
BRANCH  19  21
ATOM     21  C   LIG    1        0.658  -1.687   0.113  0.00  0.00    +0.192 A 
ATOM     22  O   LIG    1        1.375  -0.789  -0.638  0.00  0.00    -0.450 OA
ATOM     23  C   LIG    1        2.513  -0.504   0.054  0.00  0.00    +0.138 A 
ATOM     24  C   LIG    1        2.540  -1.206   1.247  0.00  0.00    +0.021 A 
ATOM     25  C   LIG    1        3.640  -1.023   2.091  0.00  0.00    +0.013 A 
ATOM     26  C   LIG    1        4.662  -0.141   1.684  0.00  0.00    +0.024 A 
ATOM     27  C   LIG    1        4.643   0.562   0.459  0.00  0.00    +0.033 A 
ATOM     28  C   LIG    1        3.516   0.373  -0.366  0.00  0.00    +0.070 A 
ATOM     29  C   LIG    1        1.344  -1.966   1.280  0.00  0.00    +0.063 A 
BRANCH  27  30
ATOM     30  N   LIG    1        5.675   1.443   0.102  0.00  0.00    -0.336 N 
ATOM     31  C   LIG    1        6.959   1.349   0.796  0.00  0.00    +0.129 C 
ATOM     32  C   LIG    1        5.741   1.939  -1.273  0.00  0.00    +0.129 C 
ENDBRANCH  27  30
ENDBRANCH  19  21
ENDBRANCH   1  17
TORSDOF 7