REMARK  Name = BDB039889
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.814   1.028   0.167  0.00  0.00    +0.033 A 
ATOM      2  C   LIG    1        2.551   1.456  -0.278  0.00  0.00    +0.070 A 
ATOM      3  C   LIG    1        1.530   0.514  -0.406  0.00  0.00    +0.138 A 
ATOM      4  C   LIG    1        1.663  -0.832  -0.117  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1        0.387  -1.407  -0.383  0.00  0.00    +0.063 A 
ATOM      6  C   LIG    1       -0.444  -0.386  -0.819  0.00  0.00    +0.192 A 
ATOM      7  C   LIG    1        2.909  -1.301   0.340  0.00  0.00    +0.067 A 
ATOM      8  O   LIG    1        0.268   0.786  -0.829  0.00  0.00    -0.450 OA
ATOM      9  C   LIG    1        3.949  -0.341   0.479  0.00  0.00    +0.036 A 
ENDROOT
BRANCH   6  10
ATOM     10  C   LIG    1       -1.831  -0.331  -1.239  0.00  0.00    +0.298 C 
ATOM     11  N   LIG    1       -2.508  -1.544  -1.081  0.00  0.00    -0.179 N 
ATOM     12  H   LIG    1       -2.080  -2.357  -0.656  0.00  0.00    +0.177 HD
ATOM     13  O   LIG    1       -2.378   0.673  -1.671  0.00  0.00    -0.265 OA
BRANCH  11  14
ATOM     14  S   LIG    1       -4.072  -1.818  -1.553  0.00  0.00    +0.075 S 
ATOM     15  O   LIG    1       -4.346  -3.185  -1.157  0.00  0.00    -0.150 OA
ATOM     16  O   LIG    1       -4.239  -1.401  -2.926  0.00  0.00    -0.150 OA
BRANCH  14  17
ATOM     17  C   LIG    1       -5.019  -0.759  -0.491  0.00  0.00    +0.109 A 
ATOM     18  C   LIG    1       -5.432   0.494  -0.948  0.00  0.00    +0.029 A 
ATOM     19  C   LIG    1       -6.199   1.311  -0.117  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1       -6.561   0.869   1.156  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1       -6.163  -0.392   1.603  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -5.394  -1.214   0.778  0.00  0.00    +0.029 A 
ENDBRANCH  14  17
ENDBRANCH  11  14
ENDBRANCH   6  10
BRANCH   7  23
ATOM     23  C   LIG    1        3.156  -2.735   0.722  0.00  0.00    +0.418 C 
ATOM     24  F   LIG    1        4.470  -3.091   0.685  0.00  0.00    -0.166 F 
ATOM     25  F   LIG    1        2.511  -3.618  -0.093  0.00  0.00    -0.166 F 
ATOM     26  F   LIG    1        2.725  -3.014   1.983  0.00  0.00    -0.166 F 
ENDBRANCH   7  23
BRANCH   1  28
ATOM     27  C   LIG    1        6.247   1.400   0.247  0.00  0.00    +0.129 C 
ATOM     28  N   LIG    1        4.881   1.921   0.340  0.00  0.00    -0.336 N 
ATOM     29  C   LIG    1        4.718   3.319  -0.057  0.00  0.00    +0.129 C 
ENDBRANCH   1  28
TORSDOF 5