REMARK  Name = BDB039876
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -1.198   0.728   2.782  0.00  0.00    +0.078 S 
ATOM      2  O   LIG    1       -1.041   2.154   2.982  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -1.625  -0.122   3.873  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   4
ATOM      4  C   LIG    1       -2.303   0.505   1.408  0.00  0.00    +0.150 A 
ATOM      5  C   LIG    1       -1.972   0.989   0.137  0.00  0.00    +0.147 A 
ATOM      6  C   LIG    1       -2.895   0.798  -0.891  0.00  0.00    +0.048 A 
ATOM      7  C   LIG    1       -4.104   0.121  -0.663  0.00  0.00    +0.008 A 
ATOM      8  C   LIG    1       -4.438  -0.387   0.600  0.00  0.00    -0.040 A 
ATOM      9  C   LIG    1       -3.510  -0.177   1.635  0.00  0.00    +0.036 A 
BRANCH   8  10
ATOM     10  C   LIG    1       -5.750  -1.141   0.878  0.00  0.00    -0.013 C 
ATOM     11  C   LIG    1       -5.433  -2.564   1.388  0.00  0.00    +0.015 C 
ATOM     12  C   LIG    1       -6.657  -1.293  -0.363  0.00  0.00    +0.015 C 
ATOM     13  C   LIG    1       -6.565  -0.387   1.951  0.00  0.00    +0.015 C 
ENDBRANCH   8  10
BRANCH   5  14
ATOM     14  O   LIG    1       -0.771   1.624  -0.006  0.00  0.00    -0.481 OA
BRANCH  14  15
ATOM     15  C   LIG    1       -0.257   1.885  -1.319  0.00  0.00    +0.342 C 
BRANCH  15  16
ATOM     16  C   LIG    1       -0.579   3.285  -1.825  0.00  0.00    +0.424 C 
ATOM     17  F   LIG    1        0.009   3.489  -3.029  0.00  0.00    -0.167 F 
ATOM     18  F   LIG    1       -1.905   3.474  -1.994  0.00  0.00    -0.167 F 
ATOM     19  F   LIG    1       -0.120   4.239  -0.988  0.00  0.00    -0.167 F 
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH   5  14
ENDBRANCH   1   4
BRANCH   1  21
ATOM     20  C   LIG    1        0.445  -1.077   1.632  0.00  0.00    +0.298 C 
ATOM     21  N   LIG    1        0.261   0.167   2.240  0.00  0.00    -0.179 N 
ATOM     22  H   LIG    1        0.929   0.907   2.045  0.00  0.00    +0.177 HD
ATOM     23  O   LIG    1       -0.374  -1.983   1.680  0.00  0.00    -0.265 OA
BRANCH  20  29
ATOM     24  C   LIG    1        5.632   0.047  -1.122  0.00  0.00    +0.033 A 
ATOM     25  C   LIG    1        4.578   0.531  -0.321  0.00  0.00    +0.070 A 
ATOM     26  C   LIG    1        3.543  -0.340   0.026  0.00  0.00    +0.138 A 
ATOM     27  C   LIG    1        3.471  -1.664  -0.371  0.00  0.00    +0.021 A 
ATOM     28  C   LIG    1        2.273  -2.176   0.190  0.00  0.00    +0.063 A 
ATOM     29  C   LIG    1        1.686  -1.141   0.894  0.00  0.00    +0.192 A 
ATOM     30  C   LIG    1        4.498  -2.165  -1.178  0.00  0.00    +0.013 A 
ATOM     31  O   LIG    1        2.465  -0.015   0.791  0.00  0.00    -0.450 OA
ATOM     32  C   LIG    1        5.550  -1.300  -1.540  0.00  0.00    +0.024 A 
BRANCH  24  34
ATOM     33  C   LIG    1        7.917   0.265  -2.034  0.00  0.00    +0.129 C 
ATOM     34  N   LIG    1        6.690   0.877  -1.524  0.00  0.00    -0.336 N 
ATOM     35  C   LIG    1        6.862   2.177  -0.874  0.00  0.00    +0.129 C 
ENDBRANCH  24  34
ENDBRANCH  20  29
ENDBRANCH   1  21
TORSDOF 8