REMARK  Name = BDB039873
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -1.861  -0.218  -2.179  0.00  0.00    +0.078 S 
ATOM      2  O   LIG    1       -1.798  -1.593  -2.636  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -2.303   0.826  -3.078  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   6
ATOM      4  C   LIG    1       -4.746   0.756   0.499  0.00  0.00    -0.043 A 
ATOM      5  C   LIG    1       -3.934   0.710  -0.645  0.00  0.00    +0.036 A 
ATOM      6  C   LIG    1       -2.866  -0.195  -0.723  0.00  0.00    +0.150 A 
ATOM      7  C   LIG    1       -2.611  -1.075   0.328  0.00  0.00    +0.147 A 
ATOM      8  C   LIG    1       -3.397  -1.020   1.479  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1       -4.461  -0.117   1.559  0.00  0.00    +0.007 A 
BRANCH   4  11
ATOM     10  C   LIG    1       -5.408   3.186   0.596  0.00  0.00    +0.012 C 
ATOM     11  C   LIG    1       -5.900   1.736   0.616  0.00  0.00    +0.013 C 
ATOM     12  C   LIG    1       -6.952   1.502  -0.471  0.00  0.00    +0.012 C 
ENDBRANCH   4  11
BRANCH   7  13
ATOM     13  O   LIG    1       -1.545  -1.932   0.293  0.00  0.00    -0.481 OA
BRANCH  13  14
ATOM     14  C   LIG    1       -1.963  -3.299   0.092  0.00  0.00    +0.342 C 
BRANCH  14  15
ATOM     15  C   LIG    1       -1.457  -4.202   1.204  0.00  0.00    +0.424 C 
ATOM     16  F   LIG    1       -1.810  -5.488   0.971  0.00  0.00    -0.167 F 
ATOM     17  F   LIG    1       -0.110  -4.164   1.308  0.00  0.00    -0.167 F 
ATOM     18  F   LIG    1       -1.976  -3.855   2.404  0.00  0.00    -0.167 F 
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH   7  13
ENDBRANCH   1   6
BRANCH   1  19
ATOM     19  N   LIG    1       -0.353   0.170  -1.631  0.00  0.00    -0.179 N 
ATOM     20  H   LIG    1        0.323  -0.588  -1.656  0.00  0.00    +0.177 HD
ATOM     21  C   LIG    1       -0.041   1.331  -0.920  0.00  0.00    +0.298 C 
ATOM     22  O   LIG    1       -0.843   2.229  -0.710  0.00  0.00    -0.265 OA
BRANCH  21  23
ATOM     23  C   LIG    1        1.324   1.330  -0.446  0.00  0.00    +0.192 A 
ATOM     24  O   LIG    1        2.124   0.242  -0.697  0.00  0.00    -0.450 OA
ATOM     25  C   LIG    1        3.340   0.500  -0.139  0.00  0.00    +0.138 A 
ATOM     26  C   LIG    1        3.337   1.743   0.471  0.00  0.00    +0.021 A 
ATOM     27  C   LIG    1        4.511   2.168   1.102  0.00  0.00    +0.013 A 
ATOM     28  C   LIG    1        5.633   1.315   1.080  0.00  0.00    +0.024 A 
ATOM     29  C   LIG    1        5.641   0.054   0.444  0.00  0.00    +0.033 A 
ATOM     30  C   LIG    1        4.441  -0.359  -0.170  0.00  0.00    +0.070 A 
ATOM     31  C   LIG    1        2.037   2.272   0.273  0.00  0.00    +0.063 A 
BRANCH  29  32
ATOM     32  N   LIG    1        6.779  -0.767   0.464  0.00  0.00    -0.336 N 
ATOM     33  C   LIG    1        8.085  -0.152   0.703  0.00  0.00    +0.129 C 
ATOM     34  C   LIG    1        6.797  -1.988  -0.341  0.00  0.00    +0.129 C 
ENDBRANCH  29  32
ENDBRANCH  21  23
ENDBRANCH   1  19
TORSDOF 8