REMARK  Name = BDB048639
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.225   2.959  -0.614  0.00  0.00    +0.066 C 
ATOM      2  C   LIG    1        1.263   1.896  -0.564  0.00  0.00    +0.052 A 
ATOM      3  C   LIG    1        1.079   0.546  -0.805  0.00  0.00    +0.050 A 
ATOM      4  S   LIG    1        2.565  -0.280  -0.607  0.00  0.00    -0.069 S 
ATOM      5  C   LIG    1        3.356   1.202  -0.218  0.00  0.00    +0.109 A 
ATOM      6  N   LIG    1        2.561   2.256  -0.243  0.00  0.00    -0.244 NA
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1        4.798   1.270   0.100  0.00  0.00    +0.007 A 
ATOM      8  C   LIG    1        5.381   2.530   0.324  0.00  0.00    +0.011 A 
ATOM      9  C   LIG    1        6.740   2.662   0.629  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        7.559   1.531   0.728  0.00  0.00    +0.055 A 
ATOM     11  C   LIG    1        6.991   0.271   0.501  0.00  0.00    +0.013 A 
ATOM     12  C   LIG    1        5.630   0.142   0.195  0.00  0.00    +0.011 A 
BRANCH  10  13
ATOM     13  C   LIG    1        9.031   1.669   1.034  0.00  0.00    +0.417 C 
ATOM     14  F   LIG    1        9.785   1.782  -0.094  0.00  0.00    -0.166 F 
ATOM     15  F   LIG    1        9.536   0.602   1.715  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1        9.322   2.763   1.791  0.00  0.00    -0.166 F 
ENDBRANCH  10  13
ENDBRANCH   5   7
BRANCH   3  17
ATOM     17  C   LIG    1       -0.165  -0.186  -1.188  0.00  0.00    +0.273 C 
BRANCH  17  18
ATOM     18  O   LIG    1       -1.010  -0.169  -0.038  0.00  0.00    -0.487 OA
BRANCH  18  19
ATOM     19  C   LIG    1       -2.227  -0.784  -0.144  0.00  0.00    +0.122 A 
ATOM     20  C   LIG    1       -2.737  -1.395  -1.290  0.00  0.00    +0.061 A 
ATOM     21  C   LIG    1       -4.018  -1.990  -1.237  0.00  0.00    +0.023 A 
ATOM     22  C   LIG    1       -4.792  -1.988  -0.073  0.00  0.00    -0.007 A 
ATOM     23  C   LIG    1       -6.066  -2.650  -0.276  0.00  0.00    -0.022 A 
ATOM     24  C   LIG    1       -6.188  -3.126  -1.567  0.00  0.00    +0.050 A 
ATOM     25  C   LIG    1       -4.247  -1.359   1.073  0.00  0.00    +0.013 A 
ATOM     26  S   LIG    1       -4.828  -2.786  -2.530  0.00  0.00    -0.096 S 
ATOM     27  C   LIG    1       -2.980  -0.768   1.023  0.00  0.00    +0.046 A 
BRANCH  23  28
ATOM     28  C   LIG    1       -7.133  -2.812   0.773  0.00  0.00    +0.156 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -8.269  -1.815   0.668  0.00  0.00    +0.309 C 
ATOM     30  O   LIG    1       -9.413  -2.081   1.013  0.00  0.00    -0.251 OA
BRANCH  29  31
ATOM     31  O   LIG    1       -7.936  -0.579   0.235  0.00  0.00    -0.480 OA
ATOM     32  H   LIG    1       -6.998  -0.468  -0.015  0.00  0.00    +0.295 HD
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  23  28
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   3  17
TORSDOF 8