REMARK  Name = BDB054702
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.456  -3.304   0.594  0.00  0.00    +0.090 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1       -1.232  -2.003   0.555  0.00  0.00    +0.026 A 
ATOM      3  C   LIG    1       -2.208  -1.552   1.433  0.00  0.00    +0.050 A 
ATOM      4  C   LIG    1       -2.767  -2.282   2.602  0.00  0.00    +0.066 C 
ATOM      5  N   LIG    1       -2.657  -0.263   1.198  0.00  0.00    -0.244 NA
ATOM      6  C   LIG    1       -2.040   0.272   0.163  0.00  0.00    +0.109 A 
ATOM      7  S   LIG    1       -0.976  -0.804  -0.650  0.00  0.00    -0.071 S 
BRANCH   6   8
ATOM      8  C   LIG    1       -2.192   1.682  -0.250  0.00  0.00    +0.007 A 
ATOM      9  C   LIG    1       -2.840   2.575   0.622  0.00  0.00    +0.011 A 
ATOM     10  C   LIG    1       -2.959   3.936   0.317  0.00  0.00    +0.013 A 
ATOM     11  C   LIG    1       -2.439   4.440  -0.880  0.00  0.00    +0.055 A 
ATOM     12  C   LIG    1       -1.810   3.555  -1.767  0.00  0.00    +0.013 A 
ATOM     13  C   LIG    1       -1.691   2.194  -1.457  0.00  0.00    +0.011 A 
BRANCH  11  14
ATOM     14  C   LIG    1       -2.494   5.916  -1.188  0.00  0.00    +0.417 C 
ATOM     15  F   LIG    1       -1.318   6.539  -0.874  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1       -3.465   6.581  -0.500  0.00  0.00    -0.166 F 
ATOM     17  F   LIG    1       -2.720   6.179  -2.506  0.00  0.00    -0.166 F 
ENDBRANCH  11  14
ENDBRANCH   6   8
ENDBRANCH   1   2
BRANCH   1  18
ATOM     18  C   LIG    1       -0.037  -3.845  -0.789  0.00  0.00    +0.019 C 
BRANCH  18  20
ATOM     19  C   LIG    1       -0.289  -6.337  -0.261  0.00  0.00    +0.004 C 
ATOM     20  C   LIG    1        0.610  -5.237  -0.805  0.00  0.00    -0.002 C 
ENDBRANCH  18  20
ENDBRANCH   1  18
BRANCH   1  21
ATOM     21  S   LIG    1        0.941  -3.225   1.814  0.00  0.00    -0.117 S 
BRANCH  21  22
ATOM     22  C   LIG    1        1.747  -1.699   1.366  0.00  0.00    +0.009 A 
ATOM     23  C   LIG    1        2.622  -1.637   0.276  0.00  0.00    +0.021 A 
ATOM     24  C   LIG    1        3.212  -0.421  -0.104  0.00  0.00    -0.008 A 
ATOM     25  C   LIG    1        4.119  -0.364  -1.298  0.00  0.00    +0.047 C 
ATOM     26  C   LIG    1        2.895   0.733   0.623  0.00  0.00    +0.124 A 
ATOM     27  C   LIG    1        2.070   0.672   1.745  0.00  0.00    +0.047 A 
ATOM     28  C   LIG    1        1.498  -0.544   2.116  0.00  0.00    +0.018 A 
BRANCH  26  29
ATOM     29  O   LIG    1        3.440   1.939   0.273  0.00  0.00    -0.481 OA
BRANCH  29  30
ATOM     30  C   LIG    1        2.568   2.671  -0.590  0.00  0.00    +0.349 C 
BRANCH  30  31
ATOM     31  C   LIG    1        1.887   3.841   0.104  0.00  0.00    +0.343 C 
ATOM     32  O   LIG    1        1.896   4.119   1.293  0.00  0.00    -0.247 OA
BRANCH  31  33
ATOM     33  O   LIG    1        1.207   4.620  -0.770  0.00  0.00    -0.478 OA
ATOM     34  H   LIG    1        0.829   5.334  -0.210  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  26  29
ENDBRANCH  21  22
ENDBRANCH   1  21
TORSDOF 11