REMARK  Name = BDB044784
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.334   0.343  -2.336  0.00  0.00    +0.125 C 
ENDROOT
BRANCH   1   4
ATOM      2  C   LIG    1        2.492   3.333  -1.935  0.00  0.00    +0.066 C 
ATOM      3  C   LIG    1        3.050   2.065  -1.397  0.00  0.00    +0.050 A 
ATOM      4  C   LIG    1        2.541   0.790  -1.575  0.00  0.00    +0.026 A 
ATOM      5  S   LIG    1        3.535  -0.342  -0.757  0.00  0.00    -0.071 S 
ATOM      6  C   LIG    1        4.565   0.928  -0.217  0.00  0.00    +0.109 A 
ATOM      7  N   LIG    1        4.202   2.128  -0.632  0.00  0.00    -0.244 NA
BRANCH   6   8
ATOM      8  C   LIG    1        5.755   0.678   0.627  0.00  0.00    +0.008 A 
ATOM      9  C   LIG    1        6.108  -0.590   1.121  0.00  0.00    +0.023 A 
ATOM     10  C   LIG    1        7.249  -0.776   1.926  0.00  0.00    +0.055 A 
ATOM     11  C   LIG    1        8.057   0.328   2.228  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1        7.724   1.592   1.751  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1        6.585   1.762   0.961  0.00  0.00    +0.010 A 
BRANCH  10  14
ATOM     14  C   LIG    1        7.614  -2.154   2.422  0.00  0.00    +0.417 C 
ATOM     15  F   LIG    1        8.350  -2.851   1.514  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1        8.351  -2.136   3.567  0.00  0.00    -0.166 F 
ATOM     17  F   LIG    1        6.526  -2.927   2.694  0.00  0.00    -0.166 F 
ENDBRANCH  10  14
ENDBRANCH   6   8
ENDBRANCH   1   4
BRANCH   1  18
ATOM     18  N   LIG    1        0.176   0.276  -1.450  0.00  0.00    -0.307 NA
ATOM     19  H   LIG    1        0.012   1.188  -1.028  0.00  0.00    +0.123 HD
BRANCH  18  20
ATOM     20  C   LIG    1       -1.021  -0.141  -2.174  0.00  0.00    +0.116 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.224  -0.157  -1.260  0.00  0.00    -0.033 A 
ATOM     22  C   LIG    1       -2.289  -1.069  -0.194  0.00  0.00    +0.008 A 
ATOM     23  C   LIG    1       -3.395  -1.088   0.658  0.00  0.00    +0.046 A 
ATOM     24  C   LIG    1       -4.456  -0.216   0.433  0.00  0.00    +0.122 A 
ATOM     25  C   LIG    1       -4.386   0.726  -0.591  0.00  0.00    +0.046 A 
ATOM     26  C   LIG    1       -3.280   0.747  -1.444  0.00  0.00    +0.008 A 
BRANCH  24  27
ATOM     27  O   LIG    1       -5.508  -0.187   1.303  0.00  0.00    -0.475 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -6.630  -1.052   0.982  0.00  0.00    +0.200 C 
ATOM     29  C   LIG    1       -6.268  -2.539   1.048  0.00  0.00    +0.067 C 
ATOM     30  C   LIG    1       -7.302  -0.684  -0.345  0.00  0.00    +0.067 C 
BRANCH  28  31
ATOM     31  C   LIG    1       -7.658  -0.785   2.101  0.00  0.00    +0.348 C 
ATOM     32  O   LIG    1       -8.758  -1.314   2.177  0.00  0.00    -0.247 OA
BRANCH  31  33
ATOM     33  O   LIG    1       -7.228   0.111   3.026  0.00  0.00    -0.478 OA
ATOM     34  H   LIG    1       -6.324   0.416   2.785  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  28  31
ENDBRANCH  27  28
ENDBRANCH  24  27
ENDBRANCH  20  21
ENDBRANCH  18  20
ENDBRANCH   1  18
TORSDOF 10