REMARK  Name = BDB023387
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.919   0.337   2.816  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.329  -0.009   1.946  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.305   1.019   2.785  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        0.688   1.739   3.693  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.060   0.766   1.569  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.192   1.510   1.352  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.726   1.115   0.166  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        1.953   0.119  -0.406  0.00  0.00    +0.063 A 
ATOM      9  C   LIG    1        2.335  -0.405  -1.655  0.00  0.00    +0.138 A 
ATOM     10  C   LIG    1        3.518   0.089  -2.237  0.00  0.00    +0.050 A 
ATOM     11  C   LIG    1        4.293   1.108  -1.645  0.00  0.00    -0.037 A 
ATOM     12  C   LIG    1        3.884   1.632  -0.407  0.00  0.00    +0.051 A 
ATOM     13  C   LIG    1        0.892  -0.113   0.512  0.00  0.00    +0.067 A 
BRANCH  11  14
ATOM     14  C   LIG    1        5.561   1.604  -2.304  0.00  0.00    +0.019 C 
ATOM     15  C   LIG    1        5.537   2.105  -3.730  0.00  0.00    +0.009 C 
ATOM     16  C   LIG    1        5.721   3.075  -2.605  0.00  0.00    +0.009 C 
ENDBRANCH  11  14
BRANCH   9  17
ATOM     17  O   LIG    1        1.538  -1.375  -2.198  0.00  0.00    -0.434 OA
BRANCH  17  18
ATOM     18  C   LIG    1        1.584  -1.491  -3.610  0.00  0.00    +0.541 C 
ATOM     19  F   LIG    1        2.659  -2.244  -3.949  0.00  0.00    -0.166 F 
ATOM     20  F   LIG    1        0.482  -2.184  -3.993  0.00  0.00    -0.166 F 
ENDBRANCH  17  18
ENDBRANCH   9  17
ENDBRANCH   3   5
BRANCH   1  21
ATOM     21  S   LIG    1       -2.068   0.637   3.975  0.00  0.00    +0.077 S 
ATOM     22  O   LIG    1       -2.618   1.956   3.759  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -1.533   0.228   5.258  0.00  0.00    -0.150 OA
BRANCH  21  33
ATOM     24  C   LIG    1       -2.476  -0.180  -1.167  0.00  0.00    +0.065 C 
ATOM     25  C   LIG    1       -3.280  -0.752  -0.036  0.00  0.00    +0.039 A 
ATOM     26  N   LIG    1       -2.929  -0.393   1.226  0.00  0.00    -0.250 NA
ATOM     27  C   LIG    1       -3.649  -0.863   2.281  0.00  0.00    +0.098 A 
ATOM     28  C   LIG    1       -4.716  -1.766   2.078  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1       -5.454  -2.277   3.161  0.00  0.00    +0.010 A 
ATOM     30  C   LIG    1       -5.148  -1.907   4.465  0.00  0.00    +0.003 A 
ATOM     31  C   LIG    1       -4.104  -1.022   4.691  0.00  0.00    +0.031 A 
ATOM     32  C   LIG    1       -5.034  -2.145   0.769  0.00  0.00    +0.012 A 
ATOM     33  C   LIG    1       -3.378  -0.506   3.604  0.00  0.00    +0.134 A 
ATOM     34  C   LIG    1       -4.315  -1.631  -0.301  0.00  0.00    +0.023 A 
ENDBRANCH  21  33
ENDBRANCH   1  21
TORSDOF 6