REMARK  Name = BDB041463
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.507   2.590   0.534  0.00  0.00    -0.181 N 
ATOM      2  H   LIG    1        1.326   2.429   1.116  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.391   2.074  -0.760  0.00  0.00    +0.266 C 
ATOM      4  O   LIG    1       -0.616   2.192  -1.442  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.568   1.332  -1.284  0.00  0.00    +0.074 A 
ATOM      6  C   LIG    1        2.687   1.040  -0.510  0.00  0.00    +0.136 A 
ATOM      7  F   LIG    1        2.755   1.412   0.777  0.00  0.00    -0.205 F 
ATOM      8  C   LIG    1        3.767   0.340  -1.046  0.00  0.00    +0.045 A 
ATOM      9  C   LIG    1        3.760  -0.090  -2.387  0.00  0.00    -0.009 A 
ATOM     10  C   LIG    1        2.627   0.197  -3.165  0.00  0.00    +0.024 A 
ATOM     11 BR   LIG    1        2.478  -0.339  -4.979  0.00  0.00    -0.050 Br
ATOM     12  C   LIG    1        1.545   0.902  -2.620  0.00  0.00    +0.031 A 
BRANCH   9  13
ATOM     13  C   LIG    1        4.954  -0.868  -2.892  0.00  0.00    +0.179 C 
BRANCH  13  14
ATOM     14  N   LIG    1        4.814  -2.294  -2.627  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1        4.997  -2.769  -1.375  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1        4.808  -4.086  -1.507  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1        4.525  -4.457  -2.833  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1        4.551  -3.277  -3.539  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   9  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -0.679   3.461   1.323  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -0.976   4.613   0.502  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -0.186   3.616   2.678  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -3.305   2.633   0.954  0.00  0.00    +0.147 A 
ATOM     23  C   LIG    1       -2.028   2.314   1.401  0.00  0.00    +0.150 A 
ATOM     24  C   LIG    1       -1.755   1.032   1.920  0.00  0.00    +0.036 A 
ATOM     25  C   LIG    1       -2.744   0.032   1.982  0.00  0.00    -0.040 A 
ATOM     26  C   LIG    1       -4.025   0.377   1.531  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1       -4.305   1.660   1.039  0.00  0.00    +0.048 A 
BRANCH  25  28
ATOM     28  C   LIG    1       -2.396  -1.365   2.522  0.00  0.00    -0.013 C 
ATOM     29  C   LIG    1       -3.590  -2.347   2.529  0.00  0.00    +0.015 C 
ATOM     30  C   LIG    1       -1.292  -1.994   1.642  0.00  0.00    +0.015 C 
ATOM     31  C   LIG    1       -1.881  -1.257   3.975  0.00  0.00    +0.015 C 
ENDBRANCH  25  28
BRANCH  22  33
ATOM     32  C   LIG    1       -4.295   3.944  -0.711  0.00  0.00    +0.277 C 
ATOM     33  O   LIG    1       -3.589   3.897   0.530  0.00  0.00    -0.493 OA
ENDBRANCH  22  33
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 7