REMARK  Name = BDB023189
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.446   0.021  -2.248  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.103   0.057  -1.289  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.482  -0.311  -3.242  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        0.184  -0.547  -4.403  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.833  -0.352  -2.726  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.050  -0.126  -1.388  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.389  -0.241  -1.171  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        4.045  -0.536  -2.356  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        5.436  -0.684  -2.306  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        6.111  -0.538  -1.090  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.421  -0.252   0.098  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        6.133  -0.963  -3.417  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        4.025  -0.088   0.061  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        3.039  -0.607  -3.353  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.123  -0.098   1.314  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        5.609  -0.275   2.643  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.068  -0.301   3.111  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        7.400  -0.658   1.659  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.060  -0.326  -2.407  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -2.629   0.614  -3.350  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.218  -1.757  -2.553  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -2.065  -0.318   0.357  0.00  0.00    +0.147 A 
ATOM     23  C   LIG    1       -2.721   0.079  -0.806  0.00  0.00    +0.150 A 
ATOM     24  C   LIG    1       -3.926   0.797  -0.734  0.00  0.00    +0.036 A 
ATOM     25  C   LIG    1       -4.493   1.139   0.507  0.00  0.00    -0.040 A 
ATOM     26  C   LIG    1       -3.798   0.740   1.667  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1       -2.596   0.029   1.595  0.00  0.00    +0.048 A 
BRANCH  25  28
ATOM     28  C   LIG    1       -5.813   1.923   0.628  0.00  0.00    -0.013 C 
ATOM     29  C   LIG    1       -5.560   3.251   1.375  0.00  0.00    +0.015 C 
ATOM     30  C   LIG    1       -6.843   1.085   1.416  0.00  0.00    +0.015 C 
ATOM     31  C   LIG    1       -6.458   2.278  -0.731  0.00  0.00    +0.015 C 
ENDBRANCH  25  28
BRANCH  22  32
ATOM     32  O   LIG    1       -0.855  -0.955   0.295  0.00  0.00    -0.490 OA
BRANCH  32  34
ATOM     33  C   LIG    1        0.293  -3.044   0.261  0.00  0.00    +0.048 C 
ATOM     34  C   LIG    1       -0.973  -2.329   0.696  0.00  0.00    +0.226 C 
ENDBRANCH  32  34
ENDBRANCH  22  32
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 7