REMARK  Name = BDB023259
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.087   0.359  -2.397  0.00  0.00    -0.178 N 
ATOM      2  H   LIG    1       -0.438   0.304  -3.173  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.596   0.406  -1.083  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.310   0.709  -0.139  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.798   0.025  -0.968  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.373   0.094   0.277  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.667  -0.303   0.162  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.949  -0.638  -1.151  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        4.244  -1.079  -1.446  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        5.201  -1.161  -0.430  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.893  -0.804   0.892  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.575  -1.427  -2.697  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.591  -0.373   1.204  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.745  -0.427  -1.875  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.871  -0.907   1.906  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        7.298  -0.848   1.749  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.370  -0.637   3.265  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        5.911  -0.187   3.149  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.478   1.151  -2.848  0.00  0.00    +0.093 S 
ATOM     20  O   LIG    1       -2.850   0.565  -4.119  0.00  0.00    -0.148 OA
ATOM     21  O   LIG    1       -2.202   2.563  -2.743  0.00  0.00    -0.148 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -4.639   1.512  -0.984  0.00  0.00    +0.143 A 
ATOM     23  C   LIG    1       -3.791   0.755  -1.773  0.00  0.00    +0.216 A 
ATOM     24  N   LIG    1       -4.194  -0.551  -1.548  0.00  0.00    -0.283 N 
ATOM     25  C   LIG    1       -5.233  -0.501  -0.621  0.00  0.00    +0.140 A 
ATOM     26  C   LIG    1       -5.812  -1.732  -0.201  0.00  0.00    +0.047 A 
ATOM     27  C   LIG    1       -5.359  -2.893  -0.708  0.00  0.00    +0.005 A 
ATOM     28  C   LIG    1       -4.288  -2.921  -1.687  0.00  0.00    +0.018 A 
ATOM     29  C   LIG    1       -3.733  -1.763  -2.082  0.00  0.00    +0.094 A 
ATOM     30  N   LIG    1       -5.521   0.732  -0.282  0.00  0.00    -0.219 NA
BRANCH  22  31
ATOM     31  S   LIG    1       -4.684   3.255  -0.839  0.00  0.00    -0.103 S 
BRANCH  31  33
ATOM     32  C   LIG    1       -4.364   3.101   1.904  0.00  0.00    +0.015 C 
ATOM     33  C   LIG    1       -5.373   3.463   0.828  0.00  0.00    +0.072 C 
ENDBRANCH  31  33
ENDBRANCH  22  31
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 6