REMARK  Name = BDB039797
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.371   0.758  -1.642  0.00  0.00    -0.177 N 
ATOM      2  H   LIG    1       -0.955   0.202  -2.376  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.667   1.044  -0.463  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.219   1.459   0.546  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.757   0.790  -0.572  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.513   0.903   0.568  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.802   0.622   0.240  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.901   0.326  -1.107  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.164   0.016  -1.623  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.266   0.014  -0.743  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.162   0.301   0.636  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.882   0.628   1.126  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.585   0.439  -1.628  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.295   0.302   1.465  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.132   0.534   2.899  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.427  -0.547   1.090  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -3.040   0.699  -1.689  0.00  0.00    +0.096 S 
ATOM     18  O   LIG    1       -3.534   2.026  -1.395  0.00  0.00    -0.148 OA
ATOM     19  O   LIG    1       -3.355   0.056  -2.952  0.00  0.00    -0.148 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.716  -0.391   0.230  0.00  0.00    +0.166 A 
ATOM     21  C   LIG    1       -3.483  -0.448  -0.400  0.00  0.00    +0.239 A 
ATOM     22  N   LIG    1       -2.504  -1.367  -0.126  0.00  0.00    -0.232 NA
ATOM     23  C   LIG    1       -2.779  -2.235   0.871  0.00  0.00    +0.113 A 
ATOM     24  C   LIG    1       -3.969  -2.238   1.585  0.00  0.00    +0.023 A 
ATOM     25  C   LIG    1       -4.948  -1.300   1.259  0.00  0.00    +0.051 A 
BRANCH  20  26
ATOM     26  O   LIG    1       -5.673   0.530  -0.069  0.00  0.00    -0.489 OA
BRANCH  26  28
ATOM     27  C   LIG    1       -7.524   1.136  -1.448  0.00  0.00    +0.048 C 
ATOM     28  C   LIG    1       -6.620   0.000  -1.004  0.00  0.00    +0.226 C 
ENDBRANCH  26  28
ENDBRANCH  20  26
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6