REMARK  Name = BDB039783
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.736  -1.301   0.648  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.271  -1.858   1.353  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.044  -0.479  -0.249  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.624   0.256  -1.035  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.395  -0.544  -0.092  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.150   0.389  -0.759  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.457   0.149  -0.471  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.568  -0.935   0.381  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.850  -1.331   0.778  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.956  -0.600   0.298  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.841   0.517  -0.558  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.540   0.882  -0.959  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        2.242  -1.381   0.620  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.976   1.200  -1.022  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        8.210   1.120  -0.240  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        6.806   2.420  -1.809  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.321  -1.774   0.431  0.00  0.00    +0.077 S 
ATOM     18  O   LIG    1       -2.430  -2.181  -0.952  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.534  -2.706   1.521  0.00  0.00    -0.150 OA
BRANCH  17  25
ATOM     20  C   LIG    1       -8.784  -0.393  -0.755  0.00  0.00    +0.045 C 
ATOM     21  C   LIG    1       -7.355  -0.373  -0.316  0.00  0.00    -0.032 A 
ATOM     22  C   LIG    1       -6.785   0.755   0.268  0.00  0.00    +0.015 A 
ATOM     23  C   LIG    1       -5.432   0.759   0.637  0.00  0.00    +0.003 A 
ATOM     24  C   LIG    1       -4.655  -0.395   0.385  0.00  0.00    +0.098 A 
ATOM     25  C   LIG    1       -3.309  -0.348   0.761  0.00  0.00    +0.134 A 
ATOM     26  C   LIG    1       -2.749   0.773   1.396  0.00  0.00    +0.031 A 
ATOM     27  C   LIG    1       -3.532   1.896   1.633  0.00  0.00    +0.003 A 
ATOM     28  N   LIG    1       -5.217  -1.485  -0.179  0.00  0.00    -0.253 NA
ATOM     29  C   LIG    1       -4.867   1.891   1.248  0.00  0.00    +0.010 A 
ATOM     30  C   LIG    1       -6.523  -1.457  -0.525  0.00  0.00    +0.114 A 
ENDBRANCH  17  25
ENDBRANCH   1  17
TORSDOF 4