REMARK  Name = BDB045746
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        0.190  -2.005   2.212  0.00  0.00    +0.058 S 
ATOM      2  O   LIG    1        0.210  -2.445   3.589  0.00  0.00    -0.153 OA
ATOM      3  O   LIG    1        0.015  -2.928   1.114  0.00  0.00    -0.153 OA
ENDROOT
BRANCH   1  15
ATOM      4  O   LIG    1        6.845   1.897  -0.015  0.00  0.00    -0.267 OA
ATOM      5  C   LIG    1        5.829   1.217   0.081  0.00  0.00    +0.257 A 
ATOM      6  C   LIG    1        5.272   0.477  -1.080  0.00  0.00    +0.047 A 
ATOM      7  C   LIG    1        4.100  -0.292  -0.929  0.00  0.00    -0.004 A 
ATOM      8  C   LIG    1        3.631  -0.971  -2.070  0.00  0.00    +0.009 A 
ATOM      9  C   LIG    1        4.298  -0.885  -3.298  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1        5.452  -0.118  -3.420  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1        3.433  -0.347   0.391  0.00  0.00    +0.008 A 
ATOM     12  C   LIG    1        3.996   0.366   1.469  0.00  0.00    +0.050 A 
ATOM     13  C   LIG    1        3.423   0.353   2.746  0.00  0.00    +0.028 A 
ATOM     14  C   LIG    1        2.258  -0.372   2.976  0.00  0.00    +0.030 A 
ATOM     15  C   LIG    1        1.674  -1.071   1.921  0.00  0.00    +0.106 A 
ATOM     16  C   LIG    1        2.257  -1.074   0.645  0.00  0.00    +0.039 A 
ATOM     17  C   LIG    1        5.941   0.564  -2.311  0.00  0.00    +0.014 A 
ATOM     18  N   LIG    1        5.162   1.114   1.276  0.00  0.00    -0.322 N 
ATOM     19  H   LIG    1        5.575   1.627   2.044  0.00  0.00    +0.169 HD
ENDBRANCH   1  15
BRANCH   1  20
ATOM     20  N   LIG    1       -0.995  -0.834   2.102  0.00  0.00    -0.189 NA
ATOM     21  H   LIG    1       -1.337  -0.462   2.985  0.00  0.00    +0.148 HD
BRANCH  20  22
ATOM     22  C   LIG    1       -1.201  -0.095   0.849  0.00  0.00    +0.118 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -2.648   0.453   0.743  0.00  0.00    +0.064 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.779  -0.577   0.729  0.00  0.00    -0.039 A 
ATOM     25  C   LIG    1       -3.579  -1.938   0.451  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -4.653  -2.832   0.449  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1       -5.943  -2.382   0.717  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1       -6.163  -1.035   0.987  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1       -5.091  -0.141   0.993  0.00  0.00    +0.004 A 
ENDBRANCH  23  24
BRANCH  23  30
ATOM     30  C   LIG    1       -2.724   1.411  -0.446  0.00  0.00    -0.039 A 
ATOM     31  C   LIG    1       -2.752   2.798  -0.229  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1       -2.796   3.684  -1.307  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -2.812   3.197  -2.612  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -2.783   1.824  -2.842  0.00  0.00    +0.000 A 
ATOM     35  C   LIG    1       -2.738   0.935  -1.767  0.00  0.00    +0.004 A 
ENDBRANCH  23  30
ENDBRANCH  22  23
ENDBRANCH  20  22
ENDBRANCH   1  20
TORSDOF 6