REMARK  Name = BDB052278
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.092  -2.770   1.755  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1       -1.772  -2.056   1.609  0.00  0.00    -0.027 A 
ATOM      3  C   LIG    1       -1.276  -1.577   0.381  0.00  0.00    +0.037 A 
ATOM      4  C   LIG    1        0.047  -1.110   0.281  0.00  0.00    +0.036 A 
ATOM      5  C   LIG    1        0.838  -1.015   1.440  0.00  0.00    +0.037 A 
ATOM      6  C   LIG    1        0.302  -1.419   2.655  0.00  0.00    +0.067 A 
ATOM      7  N   LIG    1        1.293  -1.205   3.578  0.00  0.00    -0.276 N 
ATOM      8  H   LIG    1        1.261  -1.388   4.574  0.00  0.00    +0.189 HD
ATOM      9  N   LIG    1        2.426  -0.696   3.061  0.00  0.00    -0.164 NA
ATOM     10  C   LIG    1        2.144  -0.580   1.761  0.00  0.00    +0.143 A 
ATOM     11  C   LIG    1       -0.987  -1.944   2.777  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   3  12
ATOM     12  N   LIG    1       -2.001  -1.605  -0.822  0.00  0.00    -0.285 N 
ATOM     13  H   LIG    1       -1.480  -1.770  -1.676  0.00  0.00    +0.155 HD
ATOM     14  C   LIG    1       -3.264  -1.153  -1.099  0.00  0.00    +0.222 C 
ATOM     15  O   LIG    1       -3.720  -1.378  -2.225  0.00  0.00    -0.275 OA
BRANCH  14  16
ATOM     16  C   LIG    1       -4.042  -0.346  -0.068  0.00  0.00    +0.138 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -4.488   0.956  -0.670  0.00  0.00    -0.001 A 
ATOM     18  S   LIG    1       -3.510   2.356  -0.513  0.00  0.00    -0.101 S 
ATOM     19  C   LIG    1       -4.628   3.312  -1.382  0.00  0.00    +0.045 A 
ATOM     20  C   LIG    1       -5.725   2.586  -1.787  0.00  0.00    +0.008 A 
ATOM     21  C   LIG    1       -5.645   1.224  -1.375  0.00  0.00    +0.011 A 
ENDBRANCH  16  17
ENDBRANCH  14  16
ENDBRANCH   3  12
BRANCH  10  22
ATOM     22  C   LIG    1        3.142  -0.055   0.891  0.00  0.00    -0.039 C 
ATOM     23  C   LIG    1        3.977   0.385   0.149  0.00  0.00    -0.059 C 
BRANCH  23  24
ATOM     24  C   LIG    1        4.971   0.906  -0.737  0.00  0.00    +0.025 A 
ATOM     25  C   LIG    1        4.631   1.883  -1.675  0.00  0.00    +0.017 A 
ATOM     26  C   LIG    1        5.603   2.389  -2.542  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1        6.914   1.917  -2.471  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1        7.255   0.942  -1.534  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1        6.285   0.436  -0.667  0.00  0.00    +0.017 A 
ENDBRANCH  23  24
ENDBRANCH  10  22
TORSDOF 5