REMARK  Name = BDB046598
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.316   0.081   0.387  0.00  0.00    +0.095 C 
ATOM      2  C   LIG    1       -1.091   1.156  -0.416  0.00  0.00    +0.114 C 
ATOM      3  N   LIG    1       -2.107   0.590  -1.320  0.00  0.00    -0.336 N 
ATOM      4  H   LIG    1       -2.655   1.310  -1.786  0.00  0.00    +0.147 HD
ATOM      5  C   LIG    1       -2.907  -0.440  -0.812  0.00  0.00    +0.037 A 
ATOM      6  C   LIG    1       -2.508  -1.246   0.256  0.00  0.00    +0.032 A 
ATOM      7  C   LIG    1       -3.307  -2.286   0.716  0.00  0.00    +0.051 A 
ATOM      8  C   LIG    1       -4.511  -2.583   0.076  0.00  0.00    +0.014 A 
ATOM      9  C   LIG    1       -4.901  -1.829  -1.029  0.00  0.00    +0.003 A 
ATOM     10  C   LIG    1       -2.864  -3.049   1.892  0.00  0.00    +0.273 A 
ATOM     11  O   LIG    1       -3.529  -3.977   2.338  0.00  0.00    -0.266 OA
ATOM     12  N   LIG    1       -1.678  -2.646   2.462  0.00  0.00    -0.242 N 
ATOM     13  H   LIG    1       -1.347  -3.170   3.266  0.00  0.00    +0.192 HD
ATOM     14  N   LIG    1       -0.858  -1.660   2.000  0.00  0.00    -0.175 NA
ATOM     15  C   LIG    1       -4.098  -0.772  -1.473  0.00  0.00    +0.023 A 
ATOM     16  C   LIG    1       -1.235  -0.999   0.943  0.00  0.00    +0.081 A 
ENDROOT
BRANCH   1  19
ATOM     17  C   LIG    1        3.187  -1.298  -0.381  0.00  0.00    -0.033 A 
ATOM     18  C   LIG    1        2.088  -0.712   0.269  0.00  0.00    +0.009 A 
ATOM     19  C   LIG    1        0.848  -0.556  -0.377  0.00  0.00    -0.036 A 
ATOM     20  C   LIG    1        0.719  -1.029  -1.690  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1        1.801  -1.617  -2.345  0.00  0.00    +0.001 A 
ATOM     22  C   LIG    1        3.027  -1.749  -1.697  0.00  0.00    +0.005 A 
BRANCH  17  23
ATOM     23  C   LIG    1        4.513  -1.456   0.335  0.00  0.00    +0.119 C 
BRANCH  23  25
ATOM     24  C   LIG    1        4.997   0.890   0.834  0.00  0.00    +0.104 C 
ATOM     25  N   LIG    1        5.470  -0.345   0.221  0.00  0.00    -0.304 NA
ATOM     26  C   LIG    1        5.928  -0.116  -1.145  0.00  0.00    +0.104 C 
ENDBRANCH  23  25
ENDBRANCH  17  23
ENDBRANCH   1  19
BRANCH   2  27
ATOM     27  C   LIG    1       -1.728   2.285   0.397  0.00  0.00    -0.026 A 
ATOM     28  C   LIG    1       -2.246   2.111   1.690  0.00  0.00    +0.005 A 
ATOM     29  C   LIG    1       -2.836   3.177   2.374  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -2.925   4.432   1.778  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -2.425   4.625   0.494  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -1.835   3.561  -0.191  0.00  0.00    +0.005 A 
ENDBRANCH   2  27
TORSDOF 4