REMARK  Name = BDB045831
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.321  -1.748   0.876  0.00  0.00    +0.190 C 
ATOM      2  N   LIG    1        2.119  -1.643  -0.332  0.00  0.00    -0.322 N 
ATOM      3  H   LIG    1        1.556  -1.760  -1.169  0.00  0.00    +0.148 HD
ATOM      4  C   LIG    1        2.984  -0.546  -0.430  0.00  0.00    +0.041 A 
ATOM      5  C   LIG    1        3.485   0.095   0.707  0.00  0.00    +0.058 A 
ATOM      6  C   LIG    1        4.410   1.141   0.609  0.00  0.00    +0.015 A 
ATOM      7  C   LIG    1        4.865   1.541  -0.645  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1        4.407   0.886  -1.787  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1        3.014  -0.366   2.025  0.00  0.00    +0.247 C 
ATOM     10  O   LIG    1        3.433   0.116   3.071  0.00  0.00    -0.270 OA
ATOM     11  C   LIG    1        3.485  -0.160  -1.679  0.00  0.00    +0.024 A 
ATOM     12  N   LIG    1        2.078  -1.359   2.027  0.00  0.00    -0.289 N 
ATOM     13  H   LIG    1        1.706  -1.583   2.937  0.00  0.00    +0.151 HD
ENDROOT
BRANCH   1  17
ATOM     14  C   LIG    1       -2.521   0.237   0.334  0.00  0.00    -0.045 A 
ATOM     15  C   LIG    1       -2.333  -1.102  -0.032  0.00  0.00    +0.004 A 
ATOM     16  C   LIG    1       -1.095  -1.726   0.154  0.00  0.00    +0.007 A 
ATOM     17  C   LIG    1       -0.010  -1.033   0.718  0.00  0.00    -0.009 A 
ATOM     18  C   LIG    1       -0.202   0.310   1.074  0.00  0.00    +0.007 A 
ATOM     19  C   LIG    1       -1.440   0.934   0.887  0.00  0.00    +0.004 A 
BRANCH  14  21
ATOM     20  C   LIG    1       -4.963   0.276   0.964  0.00  0.00    +0.012 C 
ATOM     21  C   LIG    1       -3.854   0.939   0.143  0.00  0.00    +0.013 C 
ATOM     22  C   LIG    1       -4.242   1.016  -1.336  0.00  0.00    +0.012 C 
ENDBRANCH  14  21
ENDBRANCH   1  17
TORSDOF 2