REMARK  Name = BDB041047
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.076  -1.421   0.051  0.00  0.00    +0.171 C 
ATOM      2  C   LIG    1       -1.342  -0.562  -0.215  0.00  0.00    +0.083 C 
ATOM      3  C   LIG    1       -2.579  -1.368   0.049  0.00  0.00    +0.025 A 
ATOM      4  C   LIG    1       -3.953  -1.063   0.252  0.00  0.00    +0.066 A 
ATOM      5  N   LIG    1       -4.692  -2.178   0.368  0.00  0.00    -0.175 NA
ATOM      6  N   LIG    1       -3.812  -3.186   0.218  0.00  0.00    -0.253 N 
ATOM      7  C   LIG    1       -4.286  -4.546   0.276  0.00  0.00    +0.174 C 
ATOM      8  C   LIG    1       -4.623   0.261   0.319  0.00  0.00    +0.068 C 
ATOM      9  C   LIG    1       -2.542  -2.743   0.000  0.00  0.00    +0.127 A 
ATOM     10  N   LIG    1       -1.433  -3.499  -0.288  0.00  0.00    -0.269 N 
ATOM     11  H   LIG    1       -1.500  -4.476  -0.541  0.00  0.00    +0.156 HD
ATOM     12  C   LIG    1       -0.230  -2.864  -0.503  0.00  0.00    +0.240 C 
ATOM     13  O   LIG    1        0.696  -3.467  -1.051  0.00  0.00    -0.273 OA
ENDROOT
BRANCH   2  14
ATOM     14  C   LIG    1       -1.418   0.699   0.627  0.00  0.00    -0.037 A 
ATOM     15  C   LIG    1       -1.482   1.952  -0.011  0.00  0.00    +0.007 A 
ATOM     16  C   LIG    1       -1.541   3.142   0.728  0.00  0.00    -0.050 A 
ATOM     17  C   LIG    1       -1.642   4.465   0.028  0.00  0.00    +0.044 C 
ATOM     18  C   LIG    1       -1.556   3.077   2.124  0.00  0.00    +0.003 A 
ATOM     19  C   LIG    1       -1.483   1.845   2.772  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -1.410   0.665   2.031  0.00  0.00    +0.004 A 
ENDBRANCH   2  14
BRANCH   1  22
ATOM     21  C   LIG    1        2.067  -0.187   0.232  0.00  0.00    +0.245 C 
ATOM     22  N   LIG    1        1.135  -0.841  -0.546  0.00  0.00    -0.299 N 
ATOM     23  H   LIG    1        1.475  -1.305  -1.383  0.00  0.00    +0.150 HD
ATOM     24  O   LIG    1        1.915   0.030   1.428  0.00  0.00    -0.270 OA
BRANCH  21  28
ATOM     25  C   LIG    1        6.928   0.928   0.570  0.00  0.00    +0.044 C 
ATOM     26  C   LIG    1        5.691   0.781  -0.264  0.00  0.00    -0.050 A 
ATOM     27  C   LIG    1        4.481   0.393   0.327  0.00  0.00    +0.016 A 
ATOM     28  C   LIG    1        3.328   0.217  -0.451  0.00  0.00    +0.037 A 
ATOM     29  C   LIG    1        3.385   0.446  -1.832  0.00  0.00    +0.013 A 
ATOM     30  C   LIG    1        4.591   0.819  -2.428  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1        5.739   0.976  -1.649  0.00  0.00    +0.003 A 
ENDBRANCH  21  28
ENDBRANCH   1  22
TORSDOF 3