REMARK  Name = BDB045582
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.133   0.117  -0.213  0.00  0.00    +0.139 A 
ATOM      2  N   LIG    1       -0.099   0.988   0.826  0.00  0.00    -0.338 N 
ATOM      3  H   LIG    1        0.606   1.392   1.420  0.00  0.00    +0.167 HD
ATOM      4  C   LIG    1       -1.446   1.240   0.906  0.00  0.00    +0.067 A 
ATOM      5  C   LIG    1       -1.998   0.512  -0.145  0.00  0.00    +0.102 A 
ATOM      6  C   LIG    1       -3.390   0.568  -0.340  0.00  0.00    +0.064 A 
ATOM      7  C   LIG    1       -4.173   1.350   0.531  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1       -3.580   2.066   1.573  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1       -2.197   2.028   1.782  0.00  0.00    +0.028 A 
ATOM     10  N   LIG    1       -1.009  -0.180  -0.806  0.00  0.00    -0.227 NA
ENDROOT
BRANCH   1  13
ATOM     11  C   LIG    1        3.823  -0.780  -0.182  0.00  0.00    +0.121 A 
ATOM     12  C   LIG    1        2.578  -0.299   0.237  0.00  0.00    +0.057 A 
ATOM     13  C   LIG    1        1.457  -0.378  -0.609  0.00  0.00    +0.021 A 
ATOM     14  C   LIG    1        1.610  -0.959  -1.876  0.00  0.00    +0.012 A 
ATOM     15  C   LIG    1        2.849  -1.438  -2.300  0.00  0.00    +0.004 A 
ATOM     16  C   LIG    1        3.951  -1.344  -1.453  0.00  0.00    +0.045 A 
BRANCH  11  18
ATOM     17  C   LIG    1        4.910  -0.246   1.869  0.00  0.00    +0.277 C 
ATOM     18  O   LIG    1        4.981  -0.760   0.547  0.00  0.00    -0.495 OA
ENDBRANCH  11  18
ENDBRANCH   1  13
BRANCH   6  19
ATOM     19  C   LIG    1       -4.022  -0.166  -1.453  0.00  0.00    +0.244 C 
ATOM     20  O   LIG    1       -3.580  -0.165  -2.592  0.00  0.00    -0.270 OA
ATOM     21  N   LIG    1       -5.168  -0.852  -1.141  0.00  0.00    -0.325 N 
ATOM     22  H   LIG    1       -5.386  -1.090  -0.184  0.00  0.00    +0.145 HD
ATOM     23  H   LIG    1       -5.510  -1.469  -1.867  0.00  0.00    +0.145 HD
ENDBRANCH   6  19
TORSDOF 3