REMARK  Name = BDB047586
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.423   1.552   0.398  0.00  0.00    +0.037 A 
ATOM      2  C   LIG    1        0.945   1.538   0.112  0.00  0.00    +0.017 A 
ATOM      3  C   LIG    1        1.876   1.498   1.159  0.00  0.00    -0.041 A 
ATOM      4  C   LIG    1        1.411   1.483   2.483  0.00  0.00    +0.004 A 
ATOM      5  C   LIG    1        0.042   1.527   2.760  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1       -0.880   1.568   1.717  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1  11
ATOM      7  N   LIG    1       -4.194  -0.689  -0.631  0.00  0.00    -0.301 NA
ATOM      8  C   LIG    1       -4.071   0.271  -1.750  0.00  0.00    +0.103 C 
ATOM      9  C   LIG    1       -2.690   0.449  -2.420  0.00  0.00    +0.123 C 
ATOM     10  N   LIG    1       -1.575   0.442  -1.482  0.00  0.00    -0.296 N 
ATOM     11  C   LIG    1       -1.407   1.585  -0.699  0.00  0.00    +0.247 C 
ATOM     12  O   LIG    1       -2.033   2.629  -0.868  0.00  0.00    -0.270 OA
ATOM     13  C   LIG    1       -1.048  -0.878  -1.145  0.00  0.00    +0.109 C 
ATOM     14  C   LIG    1       -1.966  -1.691  -0.240  0.00  0.00    +0.034 C 
ATOM     15  C   LIG    1       -3.382  -1.900  -0.787  0.00  0.00    +0.086 C 
BRANCH   7  16
ATOM     16  C   LIG    1       -5.602  -1.013  -0.348  0.00  0.00    +0.084 C 
BRANCH  16  18
ATOM     17  C   LIG    1       -5.935   0.875   1.337  0.00  0.00    +0.005 C 
ATOM     18  C   LIG    1       -6.462   0.183   0.087  0.00  0.00    +0.012 C 
ENDBRANCH  16  18
ENDBRANCH   7  16
ENDBRANCH   1  11
BRANCH   3  19
ATOM     19  C   LIG    1        3.356   1.443   0.860  0.00  0.00    +0.093 C 
BRANCH  19  20
ATOM     20  C   LIG    1        3.898   0.062   0.498  0.00  0.00    +0.074 A 
ATOM     21  C   LIG    1        5.340  -0.054   0.151  0.00  0.00    +0.011 A 
ATOM     22  C   LIG    1        5.821  -1.320  -0.177  0.00  0.00    +0.050 A 
ATOM     23  C   LIG    1        7.166  -1.507  -0.515  0.00  0.00    +0.014 A 
ATOM     24  C   LIG    1        8.036  -0.418  -0.524  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1        7.562   0.851  -0.195  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1        4.896  -2.464  -0.164  0.00  0.00    +0.272 A 
ATOM     27  O   LIG    1        5.274  -3.596  -0.444  0.00  0.00    -0.266 OA
ATOM     28  N   LIG    1        3.598  -2.185   0.181  0.00  0.00    -0.242 N 
ATOM     29  H   LIG    1        2.946  -2.963   0.206  0.00  0.00    +0.192 HD
ATOM     30  C   LIG    1        6.218   1.037   0.143  0.00  0.00    +0.010 A 
ATOM     31  N   LIG    1        3.098  -0.964   0.504  0.00  0.00    -0.175 NA
ENDBRANCH  19  20
ENDBRANCH   3  19
TORSDOF 5