REMARK  Name = BDB062822
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.387   0.471  -0.290  0.00  0.00    -0.245 N 
ATOM      2  C   LIG    1       -1.128  -0.650  -1.023  0.00  0.00    +0.166 A 
ATOM      3  C   LIG    1        0.237  -0.858  -0.943  0.00  0.00    +0.086 A 
ATOM      4  C   LIG    1        0.717  -1.995  -1.602  0.00  0.00    +0.133 A 
ATOM      5  N   LIG    1       -0.162  -2.789  -2.252  0.00  0.00    -0.199 NA
ATOM      6  C   LIG    1       -1.465  -2.476  -2.250  0.00  0.00    +0.216 A 
ATOM      7  C   LIG    1        0.720   0.218  -0.135  0.00  0.00    +0.108 A 
ATOM      8  N   LIG    1       -2.023  -1.408  -1.677  0.00  0.00    -0.195 NA
ATOM      9  N   LIG    1       -0.285   1.028   0.251  0.00  0.00    -0.168 NA
ENDROOT
BRANCH   7  10
ATOM     10  C   LIG    1        2.076   0.506   0.324  0.00  0.00    +0.040 A 
ATOM     11  C   LIG    1        3.153   0.548  -0.574  0.00  0.00    +0.162 A 
ATOM     12  F   LIG    1        2.964   0.302  -1.881  0.00  0.00    -0.202 F 
ATOM     13  C   LIG    1        4.438   0.841  -0.098  0.00  0.00    +0.147 A 
ATOM     14  C   LIG    1        4.596   1.096   1.255  0.00  0.00    +0.160 A 
ATOM     15  O   LIG    1        5.917   1.355   1.477  0.00  0.00    -0.425 OA
ATOM     16  C   LIG    1        6.485   1.229   0.245  0.00  0.00    +0.286 A 
ATOM     17  C   LIG    1        3.571   1.085   2.191  0.00  0.00    +0.049 A 
ATOM     18  N   LIG    1        5.657   0.937  -0.729  0.00  0.00    -0.193 NA
ATOM     19  C   LIG    1        2.296   0.785   1.689  0.00  0.00    +0.016 A 
BRANCH  16  20
ATOM     20  N   LIG    1        7.800   1.441   0.177  0.00  0.00    -0.313 N 
ATOM     21  H   LIG    1        8.156   1.667  -0.743  0.00  0.00    +0.147 HD
ATOM     22  H   LIG    1        8.206   1.994   0.921  0.00  0.00    +0.147 HD
ENDBRANCH  16  20
ENDBRANCH   7  10
BRANCH   6  23
ATOM     23  N   LIG    1       -2.305  -3.319  -2.951  0.00  0.00    -0.327 N 
ATOM     24  H   LIG    1       -1.774  -3.825  -3.646  0.00  0.00    +0.145 HD
ATOM     25  H   LIG    1       -3.122  -2.814  -3.264  0.00  0.00    +0.145 HD
ENDBRANCH   6  23
BRANCH   4  26
ATOM     26  N   LIG    1        2.050  -2.389  -1.654  0.00  0.00    -0.342 N 
ATOM     27  H   LIG    1        2.685  -1.617  -1.825  0.00  0.00    +0.144 HD
ATOM     28  H   LIG    1        2.144  -3.139  -2.333  0.00  0.00    +0.144 HD
ENDBRANCH   4  26
BRANCH   1  29
ATOM     29  C   LIG    1       -2.686   1.102  -0.098  0.00  0.00    +0.152 C 
BRANCH  29  31
ATOM     30  C   LIG    1       -2.654   1.183   2.458  0.00  0.00    +0.013 C 
ATOM     31  C   LIG    1       -3.397   0.712   1.208  0.00  0.00    -0.012 C 
ATOM     32  C   LIG    1       -3.926  -0.754   1.314  0.00  0.00    +0.008 C 
ATOM     33  C   LIG    1       -5.259  -0.267   0.717  0.00  0.00    +0.001 C 
ATOM     34  C   LIG    1       -4.898   1.148   1.207  0.00  0.00    +0.008 C 
ENDBRANCH  29  31
ENDBRANCH   1  29
TORSDOF 6