REMARK  Name = BDB016926
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.988  -0.695   0.185  0.00  0.00    -0.237 N 
ATOM      2  C   LIG    1       -0.263   0.274  -0.682  0.00  0.00    +0.162 C 
ATOM      3  C   LIG    1        1.113  -0.175  -0.433  0.00  0.00    +0.074 A 
ATOM      4  C   LIG    1        1.202  -1.202   0.449  0.00  0.00    +0.150 A 
ATOM      5  N   LIG    1        2.494  -1.548   0.675  0.00  0.00    -0.223 NA
ATOM      6  C   LIG    1        3.203  -0.725  -0.090  0.00  0.00    +0.135 A 
ATOM      7  N   LIG    1        2.376   0.162  -0.774  0.00  0.00    -0.340 N 
ATOM      8  H   LIG    1        2.687   0.928  -1.355  0.00  0.00    +0.167 HD
ATOM      9  C   LIG    1       -0.122  -1.582   0.889  0.00  0.00    +0.273 C 
ATOM     10  O   LIG    1       -0.369  -2.479   1.677  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  20
ATOM     11  C   LIG    1       -5.466   0.797  -1.413  0.00  0.00    +0.046 C 
ATOM     12  C   LIG    1       -4.626  -0.070  -0.527  0.00  0.00    -0.016 A 
ATOM     13  C   LIG    1       -5.151  -0.989   0.388  0.00  0.00    +0.134 A 
ATOM     14  N   LIG    1       -6.432  -1.345   0.719  0.00  0.00    -0.128 NA
ATOM     15  N   LIG    1       -6.369  -2.284   1.660  0.00  0.00    -0.063 NA
ATOM     16  N   LIG    1       -5.062  -2.514   1.914  0.00  0.00    -0.230 N 
ATOM     17  C   LIG    1       -4.669  -3.489   2.893  0.00  0.00    +0.176 C 
ATOM     18  C   LIG    1       -4.258  -1.726   1.145  0.00  0.00    +0.180 A 
ATOM     19  N   LIG    1       -2.918  -1.674   1.120  0.00  0.00    -0.211 NA
ATOM     20  C   LIG    1       -2.400  -0.792   0.246  0.00  0.00    +0.131 A 
ATOM     21  C   LIG    1       -3.215   0.004  -0.578  0.00  0.00    +0.049 A 
ENDBRANCH   1  20
BRANCH   2  22
ATOM     22  C   LIG    1       -0.451   1.735  -0.315  0.00  0.00    -0.021 A 
ATOM     23  C   LIG    1       -0.545   2.161   1.022  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1       -0.701   3.515   1.331  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -0.756   4.457   0.307  0.00  0.00    +0.041 A 
ATOM     26 CL   LIG    1       -0.947   6.123   0.686  0.00  0.00    -0.084 Cl
ATOM     27  C   LIG    1       -0.652   4.057  -1.023  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -0.496   2.704  -1.333  0.00  0.00    +0.007 A 
ENDBRANCH   2  22
BRANCH   6  29
ATOM     29  C   LIG    1        4.621  -0.607  -0.203  0.00  0.00    -0.005 C 
ATOM     30  C   LIG    1        5.537  -0.832   0.985  0.00  0.00    +0.066 C 
ATOM     31  C   LIG    1        6.973  -1.105   0.552  0.00  0.00    +0.165 C 
ATOM     32  O   LIG    1        7.383  -0.119  -0.396  0.00  0.00    -0.375 OA
ATOM     33  C   LIG    1        6.661  -0.245  -1.621  0.00  0.00    +0.187 C 
ATOM     34  C   LIG    1        5.179  -0.361  -1.407  0.00  0.00    +0.008 C 
ENDBRANCH   6  29
TORSDOF 3