REMARK  Name = BDB049229
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.904   0.626   0.811  0.00  0.00    -0.296 NA
ATOM      2  C   LIG    1       -3.001  -0.422  -0.210  0.00  0.00    +0.104 C 
ATOM      3  C   LIG    1       -1.562  -0.971  -0.452  0.00  0.00    +0.079 C 
ATOM      4  C   LIG    1       -0.765  -0.326   0.714  0.00  0.00    +0.051 C 
ATOM      5  C   LIG    1       -1.499   1.008   0.901  0.00  0.00    +0.094 C 
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1        0.724  -0.098   0.518  0.00  0.00    -0.042 A 
ATOM      7  C   LIG    1        1.254   0.471  -0.646  0.00  0.00    +0.004 A 
ATOM      8  C   LIG    1        2.633   0.676  -0.781  0.00  0.00    +0.009 A 
ATOM      9  C   LIG    1        3.515   0.322   0.246  0.00  0.00    -0.015 A 
ATOM     10  C   LIG    1        2.986  -0.234   1.417  0.00  0.00    +0.009 A 
ATOM     11  C   LIG    1        1.609  -0.437   1.552  0.00  0.00    +0.004 A 
BRANCH   9  12
ATOM     12  C   LIG    1        4.944   0.542   0.093  0.00  0.00    +0.020 A 
ATOM     13  C   LIG    1        5.936  -0.199   0.701  0.00  0.00    +0.117 A 
ATOM     14  N   LIG    1        7.125   0.326   0.282  0.00  0.00    -0.262 N 
ATOM     15  N   LIG    1        6.981   1.364  -0.571  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1        5.655   1.492  -0.679  0.00  0.00    +0.142 A 
BRANCH  14  17
ATOM     17  C   LIG    1        8.454  -0.107   0.669  0.00  0.00    +0.238 C 
BRANCH  17  18
ATOM     18  C   LIG    1        9.143  -0.841  -0.456  0.00  0.00    +0.232 C 
ATOM     19  O   LIG    1        9.514  -2.008  -0.369  0.00  0.00    -0.274 OA
ATOM     20  N   LIG    1        9.393  -0.109  -1.584  0.00  0.00    -0.328 N 
ATOM     21  H   LIG    1        8.790   0.691  -1.775  0.00  0.00    +0.145 HD
ATOM     22  H   LIG    1        9.736  -0.623  -2.385  0.00  0.00    +0.145 HD
ENDBRANCH  17  18
ENDBRANCH  14  17
ENDBRANCH   9  12
ENDBRANCH   4   6
BRANCH   3  23
ATOM     23  N   LIG    1       -1.527  -2.450  -0.579  0.00  0.00    -0.304 NA
ATOM     24  C   LIG    1       -2.255  -2.898  -1.771  0.00  0.00    +0.104 C 
ATOM     25  C   LIG    1       -0.166  -2.987  -0.614  0.00  0.00    +0.104 C 
ENDBRANCH   3  23
BRANCH   1  26
ATOM     26  C   LIG    1       -3.804   1.764   0.630  0.00  0.00    +0.122 C 
BRANCH  26  29
ATOM     27  C   LIG    1       -5.848   1.841  -1.633  0.00  0.00    +0.044 C 
ATOM     28  C   LIG    1       -6.210   1.426  -0.233  0.00  0.00    -0.043 A 
ATOM     29  C   LIG    1       -5.265   1.407   0.817  0.00  0.00    +0.005 A 
ATOM     30  C   LIG    1       -5.703   1.051   2.104  0.00  0.00    +0.128 A 
ATOM     31  F   LIG    1       -4.846   1.068   3.135  0.00  0.00    -0.205 F 
ATOM     32  C   LIG    1       -7.024   0.696   2.358  0.00  0.00    +0.039 A 
ATOM     33  C   LIG    1       -7.947   0.696   1.320  0.00  0.00    +0.003 A 
ATOM     34  C   LIG    1       -7.543   1.063   0.035  0.00  0.00    +0.004 A 
ENDBRANCH  26  29
ENDBRANCH   1  26
TORSDOF 7