REMARK  Name = BDB022946
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.942  -0.286   2.683  0.00  0.00    +0.028 C 
ATOM      2  C   LIG    1       -0.625  -0.615   1.973  0.00  0.00    +0.078 C 
ATOM      3  N   LIG    1       -0.670  -0.546   0.496  0.00  0.00    -0.292 N 
ATOM      4  C   LIG    1       -1.773  -1.149  -0.132  0.00  0.00    +0.220 C 
ATOM      5  O   LIG    1       -1.783  -2.337  -0.439  0.00  0.00    -0.275 OA
ATOM      6  C   LIG    1        0.595  -1.000  -0.100  0.00  0.00    +0.163 C 
ATOM      7  C   LIG    1        1.815  -0.332   0.486  0.00  0.00    +0.067 A 
ATOM      8  C   LIG    1        1.752   0.244   1.740  0.00  0.00    -0.005 A 
ATOM      9  C   LIG    1        2.929   0.792   2.194  0.00  0.00    +0.120 A 
ATOM     10  N   LIG    1        4.081   0.762   1.500  0.00  0.00    -0.223 NA
ATOM     11  C   LIG    1        4.057   0.160   0.306  0.00  0.00    +0.216 A 
ATOM     12  N   LIG    1        2.958  -0.384  -0.233  0.00  0.00    -0.218 NA
ATOM     13  C   LIG    1        0.472   0.332   2.510  0.00  0.00    +0.060 C 
ENDROOT
BRANCH   4  14
ATOM     14  C   LIG    1       -2.885  -0.160  -0.503  0.00  0.00    +0.085 C 
ATOM     15  C   LIG    1       -4.196  -0.903  -0.870  0.00  0.00    +0.045 C 
ATOM     16  C   LIG    1       -4.980  -0.118  -1.943  0.00  0.00    +0.093 C 
ATOM     17  N   LIG    1       -4.226   0.004  -3.201  0.00  0.00    -0.305 NA
ATOM     18  C   LIG    1       -4.808   1.031  -4.061  0.00  0.00    +0.104 C 
ATOM     19  C   LIG    1       -2.782   0.184  -3.016  0.00  0.00    +0.085 C 
ATOM     20  C   LIG    1       -2.410   0.755  -1.649  0.00  0.00    +0.029 C 
BRANCH  15  21
ATOM     21  C   LIG    1       -5.025  -1.192   0.376  0.00  0.00    -0.042 A 
ATOM     22  C   LIG    1       -5.732  -0.185   1.053  0.00  0.00    +0.005 A 
ATOM     23  C   LIG    1       -6.461  -0.481   2.208  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1       -6.485  -1.784   2.698  0.00  0.00    +0.041 A 
ATOM     25 CL   LIG    1       -7.378  -2.144   4.125  0.00  0.00    -0.084 Cl
ATOM     26  C   LIG    1       -5.785  -2.794   2.046  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1       -5.057  -2.498   0.891  0.00  0.00    +0.005 A 
ENDBRANCH  15  21
ENDBRANCH   4  14
BRANCH  11  28
ATOM     28  N   LIG    1        5.202   0.065  -0.473  0.00  0.00    -0.310 N 
ATOM     29  H   LIG    1        4.857  -0.143  -1.404  0.00  0.00    +0.149 HD
BRANCH  28  30
ATOM     30  C   LIG    1        6.154   1.171  -0.366  0.00  0.00    +0.077 C 
ATOM     31  C   LIG    1        6.943   1.295  -1.682  0.00  0.00    +0.050 C 
ATOM     32  C   LIG    1        8.275   0.570  -1.581  0.00  0.00    +0.161 C 
ATOM     33  O   LIG    1        9.118   1.135  -0.578  0.00  0.00    -0.380 OA
ATOM     34  C   LIG    1        8.438   1.619   0.580  0.00  0.00    +0.161 C 
ATOM     35  C   LIG    1        7.102   0.938   0.822  0.00  0.00    +0.050 C 
ENDBRANCH  28  30
ENDBRANCH  11  28
TORSDOF 4