REMARK  Name = BDB016931
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.940  -0.596   0.494  0.00  0.00    -0.252 N 
ATOM      2  C   LIG    1       -0.075   0.632   0.620  0.00  0.00    +0.161 C 
ATOM      3  C   LIG    1        1.250   0.015   0.495  0.00  0.00    +0.074 A 
ATOM      4  C   LIG    1        1.218  -1.323   0.298  0.00  0.00    +0.149 A 
ATOM      5  N   LIG    1        2.466  -1.834   0.161  0.00  0.00    -0.223 NA
ATOM      6  C   LIG    1        3.277  -0.782   0.266  0.00  0.00    +0.135 A 
ATOM      7  N   LIG    1        2.549   0.387   0.467  0.00  0.00    -0.340 N 
ATOM      8  H   LIG    1        2.932   1.321   0.529  0.00  0.00    +0.167 HD
ATOM      9  C   LIG    1       -0.149  -1.780   0.283  0.00  0.00    +0.272 C 
ATOM     10  O   LIG    1       -0.512  -2.936   0.137  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  19
ATOM     11  C   LIG    1       -5.003   2.045   1.621  0.00  0.00    +0.047 C 
ATOM     12  C   LIG    1       -4.372   0.744   1.198  0.00  0.00    -0.004 A 
ATOM     13  C   LIG    1       -5.149  -0.429   0.943  0.00  0.00    +0.164 A 
ATOM     14  N   LIG    1       -4.486  -1.582   0.569  0.00  0.00    -0.285 N 
ATOM     15  C   LIG    1       -5.477  -2.526   0.402  0.00  0.00    +0.135 A 
ATOM     16  N   LIG    1       -6.649  -1.977   0.656  0.00  0.00    -0.134 NA
ATOM     17  C   LIG    1       -5.231  -3.929   0.001  0.00  0.00    +0.088 C 
ATOM     18  C   LIG    1       -3.107  -1.665   0.418  0.00  0.00    +0.118 A 
ATOM     19  C   LIG    1       -2.329  -0.584   0.638  0.00  0.00    +0.055 A 
ATOM     20  N   LIG    1       -6.442  -0.661   0.996  0.00  0.00    -0.129 NA
ATOM     21  C   LIG    1       -3.027   0.647   1.051  0.00  0.00    +0.032 A 
ENDBRANCH   1  19
BRANCH   2  22
ATOM     22  C   LIG    1       -0.304   1.688  -0.448  0.00  0.00    -0.021 A 
ATOM     23  C   LIG    1       -0.557   1.349  -1.789  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1       -0.744   2.342  -2.753  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -0.673   3.684  -2.389  0.00  0.00    +0.041 A 
ATOM     26 CL   LIG    1       -0.901   4.907  -3.575  0.00  0.00    -0.084 Cl
ATOM     27  C   LIG    1       -0.411   4.041  -1.069  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -0.223   3.049  -0.103  0.00  0.00    +0.007 A 
ENDBRANCH   2  22
BRANCH   6  29
ATOM     29  C   LIG    1        4.702  -0.701   0.182  0.00  0.00    -0.005 C 
ATOM     30  C   LIG    1        5.546   0.492   0.585  0.00  0.00    +0.066 C 
ATOM     31  C   LIG    1        7.011   0.110   0.784  0.00  0.00    +0.165 C 
ATOM     32  O   LIG    1        7.472  -0.617  -0.351  0.00  0.00    -0.375 OA
ATOM     33  C   LIG    1        6.829  -1.890  -0.454  0.00  0.00    +0.187 C 
ATOM     34  C   LIG    1        5.343  -1.796  -0.278  0.00  0.00    +0.008 C 
ENDBRANCH   6  29
TORSDOF 3