REMARK  Name = LIG000839
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -3.494  -0.280   0.688  0.00  0.00    -0.198 N 
ATOM      2  C   LIG    1       -3.091   0.595   1.680  0.00  0.00    +0.278 A 
ATOM      3  O   LIG    1       -3.739   0.845   2.692  0.00  0.00    -0.265 OA
ATOM      4  C   LIG    1       -1.803   1.245   1.459  0.00  0.00    +0.068 A 
ATOM      5  C   LIG    1       -1.168   0.958   0.263  0.00  0.00    +0.100 A 
ATOM      6  C   LIG    1        0.071   1.559   0.010  0.00  0.00    +0.035 A 
ATOM      7  C   LIG    1        0.663   2.434   0.939  0.00  0.00    -0.028 A 
ATOM      8  C   LIG    1       -0.003   2.698   2.144  0.00  0.00    +0.006 A 
ATOM      9  N   LIG    1       -1.717   0.104  -0.699  0.00  0.00    -0.131 NA
ATOM     10  C   LIG    1       -1.239   2.108   2.404  0.00  0.00    +0.016 A 
ATOM     11  N   LIG    1       -2.805  -0.468  -0.478  0.00  0.00    -0.061 NA
ENDROOT
BRANCH   1  18
ATOM     12  O   LIG    1       -6.268  -1.956  -2.925  0.00  0.00    -0.275 OA
ATOM     13  C   LIG    1       -5.885  -1.651  -1.799  0.00  0.00    +0.219 C 
ATOM     14  N   LIG    1       -5.335  -2.589  -0.963  0.00  0.00    -0.255 N 
ATOM     15  H   LIG    1       -5.243  -3.518  -1.351  0.00  0.00    +0.158 HD
ATOM     16  C   LIG    1       -4.714  -2.385   0.247  0.00  0.00    +0.244 C 
ATOM     17  O   LIG    1       -4.077  -3.294   0.778  0.00  0.00    -0.273 OA
ATOM     18  C   LIG    1       -4.776  -0.971   0.823  0.00  0.00    +0.199 C 
ATOM     19  C   LIG    1       -5.944  -0.181   0.230  0.00  0.00    +0.046 C 
ATOM     20  C   LIG    1       -5.937  -0.231  -1.289  0.00  0.00    +0.099 C 
ENDBRANCH   1  18
BRANCH   7  21
ATOM     21  C   LIG    1        2.013   3.046   0.654  0.00  0.00    +0.141 C 
BRANCH  21  22
ATOM     22  N   LIG    1        3.081   2.125   0.979  0.00  0.00    -0.295 N 
ATOM     23  H   LIG    1        3.069   1.749   1.914  0.00  0.00    +0.151 HD
ATOM     24  C   LIG    1        3.627   1.312   0.006  0.00  0.00    +0.304 C 
ATOM     25  N   LIG    1        4.577   0.475   0.549  0.00  0.00    -0.269 N 
ATOM     26  H   LIG    1        4.879   0.712   1.482  0.00  0.00    +0.156 HD
ATOM     27  O   LIG    1        3.293   1.375  -1.169  0.00  0.00    -0.252 OA
BRANCH  25  28
ATOM     28  C   LIG    1        5.293  -0.549  -0.102  0.00  0.00    +0.035 A 
ATOM     29  C   LIG    1        6.319  -1.174   0.621  0.00  0.00    +0.025 A 
ATOM     30  C   LIG    1        7.071  -2.204   0.047  0.00  0.00    +0.022 A 
ATOM     31  C   LIG    1        6.796  -2.618  -1.253  0.00  0.00    +0.041 A 
ATOM     32 CL   LIG    1        7.718  -3.885  -1.961  0.00  0.00    -0.084 Cl
ATOM     33  C   LIG    1        5.776  -2.011  -1.980  0.00  0.00    +0.022 A 
ATOM     34  C   LIG    1        5.025  -0.980  -1.404  0.00  0.00    +0.025 A 
ENDBRANCH  25  28
ENDBRANCH  21  22
ENDBRANCH   7  21
TORSDOF 4