REMARK  Name = BDB006246
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.827   0.397   0.310  0.00  0.00    +0.146 C 
ATOM      2  N   LIG    1       -1.210   1.722  -0.258  0.00  0.00    -0.252 N 
ATOM      3  C   LIG    1       -0.113   2.412  -0.839  0.00  0.00    +0.272 C 
ATOM      4  O   LIG    1       -0.105   3.445  -1.489  0.00  0.00    -0.268 OA
ATOM      5  C   LIG    1        1.028   1.570  -0.551  0.00  0.00    +0.153 A 
ATOM      6  N   LIG    1        2.333   1.635  -0.779  0.00  0.00    -0.166 NA
ATOM      7  N   LIG    1        2.798   0.475  -0.238  0.00  0.00    -0.265 N 
ATOM      8  C   LIG    1        1.803  -0.304   0.344  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1        0.647   0.412   0.115  0.00  0.00    +0.031 A 
ENDROOT
BRANCH   1  12
ATOM     10  C   LIG    1       -2.087  -1.959   1.711  0.00  0.00    +0.044 C 
ATOM     11  C   LIG    1       -1.900  -1.931   0.216  0.00  0.00    -0.044 A 
ATOM     12  C   LIG    1       -1.331  -0.820  -0.457  0.00  0.00    -0.019 A 
ATOM     13  C   LIG    1       -1.246  -0.865  -1.868  0.00  0.00    +0.007 A 
ATOM     14  C   LIG    1       -1.693  -1.972  -2.590  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1       -2.240  -3.056  -1.917  0.00  0.00    +0.041 A 
ATOM     16 CL   LIG    1       -2.795  -4.423  -2.801  0.00  0.00    -0.084 Cl
ATOM     17  C   LIG    1       -2.349  -3.038  -0.528  0.00  0.00    +0.023 A 
ENDBRANCH   1  12
BRANCH   2  18
ATOM     18  C   LIG    1       -2.499   2.297  -0.048  0.00  0.00    +0.074 A 
ATOM     19  C   LIG    1       -2.683   3.686   0.091  0.00  0.00    +0.163 A 
ATOM     20  F   LIG    1       -1.624   4.507   0.166  0.00  0.00    -0.202 F 
ATOM     21  C   LIG    1       -3.956   4.234   0.280  0.00  0.00    +0.078 A 
ATOM     22 CL   LIG    1       -4.162   5.935   0.469  0.00  0.00    -0.081 Cl
ATOM     23  C   LIG    1       -5.074   3.408   0.347  0.00  0.00    +0.023 A 
ATOM     24  C   LIG    1       -4.913   2.031   0.243  0.00  0.00    +0.003 A 
ATOM     25  C   LIG    1       -3.638   1.482   0.056  0.00  0.00    +0.026 A 
ENDBRANCH   2  18
BRANCH   8  26
ATOM     26  C   LIG    1        1.972  -1.633   1.026  0.00  0.00    +0.032 C 
ATOM     27  C   LIG    1        2.943  -1.592   2.204  0.00  0.00    +0.014 C 
ATOM     28  C   LIG    1        2.298  -2.755   0.042  0.00  0.00    +0.014 C 
ENDBRANCH   8  26
BRANCH   7  29
ATOM     29  C   LIG    1        4.223   0.231  -0.341  0.00  0.00    +0.171 C 
BRANCH  29  30
ATOM     30  C   LIG    1        5.022   1.135   0.587  0.00  0.00    +0.179 C 
BRANCH  30  31
ATOM     31  O   LIG    1        6.385   0.715   0.608  0.00  0.00    -0.393 OA
ATOM     32  H   LIG    1        6.877   1.384   1.117  0.00  0.00    +0.209 HD
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH   7  29
TORSDOF 6