REMARK  Name = BDB040646
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.948  -0.131   0.370  0.00  0.00    -0.304 N 
ATOM      2  C   LIG    1       -1.599   0.093   0.073  0.00  0.00    +0.261 A 
ATOM      3  O   LIG    1       -1.145   1.217  -0.138  0.00  0.00    -0.267 OA
ATOM      4  C   LIG    1       -0.706  -1.104   0.005  0.00  0.00    +0.071 A 
ATOM      5  C   LIG    1       -1.295  -2.364   0.182  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1       -0.472  -3.476   0.099  0.00  0.00    +0.119 A 
ATOM      7  N   LIG    1        0.852  -3.414  -0.147  0.00  0.00    -0.261 NA
ATOM      8  C   LIG    1        1.384  -2.177  -0.312  0.00  0.00    +0.134 A 
ATOM      9  C   LIG    1       -2.724  -2.495   0.445  0.00  0.00    +0.028 A 
ATOM     10  C   LIG    1        0.678  -0.977  -0.234  0.00  0.00    +0.063 A 
ATOM     11  C   LIG    1       -3.478  -1.395   0.528  0.00  0.00    +0.090 A 
ENDROOT
BRANCH  10  12
ATOM     12  N   LIG    1        1.299   0.279  -0.363  0.00  0.00    -0.310 N 
ATOM     13  H   LIG    1        0.629   1.045  -0.518  0.00  0.00    +0.152 HD
BRANCH  12  14
ATOM     14  C   LIG    1        2.599   0.750  -0.095  0.00  0.00    +0.067 A 
ATOM     15  C   LIG    1        3.013   1.962  -0.675  0.00  0.00    +0.145 A 
ATOM     16  F   LIG    1        2.149   2.659  -1.430  0.00  0.00    -0.204 F 
ATOM     17  C   LIG    1        4.297   2.473  -0.498  0.00  0.00    +0.054 A 
ATOM     18  C   LIG    1        5.204   1.760   0.277  0.00  0.00    +0.016 A 
ATOM     19  I   LIG    1        7.125   2.497   0.561  0.00  0.00    -0.044 I 
ATOM     20  C   LIG    1        4.828   0.554   0.868  0.00  0.00    +0.016 A 
ATOM     21  C   LIG    1        3.533   0.053   0.678  0.00  0.00    +0.027 A 
ENDBRANCH  12  14
ENDBRANCH  10  12
BRANCH   1  22
ATOM     22  C   LIG    1       -3.836   1.034   0.416  0.00  0.00    +0.245 C 
BRANCH  22  24
ATOM     23  O   LIG    1       -4.402   0.686  -1.957  0.00  0.00    -0.249 OA
ATOM     24  C   LIG    1       -4.337   1.403  -0.971  0.00  0.00    +0.325 C 
BRANCH  24  25
ATOM     25  O   LIG    1       -4.814   2.666  -1.024  0.00  0.00    -0.479 OA
ATOM     26  H   LIG    1       -5.082   2.776  -1.961  0.00  0.00    +0.295 HD
ENDBRANCH  24  25
ENDBRANCH  22  24
ENDBRANCH   1  22
TORSDOF 5