REMARK  Name = BDB046954
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.258   1.599  -0.769  0.00  0.00    +0.112 C 
ATOM      2  C   LIG    1       -0.342   0.119  -1.230  0.00  0.00    +0.118 C 
ATOM      3  N   LIG    1        0.980  -0.445  -0.830  0.00  0.00    -0.320 N 
ATOM      4  C   LIG    1        1.277  -1.851  -1.032  0.00  0.00    +0.124 C 
ATOM      5  C   LIG    1        2.783  -2.079  -1.012  0.00  0.00    +0.123 C 
ATOM      6  N   LIG    1        3.313  -2.172   0.328  0.00  0.00    -0.310 N 
ATOM      7  H   LIG    1        4.011  -2.881   0.516  0.00  0.00    +0.149 HD
ATOM      8  C   LIG    1        3.191  -1.284   1.360  0.00  0.00    +0.246 C 
ATOM      9  C   LIG    1        2.310  -0.080   1.308  0.00  0.00    +0.058 A 
ATOM     10  C   LIG    1        2.456   0.814   2.394  0.00  0.00    +0.015 A 
ATOM     11  C   LIG    1        1.700   1.989   2.505  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1        0.776   2.318   1.524  0.00  0.00    +0.006 A 
ATOM     13  O   LIG    1        3.858  -1.512   2.371  0.00  0.00    -0.270 OA
ATOM     14  C   LIG    1        1.364   0.240   0.334  0.00  0.00    +0.046 A 
ATOM     15  C   LIG    1        0.622   1.448   0.453  0.00  0.00    -0.013 A 
ENDROOT
BRANCH   2  16
ATOM     16  C   LIG    1       -1.478  -0.779  -0.729  0.00  0.00    -0.026 A 
ATOM     17  C   LIG    1       -2.239  -1.504  -1.667  0.00  0.00    +0.008 A 
ATOM     18  C   LIG    1       -3.269  -2.353  -1.254  0.00  0.00    +0.038 A 
ATOM     19  C   LIG    1       -3.542  -2.487   0.100  0.00  0.00    +0.123 A 
ATOM     20  F   LIG    1       -4.529  -3.302   0.496  0.00  0.00    -0.205 F 
ATOM     21  C   LIG    1       -2.807  -1.791   1.048  0.00  0.00    +0.038 A 
ATOM     22  C   LIG    1       -1.777  -0.941   0.637  0.00  0.00    +0.008 A 
ENDBRANCH   2  16
BRANCH   1  25
ATOM     23  N   LIG    1       -2.695   1.871  -0.688  0.00  0.00    -0.285 NA
ATOM     24  H   LIG    1       -3.444   2.553  -0.562  0.00  0.00    +0.188 HD
ATOM     25  C   LIG    1       -1.530   2.434  -0.631  0.00  0.00    +0.128 C 
BRANCH  25  26
ATOM     26  N   LIG    1       -1.438   3.807  -0.455  0.00  0.00    -0.255 N 
ATOM     27  H   LIG    1       -2.315   4.304  -0.598  0.00  0.00    +0.195 HD
BRANCH  26  28
ATOM     28  O   LIG    1       -0.390   4.402  -1.166  0.00  0.00    -0.288 OA
ATOM     29  H   LIG    1        0.345   4.423  -0.522  0.00  0.00    +0.244 HD
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH   1  25
TORSDOF 4