REMARK  Name = BDB049745
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.024   1.392  -0.774  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1       -2.378   1.384  -1.127  0.00  0.00    +0.049 A 
ATOM      3  C   LIG    1       -3.353   1.979  -0.308  0.00  0.00    -0.040 A 
ATOM      4  C   LIG    1       -2.941   2.595   0.880  0.00  0.00    +0.004 A 
ATOM      5  C   LIG    1       -1.592   2.610   1.237  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1       -0.636   2.010   0.414  0.00  0.00    +0.045 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -0.205   0.763  -1.670  0.00  0.00    -0.492 OA
BRANCH   7   8
ATOM      8  C   LIG    1        1.190   0.659  -1.371  0.00  0.00    +0.235 C 
BRANCH   8   9
ATOM      9  C   LIG    1        1.467  -0.549  -0.478  0.00  0.00    +0.100 C 
BRANCH   9  12
ATOM     10  C   LIG    1        2.878  -0.165   2.554  0.00  0.00    +0.088 C 
ATOM     11  C   LIG    1        3.425  -0.442   1.215  0.00  0.00    +0.126 A 
ATOM     12  C   LIG    1        2.884  -0.608  -0.043  0.00  0.00    +0.086 A 
ATOM     13  N   LIG    1        3.893  -0.857  -0.946  0.00  0.00    -0.214 NA
ATOM     14  C   LIG    1        4.996  -0.840  -0.219  0.00  0.00    +0.228 A 
ATOM     15  O   LIG    1        4.779  -0.590   1.112  0.00  0.00    -0.440 OA
BRANCH  14  16
ATOM     16  C   LIG    1        6.380  -1.044  -0.637  0.00  0.00    +0.037 A 
ATOM     17  C   LIG    1        6.665  -1.303  -1.987  0.00  0.00    +0.013 A 
ATOM     18  C   LIG    1        7.980  -1.502  -2.417  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1        9.028  -1.445  -1.501  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1        8.763  -1.189  -0.157  0.00  0.00    +0.001 A 
ATOM     21  C   LIG    1        7.448  -0.990   0.272  0.00  0.00    +0.013 A 
ENDBRANCH  14  16
ENDBRANCH   9  12
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   3  22
ATOM     22  C   LIG    1       -4.810   1.958  -0.704  0.00  0.00    +0.072 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -5.361   0.646  -0.232  0.00  0.00    -0.012 A 
ATOM     24  C   LIG    1       -6.047   0.371   1.005  0.00  0.00    +0.080 A 
ATOM     25  C   LIG    1       -6.365  -0.980   0.984  0.00  0.00    +0.100 A 
ATOM     26  N   LIG    1       -5.923  -1.517  -0.190  0.00  0.00    -0.355 N 
ATOM     27  C   LIG    1       -6.064  -2.901  -0.582  0.00  0.00    +0.148 C 
ATOM     28  C   LIG    1       -5.329  -0.546  -0.942  0.00  0.00    +0.090 A 
BRANCH  24  29
ATOM     29  C   LIG    1       -6.369   1.287   2.088  0.00  0.00    +0.339 C 
ATOM     30  O   LIG    1       -6.134   2.488   2.112  0.00  0.00    -0.245 OA
BRANCH  29  31
ATOM     31  O   LIG    1       -6.992   0.713   3.143  0.00  0.00    -0.477 OA
ATOM     32  H   LIG    1       -7.127   1.467   3.750  0.00  0.00    +0.295 HD
ENDBRANCH  29  31
ENDBRANCH  24  29
ENDBRANCH  22  23
ENDBRANCH   3  22
TORSDOF 9