REMARK  Name = BDB046170
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.272   0.421  -1.701  0.00  0.00    +0.040 A 
ATOM      2  C   LIG    1       -3.547   0.405  -1.119  0.00  0.00    +0.174 A 
ATOM      3  C   LIG    1       -3.925  -0.368  -0.035  0.00  0.00    +0.049 A 
ATOM      4  C   LIG    1       -5.297  -0.031   0.181  0.00  0.00    +0.121 A 
ATOM      5  N   LIG    1       -5.698   0.895  -0.708  0.00  0.00    -0.077 NA
ATOM      6  C   LIG    1       -2.959  -1.198   0.559  0.00  0.00    +0.017 A 
ATOM      7  C   LIG    1       -1.667  -1.223   0.015  0.00  0.00    +0.047 A 
ATOM      8  O   LIG    1       -4.610   1.152  -1.519  0.00  0.00    -0.354 OA
ATOM      9  C   LIG    1       -1.332  -0.446  -1.102  0.00  0.00    +0.127 A 
ENDROOT
BRANCH   4  10
ATOM     10  C   LIG    1       -6.218  -0.536   1.201  0.00  0.00    +0.004 A 
ATOM     11  C   LIG    1       -7.130   0.333   1.818  0.00  0.00    +0.010 A 
ATOM     12  C   LIG    1       -8.003  -0.134   2.801  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -7.979  -1.476   3.173  0.00  0.00    +0.000 A 
ATOM     14  C   LIG    1       -7.089  -2.354   2.556  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1       -6.214  -1.887   1.573  0.00  0.00    +0.010 A 
ENDBRANCH   4  10
BRANCH   1  16
ATOM     16  C   LIG    1       -1.933   1.306  -2.873  0.00  0.00    +0.042 C 
BRANCH  16  18
ATOM     17  C   LIG    1       -0.368   2.930  -1.674  0.00  0.00    +0.004 C 
ATOM     18  C   LIG    1       -1.644   2.759  -2.485  0.00  0.00    +0.001 C 
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   9  19
ATOM     19  O   LIG    1       -0.070  -0.426  -1.642  0.00  0.00    -0.491 OA
BRANCH  19  20
ATOM     20  C   LIG    1        0.663  -1.651  -1.577  0.00  0.00    +0.232 C 
BRANCH  20  21
ATOM     21  C   LIG    1        1.848  -1.555  -2.535  0.00  0.00    +0.082 C 
BRANCH  21  22
ATOM     22  C   LIG    1        2.843  -0.470  -2.124  0.00  0.00    +0.232 C 
BRANCH  22  23
ATOM     23  O   LIG    1        3.415  -0.833  -0.865  0.00  0.00    -0.492 OA
BRANCH  23  24
ATOM     24  C   LIG    1        4.475  -0.077  -0.447  0.00  0.00    +0.121 A 
ATOM     25  C   LIG    1        5.280  -0.674   0.527  0.00  0.00    +0.049 A 
ATOM     26  C   LIG    1        6.414  -0.016   1.030  0.00  0.00    -0.033 A 
ATOM     27  C   LIG    1        6.715   1.269   0.560  0.00  0.00    +0.004 A 
ATOM     28  C   LIG    1        5.901   1.877  -0.396  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1        4.783   1.207  -0.899  0.00  0.00    +0.045 A 
BRANCH  26  30
ATOM     30  C   LIG    1        7.287  -0.676   2.071  0.00  0.00    +0.155 C 
BRANCH  30  31
ATOM     31  C   LIG    1        7.020  -0.213   3.482  0.00  0.00    +0.309 C 
ATOM     32  O   LIG    1        6.402   0.770   3.853  0.00  0.00    -0.251 OA
BRANCH  31  33
ATOM     33  O   LIG    1        7.614  -1.017   4.392  0.00  0.00    -0.480 OA
ATOM     34  H   LIG    1        7.385  -0.604   5.252  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH  26  30
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   9  19
TORSDOF 12