REMARK  Name = BDB046172
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.515   1.685   0.046  0.00  0.00    +0.040 A 
ATOM      2  C   LIG    1       -3.661   0.918  -0.203  0.00  0.00    +0.174 A 
ATOM      3  C   LIG    1       -3.748  -0.455  -0.070  0.00  0.00    +0.049 A 
ATOM      4  C   LIG    1       -5.093  -0.762  -0.440  0.00  0.00    +0.121 A 
ATOM      5  N   LIG    1       -5.765   0.360  -0.747  0.00  0.00    -0.077 NA
ATOM      6  C   LIG    1       -2.612  -1.154   0.371  0.00  0.00    +0.017 A 
ATOM      7  C   LIG    1       -1.440  -0.432   0.645  0.00  0.00    +0.047 A 
ATOM      8  O   LIG    1       -4.867   1.399  -0.608  0.00  0.00    -0.354 OA
ATOM      9  C   LIG    1       -1.385   0.960   0.489  0.00  0.00    +0.127 A 
ENDROOT
BRANCH   4  10
ATOM     10  C   LIG    1       -5.748  -2.067  -0.497  0.00  0.00    +0.004 A 
ATOM     11  C   LIG    1       -7.064  -2.216  -0.036  0.00  0.00    +0.010 A 
ATOM     12  C   LIG    1       -7.697  -3.460  -0.082  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -7.022  -4.567  -0.594  0.00  0.00    +0.000 A 
ATOM     14  C   LIG    1       -5.718  -4.430  -1.066  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1       -5.084  -3.185  -1.021  0.00  0.00    +0.010 A 
ENDBRANCH   4  10
BRANCH   1  16
ATOM     16  C   LIG    1       -2.502   3.184  -0.110  0.00  0.00    +0.042 C 
BRANCH  16  18
ATOM     17  C   LIG    1       -2.792   5.404   1.048  0.00  0.00    +0.004 C 
ATOM     18  C   LIG    1       -2.797   3.892   1.214  0.00  0.00    +0.001 C 
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   9  19
ATOM     19  O   LIG    1       -0.273   1.723   0.747  0.00  0.00    -0.488 OA
BRANCH  19  20
ATOM     20  C   LIG    1        0.904   1.058   1.203  0.00  0.00    +0.270 C 
BRANCH  20  21
ATOM     21  C   LIG    1        1.991   2.107   1.430  0.00  0.00    +0.270 C 
BRANCH  21  22
ATOM     22  O   LIG    1        3.204   1.508   1.884  0.00  0.00    -0.489 OA
BRANCH  22  23
ATOM     23  C   LIG    1        4.089   1.036   0.956  0.00  0.00    +0.121 A 
ATOM     24  C   LIG    1        5.255   0.488   1.497  0.00  0.00    +0.046 A 
ATOM     25  C   LIG    1        6.249  -0.039   0.670  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1        6.092  -0.025  -0.719  0.00  0.00    -0.047 A 
ATOM     27  C   LIG    1        4.921   0.520  -1.260  0.00  0.00    +0.007 A 
ATOM     28  C   LIG    1        3.927   1.049  -0.428  0.00  0.00    +0.046 A 
BRANCH  26  29
ATOM     29  C   LIG    1        7.156  -0.608  -1.619  0.00  0.00    +0.046 C 
BRANCH  29  30
ATOM     30  C   LIG    1        6.843  -2.037  -2.056  0.00  0.00    +0.125 C 
BRANCH  30  31
ATOM     31  C   LIG    1        7.049  -3.027  -0.944  0.00  0.00    +0.305 C 
ATOM     32  O   LIG    1        7.844  -2.949  -0.023  0.00  0.00    -0.251 OA
BRANCH  31  33
ATOM     33  O   LIG    1        6.270  -4.119  -1.083  0.00  0.00    -0.481 OA
ATOM     34  H   LIG    1        6.509  -4.679  -0.315  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  26  29
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   9  19
TORSDOF 12