REMARK  Name = BDB022989
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.250   4.077   2.525  0.00  0.00    +0.014 C 
ATOM      2  C   LIG    1        0.715   2.898   2.688  0.00  0.00    +0.037 C 
ATOM      3  C   LIG    1        1.547   2.721   1.450  0.00  0.00    -0.002 A 
ATOM      4  C   LIG    1        1.250   1.762   0.500  0.00  0.00    +0.067 A 
ATOM      5  N   LIG    1        1.987   1.600  -0.622  0.00  0.00    -0.218 NA
ATOM      6  C   LIG    1        3.029   2.419  -0.811  0.00  0.00    +0.216 A 
ATOM      7  N   LIG    1        3.389   3.373   0.054  0.00  0.00    -0.223 NA
ATOM      8  C   LIG    1        0.085   0.815   0.679  0.00  0.00    +0.163 C 
ATOM      9  N   LIG    1       -0.760   1.085   1.841  0.00  0.00    -0.295 N 
ATOM     10  C   LIG    1       -2.046   0.604   2.026  0.00  0.00    +0.220 C 
ATOM     11  O   LIG    1       -2.615   0.734   3.117  0.00  0.00    -0.275 OA
ATOM     12  C   LIG    1        2.638   3.510   1.163  0.00  0.00    +0.120 A 
ATOM     13  C   LIG    1       -0.047   1.602   3.013  0.00  0.00    +0.116 C 
ENDROOT
BRANCH  10  14
ATOM     14  C   LIG    1       -2.840  -0.046   0.887  0.00  0.00    +0.085 C 
ATOM     15  C   LIG    1       -2.261  -1.354   0.309  0.00  0.00    +0.045 C 
ATOM     16  C   LIG    1       -3.259  -1.951  -0.718  0.00  0.00    +0.093 C 
ATOM     17  N   LIG    1       -3.972  -0.945  -1.528  0.00  0.00    -0.305 NA
ATOM     18  C   LIG    1       -4.309  -1.470  -2.848  0.00  0.00    +0.104 C 
ATOM     19  C   LIG    1       -3.269   0.332  -1.608  0.00  0.00    +0.085 C 
ATOM     20  C   LIG    1       -3.196   0.968  -0.216  0.00  0.00    +0.029 C 
BRANCH  15  21
ATOM     21  C   LIG    1       -1.851  -2.411   1.323  0.00  0.00    -0.042 A 
ATOM     22  C   LIG    1       -0.692  -3.172   1.093  0.00  0.00    +0.004 A 
ATOM     23  C   LIG    1       -0.292  -4.159   1.996  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1       -1.048  -4.404   3.140  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -2.205  -3.666   3.376  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1       -2.607  -2.680   2.473  0.00  0.00    +0.004 A 
ENDBRANCH  15  21
ENDBRANCH  10  14
BRANCH   6  27
ATOM     27  N   LIG    1        3.821   2.315  -1.937  0.00  0.00    -0.310 N 
ATOM     28  H   LIG    1        4.665   2.841  -1.736  0.00  0.00    +0.149 HD
BRANCH  27  29
ATOM     29  C   LIG    1        4.026   1.024  -2.588  0.00  0.00    +0.077 C 
ATOM     30  C   LIG    1        4.544  -0.053  -1.634  0.00  0.00    +0.050 C 
ATOM     31  C   LIG    1        4.754  -1.373  -2.371  0.00  0.00    +0.161 C 
ATOM     32  O   LIG    1        3.841  -1.597  -3.445  0.00  0.00    -0.380 OA
ATOM     33  C   LIG    1        2.594  -0.931  -3.279  0.00  0.00    +0.161 C 
ATOM     34  C   LIG    1        2.799   0.572  -3.391  0.00  0.00    +0.050 C 
ENDBRANCH  27  29
ENDBRANCH   6  27
TORSDOF 4