REMARK  Name = BDB022961
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.565  -1.076  -1.753  0.00  0.00    +0.035 C 
ATOM      2  C   LIG    1        0.913  -0.187  -0.682  0.00  0.00    +0.122 C 
ATOM      3  N   LIG    1       -0.452  -0.681  -0.353  0.00  0.00    -0.292 N 
ATOM      4  C   LIG    1       -1.441  -0.411  -1.297  0.00  0.00    +0.220 C 
ATOM      5  O   LIG    1       -1.159   0.197  -2.337  0.00  0.00    -0.275 OA
ATOM      6  C   LIG    1       -0.690  -1.101   1.031  0.00  0.00    +0.116 C 
ATOM      7  C   LIG    1        0.505  -1.848   1.651  0.00  0.00    +0.037 C 
ATOM      8  C   LIG    1        0.128  -2.338   3.052  0.00  0.00    +0.014 C 
ATOM      9  C   LIG    1        1.696  -0.933   1.602  0.00  0.00    -0.002 A 
ATOM     10  C   LIG    1        2.680  -0.836   2.560  0.00  0.00    +0.120 A 
ATOM     11  N   LIG    1        3.725   0.008   2.480  0.00  0.00    -0.223 NA
ATOM     12  C   LIG    1        3.794   0.792   1.400  0.00  0.00    +0.216 A 
ATOM     13  N   LIG    1        2.907   0.755   0.400  0.00  0.00    -0.217 NA
ATOM     14  C   LIG    1        1.870  -0.106   0.504  0.00  0.00    +0.070 A 
ENDROOT
BRANCH   4  15
ATOM     15  C   LIG    1       -2.881  -0.910  -1.137  0.00  0.00    +0.085 C 
ATOM     16  C   LIG    1       -3.667  -0.287   0.038  0.00  0.00    +0.045 C 
ATOM     17  C   LIG    1       -4.681  -1.298   0.638  0.00  0.00    +0.093 C 
ATOM     18  N   LIG    1       -5.331  -2.109  -0.395  0.00  0.00    -0.305 NA
ATOM     19  C   LIG    1       -6.439  -2.894   0.140  0.00  0.00    +0.104 C 
ATOM     20  C   LIG    1       -4.402  -2.941  -1.166  0.00  0.00    +0.085 C 
ATOM     21  C   LIG    1       -2.954  -2.441  -1.165  0.00  0.00    +0.029 C 
BRANCH  16  22
ATOM     22  C   LIG    1       -4.274   1.056  -0.365  0.00  0.00    -0.042 A 
ATOM     23  C   LIG    1       -5.515   1.154  -1.010  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1       -6.033   2.399  -1.378  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -5.313   3.561  -1.115  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1       -4.073   3.481  -0.489  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1       -3.555   2.237  -0.119  0.00  0.00    +0.004 A 
ENDBRANCH  16  22
ENDBRANCH   4  15
BRANCH  12  28
ATOM     28  N   LIG    1        4.874   1.655   1.357  0.00  0.00    -0.310 N 
ATOM     29  H   LIG    1        5.544   1.313   2.037  0.00  0.00    +0.149 HD
BRANCH  28  30
ATOM     30  C   LIG    1        5.399   2.001   0.039  0.00  0.00    +0.077 C 
ATOM     31  C   LIG    1        6.104   0.797  -0.603  0.00  0.00    +0.050 C 
ATOM     32  C   LIG    1        7.179   1.273  -1.564  0.00  0.00    +0.161 C 
ATOM     33  O   LIG    1        8.207   2.020  -0.913  0.00  0.00    -0.380 OA
ATOM     34  C   LIG    1        7.798   2.733   0.254  0.00  0.00    +0.161 C 
ATOM     35  C   LIG    1        6.353   3.199   0.181  0.00  0.00    +0.050 C 
ENDBRANCH  28  30
ENDBRANCH  12  28
TORSDOF 4