REMARK  Name = BDB045968
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -4.728   0.556   2.320  0.00  0.00    +0.049 A 
ATOM      2  C   LIG    1       -3.631   0.548   1.466  0.00  0.00    +0.054 A 
ATOM      3  C   LIG    1       -2.707  -0.521   1.040  0.00  0.00    +0.248 C 
ATOM      4  N   LIG    1       -1.827   0.020   0.111  0.00  0.00    -0.290 N 
ATOM      5  C   LIG    1       -1.992   1.454  -0.019  0.00  0.00    +0.144 C 
ATOM      6  O   LIG    1       -2.709  -1.669   1.446  0.00  0.00    -0.270 OA
ATOM      7  C   LIG    1       -3.191   1.721   0.828  0.00  0.00    -0.017 A 
ATOM      8  C   LIG    1       -3.825   2.938   1.023  0.00  0.00    +0.006 A 
ATOM      9  C   LIG    1       -4.924   2.973   1.875  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -5.366   1.801   2.512  0.00  0.00    +0.014 A 
ENDROOT
BRANCH   4  11
ATOM     11  C   LIG    1       -0.648  -0.703  -0.376  0.00  0.00    +0.079 C 
ATOM     12  C   LIG    1       -0.263  -0.355  -1.821  0.00  0.00    +0.038 C 
ATOM     13  C   LIG    1        0.907   0.624  -1.875  0.00  0.00    +0.086 C 
ATOM     14  N   LIG    1        2.118   0.154  -1.188  0.00  0.00    -0.297 NA
ATOM     15  C   LIG    1        1.850  -0.830  -0.123  0.00  0.00    +0.086 C 
ATOM     16  C   LIG    1        0.533  -0.550   0.594  0.00  0.00    +0.038 C 
BRANCH  14  17
ATOM     17  C   LIG    1        3.115  -0.370  -2.150  0.00  0.00    +0.139 C 
BRANCH  17  18
ATOM     18  C   LIG    1        4.470  -0.687  -1.538  0.00  0.00    +0.055 A 
ATOM     19  N   LIG    1        4.870  -1.985  -1.544  0.00  0.00    -0.259 NA
ATOM     20  C   LIG    1        6.071  -2.265  -0.993  0.00  0.00    +0.111 A 
ATOM     21  C   LIG    1        6.904  -1.312  -0.431  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1        6.481   0.011  -0.431  0.00  0.00    +0.003 A 
ATOM     23  C   LIG    1        5.248   0.332  -0.990  0.00  0.00    +0.024 A 
ENDBRANCH  17  18
ENDBRANCH  14  17
ENDBRANCH   4  11
BRANCH   1  27
ATOM     24  N   LIG    1       -4.882  -1.863   2.813  0.00  0.00    -0.325 N 
ATOM     25  H   LIG    1       -5.247  -2.601   3.397  0.00  0.00    +0.145 HD
ATOM     26  H   LIG    1       -4.042  -2.075   2.277  0.00  0.00    +0.145 HD
ATOM     27  C   LIG    1       -5.319  -0.598   3.056  0.00  0.00    +0.242 C 
ATOM     28  O   LIG    1       -6.213  -0.423   3.880  0.00  0.00    -0.270 OA
ENDBRANCH   1  27
TORSDOF 4