REMARK  Name = BDB044781
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.872  -0.256   0.167  0.00  0.00    +0.270 C 
ATOM      2  N   LIG    1       -0.018  -0.528  -0.858  0.00  0.00    -0.277 N 
ATOM      3  H   LIG    1        0.290  -1.053  -1.671  0.00  0.00    +0.155 HD
ATOM      4  O   LIG    1        0.588   0.375   1.182  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1        4.301  -1.188   0.315  0.00  0.00    +0.228 A 
ATOM      6  O   LIG    1        4.018  -1.825  -0.864  0.00  0.00    -0.443 OA
ATOM      7  C   LIG    1        2.699  -1.564  -1.080  0.00  0.00    +0.230 A 
ATOM      8  C   LIG    1        2.225  -0.788  -0.043  0.00  0.00    +0.164 A 
ATOM      9  N   LIG    1        3.271  -0.559   0.841  0.00  0.00    -0.204 NA
BRANCH   5  15
ATOM     10  C   LIG    1        7.744   0.031   3.691  0.00  0.00    +0.065 C 
ATOM     11  C   LIG    1        7.337  -0.696   2.444  0.00  0.00    +0.039 A 
ATOM     12  N   LIG    1        8.287  -1.416   1.805  0.00  0.00    -0.260 NA
ATOM     13  C   LIG    1        7.924  -2.064   0.678  0.00  0.00    +0.112 A 
ATOM     14  C   LIG    1        6.647  -2.029   0.146  0.00  0.00    +0.033 A 
ATOM     15  C   LIG    1        5.670  -1.283   0.808  0.00  0.00    +0.040 A 
ATOM     16  C   LIG    1        6.029  -0.608   1.980  0.00  0.00    +0.036 A 
ENDBRANCH   5  15
ENDBRANCH   1   8
BRANCH   2  17
ATOM     17  C   LIG    1       -1.347  -0.137  -0.903  0.00  0.00    +0.084 A 
ATOM     18  C   LIG    1       -2.265  -0.416  -1.957  0.00  0.00    +0.168 A 
ATOM     19  N   LIG    1       -3.484   0.104  -1.702  0.00  0.00    -0.164 NA
ATOM     20  N   LIG    1       -3.332   0.700  -0.499  0.00  0.00    -0.266 N 
ATOM     21  C   LIG    1       -2.072   0.582   0.012  0.00  0.00    +0.132 A 
BRANCH  20  22
ATOM     22  C   LIG    1       -4.455   1.385   0.129  0.00  0.00    +0.112 C 
ATOM     23  C   LIG    1       -5.652   0.456   0.336  0.00  0.00    +0.055 C 
ATOM     24  C   LIG    1       -6.783   1.193   1.047  0.00  0.00    +0.162 C 
ATOM     25  O   LIG    1       -6.747   2.607   0.844  0.00  0.00    -0.380 OA
ATOM     26  C   LIG    1       -6.337   2.962  -0.472  0.00  0.00    +0.162 C 
ATOM     27  C   LIG    1       -4.857   2.649  -0.647  0.00  0.00    +0.055 C 
ENDBRANCH  20  22
BRANCH  18  28
ATOM     28  C   LIG    1       -1.971  -1.169  -3.181  0.00  0.00    +0.263 C 
ATOM     29  O   LIG    1       -0.865  -1.648  -3.423  0.00  0.00    -0.269 OA
ATOM     30  N   LIG    1       -3.025  -1.298  -4.039  0.00  0.00    -0.324 N 
ATOM     31  H   LIG    1       -2.917  -1.800  -4.906  0.00  0.00    +0.145 HD
ATOM     32  H   LIG    1       -3.913  -0.881  -3.783  0.00  0.00    +0.145 HD
ENDBRANCH  18  28
ENDBRANCH   2  17
TORSDOF 5