REMARK  Name = BDB044831
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.329  -1.311  -1.056  0.00  0.00    -0.041 A 
ATOM      2  C   LIG    1       -1.188  -1.684   0.293  0.00  0.00    +0.031 A 
ATOM      3  C   LIG    1        0.052  -1.505   0.918  0.00  0.00    +0.067 A 
ATOM      4  C   LIG    1        1.165  -0.983   0.271  0.00  0.00    +0.027 A 
ATOM      5  C   LIG    1        2.192  -0.965   1.267  0.00  0.00    +0.093 A 
ATOM      6  N   LIG    1        1.753  -1.475   2.427  0.00  0.00    -0.173 NA
ATOM      7  C   LIG    1        1.040  -0.648  -1.090  0.00  0.00    +0.012 A 
ATOM      8  N   LIG    1        0.467  -1.773   2.191  0.00  0.00    -0.276 N 
ATOM      9  H   LIG    1       -0.080  -2.168   2.947  0.00  0.00    +0.189 HD
ATOM     10  C   LIG    1       -0.199  -0.817  -1.728  0.00  0.00    +0.005 A 
ENDROOT
BRANCH   1  14
ATOM     11  O   LIG    1       -5.573  -2.321  -2.095  0.00  0.00    -0.274 OA
ATOM     12  C   LIG    1       -5.229  -1.440  -1.326  0.00  0.00    +0.228 C 
ATOM     13  C   LIG    1       -3.896  -0.726  -1.354  0.00  0.00    +0.081 C 
ATOM     14  C   LIG    1       -2.652  -1.487  -1.766  0.00  0.00    +0.040 C 
ATOM     15  C   LIG    1       -3.213  -0.390  -2.648  0.00  0.00    +0.031 C 
ATOM     16  C   LIG    1       -3.992   0.268  -0.231  0.00  0.00    -0.011 A 
ATOM     17  C   LIG    1       -5.247   0.104   0.378  0.00  0.00    +0.038 A 
ATOM     18  C   LIG    1       -5.678   0.857   1.451  0.00  0.00    +0.023 A 
ATOM     19  C   LIG    1       -4.805   1.830   1.937  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1       -3.546   2.025   1.342  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1       -3.137   1.247   0.252  0.00  0.00    +0.006 A 
ATOM     22  N   LIG    1       -5.955  -0.906  -0.277  0.00  0.00    -0.284 N 
ATOM     23  H   LIG    1       -6.889  -1.211  -0.050  0.00  0.00    +0.155 HD
ENDBRANCH   1  14
BRANCH   5  24
ATOM     24  C   LIG    1        3.545  -0.512   1.131  0.00  0.00    +0.031 C 
ATOM     25  C   LIG    1        3.983   0.476   0.333  0.00  0.00    +0.010 C 
BRANCH  25  26
ATOM     26  C   LIG    1        5.387   0.906   0.259  0.00  0.00    -0.022 A 
ATOM     27  C   LIG    1        6.197   1.010   1.391  0.00  0.00    +0.027 A 
ATOM     28  C   LIG    1        7.500   1.455   1.236  0.00  0.00    +0.111 A 
ATOM     29  N   LIG    1        8.038   1.806   0.049  0.00  0.00    -0.263 NA
ATOM     30  C   LIG    1        7.234   1.712  -1.030  0.00  0.00    +0.111 A 
ATOM     31  C   LIG    1        5.918   1.281  -0.976  0.00  0.00    +0.027 A 
ENDBRANCH  25  26
ENDBRANCH   5  24
TORSDOF 3