REMARK  Name = BDB044683
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.491   0.102   2.710  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1        0.422  -0.056   1.661  0.00  0.00    -0.046 A 
ATOM      3  C   LIG    1        0.590  -0.917   0.562  0.00  0.00    -0.032 A 
ATOM      4  C   LIG    1       -0.458  -0.958  -0.382  0.00  0.00    +0.009 A 
ATOM      5  C   LIG    1       -1.649  -0.204  -0.274  0.00  0.00    -0.038 A 
ATOM      6  C   LIG    1       -2.727  -0.347  -1.357  0.00  0.00    -0.010 C 
ATOM      7  C   LIG    1       -4.067   0.279  -0.912  0.00  0.00    +0.012 C 
ATOM      8  C   LIG    1       -3.873   1.645  -0.277  0.00  0.00    +0.012 C 
ATOM      9  C   LIG    1       -3.018   1.569   1.008  0.00  0.00    -0.010 C 
ATOM     10  C   LIG    1       -3.862   0.992   2.167  0.00  0.00    +0.016 C 
ATOM     11  C   LIG    1       -2.635   3.026   1.364  0.00  0.00    +0.016 C 
ATOM     12  C   LIG    1       -2.228   0.340  -2.647  0.00  0.00    +0.016 C 
ATOM     13  C   LIG    1       -3.025  -1.831  -1.680  0.00  0.00    +0.016 C 
ATOM     14  C   LIG    1       -1.781   0.683   0.812  0.00  0.00    -0.038 A 
ATOM     15  C   LIG    1       -0.744   0.724   1.767  0.00  0.00    +0.008 A 
ENDROOT
BRANCH   3  16
ATOM     16  C   LIG    1        1.854  -1.766   0.347  0.00  0.00    +0.038 C 
ATOM     17  C   LIG    1        1.692  -3.221  -0.105  0.00  0.00    +0.019 C 
ATOM     18  C   LIG    1        2.088  -2.935   1.304  0.00  0.00    +0.019 C 
BRANCH  16  19
ATOM     19  C   LIG    1        3.078  -1.014  -0.195  0.00  0.00    +0.052 A 
ATOM     20  N   LIG    1        4.158  -0.840   0.616  0.00  0.00    -0.258 NA
ATOM     21  C   LIG    1        5.234  -0.173   0.129  0.00  0.00    +0.126 A 
ATOM     22  C   LIG    1        5.289   0.366  -1.144  0.00  0.00    +0.077 A 
ATOM     23  C   LIG    1        4.199   0.174  -1.987  0.00  0.00    +0.018 A 
ATOM     24  C   LIG    1        3.088  -0.520  -1.506  0.00  0.00    +0.025 A 
BRANCH  22  25
ATOM     25  C   LIG    1        6.507   1.082  -1.557  0.00  0.00    +0.338 C 
ATOM     26  O   LIG    1        7.623   0.749  -1.201  0.00  0.00    -0.245 OA
BRANCH  25  27
ATOM     27  O   LIG    1        6.260   2.158  -2.333  0.00  0.00    -0.477 OA
ATOM     28  H   LIG    1        5.322   2.421  -2.394  0.00  0.00    +0.295 HD
ENDBRANCH  25  27
ENDBRANCH  22  25
ENDBRANCH  16  19
ENDBRANCH   3  16
TORSDOF 4