REMARK  Name = BDB051947
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.264   0.330   1.675  0.00  0.00    +0.250 C 
ATOM      2  N   LIG    1       -0.303   0.515   0.700  0.00  0.00    -0.281 N 
ATOM      3  H   LIG    1       -0.649   0.587  -0.247  0.00  0.00    +0.155 HD
ATOM      4  O   LIG    1       -1.087   0.402   2.884  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  13
ATOM      5  C   LIG    1       -7.321   0.113   0.519  0.00  0.00    +0.113 C 
ATOM      6  C   LIG    1       -6.174   0.597   1.341  0.00  0.00    +0.229 C 
ATOM      7  N   LIG    1       -4.868   0.210   0.955  0.00  0.00    -0.287 N 
ATOM      8  C   LIG    1       -4.410  -0.545  -0.138  0.00  0.00    +0.057 A 
ATOM      9  C   LIG    1       -3.010  -0.652  -0.022  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1       -2.300  -1.430  -0.970  0.00  0.00    +0.011 A 
ATOM     11  C   LIG    1       -2.968  -2.041  -2.029  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1       -4.339  -1.898  -2.157  0.00  0.00    +0.002 A 
ATOM     13  C   LIG    1       -2.601   0.092   1.126  0.00  0.00    +0.063 A 
ATOM     14  C   LIG    1       -5.074  -1.160  -1.222  0.00  0.00    +0.027 A 
ATOM     15  C   LIG    1       -3.756   0.571   1.700  0.00  0.00    +0.108 A 
ATOM     16  O   LIG    1       -6.318   1.312   2.328  0.00  0.00    -0.273 OA
ENDBRANCH   1  13
BRANCH   2  17
ATOM     17  C   LIG    1        1.081   0.715   0.875  0.00  0.00    +0.035 A 
ATOM     18  C   LIG    1        1.733   0.641   2.107  0.00  0.00    +0.038 A 
ATOM     19  C   LIG    1        3.118   0.846   2.186  0.00  0.00    +0.061 A 
ATOM     20  C   LIG    1        3.854   1.122   1.027  0.00  0.00    +0.018 A 
ATOM     21  C   LIG    1        3.218   1.190  -0.218  0.00  0.00    -0.045 A 
ATOM     22  C   LIG    1        1.831   0.987  -0.279  0.00  0.00    +0.027 A 
BRANCH  19  23
ATOM     23  C   LIG    1        3.769   0.754   3.517  0.00  0.00    +0.337 C 
ATOM     24  O   LIG    1        3.223   0.482   4.569  0.00  0.00    -0.245 OA
BRANCH  23  25
ATOM     25  O   LIG    1        5.090   1.007   3.471  0.00  0.00    -0.477 OA
ATOM     26  H   LIG    1        5.370   0.915   4.405  0.00  0.00    +0.295 HD
ENDBRANCH  23  25
ENDBRANCH  19  23
BRANCH  21  27
ATOM     27  C   LIG    1        4.010   1.481  -1.471  0.00  0.00    +0.038 C 
BRANCH  27  28
ATOM     28  C   LIG    1        4.571   0.256  -2.223  0.00  0.00    -0.013 C 
ATOM     29  C   LIG    1        3.476  -0.667  -2.759  0.00  0.00    +0.007 C 
ATOM     30  C   LIG    1        5.582  -0.538  -1.396  0.00  0.00    +0.007 C 
ENDBRANCH  27  28
ENDBRANCH  21  27
ENDBRANCH   2  17
TORSDOF 6