REMARK  Name = BDB012778
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.544   0.838   1.708  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1        0.431   1.942   0.878  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1       -0.490   2.129  -0.240  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1        0.197   3.140  -1.171  0.00  0.00    +0.095 C 
ATOM      5  C   LIG    1        1.121   3.913  -0.230  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1        1.534   2.885   0.809  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1        1.531   0.702   2.433  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1       -2.252  -1.528   1.577  0.00  0.00    +0.066 A 
ATOM      9  N   LIG    1       -1.244  -2.298   2.000  0.00  0.00    -0.178 NA
ATOM     10  N   LIG    1       -0.209  -1.448   2.103  0.00  0.00    -0.272 N 
ATOM     11  H   LIG    1        0.685  -1.795   2.440  0.00  0.00    +0.189 HD
ATOM     12  C   LIG    1       -0.485  -0.170   1.694  0.00  0.00    +0.121 A 
ATOM     13  C   LIG    1       -1.830  -0.189   1.384  0.00  0.00    +0.057 A 
BRANCH   8  15
ATOM     14  C   LIG    1       -4.059  -2.015  -0.090  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1       -3.618  -2.119   1.371  0.00  0.00    +0.033 C 
ATOM     16  C   LIG    1       -4.656  -1.474   2.292  0.00  0.00    +0.014 C 
ENDBRANCH   8  15
ENDBRANCH   1  12
BRANCH   4  17
ATOM     17  N   LIG    1        0.897   2.603  -2.338  0.00  0.00    -0.276 N 
ATOM     18  H   LIG    1        0.984   3.210  -3.144  0.00  0.00    +0.152 HD
ATOM     19  C   LIG    1        1.673   1.485  -2.482  0.00  0.00    +0.406 C 
ATOM     20  O   LIG    1        2.302   1.307  -3.519  0.00  0.00    -0.226 OA
BRANCH  19  21
ATOM     21  O   LIG    1        1.633   0.632  -1.397  0.00  0.00    -0.412 OA
BRANCH  21  22
ATOM     22  C   LIG    1        2.358  -0.566  -1.471  0.00  0.00    +0.133 A 
ATOM     23  C   LIG    1        3.738  -0.575  -1.663  0.00  0.00    +0.046 A 
ATOM     24  C   LIG    1        4.417  -1.793  -1.658  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1        3.719  -2.984  -1.444  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1        2.339  -2.961  -1.232  0.00  0.00    +0.004 A 
ATOM     27  C   LIG    1        1.654  -1.747  -1.240  0.00  0.00    +0.046 A 
ENDBRANCH  21  22
ENDBRANCH  19  21
ENDBRANCH   4  17
TORSDOF 5