REMARK  Name = BDB049962
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.147   1.761  -1.338  0.00  0.00    +0.267 C 
ATOM      2  N   LIG    1       -0.221   1.735  -1.093  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1       -0.956   0.830  -0.216  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1       -2.357   1.454  -0.097  0.00  0.00    +0.092 C 
ATOM      5  C   LIG    1       -2.492   2.244  -1.397  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1       -1.085   2.776  -1.611  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1        1.640   2.686  -1.990  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1        3.843  -0.499  -0.283  0.00  0.00    +0.039 A 
ATOM      9  N   LIG    1        2.687  -1.141   0.060  0.00  0.00    -0.281 N 
ATOM     10  H   LIG    1        2.586  -2.044   0.513  0.00  0.00    +0.189 HD
ATOM     11  N   LIG    1        1.573  -0.468  -0.260  0.00  0.00    -0.169 NA
ATOM     12  C   LIG    1        2.012   0.678  -0.816  0.00  0.00    +0.147 A 
ATOM     13  C   LIG    1        3.436   0.683  -0.859  0.00  0.00    +0.057 A 
BRANCH   8  15
ATOM     14  C   LIG    1        5.471  -1.251   1.458  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1        5.209  -1.060  -0.036  0.00  0.00    +0.031 C 
ATOM     16  C   LIG    1        5.420  -2.369  -0.798  0.00  0.00    +0.014 C 
ENDBRANCH   8  15
ENDBRANCH   1  12
BRANCH   4  17
ATOM     17  N   LIG    1       -3.420   0.487   0.079  0.00  0.00    -0.311 N 
ATOM     18  H   LIG    1       -3.845   0.065  -0.736  0.00  0.00    +0.149 HD
ATOM     19  C   LIG    1       -3.615  -0.129   1.291  0.00  0.00    +0.216 C 
ATOM     20  O   LIG    1       -3.007   0.137   2.317  0.00  0.00    -0.276 OA
BRANCH  19  21
ATOM     21  C   LIG    1       -4.620  -1.219   1.266  0.00  0.00    +0.075 C 
ATOM     22  C   LIG    1       -5.834  -1.130   2.162  0.00  0.00    +0.013 C 
ATOM     23  C   LIG    1       -5.996  -1.013   0.676  0.00  0.00    +0.013 C 
ENDBRANCH  19  21
ENDBRANCH   4  17
TORSDOF 4