REMARK  Name = BDB049812
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.144  -0.509  -1.372  0.00  0.00    +0.195 A 
ATOM      2  N   LIG    1       -2.158  -0.619  -2.294  0.00  0.00    -0.334 N 
ATOM      3  H   LIG    1       -2.014  -0.647  -3.295  0.00  0.00    +0.168 HD
ATOM      4  C   LIG    1       -3.355  -0.689  -1.633  0.00  0.00    +0.067 A 
ATOM      5  C   LIG    1       -3.011  -0.653  -0.284  0.00  0.00    +0.102 A 
ATOM      6  C   LIG    1       -4.034  -0.721   0.683  0.00  0.00    +0.064 A 
ATOM      7  C   LIG    1       -5.367  -0.813   0.242  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1       -5.676  -0.844  -1.121  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1       -4.671  -0.785  -2.091  0.00  0.00    +0.028 A 
ATOM     10  N   LIG    1       -1.636  -0.556  -0.145  0.00  0.00    -0.223 NA
ENDROOT
BRANCH   1  17
ATOM     11  C   LIG    1        3.644   0.011  -0.076  0.00  0.00    +0.071 C 
ATOM     12  N   LIG    1        3.051  -0.381   1.224  0.00  0.00    -0.310 NA
ATOM     13  H   LIG    1        2.760  -1.357   1.129  0.00  0.00    +0.122 HD
ATOM     14  C   LIG    1        1.832   0.394   1.532  0.00  0.00    +0.100 C 
ATOM     15  C   LIG    1        0.983   0.809   0.316  0.00  0.00    +0.123 C 
ATOM     16  N   LIG    1        1.226  -0.064  -0.833  0.00  0.00    -0.292 N 
ATOM     17  C   LIG    1        0.257  -0.442  -1.765  0.00  0.00    +0.282 C 
ATOM     18  O   LIG    1        0.582  -0.741  -2.917  0.00  0.00    -0.267 OA
ATOM     19  C   LIG    1        2.631  -0.155  -1.246  0.00  0.00    +0.126 C 
BRANCH  11  21
ATOM     20  C   LIG    1        5.183   1.747  -1.162  0.00  0.00    +0.005 C 
ATOM     21  C   LIG    1        4.278   1.415   0.019  0.00  0.00    +0.017 C 
ENDBRANCH  11  21
ENDBRANCH   1  17
BRANCH   6  22
ATOM     22  C   LIG    1       -3.751  -0.702   2.137  0.00  0.00    +0.244 C 
ATOM     23  O   LIG    1       -4.652  -0.730   2.967  0.00  0.00    -0.270 OA
ATOM     24  N   LIG    1       -2.442  -0.662   2.524  0.00  0.00    -0.325 N 
ATOM     25  H   LIG    1       -2.226  -0.709   3.509  0.00  0.00    +0.145 HD
ATOM     26  H   LIG    1       -1.693  -0.702   1.838  0.00  0.00    +0.145 HD
ENDBRANCH   6  22
TORSDOF 3