REMARK  Name = BDB021939
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.527   0.224   0.444  0.00  0.00    -0.269 N 
ATOM      2  H   LIG    1        1.732  -0.587  -0.134  0.00  0.00    +0.156 HD
ATOM      3  C   LIG    1        0.193   0.544   0.545  0.00  0.00    +0.307 C 
ATOM      4  N   LIG    1       -0.679  -0.542   0.358  0.00  0.00    -0.280 N 
ATOM      5  O   LIG    1       -0.219   1.682   0.751  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1       -2.115  -0.268   0.109  0.00  0.00    +0.081 C 
ATOM      7  C   LIG    1       -2.847   0.315   1.322  0.00  0.00    +0.041 C 
ATOM      8  C   LIG    1       -4.337   0.463   1.030  0.00  0.00    +0.109 C 
ATOM      9  N   LIG    1       -4.604   1.182  -0.217  0.00  0.00    -0.302 N 
ATOM     10  C   LIG    1       -5.808   1.845  -0.454  0.00  0.00    +0.212 C 
ATOM     11  O   LIG    1       -6.197   2.144  -1.583  0.00  0.00    -0.276 OA
ATOM     12  C   LIG    1       -6.643   2.207   0.750  0.00  0.00    +0.109 C 
ATOM     13  C   LIG    1       -3.853   0.745  -1.394  0.00  0.00    +0.109 C 
ATOM     14  C   LIG    1       -2.358   0.613  -1.124  0.00  0.00    +0.041 C 
ENDBRANCH   4   6
BRANCH   1  16
ATOM     15  C   LIG    1        3.936   0.658   0.275  0.00  0.00    +0.080 A 
ATOM     16  C   LIG    1        2.651   1.043   0.727  0.00  0.00    +0.049 A 
ATOM     17  C   LIG    1        2.528   2.217   1.483  0.00  0.00    +0.024 A 
ATOM     18  C   LIG    1        3.643   3.010   1.771  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1        4.902   2.638   1.315  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1        5.050   1.466   0.573  0.00  0.00    +0.017 A 
BRANCH  15  21
ATOM     21  C   LIG    1        4.116  -0.598  -0.519  0.00  0.00    +0.341 C 
ATOM     22  O   LIG    1        3.203  -1.371  -0.775  0.00  0.00    -0.245 OA
BRANCH  21  23
ATOM     23  O   LIG    1        5.406  -0.749  -0.910  0.00  0.00    -0.461 OA
BRANCH  23  25
ATOM     24  C   LIG    1        5.434  -1.650  -3.158  0.00  0.00    +0.048 C 
ATOM     25  C   LIG    1        5.695  -1.921  -1.688  0.00  0.00    +0.229 C 
ENDBRANCH  23  25
ENDBRANCH  21  23
ENDBRANCH  15  21
ENDBRANCH   1  16
BRANCH   4  26
ATOM     26  C   LIG    1       -0.244  -1.960   0.443  0.00  0.00    +0.072 C 
ATOM     27  C   LIG    1       -0.217  -2.607  -0.942  0.00  0.00    +0.028 C 
ATOM     28  C   LIG    1       -1.074  -2.787   1.432  0.00  0.00    +0.028 C 
ENDBRANCH   4  26
TORSDOF 6