REMARK  Name = BDB002821
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.771   1.729  -1.024  0.00  0.00    +0.128 A 
ATOM      2  N   LIG    1       -1.905   0.973  -0.798  0.00  0.00    -0.322 N 
ATOM      3  C   LIG    1       -2.979   1.836  -0.704  0.00  0.00    +0.069 A 
ATOM      4  C   LIG    1       -2.412   3.101  -0.816  0.00  0.00    +0.089 A 
ATOM      5  C   LIG    1       -3.232   4.237  -0.740  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1       -4.609   4.066  -0.558  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1       -5.159   2.788  -0.454  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1       -4.356   1.643  -0.525  0.00  0.00    +0.028 A 
ATOM      9  N   LIG    1       -1.058   3.018  -1.005  0.00  0.00    -0.231 NA
ENDROOT
BRANCH   1  10
ATOM     10  C   LIG    1        0.595   1.158  -1.288  0.00  0.00    +0.176 C 
BRANCH  10  11
ATOM     11  N   LIG    1        1.079   0.252  -0.254  0.00  0.00    -0.337 N 
ATOM     12  H   LIG    1        0.857   0.592   0.681  0.00  0.00    +0.147 HD
BRANCH  11  16
ATOM     13  C   LIG    1        4.859  -1.623  -0.363  0.00  0.00    +0.059 A 
ATOM     14  C   LIG    1        4.101  -1.588   0.809  0.00  0.00    +0.017 A 
ATOM     15  C   LIG    1        2.859  -0.944   0.819  0.00  0.00    +0.024 A 
ATOM     16  C   LIG    1        2.357  -0.300  -0.322  0.00  0.00    +0.027 A 
ATOM     17  C   LIG    1        3.112  -0.377  -1.497  0.00  0.00    +0.024 A 
ATOM     18  C   LIG    1        4.359  -1.019  -1.519  0.00  0.00    +0.017 A 
BRANCH  13  20
ATOM     19  O   LIG    1        6.660  -2.878   0.625  0.00  0.00    -0.245 OA
ATOM     20  C   LIG    1        6.169  -2.317  -0.337  0.00  0.00    +0.337 C 
BRANCH  20  21
ATOM     21  O   LIG    1        6.805  -2.276  -1.521  0.00  0.00    -0.477 OA
ATOM     22  H   LIG    1        7.640  -2.762  -1.353  0.00  0.00    +0.295 HD
ENDBRANCH  20  21
ENDBRANCH  13  20
ENDBRANCH  11  16
ENDBRANCH  10  11
ENDBRANCH   1  10
BRANCH   2  23
ATOM     23  C   LIG    1       -1.987  -0.483  -0.748  0.00  0.00    +0.158 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -1.724  -1.062   0.625  0.00  0.00    -0.028 A 
ATOM     25  C   LIG    1       -0.910  -2.201   0.744  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1       -0.666  -2.782   1.990  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1       -1.242  -2.242   3.135  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1       -2.065  -1.123   3.034  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1       -2.310  -0.540   1.788  0.00  0.00    +0.005 A 
ENDBRANCH  23  24
ENDBRANCH   2  23
TORSDOF 7