REMARK  Name = BDB021987
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.075   0.820   1.144  0.00  0.00    -0.252 OA
ATOM      2  C   LIG    1       -1.409  -0.357   1.260  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1       -0.474  -1.400   1.264  0.00  0.00    -0.275 N 
ATOM      4  N   LIG    1       -2.716  -0.764   1.420  0.00  0.00    -0.269 N 
ATOM      5  H   LIG    1       -2.840  -1.579   1.999  0.00  0.00    +0.156 HD
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1       -3.876   0.011   1.206  0.00  0.00    +0.038 A 
ATOM      7  C   LIG    1       -3.882   1.202   0.474  0.00  0.00    +0.072 A 
ATOM      8  C   LIG    1       -5.078   1.896   0.274  0.00  0.00    +0.164 A 
ATOM      9  O   LIG    1       -5.005   3.045  -0.474  0.00  0.00    -0.485 OA
ATOM     10  C   LIG    1       -6.303   3.481  -0.893  0.00  0.00    +0.270 C 
ATOM     11  C   LIG    1       -7.288   3.419   0.262  0.00  0.00    +0.270 C 
ATOM     12  O   LIG    1       -7.472   2.067   0.697  0.00  0.00    -0.485 OA
ATOM     13  C   LIG    1       -6.270   1.419   0.824  0.00  0.00    +0.162 A 
ATOM     14  C   LIG    1       -6.277   0.222   1.532  0.00  0.00    +0.051 A 
ATOM     15  C   LIG    1       -5.083  -0.482   1.719  0.00  0.00    +0.027 A 
ENDBRANCH   4   6
BRANCH   3  16
ATOM     16  C   LIG    1        0.970  -1.066   1.212  0.00  0.00    +0.080 C 
ATOM     17  C   LIG    1        1.434  -0.254   2.427  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        2.951  -0.030   2.397  0.00  0.00    +0.086 C 
ATOM     19  N   LIG    1        3.521   0.052   1.042  0.00  0.00    -0.298 NA
ATOM     20  C   LIG    1        2.551   0.593   0.086  0.00  0.00    +0.086 C 
ATOM     21  C   LIG    1        1.408  -0.407  -0.109  0.00  0.00    +0.038 C 
BRANCH  19  22
ATOM     22  C   LIG    1        4.782   0.810   1.058  0.00  0.00    +0.119 C 
BRANCH  22  23
ATOM     23  C   LIG    1        5.608   0.635  -0.200  0.00  0.00    -0.033 A 
ATOM     24  C   LIG    1        6.049   1.752  -0.924  0.00  0.00    +0.005 A 
ATOM     25  C   LIG    1        6.827   1.589  -2.072  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1        7.176   0.311  -2.505  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1        6.748  -0.806  -1.791  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1        5.971  -0.645  -0.643  0.00  0.00    +0.005 A 
ENDBRANCH  22  23
ENDBRANCH  19  22
ENDBRANCH   3  16
BRANCH   3  29
ATOM     29  C   LIG    1       -0.823  -2.780   0.899  0.00  0.00    +0.183 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -0.778  -2.960  -0.577  0.00  0.00    +0.122 A 
ATOM     31  O   LIG    1        0.135  -3.857  -1.051  0.00  0.00    -0.466 OA
ATOM     32  C   LIG    1        0.019  -3.863  -2.404  0.00  0.00    +0.195 A 
ATOM     33  C   LIG    1       -0.962  -2.990  -2.808  0.00  0.00    +0.041 A 
ATOM     34  C   LIG    1       -1.482  -2.407  -1.627  0.00  0.00    +0.046 A 
ENDBRANCH  29  30
ENDBRANCH   3  29
TORSDOF 6