REMARK  Name = BDB061985
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.475   0.252  -0.209  0.00  0.00    +0.228 A 
ATOM      2  O   LIG    1       -1.980   0.950  -1.284  0.00  0.00    -0.435 OA
ATOM      3  C   LIG    1       -0.630   0.794  -1.186  0.00  0.00    +0.156 A 
ATOM      4  C   LIG    1       -0.372   0.019  -0.070  0.00  0.00    +0.112 A 
ATOM      5  C   LIG    1        0.957  -0.287   0.252  0.00  0.00    +0.055 A 
ATOM      6  C   LIG    1        1.986   0.206  -0.573  0.00  0.00    +0.036 A 
ATOM      7  C   LIG    1        1.670   0.988  -1.694  0.00  0.00    +0.027 A 
ATOM      8  C   LIG    1        0.344   1.304  -2.031  0.00  0.00    +0.050 A 
ATOM      9  N   LIG    1       -1.550  -0.321   0.544  0.00  0.00    -0.209 NA
ENDROOT
BRANCH   1  13
ATOM     10  C   LIG    1       -6.731   0.179   0.317  0.00  0.00    -0.048 A 
ATOM     11  C   LIG    1       -5.885  -0.489   1.208  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -4.498  -0.457   1.028  0.00  0.00    +0.013 A 
ATOM     13  C   LIG    1       -3.927   0.238  -0.048  0.00  0.00    +0.037 A 
ATOM     14  C   LIG    1       -4.781   0.900  -0.942  0.00  0.00    +0.013 A 
ATOM     15  C   LIG    1       -6.168   0.869  -0.763  0.00  0.00    +0.004 A 
BRANCH  10  17
ATOM     16  C   LIG    1       -8.848  -1.051  -0.228  0.00  0.00    +0.009 C 
ATOM     17  C   LIG    1       -8.226   0.132   0.499  0.00  0.00    +0.032 C 
ENDBRANCH  10  17
ENDBRANCH   1  13
BRANCH   6  18
ATOM     18  N   LIG    1        3.307  -0.133  -0.202  0.00  0.00    -0.281 N 
ATOM     19  H   LIG    1        3.392  -0.713   0.625  0.00  0.00    +0.155 HD
ATOM     20  C   LIG    1        4.476   0.207  -0.851  0.00  0.00    +0.249 C 
ATOM     21  O   LIG    1        4.597   0.903  -1.851  0.00  0.00    -0.270 OA
BRANCH  20  22
ATOM     22  C   LIG    1        5.723  -0.279  -0.205  0.00  0.00    +0.053 A 
ATOM     23  C   LIG    1        5.947  -1.611   0.175  0.00  0.00    +0.030 A 
ATOM     24 BR   LIG    1        4.697  -3.009  -0.126  0.00  0.00    -0.050 Br
ATOM     25  C   LIG    1        7.162  -1.971   0.774  0.00  0.00    +0.018 A 
ATOM     26  C   LIG    1        8.159  -1.015   0.986  0.00  0.00    +0.034 A 
ATOM     27  C   LIG    1        7.941   0.309   0.588  0.00  0.00    +0.127 A 
ATOM     28  C   LIG    1        6.731   0.681  -0.009  0.00  0.00    +0.047 A 
BRANCH  27  29
ATOM     29  N   LIG    1        8.989   1.315   0.804  0.00  0.00    +0.056 N 
ATOM     30  O   LIG    1       10.091   0.918   1.207  0.00  0.00    -0.126 OA
ATOM     31  O   LIG    1        8.705   2.499   0.579  0.00  0.00    -0.126 OA
ENDBRANCH  27  29
ENDBRANCH  20  22
ENDBRANCH   6  18
TORSDOF 5