REMARK  Name = BDB020501
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.438  -0.963   1.334  0.00  0.00    +0.011 A 
ATOM      2  C   LIG    1        1.706  -0.476   0.907  0.00  0.00    +0.010 A 
ATOM      3  C   LIG    1        2.876  -1.107   1.374  0.00  0.00    +0.072 A 
ATOM      4  N   LIG    1        4.107  -0.717   1.013  0.00  0.00    -0.243 NA
ATOM      5  C   LIG    1        4.246   0.337   0.171  0.00  0.00    +0.119 A 
ATOM      6  C   LIG    1        3.173   1.047  -0.349  0.00  0.00    +0.047 A 
ATOM      7  C   LIG    1        2.763  -2.183   2.244  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1        1.525  -2.655   2.675  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1        1.895   0.617   0.029  0.00  0.00    +0.022 A 
ATOM     10  C   LIG    1        0.363  -2.044   2.223  0.00  0.00    +0.011 A 
ENDROOT
BRANCH   1  15
ATOM     11  C   LIG    1       -3.880   0.160  -2.186  0.00  0.00    +0.041 C 
ATOM     12  C   LIG    1       -3.993  -0.197  -0.708  0.00  0.00    +0.171 C 
ATOM     13  N   LIG    1       -2.742   0.027  -0.008  0.00  0.00    -0.318 N 
ATOM     14  C   LIG    1       -1.814  -0.961   0.189  0.00  0.00    +0.064 A 
ATOM     15  C   LIG    1       -0.798  -0.347   0.889  0.00  0.00    +0.094 A 
ATOM     16  N   LIG    1       -1.096   0.977   1.110  0.00  0.00    -0.232 NA
ATOM     17  C   LIG    1       -2.053  -2.312  -0.349  0.00  0.00    +0.163 C 
ATOM     18  N   LIG    1       -3.477  -2.608  -0.258  0.00  0.00    -0.297 N 
ATOM     19  C   LIG    1       -3.854  -4.010  -0.269  0.00  0.00    +0.132 C 
ATOM     20  C   LIG    1       -2.280   1.173   0.571  0.00  0.00    +0.114 A 
ATOM     21  C   LIG    1       -4.446  -1.654  -0.571  0.00  0.00    +0.238 C 
ATOM     22  O   LIG    1       -5.626  -1.952  -0.767  0.00  0.00    -0.273 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -3.020   2.540   0.612  0.00  0.00    +0.055 C 
ATOM     24  C   LIG    1       -2.868   3.484  -0.551  0.00  0.00    +0.012 C 
ATOM     25  C   LIG    1       -2.213   3.804   0.760  0.00  0.00    +0.012 C 
ENDBRANCH  20  23
ENDBRANCH   1  15
BRANCH   5  26
ATOM     26  C   LIG    1        5.658   0.663  -0.131  0.00  0.00    +0.202 A 
ATOM     27  N   LIG    1        6.069   0.885  -1.387  0.00  0.00    -0.270 N 
ATOM     28  H   LIG    1        5.546   0.870  -2.250  0.00  0.00    +0.174 HD
ATOM     29  C   LIG    1        7.389   1.120  -1.327  0.00  0.00    +0.440 A 
ATOM     30  O   LIG    1        8.114   1.360  -2.278  0.00  0.00    -0.221 OA
ATOM     31  O   LIG    1        7.783   1.056  -0.015  0.00  0.00    -0.295 OA
ATOM     32  N   LIG    1        6.608   0.747   0.741  0.00  0.00    -0.053 NA
ENDBRANCH   5  26
BRANCH   6  33
ATOM     33  C   LIG    1        3.345   2.236  -1.238  0.00  0.00    +0.374 C 
ATOM     34  F   LIG    1        2.168   2.811  -1.614  0.00  0.00    -0.204 F 
ATOM     35  F   LIG    1        3.969   1.909  -2.407  0.00  0.00    -0.204 F 
ENDBRANCH   6  33
TORSDOF 4