REMARK  Name = BDB045594
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.658  -0.485   0.441  0.00  0.00    +0.064 A 
ATOM      2  C   LIG    1       -1.364  -0.001   0.176  0.00  0.00    +0.102 A 
ATOM      3  C   LIG    1       -1.133   1.369   0.277  0.00  0.00    +0.067 A 
ATOM      4  N   LIG    1        0.193   1.517  -0.035  0.00  0.00    -0.338 N 
ATOM      5  H   LIG    1        0.706   2.386  -0.071  0.00  0.00    +0.167 HD
ATOM      6  C   LIG    1        0.734   0.278  -0.294  0.00  0.00    +0.142 A 
ATOM      7  C   LIG    1       -2.118   2.297   0.627  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1       -3.398   1.796   0.887  0.00  0.00    +0.003 A 
ATOM      9  N   LIG    1       -0.195  -0.650  -0.157  0.00  0.00    -0.227 NA
ATOM     10  C   LIG    1       -3.670   0.429   0.796  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   6  11
ATOM     11  C   LIG    1        2.132   0.051  -0.664  0.00  0.00    +0.052 A 
ATOM     12  C   LIG    1        3.067   1.090  -0.748  0.00  0.00    +0.134 A 
ATOM     13  F   LIG    1        2.701   2.357  -0.484  0.00  0.00    -0.205 F 
ATOM     14  C   LIG    1        4.394   0.851  -1.102  0.00  0.00    +0.039 A 
ATOM     15  C   LIG    1        4.812  -0.448  -1.383  0.00  0.00    +0.003 A 
ATOM     16  C   LIG    1        3.899  -1.499  -1.308  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1        2.570  -1.251  -0.951  0.00  0.00    +0.014 A 
ENDBRANCH   6  11
BRANCH   1  21
ATOM     18  N   LIG    1       -3.737  -2.452   1.330  0.00  0.00    -0.325 N 
ATOM     19  H   LIG    1       -3.838  -1.978   2.216  0.00  0.00    +0.145 HD
ATOM     20  H   LIG    1       -3.815  -3.462   1.327  0.00  0.00    +0.145 HD
ATOM     21  C   LIG    1       -2.959  -1.926   0.331  0.00  0.00    +0.244 C 
ATOM     22  O   LIG    1       -2.560  -2.626  -0.588  0.00  0.00    -0.270 OA
ENDBRANCH   1  21
TORSDOF 2