REMARK  Name = BDB022176
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.251   1.461  -0.355  0.00  0.00    +0.171 C 
ATOM      2  C   LIG    1       -1.349   0.388  -0.590  0.00  0.00    +0.083 C 
ATOM      3  C   LIG    1       -2.684   0.941  -0.222  0.00  0.00    +0.025 A 
ATOM      4  C   LIG    1       -4.007   0.570  -0.557  0.00  0.00    +0.066 A 
ATOM      5  N   LIG    1       -4.905   1.367   0.041  0.00  0.00    -0.175 NA
ATOM      6  N   LIG    1       -4.161   2.243   0.749  0.00  0.00    -0.253 N 
ATOM      7  C   LIG    1       -4.827   3.254   1.531  0.00  0.00    +0.174 C 
ATOM      8  C   LIG    1       -4.456  -0.549  -1.421  0.00  0.00    +0.068 C 
ATOM      9  C   LIG    1       -2.822   2.029   0.606  0.00  0.00    +0.127 A 
ATOM     10  N   LIG    1       -1.786   2.706   1.198  0.00  0.00    -0.269 N 
ATOM     11  H   LIG    1       -1.930   3.370   1.948  0.00  0.00    +0.156 HD
ATOM     12  C   LIG    1       -0.489   2.336   0.908  0.00  0.00    +0.240 C 
ATOM     13  O   LIG    1        0.444   2.770   1.588  0.00  0.00    -0.273 OA
ENDROOT
BRANCH   2  14
ATOM     14  C   LIG    1       -1.188  -0.901   0.208  0.00  0.00    -0.035 A 
ATOM     15  C   LIG    1       -0.997  -2.107  -0.491  0.00  0.00    +0.042 A 
ATOM     16  C   LIG    1       -0.824  -3.303   0.198  0.00  0.00    +0.124 A 
ATOM     17  F   LIG    1       -0.646  -4.439  -0.489  0.00  0.00    -0.205 F 
ATOM     18  C   LIG    1       -0.829  -3.339   1.585  0.00  0.00    +0.038 A 
ATOM     19  C   LIG    1       -1.009  -2.156   2.297  0.00  0.00    +0.003 A 
ATOM     20  C   LIG    1       -1.183  -0.947   1.615  0.00  0.00    +0.004 A 
ENDBRANCH   2  14
BRANCH   1  22
ATOM     21  C   LIG    1        1.689   0.355  -1.424  0.00  0.00    +0.245 C 
ATOM     22  N   LIG    1        1.114   0.935  -0.318  0.00  0.00    -0.299 N 
ATOM     23  H   LIG    1        1.704   1.278   0.434  0.00  0.00    +0.150 HD
ATOM     24  O   LIG    1        1.087   0.202  -2.481  0.00  0.00    -0.270 OA
BRANCH  21  28
ATOM     25  C   LIG    1        5.583  -1.242   1.356  0.00  0.00    +0.044 C 
ATOM     26  C   LIG    1        5.005  -0.815   0.039  0.00  0.00    -0.050 A 
ATOM     27  C   LIG    1        3.660  -0.428  -0.053  0.00  0.00    +0.016 A 
ATOM     28  C   LIG    1        3.110  -0.062  -1.290  0.00  0.00    +0.037 A 
ATOM     29  C   LIG    1        3.900  -0.119  -2.444  0.00  0.00    +0.013 A 
ATOM     30  C   LIG    1        5.234  -0.515  -2.360  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1        5.783  -0.863  -1.124  0.00  0.00    +0.003 A 
ENDBRANCH  21  28
ENDBRANCH   1  22
TORSDOF 3