REMARK  Name = BDB012169
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.040  -0.108  -3.173  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -1.680  -0.944  -2.342  0.00  0.00    +0.216 C 
ATOM      3  N   LIG    1       -0.448  -0.854  -1.689  0.00  0.00    -0.301 N 
ATOM      4  C   LIG    1       -0.182  -1.548  -0.427  0.00  0.00    +0.108 C 
ATOM      5  C   LIG    1        1.306  -1.734  -0.160  0.00  0.00    +0.032 C 
ATOM      6  C   LIG    1        2.059  -0.408  -0.287  0.00  0.00    +0.080 C 
ATOM      7  C   LIG    1        1.811   0.188  -1.674  0.00  0.00    +0.032 C 
ATOM      8  C   LIG    1        0.320   0.369  -1.925  0.00  0.00    +0.108 C 
ENDROOT
BRANCH   6   9
ATOM      9  C   LIG    1        3.516  -0.590  -0.050  0.00  0.00    +0.221 A 
ATOM     10  O   LIG    1        4.166   0.402   0.633  0.00  0.00    -0.420 OA
ATOM     11  C   LIG    1        5.456  -0.074   0.664  0.00  0.00    +0.251 A 
ATOM     12  N   LIG    1        5.568  -1.240   0.059  0.00  0.00    -0.107 NA
ATOM     13  N   LIG    1        4.313  -1.573  -0.407  0.00  0.00    -0.112 NA
BRANCH  11  14
ATOM     14  C   LIG    1        6.449   0.753   1.335  0.00  0.00    +0.074 A 
ATOM     15  C   LIG    1        7.779   0.331   1.430  0.00  0.00    +0.136 A 
ATOM     16  F   LIG    1        8.168  -0.843   0.909  0.00  0.00    -0.205 F 
ATOM     17  C   LIG    1        8.747   1.108   2.067  0.00  0.00    +0.039 A 
ATOM     18  C   LIG    1        8.396   2.334   2.626  0.00  0.00    +0.003 A 
ATOM     19  C   LIG    1        7.077   2.777   2.545  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1        6.111   1.993   1.904  0.00  0.00    +0.016 A 
ENDBRANCH  11  14
ENDBRANCH   6   9
BRANCH   2  21
ATOM     21  C   LIG    1       -2.595  -2.095  -1.944  0.00  0.00    +0.096 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.911  -2.176  -2.728  0.00  0.00    +0.017 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -4.827  -0.946  -2.707  0.00  0.00    +0.075 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.848  -0.236  -1.376  0.00  0.00    +0.110 A 
ATOM     25  N   LIG    1       -3.988   0.824  -1.256  0.00  0.00    -0.310 N 
ATOM     26  H   LIG    1       -3.352   1.044  -2.018  0.00  0.00    +0.170 HD
ATOM     27  C   LIG    1       -3.776   1.487  -0.075  0.00  0.00    +0.259 A 
ATOM     28  O   LIG    1       -2.883   2.315   0.066  0.00  0.00    -0.267 OA
ATOM     29  C   LIG    1       -4.669   1.103   1.031  0.00  0.00    +0.065 A 
ATOM     30  C   LIG    1       -5.556   0.047   0.805  0.00  0.00    +0.078 A 
ATOM     31  C   LIG    1       -6.410  -0.339   1.840  0.00  0.00    +0.028 A 
ATOM     32  C   LIG    1       -6.375   0.318   3.074  0.00  0.00    +0.002 A 
ATOM     33  C   LIG    1       -5.481   1.369   3.285  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1       -4.621   1.766   2.262  0.00  0.00    +0.015 A 
ATOM     35  N   LIG    1       -5.611  -0.648  -0.416  0.00  0.00    -0.234 NA
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH   2  21
TORSDOF 6