REMARK  Name = BDB021966
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.278   0.835  -0.349  0.00  0.00    -0.275 N 
ATOM      2  C   LIG    1       -2.404   0.522  -1.122  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1       -2.888  -0.753  -0.956  0.00  0.00    -0.267 N 
ATOM      4  H   LIG    1       -2.752  -1.171  -0.046  0.00  0.00    +0.156 HD
ATOM      5  O   LIG    1       -2.914   1.341  -1.883  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1       -3.868  -1.400  -1.743  0.00  0.00    +0.073 A 
ATOM      7  C   LIG    1       -4.428  -2.578  -1.226  0.00  0.00    +0.145 A 
ATOM      8  F   LIG    1       -4.034  -3.023  -0.022  0.00  0.00    -0.204 F 
ATOM      9  C   LIG    1       -5.387  -3.304  -1.930  0.00  0.00    +0.043 A 
ATOM     10  C   LIG    1       -5.796  -2.853  -3.182  0.00  0.00    +0.041 A 
ATOM     11  C   LIG    1       -5.237  -1.690  -3.705  0.00  0.00    +0.125 A 
ATOM     12  F   LIG    1       -5.627  -1.266  -4.915  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -4.277  -0.962  -3.002  0.00  0.00    +0.064 A 
ENDBRANCH   3   6
BRANCH   1  14
ATOM     14  C   LIG    1       -0.408  -0.168   0.318  0.00  0.00    +0.080 C 
ATOM     15  C   LIG    1        0.285   0.327   1.596  0.00  0.00    +0.038 C 
ATOM     16  C   LIG    1        1.162  -0.776   2.192  0.00  0.00    +0.086 C 
ATOM     17  N   LIG    1        2.149  -1.321   1.251  0.00  0.00    -0.298 NA
ATOM     18  C   LIG    1        1.502  -1.788   0.017  0.00  0.00    +0.086 C 
ATOM     19  C   LIG    1        0.623  -0.739  -0.666  0.00  0.00    +0.038 C 
BRANCH  17  20
ATOM     20  C   LIG    1        3.258  -0.380   1.012  0.00  0.00    +0.119 C 
BRANCH  20  21
ATOM     21  C   LIG    1        4.442  -1.012   0.307  0.00  0.00    -0.033 A 
ATOM     22  C   LIG    1        5.096  -2.119   0.868  0.00  0.00    +0.005 A 
ATOM     23  C   LIG    1        6.193  -2.695   0.227  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1        6.650  -2.169  -0.980  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1        6.011  -1.067  -1.546  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1        4.913  -0.490  -0.906  0.00  0.00    +0.005 A 
ENDBRANCH  20  21
ENDBRANCH  17  20
ENDBRANCH   1  14
BRANCH   1  27
ATOM     27  C   LIG    1       -0.766   2.204  -0.499  0.00  0.00    +0.183 C 
BRANCH  27  31
ATOM     28  C   LIG    1       -0.381   4.897   3.496  0.00  0.00    +0.086 C 
ATOM     29  C   LIG    1       -1.149   4.288   2.393  0.00  0.00    +0.102 A 
ATOM     30  O   LIG    1       -0.439   3.527   1.513  0.00  0.00    -0.463 OA
ATOM     31  C   LIG    1       -1.321   3.066   0.579  0.00  0.00    +0.122 A 
ATOM     32  C   LIG    1       -2.587   3.538   0.855  0.00  0.00    +0.046 A 
ATOM     33  C   LIG    1       -2.477   4.324   2.027  0.00  0.00    +0.045 A 
ENDBRANCH  27  31
ENDBRANCH   1  27
TORSDOF 6