REMARK  Name = BDB021839
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.794   0.144  -0.319  0.00  0.00    -0.278 N 
ATOM      2  C   LIG    1       -1.573  -0.901   0.201  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1       -2.937  -0.710   0.097  0.00  0.00    -0.266 N 
ATOM      4  H   LIG    1       -3.265   0.223  -0.112  0.00  0.00    +0.156 HD
ATOM      5  O   LIG    1       -1.061  -1.893   0.716  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   1   9
ATOM      6  N   LIG    1        3.455  -0.026  -0.520  0.00  0.00    -0.300 NA
ATOM      7  C   LIG    1        2.693  -0.337  -1.725  0.00  0.00    +0.086 C 
ATOM      8  C   LIG    1        1.278  -0.793  -1.354  0.00  0.00    +0.038 C 
ATOM      9  C   LIG    1        0.676   0.016  -0.190  0.00  0.00    +0.080 C 
ATOM     10  C   LIG    1        1.412   1.349  -0.007  0.00  0.00    +0.038 C 
ATOM     11  C   LIG    1        2.911   1.114   0.227  0.00  0.00    +0.086 C 
BRANCH   6  12
ATOM     12  C   LIG    1        4.915  -0.020  -0.720  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1        5.421   1.112  -1.628  0.00  0.00    +0.024 C 
BRANCH  12  14
ATOM     14  C   LIG    1        5.699  -0.007   0.615  0.00  0.00    +0.018 C 
BRANCH  14  16
ATOM     15  C   LIG    1        5.660  -2.531   1.024  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1        5.365  -1.149   1.584  0.00  0.00    -0.002 C 
ENDBRANCH  14  16
ENDBRANCH  12  14
ENDBRANCH   6  12
ENDBRANCH   1   9
BRANCH   3  17
ATOM     17  C   LIG    1       -3.902  -1.637   0.466  0.00  0.00    +0.085 A 
ATOM     18  C   LIG    1       -5.266  -1.394   0.463  0.00  0.00    +0.229 A 
ATOM     19  O   LIG    1       -5.942  -2.510   0.875  0.00  0.00    -0.454 OA
ATOM     20  C   LIG    1       -5.014  -3.469   1.137  0.00  0.00    +0.104 A 
ATOM     21  C   LIG    1       -5.528  -4.771   1.602  0.00  0.00    +0.086 C 
ATOM     22  C   LIG    1       -3.749  -2.980   0.896  0.00  0.00    +0.068 A 
BRANCH  18  23
ATOM     23  C   LIG    1       -6.086  -0.214   0.115  0.00  0.00    +0.452 C 
ATOM     24  F   LIG    1       -6.731   0.307   1.190  0.00  0.00    -0.163 F 
ATOM     25  F   LIG    1       -5.322   0.789  -0.402  0.00  0.00    -0.163 F 
ATOM     26  F   LIG    1       -7.032  -0.493  -0.820  0.00  0.00    -0.163 F 
ENDBRANCH  18  23
ENDBRANCH   3  17
BRANCH   1  27
ATOM     27  C   LIG    1       -1.321   1.102  -1.299  0.00  0.00    +0.144 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -2.012   2.313  -0.707  0.00  0.00    -0.030 A 
ATOM     29  C   LIG    1       -1.961   2.635   0.657  0.00  0.00    +0.005 A 
ATOM     30  C   LIG    1       -2.623   3.761   1.150  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -3.341   4.585   0.286  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -3.395   4.284  -1.073  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -2.734   3.158  -1.566  0.00  0.00    +0.005 A 
ENDBRANCH  27  28
ENDBRANCH   1  27
TORSDOF 8