REMARK  Name = BDB047450
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.088  -0.220   0.044  0.00  0.00    -0.300 N 
ATOM      2  C   LIG    1        0.549  -0.933   1.069  0.00  0.00    +0.058 A 
ATOM      3  C   LIG    1        1.918  -0.971   0.775  0.00  0.00    +0.043 A 
ATOM      4  C   LIG    1        2.786  -1.677   1.639  0.00  0.00    +0.014 A 
ATOM      5  C   LIG    1        2.278  -2.326   2.766  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1        0.917  -2.303   3.032  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1        2.093  -0.248  -0.434  0.00  0.00    +0.168 A 
ATOM      8  C   LIG    1        0.035  -1.624   2.188  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1        0.866   0.208  -0.872  0.00  0.00    +0.175 A 
ENDROOT
BRANCH   1  13
ATOM     10  C   LIG    1       -4.304   0.320  -0.294  0.00  0.00    -0.042 A 
ATOM     11  C   LIG    1       -3.639   0.513   0.928  0.00  0.00    +0.006 A 
ATOM     12  C   LIG    1       -2.254   0.336   1.042  0.00  0.00    +0.026 A 
ATOM     13  C   LIG    1       -1.499  -0.039  -0.070  0.00  0.00    +0.048 A 
ATOM     14  C   LIG    1       -2.135  -0.231  -1.299  0.00  0.00    +0.026 A 
ATOM     15  C   LIG    1       -3.520  -0.056  -1.403  0.00  0.00    +0.006 A 
BRANCH  10  17
ATOM     16  C   LIG    1       -6.542   0.920   0.852  0.00  0.00    +0.015 C 
ATOM     17  C   LIG    1       -5.824   0.504  -0.452  0.00  0.00    -0.013 C 
ATOM     18  C   LIG    1       -6.462  -0.822  -0.920  0.00  0.00    +0.015 C 
ATOM     19  C   LIG    1       -6.108   1.603  -1.499  0.00  0.00    +0.015 C 
ENDBRANCH  10  17
ENDBRANCH   1  13
BRANCH   9  20
ATOM     20  C   LIG    1        0.643   1.036  -2.019  0.00  0.00    +0.358 C 
ATOM     21  O   LIG    1        1.096   0.902  -3.145  0.00  0.00    -0.243 OA
BRANCH  20  22
ATOM     22  O   LIG    1       -0.128   2.100  -1.718  0.00  0.00    -0.476 OA
ATOM     23  H   LIG    1       -0.177   2.591  -2.563  0.00  0.00    +0.295 HD
ENDBRANCH  20  22
ENDBRANCH   9  20
BRANCH   7  24
ATOM     24  O   LIG    1        3.227  -0.003  -1.132  0.00  0.00    -0.453 OA
BRANCH  24  25
ATOM     25  C   LIG    1        4.405   0.311  -0.501  0.00  0.00    +0.129 A 
ATOM     26  C   LIG    1        5.569  -0.267  -1.010  0.00  0.00    +0.058 A 
ATOM     27  C   LIG    1        6.816   0.025  -0.436  0.00  0.00    +0.058 A 
ATOM     28  C   LIG    1        6.873   0.931   0.636  0.00  0.00    +0.012 A 
ATOM     29  C   LIG    1        5.709   1.525   1.128  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1        4.475   1.221   0.555  0.00  0.00    +0.046 A 
BRANCH  27  31
ATOM     31  C   LIG    1        8.075  -0.591  -0.992  0.00  0.00    +0.418 C 
ATOM     32  F   LIG    1        9.065  -0.712  -0.063  0.00  0.00    -0.166 F 
ATOM     33  F   LIG    1        7.882  -1.843  -1.490  0.00  0.00    -0.166 F 
ATOM     34  F   LIG    1        8.605   0.141  -2.010  0.00  0.00    -0.166 F 
ENDBRANCH  27  31
ENDBRANCH  24  25
ENDBRANCH   7  24
TORSDOF 7