REMARK  Name = BDB047446
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.205   0.365  -0.116  0.00  0.00    -0.300 N 
ATOM      2  C   LIG    1        0.430   1.463   0.280  0.00  0.00    +0.058 A 
ATOM      3  C   LIG    1       -0.904   1.175  -0.030  0.00  0.00    +0.043 A 
ATOM      4  C   LIG    1       -1.896   2.143   0.245  0.00  0.00    +0.014 A 
ATOM      5  C   LIG    1       -1.549   3.346   0.864  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1       -0.232   3.594   1.221  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1       -0.919  -0.129  -0.591  0.00  0.00    +0.168 A 
ATOM      8  C   LIG    1        0.771   2.660   0.946  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1        0.379  -0.586  -0.705  0.00  0.00    +0.175 A 
ENDROOT
BRANCH   1  13
ATOM     10  C   LIG    1        5.362  -0.065   0.577  0.00  0.00    +0.120 A 
ATOM     11  C   LIG    1        4.495  -1.128   0.828  0.00  0.00    +0.047 A 
ATOM     12  C   LIG    1        3.121  -0.989   0.596  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        2.607   0.223   0.115  0.00  0.00    +0.048 A 
ATOM     14  C   LIG    1        3.475   1.288  -0.140  0.00  0.00    +0.030 A 
ATOM     15  C   LIG    1        4.845   1.138   0.091  0.00  0.00    +0.047 A 
BRANCH  10  17
ATOM     16  C   LIG    1        7.295  -1.275   1.251  0.00  0.00    +0.277 C 
ATOM     17  O   LIG    1        6.718  -0.072   0.759  0.00  0.00    -0.495 OA
ENDBRANCH  10  17
ENDBRANCH   1  13
BRANCH   9  18
ATOM     18  C   LIG    1        0.787  -1.796  -1.353  0.00  0.00    +0.358 C 
ATOM     19  O   LIG    1        0.275  -2.902  -1.274  0.00  0.00    -0.243 OA
BRANCH  18  20
ATOM     20  O   LIG    1        1.843  -1.592  -2.167  0.00  0.00    -0.476 OA
ATOM     21  H   LIG    1        1.993  -2.470  -2.572  0.00  0.00    +0.295 HD
ENDBRANCH  18  20
ENDBRANCH   9  18
BRANCH   7  22
ATOM     22  O   LIG    1       -1.966  -0.837  -1.077  0.00  0.00    -0.453 OA
BRANCH  22  23
ATOM     23  C   LIG    1       -3.171  -0.872  -0.420  0.00  0.00    +0.129 A 
ATOM     24  C   LIG    1       -4.322  -0.795  -1.204  0.00  0.00    +0.058 A 
ATOM     25  C   LIG    1       -5.592  -0.856  -0.608  0.00  0.00    +0.058 A 
ATOM     26  C   LIG    1       -5.680  -0.996   0.787  0.00  0.00    +0.012 A 
ATOM     27  C   LIG    1       -4.526  -1.096   1.565  0.00  0.00    +0.004 A 
ATOM     28  C   LIG    1       -3.270  -1.044   0.962  0.00  0.00    +0.046 A 
BRANCH  25  29
ATOM     29  C   LIG    1       -6.836  -0.735  -1.450  0.00  0.00    +0.418 C 
ATOM     30  F   LIG    1       -7.915  -1.365  -0.906  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1       -7.213   0.561  -1.631  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1       -6.692  -1.260  -2.698  0.00  0.00    -0.166 F 
ENDBRANCH  25  29
ENDBRANCH  22  23
ENDBRANCH   7  22
TORSDOF 7