REMARK  Name = BDB045962
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.546   0.855  -1.321  0.00  0.00    +0.016 C 
ATOM      2  C   LIG    1        0.590   0.546  -0.669  0.00  0.00    -0.014 C 
ATOM      3  C   LIG    1        0.766  -0.221   0.576  0.00  0.00    -0.010 A 
ATOM      4  C   LIG    1        2.155  -0.256   0.807  0.00  0.00    -0.011 A 
ATOM      5  C   LIG    1        2.676  -0.919   1.910  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1        1.786  -1.538   2.782  0.00  0.00    +0.124 A 
ATOM      7  C   LIG    1        0.407  -1.505   2.567  0.00  0.00    +0.039 A 
ATOM      8  F   LIG    1        2.264  -2.180   3.857  0.00  0.00    -0.205 F 
ATOM      9  C   LIG    1        2.861   0.479  -0.257  0.00  0.00    -0.025 C 
ATOM     10  C   LIG    1       -0.114  -0.841   1.452  0.00  0.00    +0.012 A 
ATOM     11  C   LIG    1        1.933   0.945  -1.119  0.00  0.00    -0.038 C 
ATOM     12  C   LIG    1        2.164   1.734  -2.366  0.00  0.00    +0.044 C 
ENDROOT
BRANCH   1  16
ATOM     13  C   LIG    1       -4.520  -0.241  -0.208  0.00  0.00    +0.008 A 
ATOM     14  C   LIG    1       -3.974   0.972   0.224  0.00  0.00    +0.015 A 
ATOM     15  C   LIG    1       -2.673   1.332  -0.138  0.00  0.00    +0.009 A 
ATOM     16  C   LIG    1       -1.908   0.482  -0.941  0.00  0.00    -0.024 A 
ATOM     17  C   LIG    1       -2.457  -0.723  -1.390  0.00  0.00    +0.009 A 
ATOM     18  C   LIG    1       -3.759  -1.080  -1.027  0.00  0.00    +0.015 A 
BRANCH  13  20
ATOM     19  C   LIG    1       -5.916  -2.287   1.006  0.00  0.00    +0.090 C 
ATOM     20  S   LIG    1       -6.189  -0.653   0.269  0.00  0.00    -0.129 S 
ENDBRANCH  13  20
ENDBRANCH   1  16
BRANCH   9  21
ATOM     21  C   LIG    1        4.344   0.651  -0.271  0.00  0.00    +0.156 C 
BRANCH  21  22
ATOM     22  C   LIG    1        5.081  -0.577  -0.785  0.00  0.00    +0.309 C 
ATOM     23  O   LIG    1        4.572  -1.587  -1.245  0.00  0.00    -0.251 OA
BRANCH  22  24
ATOM     24  O   LIG    1        6.429  -0.438  -0.694  0.00  0.00    -0.480 OA
ATOM     25  H   LIG    1        6.720   0.415  -0.321  0.00  0.00    +0.295 HD
ENDBRANCH  22  24
ENDBRANCH  21  22
ENDBRANCH   9  21
TORSDOF 5