REMARK  Name = BDB046460
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.845  -0.159  -1.208  0.00  0.00    +0.020 A 
ATOM      2  C   LIG    1       -1.113   0.637  -0.075  0.00  0.00    +0.132 A 
ATOM      3  C   LIG    1       -1.808   0.121   1.033  0.00  0.00    -0.002 A 
ATOM      4  C   LIG    1       -2.292  -1.198   0.951  0.00  0.00    +0.016 A 
ATOM      5  C   LIG    1       -2.073  -2.000  -0.180  0.00  0.00    -0.010 A 
ATOM      6  C   LIG    1       -1.336  -1.471  -1.247  0.00  0.00    +0.020 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -2.583  -3.376  -0.211  0.00  0.00    +0.019 A 
ATOM      8  S   LIG    1       -3.451  -3.950  -1.578  0.00  0.00    -0.097 S 
ATOM      9  C   LIG    1       -3.689  -5.487  -0.870  0.00  0.00    +0.046 A 
ATOM     10  C   LIG    1       -3.130  -5.570   0.384  0.00  0.00    +0.008 A 
ATOM     11  C   LIG    1       -2.497  -4.351   0.766  0.00  0.00    +0.016 A 
ENDBRANCH   5   7
BRANCH   1  13
ATOM     12  C   LIG    1       -0.838   0.545  -3.628  0.00  0.00    +0.044 C 
ATOM     13  C   LIG    1       -0.053   0.334  -2.360  0.00  0.00    -0.040 C 
ATOM     14  C   LIG    1        1.274   0.568  -2.308  0.00  0.00    +0.004 C 
BRANCH  14  15
ATOM     15  C   LIG    1        2.147   0.371  -1.166  0.00  0.00    +0.001 C 
ATOM     16  C   LIG    1        3.460   0.655  -1.195  0.00  0.00    +0.003 C 
BRANCH  16  17
ATOM     17  C   LIG    1        4.411   0.491  -0.089  0.00  0.00    -0.044 C 
ATOM     18  C   LIG    1        5.707   0.783  -0.324  0.00  0.00    +0.094 C 
ATOM     19  C   LIG    1        3.858   0.016   1.232  0.00  0.00    +0.044 C 
BRANCH  18  20
ATOM     20  C   LIG    1        6.831   0.675   0.624  0.00  0.00    +0.330 C 
ATOM     21  O   LIG    1        6.848   0.223   1.750  0.00  0.00    -0.246 OA
BRANCH  20  22
ATOM     22  O   LIG    1        7.945   1.168   0.052  0.00  0.00    -0.478 OA
ATOM     23  H   LIG    1        8.628   1.052   0.745  0.00  0.00    +0.295 HD
ENDBRANCH  20  22
ENDBRANCH  18  20
ENDBRANCH  16  17
ENDBRANCH  14  15
ENDBRANCH   1  13
BRANCH   3  24
ATOM     24  C   LIG    1       -2.034   0.945   2.292  0.00  0.00    +0.016 C 
ATOM     25  C   LIG    1       -3.520   1.255   2.491  0.00  0.00    +0.012 C 
ATOM     26  C   LIG    1       -1.448   0.263   3.534  0.00  0.00    +0.012 C 
ENDBRANCH   3  24
BRANCH   2  27
ATOM     27  O   LIG    1       -0.622   1.919  -0.023  0.00  0.00    -0.485 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -1.549   2.850  -0.606  0.00  0.00    +0.300 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -0.779   3.966  -1.291  0.00  0.00    +0.378 C 
ATOM     30  F   LIG    1       -1.535   5.096  -1.308  0.00  0.00    -0.206 F 
ATOM     31  F   LIG    1       -0.550   3.647  -2.592  0.00  0.00    -0.206 F 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH   2  27
TORSDOF 10