REMARK  Name = BDB006877
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.351  -0.822  -1.135  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1       -0.218  -1.436  -0.632  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1        0.963  -0.924  -0.069  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1        1.740  -1.980   0.434  0.00  0.00    -0.016 A 
ATOM      5  C   LIG    1        2.967  -1.748   1.047  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1        3.425  -0.439   1.133  0.00  0.00    +0.149 A 
ATOM      7  C   LIG    1        2.671   0.609   0.608  0.00  0.00    +0.130 A 
ATOM      8  F   LIG    1        4.606  -0.213   1.723  0.00  0.00    -0.203 F 
ATOM      9  C   LIG    1        1.043  -3.310   0.246  0.00  0.00    +0.008 C 
ATOM     10  C   LIG    1        1.943  -4.369  -0.394  0.00  0.00    +0.017 C 
ATOM     11  C   LIG    1        0.487  -3.812   1.584  0.00  0.00    +0.017 C 
ATOM     12  C   LIG    1        1.431   0.377  -0.007  0.00  0.00    +0.054 A 
ATOM     13  C   LIG    1       -0.101  -2.900  -0.708  0.00  0.00    +0.124 C 
ATOM     14  O   LIG    1       -2.128  -1.462  -1.855  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   7  15
ATOM     15  S   LIG    1        3.309   2.250   0.719  0.00  0.00    +0.028 S 
ATOM     16  O   LIG    1        2.474   3.091  -0.124  0.00  0.00    -0.164 OA
ATOM     17  O   LIG    1        3.446   2.551   2.132  0.00  0.00    -0.164 OA
BRANCH  15  18
ATOM     18  C   LIG    1        4.923   2.261  -0.026  0.00  0.00    +0.094 A 
ATOM     19  C   LIG    1        6.062   2.364   0.776  0.00  0.00    +0.027 A 
ATOM     20  C   LIG    1        7.321   2.381   0.176  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1        7.435   2.307  -1.214  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1        6.292   2.220  -2.010  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1        5.029   2.200  -1.419  0.00  0.00    +0.027 A 
ENDBRANCH  15  18
ENDBRANCH   7  15
BRANCH   1  24
ATOM     24  C   LIG    1       -1.633   0.639  -0.752  0.00  0.00    +0.181 C 
BRANCH  24  26
ATOM     25  C   LIG    1       -3.801   0.136   0.391  0.00  0.00    +0.097 C 
ATOM     26  N   LIG    1       -3.061   0.990  -0.588  0.00  0.00    -0.286 NA
ATOM     27  C   LIG    1       -3.795   1.075  -1.859  0.00  0.00    +0.103 C 
ATOM     28  C   LIG    1       -5.152   1.810  -1.650  0.00  0.00    +0.065 C 
ATOM     29  C   LIG    1       -6.161   1.421  -2.729  0.00  0.00    +0.025 C 
ATOM     30  N   LIG    1       -5.749   1.626  -0.302  0.00  0.00    -0.311 NA
ATOM     31  H   LIG    1       -5.300   2.324   0.295  0.00  0.00    +0.122 HD
ATOM     32  C   LIG    1       -5.349   0.311   0.235  0.00  0.00    +0.102 C 
BRANCH  25  33
ATOM     33  C   LIG    1       -3.377   0.465   1.845  0.00  0.00    +0.179 C 
BRANCH  33  35
ATOM     34  C   LIG    1       -1.642   0.216   3.428  0.00  0.00    +0.194 C 
ATOM     35  O   LIG    1       -2.119  -0.157   2.142  0.00  0.00    -0.381 OA
ENDBRANCH  33  35
ENDBRANCH  25  33
ENDBRANCH  24  26
ENDBRANCH   1  24
TORSDOF 6