REMARK  Name = BDB006875
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.054  -0.045  -0.024  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1        0.171  -0.615  -0.361  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1        1.412  -0.296   0.220  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1        2.443  -0.987  -0.428  0.00  0.00    -0.016 A 
ATOM      5  C   LIG    1        3.767  -0.834  -0.030  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1        4.045   0.017   1.035  0.00  0.00    +0.149 A 
ATOM      7  C   LIG    1        3.017   0.701   1.685  0.00  0.00    +0.130 A 
ATOM      8  F   LIG    1        5.321   0.168   1.410  0.00  0.00    -0.203 F 
ATOM      9  C   LIG    1        1.914  -1.829  -1.565  0.00  0.00    +0.008 C 
ATOM     10  C   LIG    1        2.322  -3.299  -1.435  0.00  0.00    +0.017 C 
ATOM     11  C   LIG    1        2.370  -1.263  -2.916  0.00  0.00    +0.017 C 
ATOM     12  C   LIG    1        1.683   0.553   1.283  0.00  0.00    +0.054 A 
ATOM     13  C   LIG    1        0.385  -1.656  -1.383  0.00  0.00    +0.124 C 
ATOM     14  O   LIG    1       -1.171   0.890   0.770  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   7  15
ATOM     15  S   LIG    1        3.432   1.755   3.037  0.00  0.00    +0.028 S 
ATOM     16  O   LIG    1        4.160   0.944   3.997  0.00  0.00    -0.164 OA
ATOM     17  O   LIG    1        2.223   2.447   3.447  0.00  0.00    -0.164 OA
BRANCH  15  18
ATOM     18  C   LIG    1        4.527   3.009   2.412  0.00  0.00    +0.094 A 
ATOM     19  C   LIG    1        3.998   4.048   1.639  0.00  0.00    +0.027 A 
ATOM     20  C   LIG    1        4.848   5.040   1.153  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1        6.213   4.995   1.444  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1        6.733   3.962   2.227  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1        5.889   2.966   2.719  0.00  0.00    +0.027 A 
ENDBRANCH  15  18
ENDBRANCH   7  15
BRANCH   1  24
ATOM     24  C   LIG    1       -2.275  -0.647  -0.758  0.00  0.00    +0.181 C 
BRANCH  24  26
ATOM     25  C   LIG    1       -4.744  -0.576  -1.021  0.00  0.00    +0.157 C 
ATOM     26  N   LIG    1       -3.567  -0.221  -0.160  0.00  0.00    -0.280 NA
ATOM     27  C   LIG    1       -3.788  -0.855   1.165  0.00  0.00    +0.104 C 
ATOM     28  C   LIG    1       -4.101  -2.382   1.121  0.00  0.00    +0.065 C 
ATOM     29  C   LIG    1       -4.454  -2.890   2.519  0.00  0.00    +0.025 C 
ATOM     30  N   LIG    1       -5.207  -2.713   0.206  0.00  0.00    -0.310 NA
ATOM     31  H   LIG    1       -5.294  -3.724   0.107  0.00  0.00    +0.122 HD
ATOM     32  C   LIG    1       -5.017  -2.094  -1.117  0.00  0.00    +0.109 C 
BRANCH  25  36
ATOM     33  C   LIG    1       -4.119   2.217  -3.515  0.00  0.00    +0.128 C 
ATOM     34  N   LIG    1       -4.407   1.442  -2.339  0.00  0.00    -0.317 N 
ATOM     35  H   LIG    1       -4.083   1.778  -1.434  0.00  0.00    +0.148 HD
ATOM     36  C   LIG    1       -4.616   0.075  -2.410  0.00  0.00    +0.231 C 
ATOM     37  O   LIG    1       -4.683  -0.549  -3.465  0.00  0.00    -0.274 OA
ENDBRANCH  25  36
ENDBRANCH  24  26
ENDBRANCH   1  24
TORSDOF 5