REMARK  Name = BDB041288
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.118  -0.788   0.272  0.00  0.00    +0.010 A 
ATOM      2  C   LIG    1        0.787  -1.165  -1.050  0.00  0.00    +0.016 A 
ATOM      3  C   LIG    1       -0.516  -1.607  -1.336  0.00  0.00    +0.044 A 
ATOM      4  C   LIG    1       -0.797  -1.935  -2.664  0.00  0.00    +0.146 A 
ATOM      5  N   LIG    1        0.108  -1.878  -3.667  0.00  0.00    -0.157 NA
ATOM      6  N   LIG    1        1.364  -1.471  -3.392  0.00  0.00    -0.157 NA
ATOM      7  C   LIG    1       -1.462  -1.674  -0.290  0.00  0.00    +0.128 A 
ATOM      8  N   LIG    1       -1.146  -1.320   0.970  0.00  0.00    -0.239 NA
ATOM      9  C   LIG    1        1.682  -1.122  -2.125  0.00  0.00    +0.144 A 
ATOM     10  C   LIG    1        0.109  -0.889   1.223  0.00  0.00    +0.122 A 
ENDROOT
BRANCH   1  13
ATOM     11  C   LIG    1        1.776   2.123   0.266  0.00  0.00    +0.044 C 
ATOM     12  C   LIG    1        2.780   1.071   0.663  0.00  0.00    -0.041 A 
ATOM     13  C   LIG    1        2.450  -0.304   0.666  0.00  0.00    -0.013 A 
ATOM     14  C   LIG    1        3.422  -1.241   1.068  0.00  0.00    +0.011 A 
ATOM     15  C   LIG    1        4.700  -0.834   1.454  0.00  0.00    +0.027 A 
ATOM     16  C   LIG    1        5.018   0.523   1.434  0.00  0.00    +0.088 A 
ATOM     17  C   LIG    1        4.068   1.475   1.056  0.00  0.00    +0.031 A 
BRANCH  16  18
ATOM     18  S   LIG    1        6.636   1.054   1.947  0.00  0.00    -0.006 S 
ATOM     19  O   LIG    1        7.197   0.005   2.776  0.00  0.00    -0.170 OA
ATOM     20  O   LIG    1        6.511   2.410   2.445  0.00  0.00    -0.170 OA
ATOM     21  C   LIG    1        7.548   1.104   0.426  0.00  0.00    +0.200 C 
ENDBRANCH  16  18
ENDBRANCH   1  13
BRANCH   7  22
ATOM     22  N   LIG    1       -2.768  -2.132  -0.565  0.00  0.00    -0.324 N 
ATOM     23  H   LIG    1       -2.696  -3.099  -0.872  0.00  0.00    +0.148 HD
BRANCH  22  24
ATOM     24  C   LIG    1       -3.728  -2.026   0.539  0.00  0.00    +0.141 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -4.209  -0.617   0.769  0.00  0.00    +0.012 A 
ATOM     26  C   LIG    1       -4.620   0.236  -0.253  0.00  0.00    +0.005 A 
ATOM     27  C   LIG    1       -4.612   0.048  -1.724  0.00  0.00    +0.080 C 
ATOM     28  C   LIG    1       -5.474   1.242  -2.132  0.00  0.00    +0.234 C 
ATOM     29  O   LIG    1       -5.418   2.242  -1.090  0.00  0.00    -0.491 OA
ATOM     30  C   LIG    1       -5.066   1.524   0.024  0.00  0.00    +0.124 A 
ATOM     31  C   LIG    1       -5.132   2.024   1.308  0.00  0.00    +0.049 A 
ATOM     32  C   LIG    1       -4.752   1.180   2.350  0.00  0.00    +0.042 A 
ATOM     33  C   LIG    1       -4.306  -0.121   2.077  0.00  0.00    +0.129 A 
ATOM     34  F   LIG    1       -3.976  -0.905   3.114  0.00  0.00    -0.205 F 
ENDBRANCH  24  25
ENDBRANCH  22  24
ENDBRANCH   7  22
TORSDOF 5