REMARK  Name = BDB023139
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.682  -0.802  -1.243  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.141  -0.457  -1.732  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.645  -0.949   0.144  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.623  -1.217   0.824  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.673  -0.699   0.683  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.692  -0.338  -0.164  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.807  -0.161   0.597  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.522  -0.403   1.932  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.567  -0.267   2.853  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.842   0.104   2.414  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.101   0.354   1.058  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        3.360  -0.492   4.158  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        4.064   0.210   0.119  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.147  -0.748   1.982  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.399   0.715   0.633  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        7.425   1.353   1.410  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        8.134   1.639   0.083  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        6.756   1.437  -0.556  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.005  -1.037  -2.202  0.00  0.00    +0.079 S 
ATOM     20  O   LIG    1       -2.470  -2.388  -1.993  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -1.610  -0.627  -3.534  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -4.315  -0.194  -0.899  0.00  0.00    +0.148 A 
ATOM     23  C   LIG    1       -3.166   0.199  -1.618  0.00  0.00    +0.162 A 
ATOM     24  C   LIG    1       -2.937   1.568  -1.916  0.00  0.00    +0.085 A 
ATOM     25  C   LIG    1       -3.886   2.516  -1.486  0.00  0.00    +0.014 A 
ATOM     26  C   LIG    1       -5.014   2.130  -0.774  0.00  0.00    +0.004 A 
ATOM     27  C   LIG    1       -5.225   0.785  -0.482  0.00  0.00    +0.048 A 
BRANCH  24  28
ATOM     28  C   LIG    1       -1.744   2.088  -2.693  0.00  0.00    +0.419 C 
ATOM     29  F   LIG    1       -0.559   1.515  -2.347  0.00  0.00    -0.166 F 
ATOM     30  F   LIG    1       -1.881   1.964  -4.037  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1       -1.541   3.425  -2.481  0.00  0.00    -0.166 F 
ENDBRANCH  24  28
BRANCH  22  32
ATOM     32  O   LIG    1       -4.487  -1.521  -0.650  0.00  0.00    -0.487 OA
BRANCH  32  34
ATOM     33  C   LIG    1       -5.113  -1.848   1.673  0.00  0.00    +0.051 C 
ATOM     34  C   LIG    1       -5.519  -2.006   0.211  0.00  0.00    +0.167 C 
ATOM     35  C   LIG    1       -5.697  -3.487  -0.120  0.00  0.00    +0.051 C 
ENDBRANCH  32  34
ENDBRANCH  22  32
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 7