REMARK  Name = BDB039750
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.360  -0.688  -0.170  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.212  -1.101   0.862  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        1.873  -1.417   1.761  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.786  -0.182  -1.197  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.614  -0.564  -0.205  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -3.404  -0.190  -0.821  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -2.201  -0.593  -0.237  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -2.109  -1.354   0.913  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.721  -1.536   1.150  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1       -0.044  -0.873   0.137  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -3.297  -1.755   1.534  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -0.960  -0.301  -0.709  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -4.521  -1.355   0.961  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -5.910   0.713  -1.881  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -5.859  -0.207  -0.746  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -7.028  -0.189   0.134  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        3.861  -1.203   0.708  0.00  0.00    +0.075 S 
ATOM     18  O   LIG    1        4.344  -1.554   2.026  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        4.125  -2.031  -0.442  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.407   0.465   0.403  0.00  0.00    +0.120 A 
ATOM     21  C   LIG    1        5.487   0.742  -0.454  0.00  0.00    +0.081 A 
ATOM     22  C   LIG    1        5.816   2.094  -0.687  0.00  0.00    +0.014 A 
ATOM     23  C   LIG    1        5.115   3.128  -0.065  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1        4.074   2.836   0.809  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1        3.719   1.509   1.047  0.00  0.00    +0.029 A 
BRANCH  21  26
ATOM     26  C   LIG    1        6.324  -0.331  -1.112  0.00  0.00    +0.419 C 
ATOM     27  F   LIG    1        7.523   0.154  -1.557  0.00  0.00    -0.166 F 
ATOM     28  F   LIG    1        5.738  -0.878  -2.206  0.00  0.00    -0.166 F 
ATOM     29  F   LIG    1        6.656  -1.343  -0.268  0.00  0.00    -0.166 F 
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 5