REMARK  Name = BDB039922
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.151   1.861   2.498  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.142   2.529   1.734  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.412   0.676   2.364  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.663  -0.330   3.014  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.633   0.766   1.363  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.290  -0.390   1.018  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.201  -0.079   0.059  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.152   1.273  -0.225  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.027   1.752  -1.201  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        3.909   0.872  -1.844  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        3.967  -0.503  -1.541  0.00  0.00    +0.035 A 
ATOM     12  F   LIG    1        3.026   3.050  -1.539  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.067  -0.982  -0.564  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.150   1.816   0.619  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        4.848  -1.365  -2.213  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        5.033  -2.728  -1.711  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        5.997  -0.795  -2.917  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -2.628   1.914   3.263  0.00  0.00    +0.077 S 
ATOM     19  O   LIG    1       -2.410   1.627   4.666  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -3.249   3.162   2.867  0.00  0.00    -0.150 OA
BRANCH  18  30
ATOM     21  C   LIG    1       -2.010   1.856  -1.865  0.00  0.00    +0.065 C 
ATOM     22  C   LIG    1       -2.850   0.970  -0.995  0.00  0.00    +0.039 A 
ATOM     23  N   LIG    1       -2.827   1.205   0.340  0.00  0.00    -0.250 NA
ATOM     24  C   LIG    1       -3.566   0.427   1.173  0.00  0.00    +0.098 A 
ATOM     25  C   LIG    1       -4.349  -0.632   0.666  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -5.103  -1.454   1.524  0.00  0.00    +0.010 A 
ATOM     27  C   LIG    1       -5.089  -1.246   2.900  0.00  0.00    +0.003 A 
ATOM     28  C   LIG    1       -4.325  -0.214   3.423  0.00  0.00    +0.031 A 
ATOM     29  C   LIG    1       -4.354  -0.856  -0.716  0.00  0.00    +0.012 A 
ATOM     30  C   LIG    1       -3.584   0.607   2.559  0.00  0.00    +0.134 A 
ATOM     31  C   LIG    1       -3.598  -0.050  -1.557  0.00  0.00    +0.023 A 
ENDBRANCH  18  30
ENDBRANCH   1  18
TORSDOF 4