REMARK  Name = BDB039859
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.210  -0.707   2.196  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.699  -0.354   2.996  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.609  -0.844   0.940  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.266  -1.008  -0.078  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.834  -0.732   0.978  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.498  -0.665  -0.221  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.827  -0.560   0.046  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.043  -0.559   1.413  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.360  -0.454   1.871  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.396  -0.359   0.919  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.177  -0.374  -0.476  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.840  -0.464  -0.911  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.760  -0.671   2.009  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.242  -0.259  -1.383  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        5.984  -0.430  -2.812  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.584  -0.639  -0.939  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.847  -0.758   2.450  0.00  0.00    +0.076 S 
ATOM     18  O   LIG    1       -3.314  -2.067   2.045  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.063  -0.298   3.805  0.00  0.00    -0.150 OA
BRANCH  17  22
ATOM     20  C   LIG    1       -5.046   0.961  -0.481  0.00  0.00    -0.017 A 
ATOM     21  C   LIG    1       -4.475   0.042   0.410  0.00  0.00    +0.036 A 
ATOM     22  C   LIG    1       -3.525   0.458   1.359  0.00  0.00    +0.127 A 
ATOM     23  C   LIG    1       -3.141   1.798   1.427  0.00  0.00    +0.068 A 
ATOM     24 CL   LIG    1       -1.960   2.410   2.530  0.00  0.00    -0.082 Cl
ATOM     25  C   LIG    1       -3.714   2.719   0.544  0.00  0.00    +0.022 A 
ATOM     26  C   LIG    1       -4.657   2.305  -0.400  0.00  0.00    +0.008 A 
BRANCH  20  28
ATOM     27  C   LIG    1       -7.464   1.009  -1.203  0.00  0.00    +0.043 C 
ATOM     28  C   LIG    1       -6.061   0.502  -1.507  0.00  0.00    +0.141 C 
BRANCH  28  29
ATOM     29  O   LIG    1       -5.675   0.963  -2.800  0.00  0.00    -0.387 OA
ATOM     30  H   LIG    1       -4.720   0.796  -2.886  0.00  0.00    +0.210 HD
ENDBRANCH  28  29
ENDBRANCH  20  28
ENDBRANCH  17  22
ENDBRANCH   1  17
TORSDOF 6