REMARK  Name = BDB039824
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        2.392  -0.048  -2.105  0.00  0.00    +0.078 S 
ATOM      2  O   LIG    1        2.699   1.358  -2.254  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1        2.850  -1.047  -3.045  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   5
ATOM      4  C   LIG    1        2.380  -0.055   0.660  0.00  0.00    +0.147 A 
ATOM      5  C   LIG    1        3.006  -0.510  -0.501  0.00  0.00    +0.152 A 
ATOM      6  C   LIG    1        4.143  -1.330  -0.421  0.00  0.00    +0.055 A 
ATOM      7  C   LIG    1        4.650  -1.706   0.825  0.00  0.00    +0.035 A 
ATOM      8  C   LIG    1        3.998  -1.263   1.985  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1        2.866  -0.448   1.906  0.00  0.00    +0.049 A 
BRANCH   7  10
ATOM     10  N   LIG    1        5.786  -2.522   1.004  0.00  0.00    -0.286 N 
ATOM     11  H   LIG    1        6.035  -2.734   1.962  0.00  0.00    +0.155 HD
ATOM     12  C   LIG    1        6.617  -3.037   0.026  0.00  0.00    +0.214 C 
ATOM     13  O   LIG    1        6.536  -2.847  -1.181  0.00  0.00    -0.276 OA
ATOM     14  C   LIG    1        7.729  -3.877   0.602  0.00  0.00    +0.109 C 
ENDBRANCH   7  10
BRANCH   4  15
ATOM     15  O   LIG    1        1.235   0.690   0.597  0.00  0.00    -0.490 OA
BRANCH  15  17
ATOM     16  C   LIG    1        0.286   2.878   0.526  0.00  0.00    +0.048 C 
ATOM     17  C   LIG    1        1.487   2.057   0.959  0.00  0.00    +0.226 C 
ENDBRANCH  15  17
ENDBRANCH   4  15
ENDBRANCH   1   5
BRANCH   1  18
ATOM     18  N   LIG    1        0.750  -0.218  -1.946  0.00  0.00    -0.179 N 
ATOM     19  H   LIG    1        0.400  -0.224  -0.989  0.00  0.00    +0.177 HD
ATOM     20  C   LIG    1       -0.139   0.201  -2.943  0.00  0.00    +0.298 C 
ATOM     21  O   LIG    1        0.183   0.410  -4.103  0.00  0.00    -0.265 OA
BRANCH  20  22
ATOM     22  C   LIG    1       -1.481   0.371  -2.430  0.00  0.00    +0.192 A 
ATOM     23  O   LIG    1       -1.722   0.167  -1.094  0.00  0.00    -0.450 OA
ATOM     24  C   LIG    1       -3.044   0.412  -0.882  0.00  0.00    +0.138 A 
ATOM     25  C   LIG    1       -3.665   0.768  -2.067  0.00  0.00    +0.021 A 
ATOM     26  C   LIG    1       -5.034   1.051  -2.032  0.00  0.00    +0.013 A 
ATOM     27  C   LIG    1       -5.707   0.964  -0.796  0.00  0.00    +0.024 A 
ATOM     28  C   LIG    1       -5.071   0.617   0.416  0.00  0.00    +0.033 A 
ATOM     29  C   LIG    1       -3.695   0.320   0.351  0.00  0.00    +0.070 A 
ATOM     30  C   LIG    1       -2.654   0.741  -3.061  0.00  0.00    +0.063 A 
BRANCH  28  31
ATOM     31  N   LIG    1       -5.786   0.528   1.620  0.00  0.00    -0.336 N 
ATOM     32  C   LIG    1       -5.054   0.383   2.877  0.00  0.00    +0.129 C 
ATOM     33  C   LIG    1       -7.090   1.184   1.721  0.00  0.00    +0.129 C 
ENDBRANCH  28  31
ENDBRANCH  20  22
ENDBRANCH   1  18
TORSDOF 7