REMARK  Name = BDB039733
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.059  -0.463   0.007  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -2.097  -1.017  -0.752  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -1.939  -1.685  -1.495  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.253   0.428   0.822  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        4.809  -1.493  -0.472  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        3.770  -0.693   0.041  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        2.448  -1.037  -0.249  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.077  -2.126  -1.016  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        0.658  -2.108  -1.058  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.242  -1.010  -0.318  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        3.089  -2.941  -1.535  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.347  -0.361   0.174  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        4.429  -2.606  -1.253  0.00  0.00    +0.024 A 
BRANCH   5  14
ATOM     14  N   LIG    1        6.149  -1.208  -0.220  0.00  0.00    -0.333 N 
ATOM     15  C   LIG    1        7.212  -1.921  -0.923  0.00  0.00    +0.129 C 
BRANCH  14  16
ATOM     16  C   LIG    1        6.572  -0.148   0.703  0.00  0.00    +0.104 C 
BRANCH  16  18
ATOM     17  C   LIG    1        7.169   2.292   0.911  0.00  0.00    +0.005 C 
ATOM     18  C   LIG    1        6.721   1.186  -0.031  0.00  0.00    +0.015 C 
ENDBRANCH  16  18
ENDBRANCH  14  16
ENDBRANCH   5  14
ENDBRANCH   1  10
BRANCH   2  19
ATOM     19  S   LIG    1       -3.708  -0.824  -0.392  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1       -4.397  -1.574  -1.423  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.857  -1.151   1.007  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -4.074   0.891  -0.686  0.00  0.00    +0.116 A 
ATOM     23  C   LIG    1       -5.166   1.511  -0.049  0.00  0.00    +0.009 A 
ATOM     24  C   LIG    1       -5.379   2.882  -0.296  0.00  0.00    +0.010 A 
ATOM     25  C   LIG    1       -4.551   3.606  -1.157  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -3.495   2.972  -1.799  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -3.256   1.617  -1.571  0.00  0.00    +0.029 A 
BRANCH  23  28
ATOM     28  C   LIG    1       -6.122   0.810   0.819  0.00  0.00    -0.016 A 
ATOM     29  C   LIG    1       -6.102   1.000   2.209  0.00  0.00    +0.008 A 
ATOM     30  C   LIG    1       -7.023   0.348   3.033  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1       -7.979  -0.499   2.476  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -8.015  -0.695   1.097  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -7.095  -0.043   0.273  0.00  0.00    +0.008 A 
ENDBRANCH  23  28
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 7