REMARK  Name = BDB039760
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.272   0.079  -1.125  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        0.726   0.129   0.196  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        0.070   0.267   0.960  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.007  -0.098  -2.085  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -5.600   0.675  -0.165  0.00  0.00    +0.050 A 
ATOM      6  C   LIG    1       -4.319   0.569   0.413  0.00  0.00    +0.115 A 
ATOM      7  C   LIG    1       -3.222   0.436  -0.445  0.00  0.00    +0.155 A 
ATOM      8  C   LIG    1       -3.324   0.399  -1.831  0.00  0.00    +0.022 A 
ATOM      9  C   LIG    1       -2.000   0.253  -2.319  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1       -1.165   0.214  -1.219  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -4.596   0.503  -2.412  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -1.911   0.323  -0.074  0.00  0.00    -0.449 OA
ATOM     13  C   LIG    1       -5.709   0.640  -1.569  0.00  0.00    +0.025 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -6.950   2.099   1.237  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -6.813   0.817   0.540  0.00  0.00    -0.335 N 
ATOM     16  C   LIG    1       -7.185  -0.355   1.337  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
BRANCH   6  17
ATOM     17  C   LIG    1       -4.044   0.583   1.812  0.00  0.00    +0.105 C 
ATOM     18  N   LIG    1       -3.817   0.587   2.951  0.00  0.00    -0.191 NA
ENDBRANCH   6  17
ENDBRANCH   1  10
BRANCH   2  19
ATOM     19  S   LIG    1        2.318   0.320   0.622  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1        2.312   0.423   2.067  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1        2.844   1.376  -0.211  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1        3.095  -1.234   0.230  0.00  0.00    +0.116 A 
ATOM     23  C   LIG    1        4.478  -1.303  -0.024  0.00  0.00    +0.009 A 
ATOM     24  C   LIG    1        5.019  -2.558  -0.370  0.00  0.00    +0.010 A 
ATOM     25  C   LIG    1        4.222  -3.702  -0.442  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1        2.864  -3.621  -0.159  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1        2.299  -2.392   0.180  0.00  0.00    +0.029 A 
BRANCH  23  28
ATOM     28  C   LIG    1        5.399  -0.165   0.096  0.00  0.00    -0.016 A 
ATOM     29  C   LIG    1        5.768   0.331   1.357  0.00  0.00    +0.008 A 
ATOM     30  C   LIG    1        6.658   1.401   1.472  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1        7.195   1.987   0.328  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1        6.843   1.505  -0.930  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1        5.953   0.435  -1.046  0.00  0.00    +0.008 A 
ENDBRANCH  23  28
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 6