REMARK  Name = BDB037112
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.004  -1.704  -1.079  0.00  0.00    +0.263 C 
ATOM      2  N   LIG    1        2.119  -0.972  -0.646  0.00  0.00    -0.181 N 
ATOM      3  H   LIG    1        2.009  -0.150  -0.066  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.039  -2.543  -1.964  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1       -2.709  -1.341  -0.496  0.00  0.00    +0.126 A 
ATOM      6  C   LIG    1       -2.752  -0.796   0.799  0.00  0.00    +0.016 A 
ATOM      7  C   LIG    1       -1.549  -0.552   1.487  0.00  0.00    +0.010 A 
ATOM      8  C   LIG    1       -0.319  -0.849   0.902  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1       -0.276  -1.389  -0.386  0.00  0.00    +0.042 A 
ATOM     10  C   LIG    1       -1.473  -1.640  -1.077  0.00  0.00    +0.059 A 
BRANCH   5  12
ATOM     11  C   LIG    1       -3.921  -2.099  -2.410  0.00  0.00    +0.277 C 
ATOM     12  O   LIG    1       -3.922  -1.536  -1.102  0.00  0.00    -0.495 OA
ENDBRANCH   5  12
BRANCH   6  13
ATOM     13  C   LIG    1       -4.061  -0.435   1.464  0.00  0.00    +0.182 C 
BRANCH  13  14
ATOM     14  N   LIG    1       -4.345   0.987   1.327  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1       -3.975   1.849   2.301  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1       -4.409   3.031   1.854  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1       -5.057   2.932   0.610  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1       -5.005   1.595   0.295  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  S   LIG    1        3.631  -1.166  -1.330  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1        4.161  -2.450  -0.929  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1        3.587  -0.733  -2.708  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1        4.537   0.077  -0.432  0.00  0.00    +0.112 A 
ATOM     23  C   LIG    1        4.448   1.410  -0.839  0.00  0.00    +0.074 A 
ATOM     24  C   LIG    1        5.149   2.377  -0.129  0.00  0.00    +0.119 A 
ATOM     25  C   LIG    1        5.939   2.033   0.966  0.00  0.00    +0.045 A 
ATOM     26  C   LIG    1        6.033   0.695   1.357  0.00  0.00    +0.005 A 
ATOM     27  C   LIG    1        5.333  -0.289   0.658  0.00  0.00    +0.029 A 
BRANCH  24  28
ATOM     28  O   LIG    1        5.033   3.670  -0.541  0.00  0.00    -0.507 OA
ATOM     29  H   LIG    1        5.631   4.225  -0.013  0.00  0.00    +0.292 HD
ENDBRANCH  24  28
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 7