REMARK  Name = BDB045366
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.127   1.339  -0.490  0.00  0.00    -0.187 N 
ATOM      2  C   LIG    1       -0.122   0.787  -0.763  0.00  0.00    +0.219 A 
ATOM      3  N   LIG    1       -0.986   1.760  -0.963  0.00  0.00    -0.101 NA
ATOM      4  N   LIG    1       -0.308   2.924  -0.767  0.00  0.00    -0.022 NA
ATOM      5  N   LIG    1        0.953   2.691  -0.448  0.00  0.00    -0.038 NA
ENDROOT
BRANCH   1   9
ATOM      6  C   LIG    1        5.044  -0.169   0.195  0.00  0.00    +0.059 A 
ATOM      7  C   LIG    1        4.056  -1.012  -0.323  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1        2.758  -0.535  -0.560  0.00  0.00    +0.029 A 
ATOM      9  C   LIG    1        2.428   0.794  -0.271  0.00  0.00    +0.070 A 
ATOM     10  C   LIG    1        3.435   1.641   0.233  0.00  0.00    +0.029 A 
ATOM     11  C   LIG    1        4.729   1.163   0.469  0.00  0.00    +0.017 A 
BRANCH   6  13
ATOM     12  O   LIG    1        6.741  -1.873   0.204  0.00  0.00    -0.245 OA
ATOM     13  C   LIG    1        6.399  -0.727   0.425  0.00  0.00    +0.337 C 
BRANCH  13  14
ATOM     14  O   LIG    1        7.258   0.179   0.922  0.00  0.00    -0.477 OA
ATOM     15  H   LIG    1        8.097  -0.318   1.020  0.00  0.00    +0.295 HD
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  16
ATOM     16  S   LIG    1       -0.534  -0.900  -0.725  0.00  0.00    -0.046 S 
BRANCH  16  17
ATOM     17  C   LIG    1       -2.228  -0.779  -0.964  0.00  0.00    +0.043 C 
ATOM     18  C   LIG    1       -3.167  -0.615   0.155  0.00  0.00    +0.015 A 
ATOM     19  C   LIG    1       -4.491  -0.570  -0.285  0.00  0.00    +0.101 A 
ATOM     20  C   LIG    1       -5.585  -0.418   0.550  0.00  0.00    +0.028 A 
ATOM     21  C   LIG    1       -5.330  -0.303   1.914  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -4.011  -0.344   2.395  0.00  0.00    +0.001 A 
ATOM     23  S   LIG    1       -4.547  -0.744  -2.020  0.00  0.00    +0.020 S 
ATOM     24  O   LIG    1       -5.157  -2.022  -2.320  0.00  0.00    -0.165 OA
ATOM     25  O   LIG    1       -5.016   0.502  -2.587  0.00  0.00    -0.165 OA
ATOM     26  C   LIG    1       -2.927  -0.499   1.519  0.00  0.00    +0.011 A 
ATOM     27  C   LIG    1       -2.827  -0.864  -2.162  0.00  0.00    +0.155 C 
ENDBRANCH  16  17
ENDBRANCH   2  16
TORSDOF 5