REMARK  Name = BDB002691
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.033  -0.702   1.435  0.00  0.00    -0.239 N 
ATOM      2  C   LIG    1       -0.299  -0.487   1.683  0.00  0.00    +0.206 A 
ATOM      3  N   LIG    1       -0.439   0.297   2.727  0.00  0.00    -0.121 NA
ATOM      4  N   LIG    1        0.824   0.611   3.180  0.00  0.00    -0.132 NA
ATOM      5  C   LIG    1        1.705   0.012   2.397  0.00  0.00    +0.153 A 
ENDROOT
BRANCH   1   6
ATOM      6  N   LIG    1        1.614  -1.496   0.391  0.00  0.00    -0.239 N 
ATOM      7  H   LIG    1        0.887  -2.037  -0.081  0.00  0.00    +0.143 HD
ATOM      8  H   LIG    1        2.000  -0.889  -0.334  0.00  0.00    +0.143 HD
ENDBRANCH   1   6
BRANCH   2   9
ATOM      9  S   LIG    1       -1.558  -1.183   0.722  0.00  0.00    -0.081 S 
BRANCH   9  10
ATOM     10  C   LIG    1       -3.012  -0.347   1.443  0.00  0.00    +0.118 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -4.305  -0.803   0.768  0.00  0.00    +0.240 C 
BRANCH  11  12
ATOM     12  O   LIG    1       -4.350  -0.290  -0.566  0.00  0.00    -0.491 OA
BRANCH  12  13
ATOM     13  C   LIG    1       -5.439  -0.614  -1.326  0.00  0.00    +0.121 A 
ATOM     14  C   LIG    1       -5.405  -0.113  -2.632  0.00  0.00    +0.048 A 
ATOM     15  C   LIG    1       -6.454  -0.367  -3.518  0.00  0.00    +0.042 A 
ATOM     16  C   LIG    1       -7.536  -1.122  -3.090  0.00  0.00    +0.124 A 
ATOM     17  F   LIG    1       -8.546  -1.369  -3.935  0.00  0.00    -0.205 F 
ATOM     18  C   LIG    1       -7.588  -1.626  -1.796  0.00  0.00    +0.042 A 
ATOM     19  C   LIG    1       -6.537  -1.372  -0.909  0.00  0.00    +0.048 A 
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   2   9
BRANCH   5  20
ATOM     20  C   LIG    1        3.188   0.088   2.512  0.00  0.00    +0.113 C 
BRANCH  20  21
ATOM     21  C   LIG    1        3.814   1.038   1.503  0.00  0.00    -0.032 A 
ATOM     22  C   LIG    1        4.618   0.607   0.406  0.00  0.00    -0.014 A 
ATOM     23  C   LIG    1        5.134   1.589  -0.481  0.00  0.00    -0.018 A 
ATOM     24  C   LIG    1        5.927   1.209  -1.577  0.00  0.00    +0.008 A 
ATOM     25  C   LIG    1        6.226  -0.129  -1.818  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1        5.735  -1.105  -0.965  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1        4.854   2.947  -0.271  0.00  0.00    +0.008 A 
ATOM     28  C   LIG    1        4.071   3.358   0.802  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1        4.945  -0.743   0.130  0.00  0.00    +0.009 A 
ATOM     30  C   LIG    1        3.556   2.413   1.679  0.00  0.00    +0.004 A 
ENDBRANCH  20  21
ENDBRANCH   5  20
TORSDOF 8