REMARK  Name = BDB012117
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.844   0.231   1.745  0.00  0.00    -0.003 A 
ATOM      2  C   LIG    1       -1.040   1.274   1.284  0.00  0.00    -0.028 A 
ATOM      3  C   LIG    1       -1.500   2.558   0.661  0.00  0.00    +0.045 C 
ATOM      4  C   LIG    1        0.374   0.997   1.490  0.00  0.00    +0.047 A 
ATOM      5  C   LIG    1        0.563  -0.198   2.153  0.00  0.00    +0.058 A 
ATOM      6  S   LIG    1       -0.889  -1.004   2.485  0.00  0.00    -0.100 S 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1        1.478   1.889   1.136  0.00  0.00    +0.245 C 
ATOM      8  N   LIG    1        2.585   1.367   0.512  0.00  0.00    -0.307 N 
ATOM      9  H   LIG    1        3.239   2.104   0.285  0.00  0.00    +0.149 HD
ATOM     10  O   LIG    1        1.445   3.097   1.365  0.00  0.00    -0.270 OA
BRANCH   8  11
ATOM     11  C   LIG    1        2.585   0.211  -0.366  0.00  0.00    +0.145 C 
BRANCH  11  12
ATOM     12  C   LIG    1        4.002  -0.182  -0.652  0.00  0.00    +0.037 A 
ATOM     13  C   LIG    1        4.553  -1.260   0.235  0.00  0.00    +0.254 A 
ATOM     14  O   LIG    1        3.897  -1.764   1.141  0.00  0.00    -0.268 OA
ATOM     15  N   LIG    1        5.839  -1.663  -0.019  0.00  0.00    -0.326 N 
ATOM     16  H   LIG    1        6.192  -2.388   0.593  0.00  0.00    +0.169 HD
ATOM     17  C   LIG    1        6.632  -1.156  -1.018  0.00  0.00    +0.016 A 
ATOM     18  C   LIG    1        8.013  -1.719  -1.146  0.00  0.00    +0.063 C 
ATOM     19  C   LIG    1        6.139  -0.199  -1.818  0.00  0.00    +0.024 A 
ATOM     20  C   LIG    1        4.786   0.307  -1.641  0.00  0.00    -0.039 A 
ATOM     21  C   LIG    1        4.384   1.383  -2.611  0.00  0.00    +0.044 C 
ENDBRANCH  11  12
ENDBRANCH   8  11
ENDBRANCH   4   7
BRANCH   1  22
ATOM     22  C   LIG    1       -3.362   0.030   1.764  0.00  0.00    +0.029 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -3.956  -0.554   0.446  0.00  0.00    -0.001 C 
ATOM     24  C   LIG    1       -3.922   0.378  -0.773  0.00  0.00    +0.019 C 
ATOM     25  C   LIG    1       -4.582  -0.278  -1.988  0.00  0.00    +0.081 C 
ATOM     26  N   LIG    1       -3.954  -1.556  -2.318  0.00  0.00    -0.316 NA
ATOM     27  H   LIG    1       -4.428  -1.968  -3.121  0.00  0.00    +0.122 HD
ATOM     28  C   LIG    1       -4.012  -2.487  -1.192  0.00  0.00    +0.081 C 
ATOM     29  C   LIG    1       -3.334  -1.908   0.050  0.00  0.00    +0.019 C 
ENDBRANCH  22  23
BRANCH  22  31
ATOM     30  C   LIG    1       -5.544   1.020   2.691  0.00  0.00    +0.004 C 
ATOM     31  C   LIG    1       -4.094   1.283   2.301  0.00  0.00    +0.005 C 
ENDBRANCH  22  31
ENDBRANCH   1  22
TORSDOF 6