REMARK  Name = BDB003116
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.442  -0.652   0.908  0.00  0.00    +0.212 A 
ATOM      2  N   LIG    1       -0.111  -0.645   1.057  0.00  0.00    -0.184 NA
ATOM      3  C   LIG    1        0.500   0.517   0.740  0.00  0.00    +0.248 A 
ATOM      4  O   LIG    1        1.855   0.484   0.916  0.00  0.00    -0.445 OA
ATOM      5  C   LIG    1        2.471   0.612  -0.353  0.00  0.00    +0.334 C 
ATOM      6  N   LIG    1        2.708   2.014  -0.689  0.00  0.00    -0.303 N 
ATOM      7  H   LIG    1        3.698   2.250  -0.579  0.00  0.00    +0.150 HD
ATOM      8  C   LIG    1        1.836   3.064  -0.427  0.00  0.00    +0.040 A 
ATOM      9  C   LIG    1        0.484   2.937  -0.033  0.00  0.00    +0.028 A 
ATOM     10  C   LIG    1       -0.290   4.120   0.086  0.00  0.00    +0.012 A 
ATOM     11  C   LIG    1        0.234   5.384  -0.181  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1        1.552   5.502  -0.586  0.00  0.00    +0.002 A 
ATOM     13  C   LIG    1        2.333   4.355  -0.716  0.00  0.00    +0.024 A 
ATOM     14  C   LIG    1       -0.156   1.649   0.284  0.00  0.00    +0.156 A 
ATOM     15  N   LIG    1       -1.497   1.570   0.144  0.00  0.00    -0.141 NA
ATOM     16  N   LIG    1       -2.146   0.404   0.455  0.00  0.00    -0.122 NA
ENDROOT
BRANCH   5  17
ATOM     17  C   LIG    1        3.844  -0.098  -0.276  0.00  0.00    +0.222 C 
ATOM     18  O   LIG    1        4.902   0.534  -0.377  0.00  0.00    -0.286 OA
BRANCH  17  19
ATOM     19  C   LIG    1        3.906  -1.582  -0.090  0.00  0.00    +0.023 A 
ATOM     20  C   LIG    1        5.166  -2.169   0.107  0.00  0.00    +0.011 A 
ATOM     21  C   LIG    1        5.290  -3.549   0.280  0.00  0.00    +0.001 A 
ATOM     22  C   LIG    1        4.157  -4.357   0.257  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1        2.901  -3.786   0.058  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1        2.774  -2.405  -0.119  0.00  0.00    +0.011 A 
ENDBRANCH  17  19
ENDBRANCH   5  17
BRANCH   1  25
ATOM     25  S   LIG    1       -2.279  -2.173   1.268  0.00  0.00    -0.084 S 
BRANCH  25  26
ATOM     26  C   LIG    1       -3.828  -1.542   1.996  0.00  0.00    +0.077 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -5.053  -1.831   1.125  0.00  0.00    +0.011 C 
BRANCH  27  29
ATOM     28  C   LIG    1       -6.387  -1.286  -0.942  0.00  0.00    +0.004 C 
ATOM     29  C   LIG    1       -5.103  -1.020  -0.171  0.00  0.00    -0.003 C 
ENDBRANCH  27  29
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH   1  25
TORSDOF 6