REMARK  Name = BDB016261
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.236  -1.011  -0.098  0.00  0.00    +0.077 A 
ATOM      2  N   LIG    1        1.089  -0.769   0.971  0.00  0.00    -0.210 N 
ATOM      3  C   LIG    1        1.734  -1.939   1.359  0.00  0.00    +0.073 A 
ATOM      4  C   LIG    1        1.244  -2.953   0.522  0.00  0.00    +0.002 A 
ATOM      5  C   LIG    1        1.714  -4.273   0.678  0.00  0.00    +0.010 A 
ATOM      6  C   LIG    1        2.662  -4.560   1.661  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        3.139  -3.552   2.487  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1        2.687  -2.235   2.353  0.00  0.00    +0.028 A 
ATOM      9  C   LIG    1        0.314  -2.364  -0.369  0.00  0.00    +0.038 A 
ENDROOT
BRANCH   1  22
ATOM     10  C   LIG    1       -4.456  -1.033   0.664  0.00  0.00    +0.052 C 
ATOM     11  C   LIG    1       -3.459  -0.201   1.468  0.00  0.00    +0.179 C 
ATOM     12  O   LIG    1       -2.151  -0.235   0.921  0.00  0.00    -0.486 OA
ATOM     13  C   LIG    1       -1.841   0.402  -0.246  0.00  0.00    +0.151 A 
ATOM     14  C   LIG    1       -2.588   1.371  -0.930  0.00  0.00    +0.076 A 
ATOM     15  C   LIG    1       -2.120   1.832  -2.178  0.00  0.00    +0.027 A 
ATOM     16  C   LIG    1       -0.922   1.379  -2.727  0.00  0.00    +0.003 A 
ATOM     17  C   LIG    1       -0.158   0.456  -2.030  0.00  0.00    +0.014 A 
ATOM     18  N   LIG    1       -3.788   1.974  -0.516  0.00  0.00    -0.282 N 
ATOM     19  H   LIG    1       -4.249   2.593  -1.172  0.00  0.00    +0.155 HD
ATOM     20  C   LIG    1       -4.448   1.945   0.668  0.00  0.00    +0.221 C 
ATOM     21  O   LIG    1       -5.497   2.585   0.775  0.00  0.00    -0.275 OA
ATOM     22  C   LIG    1       -0.598  -0.021  -0.789  0.00  0.00    +0.044 A 
ATOM     23  C   LIG    1       -3.878   1.204   1.831  0.00  0.00    +0.140 C 
ENDBRANCH   1  22
BRANCH   2  24
ATOM     24  S   LIG    1        1.526   0.807   1.503  0.00  0.00    +0.085 S 
ATOM     25  O   LIG    1        2.388   0.671   2.660  0.00  0.00    -0.148 OA
ATOM     26  O   LIG    1        0.300   1.579   1.577  0.00  0.00    -0.148 OA
BRANCH  24  27
ATOM     27  C   LIG    1        2.522   1.444   0.179  0.00  0.00    +0.111 A 
ATOM     28  C   LIG    1        3.673   0.754  -0.214  0.00  0.00    +0.029 A 
ATOM     29  C   LIG    1        4.445   1.253  -1.263  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1        4.072   2.434  -1.906  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1        2.930   3.126  -1.500  0.00  0.00    +0.002 A 
ATOM     32  C   LIG    1        2.152   2.635  -0.452  0.00  0.00    +0.029 A 
ENDBRANCH  24  27
ENDBRANCH   2  24
TORSDOF 3