REMARK  Name = BDB003698
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.359   1.649  -0.115  0.00  0.00    +0.104 C 
ATOM      2  C   LIG    1       -1.157   2.817   0.394  0.00  0.00    +0.210 C 
ATOM      3  O   LIG    1       -2.365   2.730   0.599  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1       -0.450   4.089   0.653  0.00  0.00    +0.034 A 
ATOM      5  C   LIG    1        0.901   4.237   0.347  0.00  0.00    +0.034 A 
ATOM      6  C   LIG    1        1.548   5.455   0.594  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1        0.841   6.522   1.150  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -0.511   6.378   1.456  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        1.660   3.124  -0.252  0.00  0.00    +0.211 C 
ATOM     10  O   LIG    1        2.811   3.288  -0.636  0.00  0.00    -0.285 OA
ATOM     11  C   LIG    1       -1.158   5.165   1.208  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1        0.945   1.833  -0.384  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  16
ATOM     13  N   LIG    1       -1.930  -2.211  -0.712  0.00  0.00    -0.300 NA
ATOM     14  C   LIG    1       -1.760  -1.765   0.692  0.00  0.00    +0.103 C 
ATOM     15  C   LIG    1       -1.664  -0.229   0.888  0.00  0.00    +0.120 C 
ATOM     16  N   LIG    1       -0.990   0.393  -0.272  0.00  0.00    -0.323 N 
ATOM     17  C   LIG    1       -1.734   0.147  -1.541  0.00  0.00    +0.120 C 
ATOM     18  C   LIG    1       -2.579  -1.152  -1.501  0.00  0.00    +0.103 C 
BRANCH  13  20
ATOM     19  C   LIG    1       -1.858  -4.641  -0.197  0.00  0.00    +0.020 C 
ATOM     20  C   LIG    1       -2.639  -3.488  -0.820  0.00  0.00    +0.081 C 
ENDBRANCH  13  20
ENDBRANCH   1  16
BRANCH  12  21
ATOM     21  N   LIG    1        1.607   0.629  -0.811  0.00  0.00    -0.211 N 
ATOM     22  H   LIG    1        0.936  -0.149  -0.849  0.00  0.00    +0.174 HD
BRANCH  21  23
ATOM     23  S   LIG    1        2.972   0.246   0.123  0.00  0.00    +0.073 S 
ATOM     24  O   LIG    1        2.828   0.839   1.438  0.00  0.00    -0.150 OA
ATOM     25  O   LIG    1        4.166   0.408  -0.676  0.00  0.00    -0.150 OA
BRANCH  23  26
ATOM     26  C   LIG    1        2.727  -1.511   0.321  0.00  0.00    +0.108 A 
ATOM     27  C   LIG    1        2.307  -2.027   1.550  0.00  0.00    +0.029 A 
ATOM     28  C   LIG    1        2.111  -3.401   1.683  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1        2.336  -4.248   0.595  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1        2.766  -3.727  -0.627  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1        2.968  -2.355  -0.768  0.00  0.00    +0.029 A 
ENDBRANCH  23  26
ENDBRANCH  21  23
ENDBRANCH  12  21
TORSDOF 5