REMARK  Name = BDB016216
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.313   2.018  -0.082  0.00  0.00    +0.075 A 
ATOM      2  N   LIG    1        0.980   1.807   0.372  0.00  0.00    -0.215 N 
ATOM      3  C   LIG    1        1.351   2.801   1.271  0.00  0.00    +0.073 A 
ATOM      4  C   LIG    1        0.214   3.598   1.468  0.00  0.00    +0.002 A 
ATOM      5  C   LIG    1        0.270   4.685   2.364  0.00  0.00    +0.010 A 
ATOM      6  C   LIG    1        1.458   4.966   3.039  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        2.586   4.186   2.823  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1        2.554   3.101   1.940  0.00  0.00    +0.028 A 
ATOM      9  C   LIG    1       -0.808   3.101   0.623  0.00  0.00    +0.038 A 
ENDROOT
BRANCH   1  23
ATOM     10  C   LIG    1       -3.118  -0.864   2.643  0.00  0.00    +0.028 C 
ATOM     11  C   LIG    1       -3.115  -0.939   1.113  0.00  0.00    +0.076 C 
ATOM     12  N   LIG    1       -1.987  -0.151   0.627  0.00  0.00    -0.339 N 
ATOM     13  H   LIG    1       -1.870   0.695   1.187  0.00  0.00    +0.146 HD
ATOM     14  C   LIG    1       -1.907   0.171  -0.746  0.00  0.00    +0.058 A 
ATOM     15  C   LIG    1       -2.506  -0.557  -1.801  0.00  0.00    +0.055 A 
ATOM     16  C   LIG    1       -2.321  -0.128  -3.132  0.00  0.00    +0.025 A 
ATOM     17  C   LIG    1       -1.505   0.953  -3.451  0.00  0.00    +0.003 A 
ATOM     18  C   LIG    1       -0.849   1.632  -2.438  0.00  0.00    +0.012 A 
ATOM     19  N   LIG    1       -3.301  -1.717  -1.697  0.00  0.00    -0.284 N 
ATOM     20  H   LIG    1       -3.734  -2.052  -2.550  0.00  0.00    +0.155 HD
ATOM     21  C   LIG    1       -3.568  -2.564  -0.672  0.00  0.00    +0.219 C 
ATOM     22  O   LIG    1       -4.307  -3.529  -0.887  0.00  0.00    -0.275 OA
ATOM     23  C   LIG    1       -1.028   1.245  -1.103  0.00  0.00    +0.023 A 
ATOM     24  C   LIG    1       -2.938  -2.373   0.667  0.00  0.00    +0.118 C 
ENDBRANCH   1  23
BRANCH   2  25
ATOM     25  S   LIG    1        2.060   0.633  -0.280  0.00  0.00    +0.060 S 
ATOM     26  O   LIG    1        2.312   1.113  -1.629  0.00  0.00    -0.153 OA
ATOM     27  O   LIG    1        3.137   0.529   0.690  0.00  0.00    -0.153 OA
BRANCH  25  28
ATOM     28  C   LIG    1        1.242  -0.950  -0.347  0.00  0.00    +0.226 C 
BRANCH  28  29
ATOM     29  C   LIG    1        2.249  -2.031  -0.654  0.00  0.00    -0.025 A 
ATOM     30  C   LIG    1        2.637  -2.286  -1.978  0.00  0.00    +0.005 A 
ATOM     31  C   LIG    1        3.567  -3.287  -2.262  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1        4.119  -4.041  -1.229  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1        3.744  -3.793   0.090  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1        2.815  -2.793   0.378  0.00  0.00    +0.005 A 
ENDBRANCH  28  29
ENDBRANCH  25  28
ENDBRANCH   2  25
TORSDOF 4