REMARK  Name = BDB044088
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.821   2.459  -0.534  0.00  0.00    +0.113 C 
ATOM      2  N   LIG    1        1.947   1.574  -0.239  0.00  0.00    -0.338 N 
ATOM      3  C   LIG    1        3.035   2.022   0.479  0.00  0.00    +0.105 A 
ATOM      4  C   LIG    1        3.941   0.977   0.529  0.00  0.00    +0.041 A 
ATOM      5  C   LIG    1        3.394  -0.111  -0.198  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1        3.135   3.354   1.030  0.00  0.00    +0.261 C 
ATOM      7  O   LIG    1        4.122   3.806   1.601  0.00  0.00    -0.269 OA
ATOM      8  N   LIG    1        2.014   4.138   0.854  0.00  0.00    -0.308 N 
ATOM      9  H   LIG    1        2.056   4.999   1.384  0.00  0.00    +0.149 HD
ATOM     10  C   LIG    1        2.166   0.298  -0.680  0.00  0.00    +0.095 A 
ATOM     11  C   LIG    1        0.722   3.537   0.564  0.00  0.00    +0.130 C 
ENDROOT
BRANCH   5  12
ATOM     12  C   LIG    1        4.037  -1.416  -0.401  0.00  0.00    -0.009 A 
ATOM     13  C   LIG    1        3.487  -2.471  -1.102  0.00  0.00    +0.053 A 
ATOM     14  S   LIG    1        4.514  -3.841  -1.139  0.00  0.00    -0.104 S 
ATOM     15  C   LIG    1        5.705  -3.036  -0.215  0.00  0.00    +0.046 A 
ATOM     16  C   LIG    1        5.327  -1.752   0.113  0.00  0.00    +0.016 A 
ENDBRANCH   5  12
BRANCH   1  17
ATOM     17  C   LIG    1       -0.514   1.765  -0.827  0.00  0.00    +0.122 C 
BRANCH  17  20
ATOM     18  N   LIG    1       -2.058   0.057  -0.097  0.00  0.00    -0.315 N 
ATOM     19  H   LIG    1       -2.136  -0.144  -1.085  0.00  0.00    +0.149 HD
ATOM     20  C   LIG    1       -1.049   0.910   0.304  0.00  0.00    +0.215 C 
ATOM     21  O   LIG    1       -0.668   1.005   1.463  0.00  0.00    -0.276 OA
BRANCH  18  22
ATOM     22  C   LIG    1       -2.610  -0.912   0.834  0.00  0.00    +0.110 C 
BRANCH  22  24
ATOM     23  C   LIG    1       -4.453  -2.472   1.489  0.00  0.00    +0.012 C 
ATOM     24  C   LIG    1       -3.960  -1.518   0.385  0.00  0.00    -0.022 C 
ATOM     25  C   LIG    1       -5.011  -0.413   0.182  0.00  0.00    +0.012 C 
ATOM     26  C   LIG    1       -3.801  -2.320  -0.918  0.00  0.00    +0.012 C 
ENDBRANCH  22  24
ENDBRANCH  18  22
ENDBRANCH  17  20
ENDBRANCH   1  17
TORSDOF 5