REMARK  Name = BDB049416
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.685   0.223   0.243  0.00  0.00    -0.285 N 
ATOM      2  H   LIG    1       -1.125  -0.080  -0.546  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1       -0.989   0.530   1.403  0.00  0.00    +0.227 C 
ATOM      4  O   LIG    1       -1.479   0.844   2.484  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1       -5.848   0.150  -0.497  0.00  0.00    +0.059 A 
ATOM      6  C   LIG    1       -5.382   0.551   0.759  0.00  0.00    +0.017 A 
ATOM      7  C   LIG    1       -4.007   0.583   1.029  0.00  0.00    +0.024 A 
ATOM      8  C   LIG    1       -3.081   0.215   0.051  0.00  0.00    +0.033 A 
ATOM      9  C   LIG    1       -3.550  -0.183  -1.207  0.00  0.00    +0.024 A 
ATOM     10  C   LIG    1       -4.922  -0.217  -1.480  0.00  0.00    +0.017 A 
BRANCH   5  11
ATOM     11  C   LIG    1       -7.296   0.097  -0.838  0.00  0.00    +0.339 C 
ATOM     12  O   LIG    1       -7.717  -0.251  -1.930  0.00  0.00    -0.245 OA
BRANCH  11  14
ATOM     13  C   LIG    1       -9.458   0.459  -0.034  0.00  0.00    +0.280 C 
ATOM     14  O   LIG    1       -8.053   0.484   0.219  0.00  0.00    -0.464 OA
ENDBRANCH  11  14
ENDBRANCH   5  11
ENDBRANCH   1   8
BRANCH   3  15
ATOM     15  C   LIG    1        0.518   0.460   1.217  0.00  0.00    +0.173 C 
BRANCH  15  16
ATOM     16  S   LIG    1        1.039  -1.280   1.149  0.00  0.00    -0.079 S 
BRANCH  16  17
ATOM     17  C   LIG    1        2.712  -1.073   0.802  0.00  0.00    +0.168 A 
ATOM     18  N   LIG    1        3.569  -2.127   0.910  0.00  0.00    -0.333 N 
ATOM     19  H   LIG    1        3.315  -3.061   1.194  0.00  0.00    +0.168 HD
ATOM     20  C   LIG    1        4.820  -1.680   0.571  0.00  0.00    +0.067 A 
ATOM     21  C   LIG    1        4.632  -0.334   0.267  0.00  0.00    +0.093 A 
ATOM     22  C   LIG    1        5.731   0.446  -0.127  0.00  0.00    +0.075 A 
ATOM     23  C   LIG    1        6.992  -0.159  -0.203  0.00  0.00    +0.122 A 
ATOM     24  C   LIG    1        7.142  -1.516   0.110  0.00  0.00    +0.048 A 
ATOM     25  C   LIG    1        6.060  -2.312   0.505  0.00  0.00    +0.031 A 
ATOM     26  N   LIG    1        3.312   0.025   0.414  0.00  0.00    -0.222 NA
BRANCH  23  27
ATOM     27  O   LIG    1        8.155   0.468  -0.570  0.00  0.00    -0.495 OA
ATOM     28  C   LIG    1        8.066   1.852  -0.884  0.00  0.00    +0.277 C 
ENDBRANCH  23  27
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   3  15
TORSDOF 7