HEADER    PROTEIN                                 16-FEB-24   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Neoglucobrassicin                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-FEB-24         0                                  
HETATM    1  C   UNK     0      -0.917   1.430   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.886   0.234   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.047  -1.058   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.441  -0.659   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.521   0.878   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.855   1.648   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.855  -1.432   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.188  -0.662   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.188   0.878   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.315   2.918   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.803   3.317   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.201   4.804   0.000  0.00  0.00           N+0
HETATM   13  S   UNK     0      -3.892   2.227   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      -2.112   5.893   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -0.572   5.893   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      -0.572   7.433   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.572   4.353   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.968   5.893   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.184   2.021   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.521   3.317   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.297   2.794   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.672   3.440   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.067   3.963   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.432   4.887   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.200   1.900   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.795   2.299   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.954   1.416   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -10.871   3.124   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.688   2.299   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.599  -2.496   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.630  -3.692   0.000  0.00  0.00           C+0
CONECT    1    2    5   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    7    5                                                  
CONECT    5    1    6    4                                                  
CONECT    6    9    5                                                       
CONECT    7    8    4                                                       
CONECT    8    7    9                                                       
CONECT    9    8    6                                                       
CONECT   10    1   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11   19                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   13   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   25   28                                                  
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   29                                                  
CONECT   26   25   19   27                                                  
CONECT   27   26                                                            
CONECT   28   22                                                            
CONECT   29   25                                                            
CONECT   30    3   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END