frag_23.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 46 行

#	Name:			N-methyl acetamide
#	Creating user name:	arthur
#	Creation time:		Thu Jan 15 22:22:09 1998

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 22:27:17 1998

@<TRIPOS>MOLECULE
N-methyl acetamide
   12    11     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 N           0.0519   -0.4759    0.0254 N.am      1 NAMIDE      0.0000 
      2 C           1.2259    0.1294    0.3194 C.2       1 NAMIDE      0.0000 
      3 O           1.3036    1.3113    0.6172 O.2       1 NAMIDE      0.0000 
      4 C4         -1.1890    0.2921    0.0581 C.3       1 NAMIDE      0.0000 
      5 C5          2.4821   -0.7039    0.2728 C.3       1 NAMIDE      0.0000 
      6 H2          0.0139   -1.4488   -0.2168 H.spc     1 NAMIDE      0.0000 
      7 H3         -1.1366    1.1233   -0.6620 H.spc     1 NAMIDE      0.0000 
      8 H4         -1.3512    0.7030    1.0665 H.spc     1 NAMIDE      0.0000 
      9 H5         -2.0547   -0.3377   -0.2025 H.spc     1 NAMIDE      0.0000 
     10 H1          2.4003   -1.5371    0.9868 H.spc     1 NAMIDE      0.0000 
     11 H6          3.3666   -0.1022    0.5333 H.spc     1 NAMIDE      0.0000 
     12 H7          2.6189   -1.1110   -0.7403 H.spc     1 NAMIDE      0.0000 
@<TRIPOS>BOND
     1    1    2 am   
     2    2    3 2    
     3    1    4 1    
     4    2    5 1    
     5    1    6 1    
     6    4    7 1    
     7    4    8 1    
     8    4    9 1    
     9    5   10 1    
    10    5   11 1    
    11    5   12 1    
@<TRIPOS>SUBSTRUCTURE
     1 NAMIDE      1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>NORMAL
@<TRIPOS>FF_PBC
FORCE_FIELD_SETUP_FEATURE Force Field Setup information
v1.0  0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NONE 0 0 0 0 0 0 0 0 0 0 0 0 0