frag_22.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 40 行

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

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 22:25:43 1998

@<TRIPOS>MOLECULE
N-methyl formamide
    9     8     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 N           0.0519   -0.4695    0.0430 N.am      1 NAMIDE      0.0000 
      2 C           1.2465    0.1577    0.1248 C.2       1 NAMIDE      0.0000 
      3 O           1.3618    1.3619    0.2874 O.2       1 NAMIDE      0.0000 
      4 C4         -1.1838    0.3000    0.1499 C.3       1 NAMIDE      0.0000 
      5 H1          2.1678   -0.4201    0.0443 H.spc     1 NAMIDE      0.0000 
      6 H2          0.0012   -1.4627   -0.0911 H.spc     1 NAMIDE      0.0000 
      7 H3         -1.2298    1.0524   -0.6526 H.spc     1 NAMIDE      0.0000 
      8 H4         -1.2251    0.8132    1.1231 H.spc     1 NAMIDE      0.0000 
      9 H5         -2.0675   -0.3524    0.0644 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    
@<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