frag_21.mol2

药物开发中的基于结构的从头设计代码

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

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 22:23:49 1998

@<TRIPOS>MOLECULE
acetamide
    9     8     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 N           0.0494   -0.3175   -0.1306 N.am      1 NAMIDE      0.0000 
      2 C           1.3402   -0.0100    0.1241 C.2       1 NAMIDE      0.0000 
      3 O           1.6806    1.0841    0.5472 O.2       1 NAMIDE      0.0000 
      4 C4          2.3878   -1.0654   -0.1283 C.3       1 NAMIDE      0.0000 
      5 H1         -0.2065   -1.2212   -0.4774 H.spc     1 NAMIDE      0.0000 
      6 H2         -0.6665    0.3642    0.0278 H.spc     1 NAMIDE      0.0000 
      7 H3          2.1765   -1.9523    0.4878 H.spc     1 NAMIDE      0.0000 
      8 H4          3.3931   -0.6934    0.1230 H.spc     1 NAMIDE      0.0000 
      9 H5          2.3743   -1.3542   -1.1900 H.spc     1 NAMIDE      0.0000 
@<TRIPOS>BOND
     1    1    2 am   
     2    2    3 2    
     3    2    4 1    
     4    1    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