frag_07.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 43 行

#	Name:			methylamine
#	Creating user name:	arthur
#	Creation time:		Tue Jan 20 16:13:55 1998

#	Modifying user name:	arthur
#	Modification time:	Tue Jan 20 16:15:33 1998

@<TRIPOS>MOLECULE
methylamine
    8     7     1     1     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 N1          0.0000    0.0011   -0.2573 N.4       1 AMMONIA    -0.3327 
      2 C1          0.0000    1.3982    0.2303 C.3       1 AMMONIA    -0.0188 
      3 H2          0.8727   -0.5372    0.0883 H.spc     1 AMMONIA     0.1180 
      4 H3         -0.8726   -0.5373    0.0887 H.spc     1 AMMONIA     0.1180 
      5 H5         -0.8945    1.9319   -0.1298 H.spc     1 AMMONIA     0.0386 
      6 H6          0.8940    1.9321   -0.1306 H.spc     1 AMMONIA     0.0386 
      7 H7          0.0005    1.4216    1.3322 H.spc     1 AMMONIA     0.0386 
      8 H1         -0.0002   -0.0392   -1.3385 H.spc     1 AMMONIA     0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    1    3 1    
     3    1    4 1    
     4    2    5 1    
     5    2    6 1    
     6    2    7 1    
     7    1    8 1    
@<TRIPOS>SUBSTRUCTURE
     1 AMMONIA     1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
7 1 2 3 4 5 6 7
LINK_HS         STATIC     ATOMS    <user>   **** 
5 3 4 5 6 7
@<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 2 0 0 0 0 0 0 0 0 0 0 0 0