frag_20.mol2

药物开发中的基于结构的从头设计代码

#	Name:			formamide
#	Creating user name:	tang
#	Creation time:		Tue Aug 27 07:58:47 1996

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 17:12:59 1998

@<TRIPOS>MOLECULE
formamide
    6     5     1     1     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 C1         -0.6396   -0.0528    0.0000 C.2       1 FORMAMIDE    0.1668 
      2 O1         -1.3642    0.9296    0.0000 O.2       1 FORMAMIDE   -0.3833 
      3 N1          0.7076    0.0296    0.0000 N.am      1 FORMAMIDE   -0.3025 
      4 H1         -1.1267   -1.0287    0.0000 H.spc     1 FORMAMIDE    0.1542 
      5 H2          1.2660   -0.8018    0.0000 H.spc     1 FORMAMIDE    0.1824 
      6 H3          1.1570    0.9242    0.0000 H.spc     1 FORMAMIDE    0.1824 
@<TRIPOS>BOND
     1    1    2 2    
     2    1    3 am   
     3    1    4 1    
     4    3    5 1    
     5    3    6 1    
@<TRIPOS>SUBSTRUCTURE
     1 FORMAMIDE     1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
6 1 2 3 4 5 6
LINK_HS         STATIC     ATOMS    <user>   **** 
3 4 5 6
@<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