frag_02.mol2

药物开发中的基于结构的从头设计代码

#	Name:			ethane
#	Creating user name:	tang
#	Creation time:		Tue Aug 27 07:58:48 1996

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 17:29:50 1998

@<TRIPOS>MOLECULE
ethane
    8     7     1     0     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 C1          0.4006    0.3329    0.5576 C.3       1 ETHANE     -0.0681 
      2 C2         -0.4006   -0.3329   -0.5576 C.3       1 ETHANE     -0.0681 
      3 H3          1.4640    0.2151    0.3603 H.spc     1 ETHANE      0.0227 
      4 H4          0.1544    1.3919    0.5985 H.spc     1 ETHANE      0.0227 
      5 H5          0.1544   -0.1337    1.5092 H.spc     1 ETHANE      0.0227 
      6 H6         -1.4640   -0.2151   -0.3603 H.spc     1 ETHANE      0.0227 
      7 H7         -0.1544   -1.3919   -0.5985 H.spc     1 ETHANE      0.0227 
      8 H8         -0.1544    0.1337   -1.5092 H.spc     1 ETHANE      0.0227 
@<TRIPOS>BOND
     1    2    1 1    
     2    1    3 1    
     3    1    4 1    
     4    1    5 1    
     5    2    6 1    
     6    2    7 1    
     7    2    8 1    
@<TRIPOS>SUBSTRUCTURE
     1 ETHANE      2 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
8 1 2 3 4 5 6 7 8
LINK_HS         STATIC     ATOMS    <user>   **** 
6 3 4 5 6 7 8