frag_14.mol2

药物开发中的基于结构的从头设计代码

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

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 22:03:47 1998

@<TRIPOS>MOLECULE
acetone
   10     9     1     0     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 C1          1.0726   -0.3436   -1.0428 C.3       1 ACETONE     0.0092 
      2 C2          0.0235    0.3845   -0.2370 C.2       1 ACETONE     0.0989 
      3 C3         -1.4416    0.1395   -0.5082 C.3       1 ACETONE     0.0092 
      4 O4          0.3568    1.1643    0.6261 O.2       1 ACETONE    -0.3922 
      5 H5          0.9557   -0.0982   -2.0963 H.spc     1 ACETONE     0.0458 
      6 H6          0.9557   -1.4165   -0.9052 H.spc     1 ACETONE     0.0458 
      7 H7          2.0623   -0.0407   -0.7076 H.spc     1 ACETONE     0.0458 
      8 H8         -1.6693   -0.9122   -0.3470 H.spc     1 ACETONE     0.0458 
      9 H9         -1.6693    0.4061   -1.5381 H.spc     1 ACETONE     0.0458 
     10 H10        -2.0418    0.7479    0.1652 H.spc     1 ACETONE     0.0458 
@<TRIPOS>BOND
     1    2    1 1    
     2    2    3 1    
     3    2    4 2    
     4    1    5 1    
     5    1    6 1    
     6    1    7 1    
     7    3    8 1    
     8    3    9 1    
     9    3   10 1    
@<TRIPOS>SUBSTRUCTURE
     1 ACETONE     2 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
10 1 2 3 4 5 6 7 8 9 10
LINK_HS         STATIC     ATOMS    <user>   **** 
6 5 6 7 8 9 10