frag_17.mol2

药物开发中的基于结构的从头设计代码

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

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 22:10:38 1998

@<TRIPOS>MOLECULE
acetic acid
    8     7     1     0     3
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 C1         -0.1024    0.4032   -0.2163 C.2       1 ACETIC_ACID    0.2281 
      2 O2          0.2289    1.1906    0.6547 O.2       1 ACETIC_ACID   -0.3709 
      3 O3         -1.3721    0.1871   -0.4554 O.3       1 ACETIC_ACID   -0.2929 
      4 C4          0.9511   -0.3222   -1.0188 C.3       1 ACETIC_ACID    0.0370 
      5 H5         -1.9180    0.7248    0.1394 H.spc     1 ACETIC_ACID    0.2539 
      6 H6          1.9390   -0.0165   -0.6806 H.spc     1 ACETIC_ACID    0.0483 
      7 H7          0.8368   -1.3954   -0.8813 H.spc     1 ACETIC_ACID    0.0483 
      8 H8          0.8368   -0.0774   -2.0727 H.spc     1 ACETIC_ACID    0.0483 
@<TRIPOS>BOND
     1    1    2 2    
     2    1    3 1    
     3    1    4 1    
     4    3    5 1    
     5    4    6 1    
     6    4    7 1    
     7    4    8 1    
@<TRIPOS>SUBSTRUCTURE
     1 ACETIC_ACID     1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
LPF_ATTS        DYNAMIC    ATOMS    <user>   **** ""
(((6)+7)+8)
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
8 1 2 3 4 5 6 7 8
LINK_HS         STATIC     ATOMS    <user>   **** 
4 5 6 7 8