frag_13.mol2

药物开发中的基于结构的从头设计代码

#	Name:			acetaldehyde
#	Creating user name:	arthur
#	Creation time:		Thu Jan 15 22:01:42 1998

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 22:02:38 1998

@<TRIPOS>MOLECULE
acetaldehyde
    7     6     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C          -0.0068   -0.0027    0.0203 C.2       1 CO          0.0000 
      2 O           1.2115   -0.0638   -0.0209 O.2       1 CO          0.0000 
      3 C3         -0.7152    1.2696   -0.3603 C.3       1 CO          0.0000 
      4 H1         -0.5680   -0.8877    0.3204 H.spc     1 CO          0.0000 
      5 H2         -0.7100    1.3790   -1.4551 H.spc     1 CO          0.0000 
      6 H3         -1.7581    1.2510   -0.0084 H.spc     1 CO          0.0000 
      7 H4         -0.2055    2.1353    0.0892 H.spc     1 CO          0.0000 
@<TRIPOS>BOND
     1    1    2 2    
     2    1    3 1    
     3    1    4 1    
     4    3    5 1    
     5    3    6 1    
     6    3    7 1    
@<TRIPOS>SUBSTRUCTURE
     1 CO          1 PERM              0 ****  ****    0 ROOT 
@<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 0 0 0 0 0 0 0 0 0 0 0 0 0