frag_11.mol2

药物开发中的基于结构的从头设计代码

#	Name:			dimethylether
#	Creating user name:	arthur
#	Creation time:		Tue Jan 20 16:21:55 1998

#	Modifying user name:	arthur
#	Modification time:	Tue Jan 20 16:22:19 1998

@<TRIPOS>MOLECULE
dimethylether
    9     8     1     1     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 O1          0.0000   -0.2947    0.0000 O.3       1 WATER      -0.3862 
      2 C1          1.2011    0.4995    0.0000 C.3       1 WATER       0.0361 
      3 C2         -1.2011    0.4994    0.0000 C.3       1 WATER       0.0361 
      4 H4          2.0603   -0.1872    0.0000 H.spc     1 WATER       0.0523 
      5 H5          1.2600    1.1329    0.8988 H.spc     1 WATER       0.0523 
      6 H6          1.2600    1.1329   -0.8988 H.spc     1 WATER       0.0523 
      7 H7         -2.0603   -0.1873    0.0000 H.spc     1 WATER       0.0523 
      8 H8         -1.2601    1.1328   -0.8988 H.spc     1 WATER       0.0523 
      9 H9         -1.2601    1.1328    0.8988 H.spc     1 WATER       0.0523 
@<TRIPOS>BOND
     1    1    2 1    
     2    1    3 1    
     3    2    4 1    
     4    2    5 1    
     5    2    6 1    
     6    3    7 1    
     7    3    8 1    
     8    3    9 1    
@<TRIPOS>SUBSTRUCTURE
     1 WATER       1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
9 1 2 3 4 5 6 7 8 9
LINK_HS         STATIC     ATOMS    <user>   **** 
6 4 5 6 7 8 9
@<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