frag_08.mol2

药物开发中的基于结构的从头设计代码

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

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 21:44:45 1998

@<TRIPOS>MOLECULE
dimethylamine
   11    10     1     1     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 C1          1.3516    0.6478   -0.1984 C.3       1 TRIMETHYLAMINE   -0.0133 
      2 N2          0.0525    0.0080    0.1234 N.4       1 TRIMETHYLAMINE   -0.3114 
      3 C3         -0.3946   -0.9530   -0.9144 C.3       1 TRIMETHYLAMINE   -0.0133 
      4 H1          0.1272   -0.5006    1.0783 H.spc     1 TRIMETHYLAMINE    0.0000 
      5 H5          1.6444    1.3522    0.5976 H.spc     1 TRIMETHYLAMINE    0.0390 
      6 H6          2.1461   -0.1095   -0.2954 H.spc     1 TRIMETHYLAMINE    0.0390 
      7 H7          1.2869    1.2078   -1.1451 H.spc     1 TRIMETHYLAMINE    0.0390 
      8 H8         -1.3613   -1.4032   -0.6349 H.spc     1 TRIMETHYLAMINE    0.0390 
      9 H9          0.3398   -1.7654   -1.0361 H.spc     1 TRIMETHYLAMINE    0.0390 
     10 H10        -0.5194   -0.4481   -1.8858 H.spc     1 TRIMETHYLAMINE    0.0390 
     11 H2         -0.7039    0.7737    0.2564 H.spc     1 TRIMETHYLAMINE    0.0000 
@<TRIPOS>BOND
     1    2    1 1    
     2    2    3 1    
     3    2    4 1    
     4    1    5 1    
     5    1    6 1    
     6    1    7 1    
     7    3    8 1    
     8    3    9 1    
     9    3   10 1    
    10    2   11 1    
@<TRIPOS>SUBSTRUCTURE
     1 TRIMETHYLAMINE     2 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
13 1 2 3 0 5 6 7 8 9 10 0 0 0
LINK_HS         STATIC     ATOMS    <user>   **** 
9 5 6 7 8 9 10 0 0 0
@<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