frag_26.mol2

药物开发中的基于结构的从头设计代码

#	Name:			guanidino group
#	Creating user name:	arthur
#	Creation time:		Thu Jan 15 22:33:52 1998

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 22:36:00 1998

@<TRIPOS>MOLECULE
guanidino group
   10     9     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C          -0.0285    0.0078    0.0000 C.cat     1 CO2         0.0000 
      2 N           1.2829    0.0078    0.0000 N.pl3     1 CO2         0.0000 
      3 N          -0.6842    1.1435    0.0000 N.pl3     1 CO2         0.0000 
      4 N1         -0.6842   -1.1280    0.0000 N.pl3     1 CO2         0.0000 
      5 H1          1.8126    0.8927    0.0000 H.spc     1 CO2         0.0000 
      6 H2          1.8126   -0.8770    0.0000 H         1 CO2         0.0000 
      7 H3         -1.7154    1.1598    0.0000 H         1 CO2         0.0000 
      8 H4         -0.1828    2.0446    0.0000 H         1 CO2         0.0000 
      9 H5         -0.1827   -2.0291    0.0000 H         1 CO2         0.0000 
     10 H6         -1.7153   -1.1443    0.0000 H         1 CO2         0.0000 
@<TRIPOS>BOND
     1    1    2 ar   
     2    1    3 ar   
     3    1    4 ar   
     4    2    5 1    
     5    2    6 1    
     6    3    7 1    
     7    3    8 1    
     8    4    9 1    
     9    4   10 1    
@<TRIPOS>SUBSTRUCTURE
     1 CO2         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