frag_36.mol2

药物开发中的基于结构的从头设计代码

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

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 17:27:37 1998

@<TRIPOS>MOLECULE
pyrrole
   10    10     1     1     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 N1          0.0004    1.0776    0.0000 N.pl3     1 PYRROLE    -0.2962 
      2 C1          1.0907    0.3672    0.0000 C.2       1 PYRROLE     0.0117 
      3 C2          0.7343   -0.9196   -0.0001 C.2       1 PYRROLE    -0.0875 
      4 C3         -0.7349   -0.9190    0.0002 C.2       1 PYRROLE    -0.0875 
      5 C4         -1.0905    0.3679   -0.0002 C.2       1 PYRROLE     0.0117 
      6 H1          0.0008    2.1094    0.0003 H.spc     1 PYRROLE     0.2341 
      7 H2          2.1130    0.7461    0.0001 H.spc     1 PYRROLE     0.0794 
      8 H3          1.3904   -1.7891   -0.0004 H.spc     1 PYRROLE     0.0273 
      9 H4         -1.3918   -1.7882    0.0006 H.spc     1 PYRROLE     0.0273 
     10 H5         -2.1125    0.7476   -0.0005 H.spc     1 PYRROLE     0.0794 
@<TRIPOS>BOND
     1    1    2 1    
     2    1    5 1    
     3    2    3 2    
     4    3    4 1    
     5    4    5 2    
     6    1    6 1    
     7    2    7 1    
     8    3    8 1    
     9    4    9 1    
    10    5   10 1    
@<TRIPOS>SUBSTRUCTURE
     1 PYRROLE     1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
10 1 2 3 4 5 6 7 8 9 10
LINK_HS         STATIC     ATOMS    <user>   **** 
3 6 7 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