frag_32.mol2

药物开发中的基于结构的从头设计代码

#	Name:			cyclopentene
#	Creating user name:	cmadm
#	Creation time:		Fri Sep 12 12:08:31 1997

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 17:30:47 1999

@<TRIPOS>MOLECULE
cyclopentene
   13    13     1     1     0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
      1 C1         -0.6668    1.1568    0.0523 C.2       1 CYCLOPENTENE    0.0000 
      2 C2          0.6671    1.1566    0.0523 C.2       1 CYCLOPENTENE    0.0000 
      3 C3          1.2324   -0.2207   -0.1397 C.3       1 CYCLOPENTENE    0.0000 
      4 C4          0.0000   -1.0953    0.2071 C.3       1 CYCLOPENTENE    0.0000 
      5 C5         -1.2325   -0.2205   -0.1397 C.3       1 CYCLOPENTENE    0.0000 
      6 H1         -1.2775    2.0524    0.1668 H.spc     1 CYCLOPENTENE    0.0000 
      7 H2          1.2781    2.0521    0.1671 H.spc     1 CYCLOPENTENE    0.0000 
      8 H3          2.0921   -0.4265    0.5183 H.spc     1 CYCLOPENTENE    0.0000 
      9 H4          1.5332   -0.3408   -1.1926 H.spc     1 CYCLOPENTENE    0.0000 
     10 H5         -0.0001   -1.2808    1.2953 H.spc     1 CYCLOPENTENE    0.0000 
     11 H6         -0.0002   -2.0668   -0.3133 H.spc     1 CYCLOPENTENE    0.0000 
     12 H7         -1.5335   -0.3406   -1.1925 H.spc     1 CYCLOPENTENE    0.0000 
     13 H8         -2.0921   -0.4259    0.5186 H.spc     1 CYCLOPENTENE    0.0000 
@<TRIPOS>BOND
     1    1    2 2    
     2    1    5 1    
     3    2    3 1    
     4    3    4 1    
     5    4    5 1    
     6    1    6 1    
     7    2    7 1    
     8    3    8 1    
     9    3    9 1    
    10    4   10 1    
    11    4   11 1    
    12    5   12 1    
    13    5   13 1    
@<TRIPOS>SUBSTRUCTURE
     1 CYCLOPENTENE     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 2 0 0 0 0 0 0 0 0 0 0 0 0