frag_34.mol2

药物开发中的基于结构的从头设计代码

#	Name:			cyclohexene
#	Creating user name:	cmadm
#	Creation time:		Fri Sep 12 12:08:30 1997

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 17:33:06 1999

@<TRIPOS>MOLECULE
cyclohexene
   16    16     1     1     0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
      1 C1         -0.6683    1.4070    0.0495 C.2       1 CYCLOHEXENE    0.0000 
      2 C2          0.6676    1.4071   -0.0497 C.2       1 CYCLOHEXENE    0.0000 
      3 C3          1.4937    0.1461   -0.1079 C.3       1 CYCLOHEXENE    0.0000 
      4 C4          0.6903   -1.0983    0.3489 C.3       1 CYCLOHEXENE    0.0000 
      5 C5         -0.6900   -1.0981   -0.3496 C.3       1 CYCLOHEXENE    0.0000 
      6 C6         -1.4936    0.1455    0.1089 C.3       1 CYCLOHEXENE    0.0000 
      7 H1         -1.1951    2.3619    0.0957 H.spc     1 CYCLOHEXENE    0.0000 
      8 H2          1.1940    2.3624   -0.0968 H.spc     1 CYCLOHEXENE    0.0000 
      9 H3          2.3861    0.2544    0.5298 H.spc     1 CYCLOHEXENE    0.0000 
     10 H4          1.8285    0.0152   -1.1495 H.spc     1 CYCLOHEXENE    0.0000 
     11 H5          0.5432   -1.0694    1.4414 H.spc     1 CYCLOHEXENE    0.0000 
     12 H6          1.2486   -2.0165    0.1004 H.spc     1 CYCLOHEXENE    0.0000 
     13 H7         -1.2480   -2.0169   -0.1023 H.spc     1 CYCLOHEXENE    0.0000 
     14 H8         -0.5430   -1.0677   -1.4422 H.spc     1 CYCLOHEXENE    0.0000 
     15 H9         -2.3872    0.2533   -0.5275 H.spc     1 CYCLOHEXENE    0.0000 
     16 H10        -1.8268    0.0140    1.1510 H.spc     1 CYCLOHEXENE    0.0000 
@<TRIPOS>BOND
     1    1    2 2    
     2    1    6 1    
     3    2    3 1    
     4    3    4 1    
     5    4    5 1    
     6    5    6 1    
     7    1    7 1    
     8    2    8 1    
     9    3    9 1    
    10    3   10 1    
    11    4   11 1    
    12    4   12 1    
    13    5   13 1    
    14    5   14 1    
    15    6   15 1    
    16    6   16 1    
@<TRIPOS>SUBSTRUCTURE
     1 CYCLOHEXENE     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