frag_39.mol2

药物开发中的基于结构的从头设计代码

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

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 17:22:19 1998

@<TRIPOS>MOLECULE
indan
   19    20     1     1     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 C1          1.3758    1.2401    0.1471 C.3       1 INDAN      -0.0200 
      2 C2          2.2005    0.0000   -0.2995 C.3       1 INDAN      -0.0356 
      3 C3          1.3758   -1.2401    0.1473 C.3       1 INDAN      -0.0200 
      4 C4         -1.2387   -1.4136    0.0146 C.ar      1 INDAN      -0.0669 
      5 C5         -2.4416   -0.7008   -0.0485 C.ar      1 INDAN      -0.0755 
      6 C6         -2.4416    0.7007   -0.0484 C.ar      1 INDAN      -0.0755 
      7 C7         -1.2387    1.4137    0.0146 C.ar      1 INDAN      -0.0669 
      8 C8         -0.0440    0.6947    0.0773 C.ar      1 INDAN      -0.0409 
      9 C9         -0.0440   -0.6945    0.0773 C.ar      1 INDAN      -0.0409 
     10 H1          1.5283    2.1175   -0.5014 H.spc     1 INDAN       0.0413 
     11 H2          1.5930    1.5054    1.1936 H.spc     1 INDAN       0.0413 
     12 H3          3.2275    0.0000    0.1001 H.spc     1 INDAN       0.0306 
     13 H4          2.2527    0.0000   -1.4017 H.spc     1 INDAN       0.0306 
     14 H5          1.5930   -1.5053    1.1939 H.spc     1 INDAN       0.0413 
     15 H6          1.5283   -2.1175   -0.5011 H.spc     1 INDAN       0.0413 
     16 H7         -1.2302   -2.4985    0.0151 H.spc     1 INDAN       0.0537 
     17 H8         -3.3828   -1.2393   -0.0979 H.spc     1 INDAN       0.0541 
     18 H9         -3.3829    1.2393   -0.0975 H.spc     1 INDAN       0.0541 
     19 H10        -1.2303    2.4985    0.0152 H.spc     1 INDAN       0.0537 
@<TRIPOS>BOND
     1    2    1 1    
     2    1    8 1    
     3    3    2 1    
     4    9    3 1    
     5    4    5 ar   
     6    4    9 ar   
     7    5    6 ar   
     8    6    7 ar   
     9    7    8 ar   
    10    8    9 ar   
    11    1   10 1    
    12    1   11 1    
    13    2   12 1    
    14    2   13 1    
    15    3   14 1    
    16    3   15 1    
    17    4   16 1    
    18    5   17 1    
    19    6   18 1    
    20    7   19 1    
@<TRIPOS>SUBSTRUCTURE
     1 INDAN       4 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \

LINK_HS         STATIC     ATOMS    <user>   **** 
3 10 12 18
@<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