frag_55.mol2

药物开发中的基于结构的从头设计代码

#	Name:			benzothiaphene
#	Creating user name:	tang
#	Creation time:		Mon Aug 26 14:10:44 1996

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 23:41:14 1998

@<TRIPOS>MOLECULE
benzothiaphene
   15    16     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 S1          2.0489    1.5858    0.0002 S.3       1 BENZOTHIAZOLE    0.0000 
      2 C1          2.8323   -0.0361    0.0001 C.2       1 BENZOTHIAZOLE    0.0000 
      3 N1          1.9982   -1.0841   -0.0001 C.2       1 BENZOTHIAZOLE    0.0000 
      4 C2         -0.6006   -1.4186   -0.0003 C.ar      1 BENZOTHIAZOLE    0.0000 
      5 C3         -1.8360   -0.7606    0.0002 C.ar      1 BENZOTHIAZOLE    0.0000 
      6 C4         -1.8993    0.6396    0.0001 C.ar      1 BENZOTHIAZOLE    0.0000 
      7 C5         -0.7296    1.4089   -0.0001 C.ar      1 BENZOTHIAZOLE    0.0000 
      8 C6          0.4988    0.7458   -0.0001 C.ar      1 BENZOTHIAZOLE    0.0000 
      9 C7          0.5578   -0.6406   -0.0002 C.ar      1 BENZOTHIAZOLE    0.0000 
     10 H1          3.9162   -0.1459    0.0003 H.spc     1 BENZOTHIAZOLE    0.0000 
     11 H2         -0.5402   -2.5018   -0.0008 H.spc     1 BENZOTHIAZOLE    0.0000 
     12 H3         -2.7533   -1.3413    0.0006 H.spc     1 BENZOTHIAZOLE    0.0000 
     13 H4         -2.8658    1.1340    0.0004 H.spc     1 BENZOTHIAZOLE    0.0000 
     14 H5         -0.7741    2.4930   -0.0004 H.spc     1 BENZOTHIAZOLE    0.0000 
     15 H6          2.3125   -2.1274   -0.0002 H.spc     1 BENZOTHIAZOLE    0.0000 
@<TRIPOS>BOND
     1    2    1 1    
     2    1    8 1    
     3    3    2 2    
     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    2   10 1    
    12    4   11 1    
    13    5   12 1    
    14    6   13 1    
    15    7   14 1    
    16    3   15 1    
@<TRIPOS>SUBSTRUCTURE
     1 BENZOTHIAZOLE     4 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