struct_015.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_017
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:24:27 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:25:16 1999

@<TRIPOS>MOLECULE
struct_017
   14    15     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           0.3419    0.0180   -0.0810 C.ar      1 PHENYL      0.0000 
      2 C           1.7201    0.2474    0.0338 C.ar      1 PHENYL      0.0000 
      3 C           2.2294    1.5385    0.2499 C.ar      1 PHENYL      0.0000 
      4 C           1.3757    2.6444    0.3585 C.ar      1 PHENYL      0.0000 
      5 C           0.0111    2.3880    0.2408 C.ar      1 PHENYL      0.0000 
      6 C          -0.4955    1.1277    0.0292 C.ar      1 PHENYL      0.0000 
      7 C7         -1.2568    3.1963    0.2821 C.2       1 PHENYL      0.0000 
      8 N8         -2.3175    2.4942    0.1181 N.2       1 PHENYL      0.0000 
      9 S9         -2.2461    1.1020   -0.0783 S.3       1 PHENYL      0.0000 
     10 H1         -0.0589   -0.9762   -0.2479 H         1 PHENYL      0.0000 
     11 H2          2.4059   -0.5903   -0.0462 H         1 PHENYL      0.0000 
     12 H3          3.3018    1.6838    0.3344 H         1 PHENYL      0.0000 
     13 H4          1.7504    3.6485    0.5251 H         1 PHENYL      0.0000 
     14 H5         -1.2727    4.2740    0.4366 H         1 PHENYL      0.0000 
@<TRIPOS>BOND
     1    1    2 ar   
     2    1    6 ar   
     3    6    5 ar   
     4    5    4 ar   
     5    4    3 ar   
     6    3    2 ar   
     7    5    7 1    
     8    7    8 2    
     9    8    9 1    
    10    6    9 1    
    11    1   10 1    
    12    2   11 1    
    13    3   12 1    
    14    4   13 1    
    15    7   14 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      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 0 0 0 0 0 0 0 0 0 0 0 0 0