struct_006.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_006
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:05:22 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:06:34 1999

@<TRIPOS>MOLECULE
struct_006
   16    17     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1          0.6363    2.9164    4.1421 C.ar      1 <1>         0.0000 
      2 C2          1.1360    1.6269    3.9409 C.ar      1 <1>         0.0000 
      3 C3          2.5065    1.4305    3.7489 C.ar      1 <1>         0.0000 
      4 C4          3.3802    2.5239    3.7579 C.ar      1 <1>         0.0000 
      5 C5          2.8797    3.8155    3.9600 C.ar      1 <1>         0.0000 
      6 C6          1.5069    4.0098    4.1519 C.ar      1 <1>         0.0000 
      7 C7          3.7745    4.8909    3.9649 C.ar      1 <1>         0.0000 
      8 N8          5.0898    4.6641    3.7763 N.ar      1 <1>         0.0000 
      9 N9          5.5661    3.4349    3.5836 N.ar      1 <1>         0.0000 
     10 C10         4.7563    2.3575    3.5682 C.ar      1 <1>         0.0000 
     11 H1         -0.4284    3.0684    4.2909 H         1 <1>         0.0000 
     12 H2          0.4593    0.7779    3.9337 H         1 <1>         0.0000 
     13 H3          2.8844    0.4246    3.5932 H         1 <1>         0.0000 
     14 H4          1.1084    5.0074    4.3093 H         1 <1>         0.0000 
     15 H5          3.4292    5.9076    4.1182 H         1 <1>         0.0000 
     16 H6          5.1860    1.3745    3.4082 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 ar   
     2    2    3 ar   
     3    3    4 ar   
     4    4    5 ar   
     5    5    6 ar   
     6    1    6 ar   
     7    5    7 ar   
     8    7    8 ar   
     9    8    9 ar   
    10    9   10 ar   
    11    4   10 ar   
    12    1   11 1    
    13    2   12 1    
    14    3   13 1    
    15    6   14 1    
    16    7   15 1    
    17   10   16 1    
@<TRIPOS>SUBSTRUCTURE
     1 ****        2 TEMP              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