struct_055.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_066
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:05:25 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:06:49 1999

@<TRIPOS>MOLECULE
struct_066
   23    25     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -6.8466   -1.0009    1.5464 C.ar      1 <1>         0.0000 
      2 C2         -6.3738   -2.0370    0.7371 C.ar      1 <1>         0.0000 
      3 C3         -5.0911   -1.9698    0.1794 C.ar      1 <1>         0.0000 
      4 C4         -4.2755   -0.8584    0.4331 C.ar      1 <1>         0.0000 
      5 C5         -4.7552    0.1773    1.2454 C.ar      1 <1>         0.0000 
      6 C6         -6.0357    0.1074    1.8005 C.ar      1 <1>         0.0000 
      7 C7         -2.9926   -0.7944   -0.1264 C.ar      1 <1>         0.0000 
      8 C8         -2.5213   -1.8343   -0.9370 C.ar      1 <1>         0.0000 
      9 C9         -3.3379   -2.9416   -1.1880 C.ar      1 <1>         0.0000 
     10 C10        -4.6175   -3.0078   -0.6314 C.ar      1 <1>         0.0000 
     11 N11        -2.2063    0.2761    0.1175 N.ar      1 <1>         0.0000 
     12 C12        -0.9645    0.3860   -0.3967 C.ar      1 <1>         0.0000 
     13 C13        -0.4482   -0.6243   -1.2112 C.ar      1 <1>         0.0000 
     14 C14        -1.2361   -1.7450   -1.4829 C.ar      1 <1>         0.0000 
     15 H1         -7.8417   -1.0567    1.9770 H         1 <1>         0.0000 
     16 H2         -7.0141   -2.8932    0.5473 H         1 <1>         0.0000 
     17 H3         -4.1421    1.0478    1.4560 H         1 <1>         0.0000 
     18 H4         -6.4010    0.9138    2.4291 H         1 <1>         0.0000 
     19 H5         -2.9861   -3.7555   -1.8146 H         1 <1>         0.0000 
     20 H6         -5.2386   -3.8745   -0.8362 H         1 <1>         0.0000 
     21 H7         -0.3704    1.2654   -0.1723 H         1 <1>         0.0000 
     22 H8          0.5511   -0.5394   -1.6268 H         1 <1>         0.0000 
     23 H9         -0.8441   -2.5359   -2.1150 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    4    7 ar   
     8    7    8 ar   
     9    8    9 ar   
    10    9   10 ar   
    11    3   10 ar   
    12    7   11 ar   
    13   11   12 ar   
    14   12   13 ar   
    15   13   14 ar   
    16    8   14 ar   
    17    1   15 1    
    18    2   16 1    
    19    5   17 1    
    20    6   18 1    
    21    9   19 1    
    22   10   20 1    
    23   12   21 1    
    24   13   22 1    
    25   14   23 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