struct_048.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_056
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:37:18 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:38:25 1999

@<TRIPOS>MOLECULE
struct_056
   21    23     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -0.4064    0.5900   -1.8695 C.ar      1 <1>         0.0000 
      2 C2         -0.4618    0.1809   -0.5286 C.ar      1 <1>         0.0000 
      3 C3          0.6785   -0.3891    0.0510 C.ar      1 <1>         0.0000 
      4 C4          1.8497   -0.5462   -0.6965 C.ar      1 <1>         0.0000 
      5 C5          1.8931   -0.1348   -2.0314 C.ar      1 <1>         0.0000 
      6 C6          0.7621    0.4355   -2.6215 C.ar      1 <1>         0.0000 
      7 C7         -1.5647    1.1525   -2.4067 C.ar      1 <1>         0.0000 
      8 C8         -2.7297    1.3143   -1.6804 C.ar      1 <1>         0.0000 
      9 C9         -2.7913    0.9099   -0.3474 C.ar      1 <1>         0.0000 
     10 C10        -1.6421    0.3415    0.2175 C.ar      1 <1>         0.0000 
     11 C11        -1.9520    1.7104   -3.7462 C.2       1 <1>         0.0000 
     12 C12        -3.2275    2.0902   -3.5858 C.2       1 <1>         0.0000 
     13 O13        -3.7912    1.8940   -2.3736 O.3       1 <1>         0.0000 
     14 H1          0.6649   -0.7149    1.0866 H         1 <1>         0.0000 
     15 H2          2.7289   -0.9893   -0.2388 H         1 <1>         0.0000 
     16 H3          2.8041   -0.2580   -2.6090 H         1 <1>         0.0000 
     17 H4          0.7982    0.7542   -3.6580 H         1 <1>         0.0000 
     18 H5         -3.7022    1.0338    0.2287 H         1 <1>         0.0000 
     19 H6         -1.6771    0.0224    1.2546 H         1 <1>         0.0000 
     20 H7         -1.3392    1.7895   -4.6433 H         1 <1>         0.0000 
     21 H8         -3.7963    2.5413   -4.3981 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    1    7 ar   
     8    7    8 ar   
     9    8    9 ar   
    10    9   10 ar   
    11    2   10 ar   
    12    7   11 1    
    13   11   12 2    
    14   12   13 1    
    15    8   13 1    
    16    3   14 1    
    17    4   15 1    
    18    5   16 1    
    19    6   17 1    
    20    9   18 1    
    21   10   19 1    
    22   11   20 1    
    23   12   21 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