struct_062.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_073
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:21:32 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:24:26 1999

@<TRIPOS>MOLECULE
struct_073
   22    24     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1          4.7088    2.9552   -4.6514 C.ar      1 <1>         0.0000 
      2 C2          3.7958    1.8933   -4.7117 C.ar      1 <1>         0.0000 
      3 C3          2.8229    1.8682   -5.7177 C.ar      1 <1>         0.0000 
      4 C4          2.7599    2.8975   -6.6598 C.ar      1 <1>         0.0000 
      5 C5          3.6697    3.9555   -6.5994 C.ar      1 <1>         0.0000 
      6 C6          4.6459    3.9881   -5.5968 C.ar      1 <1>         0.0000 
      7 C7          5.6847    2.9841   -3.6456 C.ar      1 <1>         0.0000 
      8 C8          5.7438    1.9509   -2.7032 C.ar      1 <1>         0.0000 
      9 C9          4.8342    0.8927   -2.7631 C.ar      1 <1>         0.0000 
     10 C10         3.8621    0.8638   -3.7657 C.ar      1 <1>         0.0000 
     11 C11         5.5596    5.0465   -5.5332 C.ar      1 <1>         0.0000 
     12 C12         6.5323    5.0754   -4.5312 C.ar      1 <1>         0.0000 
     13 C13         6.5947    4.0461   -3.5892 C.ar      1 <1>         0.0000 
     14 H1          2.1094    1.0519   -5.7765 H         1 <1>         0.0000 
     15 H2          2.0039    2.8751   -7.4388 H         1 <1>         0.0000 
     16 H3          3.6091    4.7490   -7.3381 H         1 <1>         0.0000 
     17 H4          6.4942    1.9607   -1.9185 H         1 <1>         0.0000 
     18 H5          4.8828    0.0927   -2.0306 H         1 <1>         0.0000 
     19 H6          3.1616    0.0350   -3.8005 H         1 <1>         0.0000 
     20 H7          5.5225    5.8533   -6.2589 H         1 <1>         0.0000 
     21 H8          7.2397    5.8979   -4.4846 H         1 <1>         0.0000 
     22 H9          7.3561    4.0812   -2.8158 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    6   11 ar   
    13   11   12 ar   
    14   12   13 ar   
    15    7   13 ar   
    16    3   14 1    
    17    4   15 1    
    18    5   16 1    
    19    8   17 1    
    20    9   18 1    
    21   10   19 1    
    22   11   20 1    
    23   12   21 1    
    24   13   22 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