struct_038.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_044
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:03:31 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:15:09 1999

@<TRIPOS>MOLECULE
struct_044
   24    26     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -0.8013    0.7486    0.5713 C.ar      1 <1>         0.0000 
      2 C2         -0.0152   -0.4192    0.5611 C.ar      1 <1>         0.0000 
      3 C3          1.3817   -0.3061    0.4809 C.ar      1 <1>         0.0000 
      4 C4          1.9901    0.9465    0.6083 C.ar      1 <1>         0.0000 
      5 C5          1.2100    2.0844    0.8134 C.ar      1 <1>         0.0000 
      6 C6         -0.1851    1.9895    0.7966 C.ar      1 <1>         0.0000 
      7 C7         -0.5615   -1.7101    0.6395 C.ar      1 <1>         0.0000 
      8 C8          0.2297   -2.8437    0.4342 C.ar      1 <1>         0.0000 
      9 C9          1.6039   -2.7093    0.2334 C.ar      1 <1>         0.0000 
     10 C10         2.1805   -1.4391    0.2807 C.ar      1 <1>         0.0000 
     11 C11        -2.1881    0.7392    0.3534 C.ar      1 <1>         0.0000 
     12 C12        -2.9603    1.8857    0.5604 C.ar      1 <1>         0.0000 
     13 C13        -2.3447    3.0894    0.9049 C.ar      1 <1>         0.0000 
     14 C14        -0.9532    3.1431    0.9994 C.ar      1 <1>         0.0000 
     15 H1          3.0700    1.0482    0.5558 H         1 <1>         0.0000 
     16 H2          1.7006    3.0390    0.9791 H         1 <1>         0.0000 
     17 H3         -1.6057   -1.8740    0.8744 H         1 <1>         0.0000 
     18 H4         -0.2222   -3.8311    0.4341 H         1 <1>         0.0000 
     19 H5          2.2186   -3.5848    0.0478 H         1 <1>         0.0000 
     20 H6          3.2557   -1.3454    0.1614 H         1 <1>         0.0000 
     21 H7         -2.7048   -0.1466    0.0059 H         1 <1>         0.0000 
     22 H8         -4.0398    1.8431    0.4502 H         1 <1>         0.0000 
     23 H9         -2.9423    3.9764    1.0920 H         1 <1>         0.0000 
     24 H10        -0.4784    4.0919    1.2305 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    2    7 ar   
     8    7    8 ar   
     9    8    9 ar   
    10    9   10 ar   
    11    3   10 ar   
    12    1   11 ar   
    13   11   12 ar   
    14   12   13 ar   
    15   13   14 ar   
    16    6   14 ar   
    17    4   15 1    
    18    5   16 1    
    19    7   17 1    
    20    8   18 1    
    21    9   19 1    
    22   10   20 1    
    23   11   21 1    
    24   12   22 1    
    25   13   23 1    
    26   14   24 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