struct_046.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_054
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:31:40 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:34:28 1999

@<TRIPOS>MOLECULE
struct_054
   30    33     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1          0.5089   -1.0594    1.3097 C.ar      1 <1>         0.0000 
      2 C2          0.9744    0.2538    1.3839 C.ar      1 <1>         0.0000 
      3 C3          2.3397    0.5043    1.2373 C.ar      1 <1>         0.0000 
      4 C4          3.2274   -0.5456    0.9705 C.ar      1 <1>         0.0000 
      5 C5          2.7525   -1.8511    0.7682 C.ar      1 <1>         0.0000 
      6 C6          1.4004   -2.1036    1.0493 C.ar      1 <1>         0.0000 
      7 C7          3.6379   -2.8451    0.3106 C.ar      1 <1>         0.0000 
      8 C8          5.0208   -2.5984    0.3634 C.ar      1 <1>         0.0000 
      9 C9          5.4992   -1.3183    0.6570 C.ar      1 <1>         0.0000 
     10 C10         4.6000   -0.2835    0.9136 C.ar      1 <1>         0.0000 
     11 C11         3.1943   -4.0750   -0.2098 C.ar      1 <1>         0.0000 
     12 C12         4.0819   -5.1251   -0.4664 C.ar      1 <1>         0.0000 
     13 C13         5.4408   -4.8894   -0.2766 C.ar      1 <1>         0.0000 
     14 C14         5.9138   -3.6451    0.1088 C.ar      1 <1>         0.0000 
     15 C15         6.6093   -5.8224   -0.4322 C.2       1 <1>         0.0000 
     16 C16         7.8792   -5.1301   -0.0189 C.3       1 <1>         0.0000 
     17 C17         7.4448   -3.6423    0.1854 C.3       1 <1>         0.0000 
     18 O18         6.5347   -6.9735   -0.8300 O.2       1 <1>         0.0000 
     19 H1         -0.5465   -1.2678    1.4583 H         1 <1>         0.0000 
     20 H2          0.2819    1.0714    1.5595 H         1 <1>         0.0000 
     21 H3          2.7002    1.5240    1.3352 H         1 <1>         0.0000 
     22 H4          1.0052   -3.1112    1.0885 H         1 <1>         0.0000 
     23 H5          6.5635   -1.1097    0.6824 H         1 <1>         0.0000 
     24 H6          4.9813    0.7207    1.0734 H         1 <1>         0.0000 
     25 H7          2.1515   -4.2486   -0.4443 H         1 <1>         0.0000 
     26 H8          3.7302   -6.0939   -0.8056 H         1 <1>         0.0000 
     27 H9          8.6631   -5.2364   -0.7856 H         1 <1>         0.0000 
     28 H10         8.2284   -5.5789    0.9246 H         1 <1>         0.0000 
     29 H11         7.8270   -3.0058   -0.6285 H         1 <1>         0.0000 
     30 H12         7.7941   -3.2496    1.1535 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    7   11 ar   
    13   11   12 ar   
    14   12   13 ar   
    15   13   14 ar   
    16    8   14 ar   
    17   13   15 1    
    18   15   16 1    
    19   16   17 1    
    20   14   17 1    
    21   15   18 2    
    22    1   19 1    
    23    2   20 1    
    24    3   21 1    
    25    6   22 1    
    26    9   23 1    
    27   10   24 1    
    28   11   25 1    
    29   12   26 1    
    30   16   27 1    
    31   16   28 1    
    32   17   29 1    
    33   17   30 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