struct_052.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_060
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:49:07 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:51:11 1999

@<TRIPOS>MOLECULE
struct_060
   31    34     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1          0.5723    0.5561   -8.3918 C.ar      1 <1>         0.0000 
      2 C2         -0.7578    0.1445   -8.3016 C.ar      1 <1>         0.0000 
      3 C3         -1.7647    1.1049   -8.1924 C.ar      1 <1>         0.0000 
      4 C4         -1.4482    2.4690   -8.2212 C.ar      1 <1>         0.0000 
      5 C5         -0.1274    2.8932   -8.4360 C.ar      1 <1>         0.0000 
      6 C6          0.8828    1.9186   -8.4133 C.ar      1 <1>         0.0000 
      7 C7          0.1320    4.2601   -8.6504 C.ar      1 <1>         0.0000 
      8 C8         -0.8660    5.1978   -8.3361 C.ar      1 <1>         0.0000 
      9 C9         -2.1648    4.7736   -8.0416 C.ar      1 <1>         0.0000 
     10 C10        -2.4632    3.4112   -8.0267 C.ar      1 <1>         0.0000 
     11 C11         1.3479    4.7302   -9.1789 C.ar      1 <1>         0.0000 
     12 C12         1.6569    6.0942   -9.2065 C.ar      1 <1>         0.0000 
     13 C13         0.6964    7.0016   -8.7654 C.ar      1 <1>         0.0000 
     14 C14        -0.5463    6.5598   -8.3329 C.ar      1 <1>         0.0000 
     15 C15         0.8156    8.5169   -8.6847 C.3       1 <1>         0.0000 
     16 C16        -0.3322    8.8550   -7.6952 C.3       1 <1>         0.0000 
     17 C17        -1.4026    7.7457   -7.8968 C.3       1 <1>         0.0000 
     18 H1          1.3650   -0.1844   -8.4417 H         1 <1>         0.0000 
     19 H2         -1.0059   -0.9124   -8.3107 H         1 <1>         0.0000 
     20 H3         -2.7941    0.7767   -8.0835 H         1 <1>         0.0000 
     21 H4          1.9321    2.1860   -8.3971 H         1 <1>         0.0000 
     22 H5         -2.9539    5.4877   -7.8316 H         1 <1>         0.0000 
     23 H6         -3.4888    3.0967   -7.8571 H         1 <1>         0.0000 
     24 H7          2.0828    4.0545   -9.5980 H         1 <1>         0.0000 
     25 H8          2.6191    6.4445   -9.5657 H         1 <1>         0.0000 
     26 H9          0.6139    8.9334   -9.6841 H         1 <1>         0.0000 
     27 H10         1.8045    8.8503   -8.3318 H         1 <1>         0.0000 
     28 H11        -0.7341    9.8719   -7.8331 H         1 <1>         0.0000 
     29 H12         0.0648    8.7708   -6.6689 H         1 <1>         0.0000 
     30 H13        -2.0880    8.0010   -8.7203 H         1 <1>         0.0000 
     31 H14        -1.9751    7.5575   -6.9747 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    1   18 1    
    22    2   19 1    
    23    3   20 1    
    24    6   21 1    
    25    9   22 1    
    26   10   23 1    
    27   11   24 1    
    28   12   25 1    
    29   15   26 1    
    30   15   27 1    
    31   16   28 1    
    32   16   29 1    
    33   17   30 1    
    34   17   31 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