struct_035.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_041
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 18:44:09 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 18:47:31 1999

@<TRIPOS>MOLECULE
struct_041
   35    38     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           2.9883    0.8446   -0.3899 C.ar      1 PHENYL      0.0000 
      2 C           3.9475    1.8661   -0.3562 C.ar      1 PHENYL      0.0000 
      3 C           3.5713    3.2046   -0.5173 C.ar      1 PHENYL      0.0000 
      4 C           2.2190    3.4878   -0.7125 C.ar      1 PHENYL      0.0000 
      5 C           1.2666    2.4744   -0.7698 C.ar      1 PHENYL      0.0000 
      6 C           1.6356    1.1394   -0.5974 C.ar      1 PHENYL      0.0000 
      7 C7         -0.1279    3.0383   -1.0477 C.3       1 PHENYL      0.0000 
      8 C8          0.2845    4.3892   -1.6891 C.3       1 PHENYL      0.0000 
      9 C9          1.5342    4.8353   -0.8878 C.3       1 PHENYL      0.0000 
     10 C10        -0.7492    5.5365   -1.7490 C.3       1 PHENYL      0.0000 
     11 N11        -0.0253    6.6565   -2.3885 N.3       1 PHENYL      0.0000 
     12 C12         1.2253    7.1232   -1.7578 C.3       1 PHENYL      0.0000 
     13 C13         2.2634    5.9744   -1.6406 C.3       1 PHENYL      0.0000 
     14 C14        -0.7437    7.8104   -2.9651 C.3       1 PHENYL      0.0000 
     15 C15         0.2629    8.9897   -2.8812 C.3       1 PHENYL      0.0000 
     16 C16         1.6279    8.2900   -2.6828 C.3       1 PHENYL      0.0000 
     17 H1          3.2970   -0.1874   -0.2544 H         1 PHENYL      0.0000 
     18 H2          4.9931    1.6177   -0.2028 H         1 PHENYL      0.0000 
     19 H3          4.3073    4.0008   -0.4898 H         1 PHENYL      0.0000 
     20 H4          0.8889    0.3529   -0.6260 H         1 PHENYL      0.0000 
     21 H5         -0.6613    3.1892   -0.0966 H         1 PHENYL      0.0000 
     22 H6         -0.7247    2.4047   -1.7225 H         1 PHENYL      0.0000 
     23 H7          0.5914    4.1684   -2.7283 H         1 PHENYL      0.0000 
     24 H8          1.2472    5.1713    0.1230 H         1 PHENYL      0.0000 
     25 H9         -1.0984    5.8192   -0.7437 H         1 PHENYL      0.0000 
     26 H10        -1.6139    5.2360   -2.3613 H         1 PHENYL      0.0000 
     27 H11         0.9906    7.5170   -0.7529 H         1 PHENYL      0.0000 
     28 H12         3.1517    6.3118   -1.0835 H         1 PHENYL      0.0000 
     29 H13         2.5800    5.6300   -2.6373 H         1 PHENYL      0.0000 
     30 H14        -1.6826    8.0290   -2.4309 H         1 PHENYL      0.0000 
     31 H15        -0.9719    7.5615   -4.0134 H         1 PHENYL      0.0000 
     32 H16         0.0444    9.5989   -1.9877 H         1 PHENYL      0.0000 
     33 H17         0.2416    9.6446   -3.7676 H         1 PHENYL      0.0000 
     34 H18         2.3992    8.9448   -2.2459 H         1 PHENYL      0.0000 
     35 H19         1.9863    7.8953   -3.6475 H         1 PHENYL      0.0000 
@<TRIPOS>BOND
     1    1    2 ar   
     2    1    6 ar   
     3    6    5 ar   
     4    5    4 ar   
     5    4    3 ar   
     6    3    2 ar   
     7    5    7 1    
     8    7    8 1    
     9    8    9 1    
    10    4    9 1    
    11    8   10 1    
    12   10   11 1    
    13   11   12 1    
    14   12   13 1    
    15    9   13 1    
    16   11   14 1    
    17   14   15 1    
    18   15   16 1    
    19   12   16 1    
    20    1   17 1    
    21    2   18 1    
    22    3   19 1    
    23    6   20 1    
    24    7   21 1    
    25    7   22 1    
    26    8   23 1    
    27    9   24 1    
    28   10   25 1    
    29   10   26 1    
    30   12   27 1    
    31   13   28 1    
    32   13   29 1    
    33   14   30 1    
    34   14   31 1    
    35   15   32 1    
    36   15   33 1    
    37   16   34 1    
    38   16   35 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      1 PERM              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