struct_040.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_047
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:17:58 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:18:55 1999

@<TRIPOS>MOLECULE
struct_047
   36    38     3     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -1.3828    5.2235    0.4097 C.2       2 PHENYL      0.0000 
      2 C2         -0.0961    5.3223    0.0417 C.2       2 PHENYL      0.0000 
      3 C          -1.9597    5.8781    1.6472 C.ar      2 PHENYL      0.0000 
      4 C          -3.2120    6.4969    1.5715 C.ar      2 PHENYL      0.0000 
      5 C          -3.7443    7.1529    2.6853 C.ar      2 PHENYL      0.0000 
      6 C          -3.0266    7.1896    3.8839 C.ar      2 PHENYL      0.0000 
      7 C          -1.7894    6.5458    3.9736 C.ar      2 PHENYL      0.0000 
      8 C          -1.2704    5.8700    2.8656 C.ar      2 PHENYL      0.0000 
      9 C           0.4287    4.5686   -1.1641 C.ar      1 PHENYL      0.0000 
     10 C           1.4022    5.1637   -1.9754 C.ar      1 PHENYL      0.0000 
     11 C           1.8970    4.4946   -3.0984 C.ar      1 PHENYL      0.0000 
     12 C           1.4118    3.2261   -3.4265 C.ar      1 PHENYL      0.0000 
     13 C           0.4441    2.6236   -2.6185 C.ar      1 PHENYL      0.0000 
     14 C          -0.0327    3.2855   -1.4832 C.ar      1 PHENYL      0.0000 
     15 C           0.8812    6.1963    0.7995 C.ar      3 PHENYL      0.0000 
     16 C           0.5423    7.5022    1.1716 C.ar      3 PHENYL      0.0000 
     17 C           1.4361    8.2764    1.9168 C.ar      3 PHENYL      0.0000 
     18 C           2.6902    7.7626    2.2580 C.ar      3 PHENYL      0.0000 
     19 C           3.0482    6.4738    1.8530 C.ar      3 PHENYL      0.0000 
     20 C           2.1446    5.6928    1.1267 C.ar      3 PHENYL      0.0000 
     21 H1         -2.0858    4.6517   -0.1948 H         2 PHENYL      0.0000 
     22 H2         -3.7739    6.4740    0.6431 H         2 PHENYL      0.0000 
     23 H3         -4.7146    7.6354    2.6189 H         2 PHENYL      0.0000 
     24 H4         -3.4299    7.7155    4.7437 H         2 PHENYL      0.0000 
     25 H5         -1.2325    6.5685    4.9052 H         2 PHENYL      0.0000 
     26 H6         -0.3324    5.3337    2.9630 H         2 PHENYL      0.0000 
     27 H7          1.7782    6.1546   -1.7417 H         1 PHENYL      0.0000 
     28 H8          2.6574    4.9610   -3.7173 H         1 PHENYL      0.0000 
     29 H9          1.7859    2.7102   -4.3055 H         1 PHENYL      0.0000 
     30 H10         0.0643    1.6385   -2.8720 H         1 PHENYL      0.0000 
     31 H11        -0.7572    2.7854   -0.8495 H         1 PHENYL      0.0000 
     32 H12        -0.4136    7.9246    0.8794 H         3 PHENYL      0.0000 
     33 H13         1.1570    9.2780    2.2288 H         3 PHENYL      0.0000 
     34 H14         3.3855    8.3640    2.8355 H         3 PHENYL      0.0000 
     35 H15         4.0277    6.0786    2.1040 H         3 PHENYL      0.0000 
     36 H16         2.4266    4.6901    0.8215 H         3 PHENYL      0.0000 
@<TRIPOS>BOND
     1    1    2 2    
     2    3    4 ar   
     3    3    8 ar   
     4    8    7 ar   
     5    7    6 ar   
     6    6    5 ar   
     7    5    4 ar   
     8    3    1 1    
     9    9   10 ar   
    10    9   14 ar   
    11   14   13 ar   
    12   13   12 ar   
    13   12   11 ar   
    14   11   10 ar   
    15    2    9 1    
    16   15   16 ar   
    17   15   20 ar   
    18   20   19 ar   
    19   19   18 ar   
    20   18   17 ar   
    21   17   16 ar   
    22    2   15 1    
    23    1   21 1    
    24    4   22 1    
    25    5   23 1    
    26    6   24 1    
    27    7   25 1    
    28    8   26 1    
    29   10   27 1    
    30   11   28 1    
    31   12   29 1    
    32   13   30 1    
    33   14   31 1    
    34   16   32 1    
    35   17   33 1    
    36   18   34 1    
    37   19   35 1    
    38   20   36 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      9 PERM              0 ****  ****    1  
     2 PHENYL      3 PERM              0 ****  ****    2 ROOT 
     3 PHENYL     15 PERM              0 ****  ****    1  
@<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