struct_053.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_061
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:51:24 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:53:46 1999

@<TRIPOS>MOLECULE
struct_061
   35    36     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 N1         -1.9303    0.6651   -0.4841 N.3       1 CYCLOHEXYL    0.0000 
      2 C2         -2.2453   -0.5122    0.3607 C.3       1 CYCLOHEXYL    0.0000 
      3 C3         -2.3069   -1.7803   -0.5272 C.3       1 CYCLOHEXYL    0.0000 
      4 N4         -1.0528   -1.9420   -1.2916 N.3       1 CYCLOHEXYL    0.0000 
      5 C5         -0.7321   -0.7561   -2.1129 C.3       1 CYCLOHEXYL    0.0000 
      6 C6         -0.6524    0.5055   -1.2193 C.3       1 CYCLOHEXYL    0.0000 
      7 C7         -2.1900    2.0011    0.1145 C.3       1 CYCLOHEXYL    0.0000 
      8 C8         -1.0179    2.4861    1.0093 C.3       1 CYCLOHEXYL    0.0000 
      9 C9         -2.4901    2.9963   -0.9782 C.2       1 CYCLOHEXYL    0.0000 
     10 O10        -2.6610    2.6446   -2.1356 O.2       1 CYCLOHEXYL    0.0000 
     11 O11        -2.5578    4.2737   -0.5861 O.3       1 CYCLOHEXYL    0.0000 
     12 C          -2.8545    5.2048   -1.5818 C.ar      2 PHENYL      0.0000 
     13 C          -4.0899    5.1704   -2.2366 C.ar      2 PHENYL      0.0000 
     14 C          -4.3756    6.1002   -3.2406 C.ar      2 PHENYL      0.0000 
     15 C          -3.4298    7.0706   -3.5845 C.ar      2 PHENYL      0.0000 
     16 C          -2.1987    7.1118   -2.9232 C.ar      2 PHENYL      0.0000 
     17 C          -1.9124    6.1792   -1.9220 C.ar      2 PHENYL      0.0000 
     18 H1         -3.2226   -0.3967    0.8569 H         1 CYCLOHEXYL    0.0000 
     19 H2         -1.4758   -0.6389    1.1389 H         1 CYCLOHEXYL    0.0000 
     20 H3         -2.4849   -2.6748    0.0928 H         1 CYCLOHEXYL    0.0000 
     21 H4         -3.1442   -1.6888   -1.2380 H         1 CYCLOHEXYL    0.0000 
     22 H5         -0.2306   -2.1751   -0.6248 H         1 CYCLOHEXYL    0.0000 
     23 H6          0.2229   -0.9148   -2.6411 H         1 CYCLOHEXYL    0.0000 
     24 H7         -1.5204   -0.6186   -2.8706 H         1 CYCLOHEXYL    0.0000 
     25 H8          0.1838    0.3902   -0.5110 H         1 CYCLOHEXYL    0.0000 
     26 H9         -0.4439    1.3786   -1.8577 H         1 CYCLOHEXYL    0.0000 
     27 H10        -3.1040    1.9594    0.7293 H         1 CYCLOHEXYL    0.0000 
     28 H11        -0.7695    1.7205    1.7594 H         1 CYCLOHEXYL    0.0000 
     29 H12        -1.2970    3.4099    1.5400 H         1 CYCLOHEXYL    0.0000 
     30 H13        -0.1232    2.6969    0.4047 H         1 CYCLOHEXYL    0.0000 
     31 H14        -4.8274    4.4222   -1.9642 H         2 PHENYL      0.0000 
     32 H15        -5.3323    6.0690   -3.7529 H         2 PHENYL      0.0000 
     33 H16        -3.6514    7.7923   -4.3647 H         2 PHENYL      0.0000 
     34 H17        -1.4653    7.8675   -3.1872 H         2 PHENYL      0.0000 
     35 H18        -0.9577    6.2084   -1.4068 H         2 PHENYL      0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    1    6 1    
     3    6    5 1    
     4    5    4 1    
     5    4    3 1    
     6    3    2 1    
     7    1    7 1    
     8    7    8 1    
     9    7    9 1    
    10    9   10 2    
    11    9   11 1    
    12   12   13 ar   
    13   12   17 ar   
    14   17   16 ar   
    15   16   15 ar   
    16   15   14 ar   
    17   14   13 ar   
    18   11   12 1    
    19    2   18 1    
    20    2   19 1    
    21    3   20 1    
    22    3   21 1    
    23    4   22 1    
    24    5   23 1    
    25    5   24 1    
    26    6   25 1    
    27    6   26 1    
    28    7   27 1    
    29    8   28 1    
    30    8   29 1    
    31    8   30 1    
    32   13   31 1    
    33   14   32 1    
    34   15   33 1    
    35   16   34 1    
    36   17   35 1    
@<TRIPOS>SUBSTRUCTURE
     1 CYCLOHEXYL     1 PERM              0 ****  ****    1 ROOT 
     2 PHENYL     12 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