struct_029.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_031
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:51:09 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:52:14 1999

@<TRIPOS>MOLECULE
struct_031
   31    33     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           0.0854   -0.9220   -1.5588 C.ar      1 PHENYL      0.0000 
      2 C           1.0456   -0.5597   -0.6086 C.ar      1 PHENYL      0.0000 
      3 C           1.1426    0.7752   -0.1997 C.ar      1 PHENYL      0.0000 
      4 C           0.3152    1.7490   -0.7657 C.ar      1 PHENYL      0.0000 
      5 C          -0.6119    1.3913   -1.7480 C.ar      1 PHENYL      0.0000 
      6 C          -0.7243    0.0564   -2.1462 C.ar      1 PHENYL      0.0000 
      7 C7          1.9965   -1.6175   -0.0253 C.3       1 PHENYL      0.0000 
      8 N8          1.4797   -3.0094   -0.0882 N.3       1 PHENYL      0.0000 
      9 C9          0.1227   -3.2262   -0.6364 C.3       1 PHENYL      0.0000 
     10 C10        -0.0647   -2.3982   -1.9266 C.3       1 PHENYL      0.0000 
     11 C11         3.3430   -1.5131   -0.7859 C.3       1 PHENYL      0.0000 
     12 C12         4.4178   -2.4522   -0.1711 C.3       1 PHENYL      0.0000 
     13 C13         3.7841   -3.7391    0.4258 C.3       1 PHENYL      0.0000 
     14 C14         2.4688   -4.0912   -0.3083 C.3       1 PHENYL      0.0000 
     15 H1          1.8649    1.0625    0.5579 H         1 PHENYL      0.0000 
     16 H2          0.3937    2.7829   -0.4439 H         1 PHENYL      0.0000 
     17 H3         -1.2443    2.1490   -2.2002 H         1 PHENYL      0.0000 
     18 H4         -1.4439   -0.2152   -2.9117 H         1 PHENYL      0.0000 
     19 H5          2.1602   -1.3892    1.0401 H         1 PHENYL      0.0000 
     20 H6         -0.6073   -2.9001    0.1218 H         1 PHENYL      0.0000 
     21 H7         -0.0652   -4.2915   -0.8488 H         1 PHENYL      0.0000 
     22 H8         -1.0618   -2.5975   -2.3515 H         1 PHENYL      0.0000 
     23 H9          0.7006   -2.6685   -2.6706 H         1 PHENYL      0.0000 
     24 H10         3.7181   -0.4760   -0.7874 H         1 PHENYL      0.0000 
     25 H11         3.1480   -1.7974   -1.8333 H         1 PHENYL      0.0000 
     26 H12         4.9709   -1.9295    0.6279 H         1 PHENYL      0.0000 
     27 H13         5.1433   -2.7133   -0.9604 H         1 PHENYL      0.0000 
     28 H14         3.5307   -3.5765    1.4872 H         1 PHENYL      0.0000 
     29 H15         4.4998   -4.5769    0.3745 H         1 PHENYL      0.0000 
     30 H16         2.0732   -5.0332    0.1056 H         1 PHENYL      0.0000 
     31 H17         2.6547   -4.2339   -1.3849 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    2    7 1    
     8    7    8 1    
     9    8    9 1    
    10    9   10 1    
    11    1   10 1    
    12    7   11 1    
    13   11   12 1    
    14   12   13 1    
    15   13   14 1    
    16    8   14 1    
    17    3   15 1    
    18    4   16 1    
    19    5   17 1    
    20    6   18 1    
    21    7   19 1    
    22    9   20 1    
    23    9   21 1    
    24   10   22 1    
    25   10   23 1    
    26   11   24 1    
    27   11   25 1    
    28   12   26 1    
    29   12   27 1    
    30   13   28 1    
    31   13   29 1    
    32   14   30 1    
    33   14   31 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