struct_059.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_070
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:16:16 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:18:06 1999

@<TRIPOS>MOLECULE
struct_070
   22    24     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C          -0.3735    0.7689   -0.1655 C.ar      1 PHENYL      0.0000 
      2 C           1.0142    0.6750   -0.3070 C.ar      1 PHENYL      0.0000 
      3 C           1.8100    1.8224   -0.2158 C.ar      1 PHENYL      0.0000 
      4 C           1.2086    3.0644    0.0180 C.ar      1 PHENYL      0.0000 
      5 C          -0.1783    3.1582    0.1593 C.ar      1 PHENYL      0.0000 
      6 C          -0.9745    2.0108    0.0680 C.ar      1 PHENYL      0.0000 
      7 N7         -0.7376    4.3657    0.3841 N.ar      1 PHENYL      0.0000 
      8 C8         -2.0707    4.5114    0.5277 C.ar      1 PHENYL      0.0000 
      9 C9         -2.9139    3.4001    0.4459 C.ar      1 PHENYL      0.0000 
     10 C10        -2.3600    2.1386    0.2138 C.ar      1 PHENYL      0.0000 
     11 N11         1.9576    4.1833    0.1096 N.ar      1 PHENYL      0.0000 
     12 C12         3.2997    4.1479   -0.0192 C.ar      1 PHENYL      0.0000 
     13 C13         3.9535    2.9354   -0.2538 C.ar      1 PHENYL      0.0000 
     14 C14         3.2010    1.7623   -0.3528 C.ar      1 PHENYL      0.0000 
     15 H1         -0.9788   -0.1295   -0.2385 H         1 PHENYL      0.0000 
     16 H2          1.4672   -0.2950   -0.4879 H         1 PHENYL      0.0000 
     17 H3         -2.4825    5.4986    0.7071 H         1 PHENYL      0.0000 
     18 H4         -3.9871    3.5161    0.5613 H         1 PHENYL      0.0000 
     19 H5         -3.0080    1.2700    0.1488 H         1 PHENYL      0.0000 
     20 H6          3.8671    5.0688    0.0608 H         1 PHENYL      0.0000 
     21 H7          5.0337    2.9056   -0.3578 H         1 PHENYL      0.0000 
     22 H8          3.7011    0.8161   -0.5349 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 ar   
     8    7    8 ar   
     9    8    9 ar   
    10    9   10 ar   
    11    6   10 ar   
    12    4   11 ar   
    13   11   12 ar   
    14   12   13 ar   
    15   13   14 ar   
    16    3   14 ar   
    17    1   15 1    
    18    2   16 1    
    19    8   17 1    
    20    9   18 1    
    21   10   19 1    
    22   12   20 1    
    23   13   21 1    
    24   14   22 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