struct_041.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_048
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:20:14 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:21:08 1999

@<TRIPOS>MOLECULE
struct_048
   19    20     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -4.2002    7.2932   -1.1492 C.ar      1 <1>         0.0000 
      2 C2         -4.3987    6.1238   -1.8892 C.ar      1 <1>         0.0000 
      3 C3         -3.3971    5.1500   -1.9402 C.ar      1 <1>         0.0000 
      4 C4         -2.1965    5.3506   -1.2516 C.ar      1 <1>         0.0000 
      5 C5         -1.9976    6.5170   -0.5091 C.ar      1 <1>         0.0000 
      6 C6         -3.0007    7.4905   -0.4586 C.ar      1 <1>         0.0000 
      7 C7         -0.6896    6.6823    0.2350 C.2       1 <1>         0.0000 
      8 O8          0.3716    5.8944    0.0070 O.3       1 <1>         0.0000 
      9 C9          0.2706    5.1047   -1.1942 C.3       1 <1>         0.0000 
     10 C10        -1.0635    4.3257   -1.2773 C.3       1 <1>         0.0000 
     11 O11        -0.5910    7.5489    1.0883 O.2       1 <1>         0.0000 
     12 H1         -4.9787    8.0490   -1.1107 H         1 <1>         0.0000 
     13 H2         -5.3311    5.9720   -2.4243 H         1 <1>         0.0000 
     14 H3         -3.5546    4.2418   -2.5129 H         1 <1>         0.0000 
     15 H4         -2.8529    8.4003    0.1141 H         1 <1>         0.0000 
     16 H5          1.1191    4.4028   -1.2063 H         1 <1>         0.0000 
     17 H6          0.3634    5.7697   -2.0691 H         1 <1>         0.0000 
     18 H7         -1.1680    3.6545   -0.4105 H         1 <1>         0.0000 
     19 H8         -1.0948    3.7278   -2.2025 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 ar   
     2    2    3 ar   
     3    3    4 ar   
     4    4    5 ar   
     5    5    6 ar   
     6    1    6 ar   
     7    5    7 1    
     8    7    8 1    
     9    8    9 1    
    10    9   10 1    
    11    4   10 1    
    12    7   11 2    
    13    1   12 1    
    14    2   13 1    
    15    3   14 1    
    16    6   15 1    
    17    9   16 1    
    18    9   17 1    
    19   10   18 1    
    20   10   19 1    
@<TRIPOS>SUBSTRUCTURE
     1 ****        2 TEMP              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