struct_032.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_034
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:55:26 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:56:28 1999

@<TRIPOS>MOLECULE
struct_034
   19    20     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1          1.3812    0.5162   -0.9011 C.3       1 <1>         0.0000 
      2 C2          0.9583   -0.0855   -2.2684 C.3       1 <1>         0.0000 
      3 C3          0.4577   -1.5012   -1.8776 C.3       1 <1>         0.0000 
      4 C4          1.6718   -2.3814   -1.4789 C.3       1 <1>         0.0000 
      5 C5          2.0948   -1.7797   -0.1116 C.3       1 <1>         0.0000 
      6 C6          1.0663   -0.6355    0.0900 C.3       1 <1>         0.0000 
      7 C7         -0.2173   -1.2422   -0.5144 C.3       1 <1>         0.0000 
      8 H1          0.7660    1.3980   -0.6543 H         1 <1>         0.0000 
      9 H2          2.4419    0.8132   -0.8714 H         1 <1>         0.0000 
     10 H3          1.7847   -0.1219   -2.9964 H         1 <1>         0.0000 
     11 H4          0.1298    0.4929   -2.7113 H         1 <1>         0.0000 
     12 H5         -0.1866   -1.9648   -2.6433 H         1 <1>         0.0000 
     13 H6          2.4762   -2.3474   -2.2311 H         1 <1>         0.0000 
     14 H7          1.3488   -3.4298   -1.3622 H         1 <1>         0.0000 
     15 H8          3.1335   -1.4121   -0.1063 H         1 <1>         0.0000 
     16 H9          1.9853   -2.5247    0.6947 H         1 <1>         0.0000 
     17 H10         0.9830   -0.3012    1.1376 H         1 <1>         0.0000 
     18 H11        -1.0570   -0.5294   -0.5684 H         1 <1>         0.0000 
     19 H12        -0.5493   -2.1631   -0.0066 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 1    
     2    2    3 1    
     3    3    4 1    
     4    4    5 1    
     5    5    6 1    
     6    1    6 1    
     7    6    7 1    
     8    3    7 1    
     9    1    8 1    
    10    1    9 1    
    11    2   10 1    
    12    2   11 1    
    13    3   12 1    
    14    4   13 1    
    15    4   14 1    
    16    5   15 1    
    17    5   16 1    
    18    6   17 1    
    19    7   18 1    
    20    7   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