struct_056.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_067
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:05:25 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:09:28 1999

@<TRIPOS>MOLECULE
struct_067
   24    26     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 N1         -3.5455   -3.2019   -0.9518 N.pl3     1 <1>         0.0000 
      2 C2         -4.7627   -3.3686   -0.3719 C.ar      1 <1>         0.0000 
      3 C3         -5.4412   -2.2966    0.2213 C.ar      1 <1>         0.0000 
      4 C4         -4.8340   -0.8962    0.2379 C.3       1 <1>         0.0000 
      5 C5         -5.3634   -4.6353   -0.3601 C.ar      1 <1>         0.0000 
      6 C6         -6.6151   -4.8318    0.2298 C.ar      1 <1>         0.0000 
      7 C7         -3.4718   -0.8506   -0.4408 C.ar      1 <1>         0.0000 
      8 C8         -2.9068   -2.0042   -0.9961 C.ar      1 <1>         0.0000 
      9 C9         -7.2844   -3.7570    0.8186 C.ar      1 <1>         0.0000 
     10 C10        -6.6944   -2.4911    0.8125 C.ar      1 <1>         0.0000 
     11 N11        -2.8219    0.3314   -0.4937 N.ar      1 <1>         0.0000 
     12 C12        -1.6128    0.4541   -1.0766 C.ar      1 <1>         0.0000 
     13 C13        -0.9970   -0.6608   -1.6488 C.ar      1 <1>         0.0000 
     14 C14        -1.6508   -1.8944   -1.6065 C.ar      1 <1>         0.0000 
     15 H1         -3.0843   -4.0217   -1.3780 H         1 <1>         0.0000 
     16 H2         -4.7154   -0.5653    1.2809 H         1 <1>         0.0000 
     17 H3         -5.5088   -0.2027   -0.2867 H         1 <1>         0.0000 
     18 H4         -4.8613   -5.4852   -0.8116 H         1 <1>         0.0000 
     19 H5         -7.0676   -5.8188    0.2309 H         1 <1>         0.0000 
     20 H6         -8.2569   -3.9047    1.2780 H         1 <1>         0.0000 
     21 H7         -7.2146   -1.6555    1.2703 H         1 <1>         0.0000 
     22 H8         -1.1243    1.4223   -1.0973 H         1 <1>         0.0000 
     23 H9         -0.0232   -0.5692   -2.1200 H         1 <1>         0.0000 
     24 H10        -1.1732   -2.7615   -2.0515 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    8    1 1    
     2    1    2 1    
     3    2    3 ar   
     4    3    4 1    
     5    7    4 1    
     6    2    5 ar   
     7    5    6 ar   
     8    7    8 ar   
     9    6    9 ar   
    10    9   10 ar   
    11    3   10 ar   
    12    7   11 ar   
    13   11   12 ar   
    14   12   13 ar   
    15   14   13 ar   
    16    8   14 ar   
    17    1   15 1    
    18    4   16 1    
    19    4   17 1    
    20    5   18 1    
    21    6   19 1    
    22    9   20 1    
    23   10   21 1    
    24   12   22 1    
    25   13   23 1    
    26   14   24 1    
@<TRIPOS>SUBSTRUCTURE
     1 ****        7 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