frag_46.mol2

药物开发中的基于结构的从头设计代码

#	Name:			acridan
#	Creating user name:	tang
#	Creation time:		Mon Aug 26 14:10:39 1996

#	Modifying user name:	tang
#	Modification time:	Mon Aug 26 14:10:39 1996

@<TRIPOS>MOLECULE
acridan
   25    27     1     1     0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
      1 C1          2.5083    1.3082    0.0027 C.ar      1 ACRIDAN     0.0000 
      2 C2          3.6912    0.5658    0.0156 C.ar      1 ACRIDAN     0.0000 
      3 C3          3.6289   -0.8292    0.0163 C.ar      1 ACRIDAN     0.0000 
      4 C4          2.3877   -1.4717    0.0030 C.ar      1 ACRIDAN     0.0000 
      5 C5          1.1945   -0.7356   -0.0101 C.ar      1 ACRIDAN     0.0000 
      6 C6          1.2669    0.6627   -0.0092 C.ar      1 ACRIDAN     0.0000 
      7 N1          0.0000   -1.3830   -0.0235 N.pl3     1 ACRIDAN     0.0000 
      8 C7         -1.1943   -0.7356   -0.0116 C.ar      1 ACRIDAN     0.0000 
      9 C8         -1.2669    0.6627   -0.0092 C.ar      1 ACRIDAN     0.0000 
     10 C9          0.0000    1.5130   -0.0215 C.3       1 ACRIDAN     0.0000 
     11 C10        -2.3875   -1.4718   -0.0010 C.ar      1 ACRIDAN     0.0000 
     12 C11        -3.6286   -0.8293    0.0146 C.ar      1 ACRIDAN     0.0000 
     13 C12        -3.6912    0.5656    0.0178 C.ar      1 ACRIDAN     0.0000 
     14 C13        -2.5084    1.3081    0.0046 C.ar      1 ACRIDAN     0.0000 
     15 H1          2.5566    2.3927    0.0019 H.spc     1 ACRIDAN     0.0000 
     16 H2          4.6528    1.0695    0.0250 H.spc     1 ACRIDAN     0.0000 
     17 H3          4.5442   -1.4131    0.0270 H.spc     1 ACRIDAN     0.0000 
     18 H4          2.3635   -2.5569    0.0034 H.spc     1 ACRIDAN     0.0000 
     19 H5          0.0002   -2.4154   -0.0405 H.spc     1 ACRIDAN     0.0000 
     20 H6          0.0000    2.1381   -0.9278 H.spc     1 ACRIDAN     0.0000 
     21 H7         -0.0006    2.1638    0.8667 H.spc     1 ACRIDAN     0.0000 
     22 H8         -2.3633   -2.5570   -0.0045 H.spc     1 ACRIDAN     0.0000 
     23 H9         -4.5439   -1.4134    0.0244 H.spc     1 ACRIDAN     0.0000 
     24 H10        -4.6529    1.0693    0.0306 H.spc     1 ACRIDAN     0.0000 
     25 H11        -2.5569    2.3926    0.0053 H.spc     1 ACRIDAN     0.0000 
@<TRIPOS>BOND
     1    1    2 ar   
     2    1    6 ar   
     3    2    3 ar   
     4    3    4 ar   
     5    4    5 ar   
     6    5    6 ar   
     7    5    7 1    
     8    6   10 1    
     9    7    8 1    
    10    8    9 ar   
    11    8   11 ar   
    12    9   10 1    
    13    9   14 ar   
    14   11   12 ar   
    15   12   13 ar   
    16   13   14 ar   
    17    1   15 1    
    18    2   16 1    
    19    3   17 1    
    20    4   18 1    
    21    7   19 1    
    22   10   20 1    
    23   10   21 1    
    24   11   22 1    
    25   12   23 1    
    26   13   24 1    
    27   14   25 1    
@<TRIPOS>SUBSTRUCTURE
     1 ACRIDAN     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 2 0 0 0 0 0 0 0 0 0 0 0 0