frag_33.mol2

药物开发中的基于结构的从头设计代码

#	Name:			cyclohexane
#	Creating user name:	tang
#	Creation time:		Tue Aug 27 07:58:48 1996

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 17:33:29 1998

@<TRIPOS>MOLECULE
cyclohexane
   18    18     1     1     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 C1         -0.7907    1.2402    0.2458 C.3       1 CYCLOHEXANE_CHAIR   -0.0531 
      2 C2          0.6788    1.3049   -0.2459 C.3       1 CYCLOHEXANE_CHAIR   -0.0531 
      3 C3          1.4694    0.0646    0.2460 C.3       1 CYCLOHEXANE_CHAIR   -0.0531 
      4 C4          0.7907   -1.2402   -0.2459 C.3       1 CYCLOHEXANE_CHAIR   -0.0531 
      5 C5         -0.6788   -1.3049    0.2458 C.3       1 CYCLOHEXANE_CHAIR   -0.0531 
      6 C6         -1.4694   -0.0646   -0.2458 C.3       1 CYCLOHEXANE_CHAIR   -0.0531 
      7 H1         -1.3475    2.1136   -0.1335 H.spc     1 CYCLOHEXANE_CHAIR    0.0265 
      8 H2         -0.8121    1.2741    1.3477 H.spc     1 CYCLOHEXANE_CHAIR    0.0265 
      9 H3          1.1568    2.2237    0.1333 H.spc     1 CYCLOHEXANE_CHAIR    0.0265 
     10 H4          0.6973    1.3402   -1.3478 H.spc     1 CYCLOHEXANE_CHAIR    0.0265 
     11 H5          1.5093    0.0664    1.3479 H.spc     1 CYCLOHEXANE_CHAIR    0.0265 
     12 H6          2.5043    0.1101   -0.1332 H.spc     1 CYCLOHEXANE_CHAIR    0.0265 
     13 H7          1.3475   -2.1136    0.1333 H.spc     1 CYCLOHEXANE_CHAIR    0.0265 
     14 H8          0.8122   -1.2739   -1.3478 H.spc     1 CYCLOHEXANE_CHAIR    0.0265 
     15 H9         -0.6972   -1.3404    1.3478 H.spc     1 CYCLOHEXANE_CHAIR    0.0265 
     16 H10        -1.1568   -2.2237   -0.1335 H.spc     1 CYCLOHEXANE_CHAIR    0.0265 
     17 H11        -1.5096   -0.0664   -1.3477 H.spc     1 CYCLOHEXANE_CHAIR    0.0265 
     18 H12        -2.5041   -0.1101    0.1336 H.spc     1 CYCLOHEXANE_CHAIR    0.0265 
@<TRIPOS>BOND
     1    1    2 1    
     2    1    6 1    
     3    2    3 1    
     4    3    4 1    
     5    4    5 1    
     6    5    6 1    
     7    1    7 1    
     8    1    8 1    
     9    2    9 1    
    10    2   10 1    
    11    3   11 1    
    12    3   12 1    
    13    4   13 1    
    14    4   14 1    
    15    5   15 1    
    16    5   16 1    
    17    6   17 1    
    18    6   18 1    
@<TRIPOS>SUBSTRUCTURE
     1 CYCLOHEXANE_CHAIR     1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
18 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
LINK_HS         STATIC     ATOMS    <user>   **** 
3 12 13 18
@<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