1dwd_grow.mol2

药物开发中的基于结构的从头设计代码

#	Name:			<unnamed>
#	Creating user name:	arthur
#	Creation time:		Tue Jan 19 16:54:40 1999

#	Modifying user name:	arthur
#	Modification time:	Tue Jan 19 17:00:19 1999

@<TRIPOS>MOLECULE
****
   15    14     1     3     1
SMALL
GAST_HUCK
INVALID_CHARGES

@<TRIPOS>ATOM
      1 H1         29.9915   13.7372   25.9316 H.spc     1 <1>         0.0000 
      2 H2         32.9797   13.7978   21.7661 H.spc     1 <1>         0.0000 
      3 H3         32.6888   16.6527   22.5119 H.spc     1 <1>         0.0000 
      4 N7         31.5060   14.2480   23.1380 N.am      1 <1>        -0.2625 
      5 C8         32.7930   14.5390   22.4860 C.3       1 <1>         0.1405 
      6 C11        32.7220   15.8910   21.7900 C.3       1 <1>         0.0214 
      7 C19        30.0460   13.7400   24.8830 C.3       1 <1>         0.1120 
      8 C20        31.4080   14.0330   24.4730 C.2       1 <1>         0.1969 
      9 O21        32.3780   14.1170   25.2350 O.2       1 <1>        -0.3951 
     10 ****       30.6779   14.2076   22.5788 H         1 <1>         0.1885 
     11 ****       33.6143   14.5305   23.2177 H         1 <1>         0.0823 
     12 ****       31.8166   15.9386   21.1671 H         1 <1>         0.0474 
     13 ****       33.6107   16.0272   21.1562 H         1 <1>         0.0474 
     14 ****       29.7488   12.7528   24.4996 H         1 <1>         0.0716 
     15 ****       29.3667   14.5079   24.4845 H         1 <1>         0.0716 
@<TRIPOS>BOND
     1    7    1 1    
     2    5    2 1    
     3    6    3 1    
     4    5    6 1    
     5    5    4 1    
     6    4    8 am   
     7    8    9 2    
     8    8    7 1    
     9    4   10 1    
    10    5   11 1    
    11    6   12 1    
    12    6   13 1    
    13    7   14 1    
    14    7   15 1    
@<TRIPOS>SUBSTRUCTURE
     1 ****        5 TEMP              0 ****  ****    0 ROOT 
@<TRIPOS>SET
UNK_ATOMS       STATIC     ATOMS    AMSOM    **** 
37 0 0 0 0 0 0 4 5 0 0 6 0 0 0 0 0 0 0 7 \
 8 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \

@<TRIPOS>ROTATABLE_BOND
    5     4     6  3 1     0  1  30    0 359
@<TRIPOS>ANCHOR_ATOM
5
@<TRIPOS>NORMAL
@<TRIPOS>SEARCH_OPTS
1 0 1 0 0.000000e+00 0 9.500000e-01 6.500000e-01 8.700000e-01 0 0