diff CADDSuite-1.1/data/OpenBabel/mmffdef.par @ 6:decca54699e3

Uploaded Version 1.1
author marcel
date Thu, 12 Jan 2012 11:07:03 -0500
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.1/data/OpenBabel/mmffdef.par	Thu Jan 12 11:07:03 2012 -0500
@@ -0,0 +1,192 @@
+*
+*                Copyright (c) Merck and Co., Inc., 1994
+*                         All Rights Reserved
+*
+*      PRIMARY
+* MMFF   MMFF                                 
+*SYMBOL  TYPE   DEFAULT TYPES       DEFINITION           
+*
+   CR      1    1    1    1    0    ALKYL CARBON           
+   C=C     2    2    2    1    0    VINYLIC                
+*  CSP2    2    2    2    1    0    GENERIC CSP2           
+*  CGD     2    2    2    1    0    GUANIDINE CARBON       
+   C=O     3    3    3    1    0    GENERAL CARBONYL C     
+*  C=N     3    3    3    1    0    C=N                    
+*  C=OR    3    3    3    1    0    KETONE OR ALDEHYDE CO  
+*  C=ON    3    3    3    1    0    AMIDE CARBONYL         
+*  COO     3    3    3    1    0    CARBOXYLIC ACID OF EST 
+*  COON    3    3    3    1    0    CARBAMATE CARBONYL     
+*  COOO    3    3    3    1    0    CARBONIC ACID OR ESTER 
+*  C=OS    3    3    3    1    0    THIOESTER, C=O         
+*  C=S     3    3    3    1    0    THIOESTER, C=S         
+*  C=SN    3    3    3    1    0    THIOAMIDE              
+*  CSO2    3    3    3    1    0    CARBON IN >C=SO2       
+   CSP     4    4    4    1    0    ACETYLENIC C           
+*  =C=     4    4    4    1    0    ALLENIC C              
+   HC      5    5    5    5    0    H-C                    
+*  HSI     5    5    5    5    0    H-SI                   
+*  HP      5    5    5    5    0    H-P                    
+   OR      6    6    6    6    0    O-CSP3                 
+*  OH2     6    6    6    6    0    OXYGEN IN H2O          
+*  OC=O    6    6    6    6    0    ESTER OR ACID -O-      
+*  OC=C    6    6    6    6    0    ENOL OR PHEMOLIC O     
+*  OC=N    6    6    6    6    0    OXYGEN IN -O-C=N MOIETY
+*  OSO3    6    6    6    6    0    DIVALENT O IN SULFATE
+*  OSO2    6    6    6    6    0    DIVALENT O IN SULFITE
+*  OSO     6    6    6    6    0    PAIR OF DIVALENT O ON S
+*  -OS     6    6    6    6    0    OTHER DIVALENT O ON S
+*  OPO3    6    6    6    6    0    DIVALENT O IN PHOSPHATE
+*  OPO2    6    6    6    6    0    DIVALENT O IN PHOSPHITE
+*  OPO     6    6    6    6    0    PAIR OF DIVALENT O ON P
+*  -OP     6    6    6    6    0    OTHER DIVALENT O ON P
+*  -O-     6    6    6    6    0    GENERAL DIVALENT OX    
+   O=C     7    7    7    6    0    O=C, GENERIC           
+*  O=CN    7    7    7    6    0    O=C IN AMIDES          
+*  O=CR    7    7    7    6    0    O=C IN KET, ALD        
+*  O=CO    7    7    7    6    0    O=C IN ACIDS, ESTERS   
+*  O=S     7    7    7    6    0    TERMINAL O SULFOXIDES  
+*  O=N     7    7    7    6    0    NITROSO-GROUP OXYGEN   
+   NR      8    8    8    8    0    AMINE N                
+   N=C     9    9    9    8    0    N=C, IMINES            
+*  N=N     9    9    9    8    0    N=N, AZO COMPOUNDS     
+   NC=O   10   10   10    8    0    N-C=O, AMIDES          
+*  NC=S   10   10   10    8    0    N-C=S (DELOC LP)       
+*  NN=C   10   10   10    8    0    N-N=C (DELOC LP)       
+*  NN=N   10   10   10    8    0    N-N=N (DELOC LP)       
+   F      11   11   11   11    0    FLUORINE               
+   CL     12   12   12   12    0    CHLORINE               
+   BR     13   13   13   13    0    BROMINE                
+   I      14   14   14   14    0    IODINE                 
+   S      15   15   15   15    0    THIOL, SULFIDE         
+   S=C    16   16   16   15    0    S DOUBLY BONDED TO C   
+   S=O    17   17   17   15    0    SULFOXIDE S            
+   SO2    18   18   18   15    0    SULFONE S              
+*  SO2N   18   18   18   15    0    SULFONAMIDE S          
+*  SO3    18   18   18   15    0    SULFONATE S            
+*  =SO2   18   18   18   15    0    OXYGENATED SULFONE S   
+*  SNO    18   18   18   15    0    NITROGEN ANALOG OF SO2 
+   SI     19   19   19   19    0    SILICON                
+   CR4R   20   20    1    1    0    C IN CYCLOBUTYL        
+   HOR    21   21   21    5    0    H-O, ALCOHOLS          
+*  HO     21   21   21    5    0    GENERAL H ON O         
+   CR3R   22   22   22    1    0    C IN CYCLOPROPLY       
+   HNR    23   23   23    5    0    H-N, AMINES            
+*  H3N    23   23   23    5    0    H, AMMONIA             
+*  HPYL   23   23   23    5    0    H-N IN PYRROLE         
+*  HN     23   23   23    5    0    GENERAL H-N            
+   HOCO   24   24   24    5    0    H-O, ACIDS             
+*  HOP    24   21   21    5    0    H-O-P, PHOS ACIDS      
+   PO4    25   25   25   25    0    PHOSPHODIESTER         
+*  PO3    25   25   25   25    0    TETRACRD P, 3 OXYGENS  
+*  PO2    25   25   25   25    0    TETRACRD P, 2 OXYGENS  
+*  PO     25   25   25   25    0    TETRACRD P, 2 OXYGENS  
+*  PTET   25   25   25   25    0    GENERAL TETRACRD P     
+   P      26   26   26   25    0    TRICOORDINATE P        
+   HN=C   27   27   28    5    0    IMINE N-H              
+*  HN=N   27   27   28    5    0    AZO N-H                
+   HNCO   28   28   28    5    0    H-N, AMIDES            
+*  HNCC   28   28   28    5    0    H-N, ENAMINES          
+*  HNCS   28   28   28    5    0    H-N, THIOAMIDES        
+*  HNCN   28   28   28    5    0    H-N, HN-C=N            
+*  HNNC   28   28   28    5    0    H-N, HN-N=C            
+*  HNNN   28   28   28    5    0    H-N, HN-N=N            
+*  HSP2   28   28   28    5    0    GENERAL H ON SP2 N     
+   HOCC   29   29   29    5    0    H-O, ENOLS, PHENOLS    
+*  HOCN   29   29   29    5    0    H-O IN HO-C=N          
+   CE4R   30   30    2    1    0    C=C IN 4-RING          
+   HOH    31   31   31   31    0    H-OH                   
+   O2CM   32   32    7    6    0    O, CARBOXYLATE ANION   
+*  OXN    32   32    7    6    0    OXIDE ON NITROHGEN     
+*  O2N    32   32    7    6    0    NITRO-GROUP OXYGEN     
+*  O2NO   32   32    7    6    0    NITRO-GROUP IN NITRATE 
+*  O3N    32   32    7    6    0    NITRATE ANION OXYGEN   
+*  O-S    32   32    7    6    0    SINGLE TERM O ON TET S 
+*  O2S    32   32    7    6    0    SULFONES, SULFONAMIDES 
+*  O3S    32   32    7    6    0    SULFONATES, TERM OX    
+*  O4S    32   32    7    6    0    SO4(3-)                
+*  OSMS   32   32    7    6    0    THIOSULFINATE O (-1/2) 
+*  OP     32   32    7    6    0    TERMINAL O, O-P        
+*  O2P    32   32    7    6    0    TERMINAL O, O2P GROUP  
+*  O3P    32   32    7    6    0    TERMINAL O, O3P GROUP  
+*  O4P    32   32    7    6    0    TERMINAL O, PO4(-3)    
+*  O4CL   32   32    7    6    0    TERMINAL O IN CLO4(-)  
+   HOS    33   33   21    5    0    H-O-S, SULF ACIDS      
+   NR+    34   34    8    8    0    N+, QUATERNARY N       
+   OM     35   35    6    6    0    OXIDE OXYGEN ON SP3 C  
+*  OM2    35   35    6    6    0    OXIDE OXYGEN ON SP2 C  
+   HNR+   36   36   36    5    0    H-N+                   
+*  HNN+   36   36   36    5    0    H ON IMIDAZOLIUM N     
+*  HNC+   36   36   36    5    0    H ON PROTONATED N+=C-N 
+*  HGD+   36   36   36    5    0    H ON GUANIDINIUM N     
+   CB     37   37    2    1    0    AROMATIC C             
+   NPYD   38   38    9    8    0    AROMATIC N, PYRIDINE   
+   NPYL   39   39   10    8    0    AROMATIC N, PYRROLE    
+   NC=C   40   40   10    8    0    N-C=C (DELOC LP)       
+*  NC=N   40   40   10    8    0    N-C=N (DELOC LP)       
+   CO2M   41   41    3    1    0    C IN CO2- ANION        
+*  CS2M   41   41    3    1    0    THIOCARBOXYLATE C      
+   NSP    42   42   42    8    0    N TRIPLE BONDED        
+   NSO2   43   43   10    8    0    N, SULFONAMIDES        
+   STHI   44   44   16   15    0    S IN THIOPHENE         
+   NO2    45   45   10    8    0    NITRO GROUP N          
+*  NO3    45   45   10    8    0    NITRATE GROUP N        
+   N=O    46   46    9    8    0    NITROSO GROUP N        
+   NAZT   47   47   42    8    0    TERMINAL N, AZIDE      
+   NSO    48   48    9    8    0    DIVAL. N IN S(N)(O) GP 
+   O+     49   49    6    6    0    OXONIUM (TRICOORD) O   
+   HO+    50   50   21    5    0    H ON OXONIUM OXYGEN    
+   O=+    51   51    7    6    0    OXENIUM OXYGEN+        
+   HO=+   52   52   21    5    0    H ON OXENIUM O+        
+   =N=    53   53   42    8    0    N TWICE DOUBLE BONDED  
+   N+=C   54   54    9    8    0    IMINIUM NITROGEN       
+*  N+=N   54   54    9    8    0    AZONIUM NITROGEN       
+   NCN+   55   55   10    8    0    N IN +N=C-N: ; Q=1/2   
+   NGD+   56   56   10    8    0    GUANIDINIUM N; Q=1/3   
+   CGD+   57   57    2    1    0    GUANIDINIUM CARBON     
+*  CNN+   57   57    2    1    0    C IN +N=C-N RESONANCE  
+   NPD+   58   58   10    8    0    N PYRIDINIUM ION       
+   OFUR   59   59    6    6    0    AROMATIC O, FURAN      
+   C%     60   60    4    1    0    ISONITRILE CARBON      
+   NR%    61   61   42    8    0    ISONITRILE N           
+   NM     62   62   10    8    0    SULFONAMIDE N-         
+   C5A    63   63    2    1    0    ALPHA AROM 5-RING  C   
+   C5B    64   64    2    1    0    BETA AROM 5-RING  C    
+   N5A    65   65    9    8    0    ALPHA AROM 5-RING N    
+   N5B    66   66    9    8    0    ALPHA AROM 5-RING N    
+   N2OX   67   67    9    8    0    NITROGEN IN N-OXIDE    
+   N3OX   68   68    8    8    0    NITROGEN IN N-OXIDE    
+   NPOX   69   69    9    8    0    NITROGEN IN N-OXIDE    
+   OH2    70   70   70   70   70    OXYGEN IN WATER        
+   HS     71   71    5    5    0    H-S                    
+   S2CM   72   72   16   15    0    THIOCARBOXYLATE S      
+*  S-P    72   72   16   15    0    TERMINAL SULFUR ON P   
+*  SM     72   72   16   15    0    TERMINAL SULFUR ON C   
+*  SSMO   72   72   16   15    0    TERM S, THIOSULFINATE  
+   SO2M   73   73   18   15    0    SULFUR IN SULFINATE    
+*  SSOM   73   73   18   15    0    SULFUR, THIOSULFINATE  
+   =S=O   74   74   17   15    0    SULFINYL SULFUR, C=S=O 
+   -P=C   75   75   26   25    0    P DOUBLY BONDED TO C
+   N5M    76   76    9    8    0    NEG N IN TETRAZOLE AN  
+   CLO4   77   77   12   12    0    CHLORINE IN CLO4(-)     
+   C5     78   78    2    1    0    GENERAL AROM 5-RING C  
+   N5     79   79    9    8    0    GENERAL AROM 5-RING N  
+   CIM+   80   80    2    1    0    C IN N-C-N, IM+ ION    
+   NIM+   81   81   10    8    0    N IN N-C-N, IM+ ION    
+   N5AX   82   82    9    8    0    5R NITROGEN IN N-OXIDE 
+*  N5BX   82   82    9    8    0    5R NITROGEN IN N-OXIDE 
+*  N5OX   82   82    9    8    0    5R NITROGEN IN N-OXIDE 
+   FE+2   87   87   87   87   87    IRON +2 CATION
+   FE+3   88   88   88   88   88    IRON +3 CATION
+   F-     89   89   89   89   89    FLUORIDE ANION
+   CL-    90   90   90   90   90    CHLORIDE ANION
+   BR-    91   91   91   91   91    BROMIDE ANION
+   LI+    92   92   92   92   92    LITHIUM CATION         
+   NA+    93   93   93   93   93    SODIUM CATION          
+   K+     94   94   94   94   94    POTASSIUM CATION       
+   ZN+2   95   95   95   95   95    DIPOSITIVE ZINC CATION 
+*  ZINC   95   95   95   95   95    DIPOSITIVE ZINC CATION 
+   CA+2   96   96   96   96   96    DIPOSITIVE CALCIUM CATION
+   CU+1   97   97   97   97   97    MONOPOSITIVE COPPER CATION
+   CU+2   98   98   98   98   98    DIPOSITIVE COPPER CATION
+   MG+2   99   99   99   99   99    DIPOSITIVE MAGNESIUM CATION
+$