/usr/share/openbabel/2.3.2/mmffdef.par is in libopenbabel4v5 2.3.2+dfsg-3build1.
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* 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
$
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