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view CADDSuite-1.1/data/OpenBabel/mmffdef.par @ 6:decca54699e3
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| author | marcel |
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| date | Thu, 12 Jan 2012 11:07:03 -0500 |
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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 $