* List of species having a name fixed (i.e. not set by the generator) * --------------------------------------------------------------------- * * this file is read up to the keyword END. * Comment line (* as first character) can be placed * everywhere in the file. * * first column : is the 6 character name * second column : chemical formula of the corresponing species * DATA AFTER '|' ARE NOT READ * * Code for the functional group are created in subroutine "naming" * and need not to be declared here. * * The maximum number of species in fixedname.dat is defined * in 'general.h' by PARAMETER (mfn=xxx) * * ADDITIONAL COMMENT ABOUT THE NAMES * ================================== * There are 2 ways to set the short name : * 1) use a name which can not be confused with the name given by * naming (for example use ACETON for CH3COCH3). In that case, * don't put a numerical character (0-9) at the third position. * 2) set the name based on rules used by the generator (see routine * naming). In that case, make sure that the first 3 characters are * correctly set. The last 3 characters are "free" (UPPERCASE * ALPHANUMERICAL CHARACTER ONLY). * ********************************************************************* END 1D2000 CHOCH2(O.) | 1.D 1D3002 CH3CH(O.)CHO | 1.D 1K3000 CH3COCH2(O.) | 1.K 1N3000 CH2(ONO2)CH(O.)CH3 | 1.N 1N3001 CH3CH(ONO2)CH2(O.) | 1.N 1N4000 CH2(ONO2)CH(O.)CH2CH3 | 1.N 1N4001 CH3CH2CH(ONO2)CH2(O.) | 1.N 1N4005 CH2(ONO2)CH(O.)CdH=CdH2 | 1.NU 1N4006 CdH2=CdHCH(ONO2)CH2(O.) | 1.NU 1U5000 CHOCdH=CdHCH(O.)CHO | 1.UDD 1U6002 CH3Cd(CHO)=CdHCH(O.)CHO | 1.UDD 1U6003 CHOCdH=CdHCH(O.)COCH3 | 1.UDK 202000 CH3CH2(OO.) | 2. 203000 CH3CH2CH2(OO.) | 2. 204000 CH3CH2CH2CH2(OO.) | 2. 204001 CH3CH(CH3)CH2(OO.) | 2. 205000 CH3CH2CH2CH2CH2(OO.) | 2. 205001 CH3CH(CH3)CH2CH2(OO.) | 2. 2K3000 CH3COCH2(OO.) | 2.K 3K2001 CH3CO(OO.) | 3. 3K3000 CH3CH2CO(OO.) | 3.K 3U3000 CdH2=CdHCO(OO.) | 3.UK 3U4000 CdH2=Cd(CH3)CO(OO.) | 3.UK 3U4001 CH3CdH=CdHCO(OO.) | 3.UK 3U6000 CHOCdH=CdHCdH=CdHCO(OO.) | 3.UUDK 3U7000 CHOCdH=CdHCdH=Cd(CH3)CO(OO.) | 3.UUDK 3U7001 CH3Cd(CHO)=CdHCdH=CdHCO(OO.) | 3.UUDK A02000 CH3CO(OH) | A A03000 CH3CH2CO(OH) | A AA2000 CO(OH)CO(OH) | AA AA6000 CO(OH)CH2CH2CH2CH2CO(OH) | AA ACETO CH3COCH3 | K ACROL CHOCdH=CdH2 | UD AD2000 CO(OH)CHO | AD AK3000 CH3COCO(OH) | AK AU3000 CO(OH)CdH=CdH2 | AU BIACE CH3COCOCH3 | KK C02000 CH3CH3 | C C03000 CH3CH2CH3 | C C04000 CH3CH2CH2CH3 | C C04001 CH3CH(CH3)CH3 | C C05000 CH3CH2CH2CH2CH3 | C C05001 CH3C(CH3)(CH3)CH3 | C C05002 CH3CH(CH3)CH2CH3 | C C06000 CH3CH2CH2CH2CH2CH3 | C C06001 CH3CH(CH3)CH2CH2CH3 | C C06002 CH3CH2CH(CH3)CH2CH3 | C C06003 CH3CH(CH3)CH(CH3)CH3 | C C06004 CH3C(CH3)(CH3)CH2CH3 | C C07000 CH3CH2CH2CH2CH2CH2CH3 | C C07001 CH3CH2CH(CH3)CH2CH2CH3 | C C07002 CH3CH(CH3)CH2CH(CH3)CH3 | C C07003 CH3CH(CH3)CH2CH2CH2CH3 | C C08000 CH3CH2CH2CH2CH2CH2CH2CH3 | C C08001 CH3C(CH3)(CH3)CH2CH(CH3)CH3 | C C08002 CH3CH(CH3)C(CH3)(CH3)CH2CH3 | C C08003 CH3CH2CH2CH(CH3)CH2CH2CH3 | C C08004 CH3CH2CH(CH3)CH2CH2CH2CH3 | C C09000 CH3CH2CH2CH2CH2CH2CH2CH2CH3 | C C09001 CH3CH(CH3)CH2CH(CH3)CH2CH2CH3 | C C09002 CH3C(CH3)(CH3)CH2CH2CH(CH3)CH3 | C CROTO CH3CdH=CdHCHO | UD D02000 CH3CHO | D D03000 CH3CH2CHO | D D04000 CH3CH2CH2CHO | D D04001 CH3CH(CH3)CHO | D D05000 CH3CH2CH2CH2CHO | D D05001 CH3CH(CH3)CH2CHO | D D05002 CH3C(CH3)(CH3)CHO | D D05003 CH3COCH2CH2CHO | DK D06000 CH3CH2CH2CH2CH2CHO | D D07000 CH3CH2CH2CH2CH2CH2CHO | D D07001 CH3CH(CH3)CH2CH2CH2CHO | D D08000 CH3CH2CH2CH2CH2CH2CH2CHO | D DO2000 CH2(OH)CHO | DO E02000 CH3-O-CH3 | E E04000 CH3CH2-O-CH2CH3 | E EK3000 CH3-O-COCH3 | KE EK4000 CH3CH2-O-COCH3 | KE EK5000 CH3CH2CH2-O-COCH3 | KE EK5001 CH3CH(CH3)-O-COCH3 | KE EK5001 CH3CH(CH3)-O-COCH3 | KE EK6000 CH3CH2CH2CH2-O-COCH3 | KE EO4000 CH2(OH)CH2-O-CH2CH2(OH) | OOE EO6000 CH3CH2CH2CH2-O-CH2CH2(OH) | OE ETGLY CH2(OH)CH2(OH) | OO EU5000 CH3CH2-O-COCdH=CdH2 | UKE G02000 CH3CO(OOH) | G G03000 CH3CH2CO(OOH) | G GD2000 CO(OOH)CHO | GD GLYOX CHOCHO | DD H03000 CH3CH2CH2(OOH) | H ISO CdH2=CdHCd(CH3)=CdH2 | UU K04000 CH3CH2COCH3 | K K05000 CH3CH2CH2COCH3 | K K05001 CH3CH(CH3)COCH3 | K K05002 CH3CH2COCH2CH3 | K K05003 CH2(OH)CH2CH2COCH3 | KO K06000 CH3CH2CH2CH2COCH3 | K K06001 CH3CH(CH3)CH2COCH3 | K K07000 CH3CH2CH2CH2CH2COCH3 | K K07001 CH3CH(CH3)COCH2CH2CH3 | K K07002 CH3CH(CH3)COCH(CH3)CH3 | K K07003 CH3CH(CH3)CH2CH2COCH3 | K K09000 CH3C(CH3)(CH3)C(CH3)(CH3)COCH3 | K K09001 CH3CH2CH2CH2CH2CH2CH2COCH3 | K KO3000 CH2(OH)COCH3 | KO MEACR CH3Cd(CHO)=CdH2 | UD MGLYO CH3COCHO | DK MVKET CH3COCdH=CdH2 | UK N02000 CH3CH2(ONO2) | N N03000 CH3CH2CH2(ONO2) | N N03001 CH3CH(ONO2)CH3 | N N03002 CH3CH(ONO2)CHO | ND N04000 CH3CH2CH2CH2(ONO2) | N N04001 CH3CH2CH(ONO2)CH3 | N N04002 CH3C(ONO2)(CH3)CH3 | N N04003 CH3CH(CH3)CH2(ONO2) | N N05000 CH3CH2CH2CH2CH2(ONO2) | N N05001 CH3CH2CH2CH(ONO2)CH3 | N N05002 CH3CH2CH(ONO2)CH2CH3 | N N05003 CH3CH2CH(CH3)CH2(ONO2) | N N05004 CH3CH(ONO2)CH2CH2CHO | ND N05005 CH3COCH2CH(ONO2)CH3 | NK N05006 CH3CH2COCH(ONO2)CH3 | NK N05007 CH3COCH2CH(ONO2)CH2(OH) | NKO N06002 CH3CH2CH2CH(ONO2)CH2CH3 | N N07003 CH3CH2CH2CH2CH(ONO2)CH2CH3 | N N08001 CH3C(CH3)(CH3)CH(ONO2)CH(CH3)CH3 | N N09002 CH3CH(CH3)CH2C(ONO2)(CH3)CH2CH2CH3 | N NN3000 CH3CH(ONO2)CH2(ONO2) | NN NN4000 CH3CH2CH(ONO2)CH2(ONO2) | NN NN4001 CH2(ONO2)CH(ONO2)CdH=CdH2 | NNU NN4002 CH2(ONO2)CdH=CdHCH2(ONO2) | NNU NN4008 CH3CH(ONO2)CH(ONO2)CH3 | NN NO2000 CH2(OH)CH2(ONO2) | ON O02000 CH3CH2(OH) | O O04000 CH3CH2CH(OH)CH3 | O O04001 CH3CH(CH3)CH2(OH) | O O04002 CH3CH2CH2CH2(OH) | O P02000 CH3CO(OONO2) | P PD2000 CO(OONO2)CHO | PD PRGLY CH3CH(OH)CH2(OH) | OO U02000 CdH2=CdH2 | U U03000 CH3CdH=CdH2 | U U04000 CH3CH2CdH=CdH2 | U U04001 CH3Cd(CH3)=CdH2 | U U04002 CH3CdH=CdHCH3 | U U05000 CH3CH2CH2CdH=CdH2 | U U05001 CH3CH(CH3)CdH=CdH2 | U U05002 CH3CH2CdH=CdHCH3 | U U05003 CH3Cd(CH3)=CdHCH3 | U U06000 CH3CH2CH2CH2CdH=CdH2 | U U06001 CH3CH2CdH=Cd(CH3)CH3 | U U06002 CH3CH2CdH=CdHCH2CH3 | U U06003 CH3CH2CH2CdH=CdHCH3 | U U06004 CH3CH2CH2Cd(CH3)=CdH2 | U U06005 CH3CH(CH3)Cd(CH3)=CdH2 | U U07000 CH3CH2CH2CH2CH2CdH=CdH2 | U U08001 CH3C(CH3)(CH3)CH2Cd(CH3)=CdH2 | U U08002 CH3CH2CH2CH2CH2Cd(CH3)=CdH2 | U U08003 CH3CH2CH2CH(CH3)Cd(CH3)=CdH2 | U U08004 CH3CdH=CdHCH2CH2CH2CH2CH3 | U U08005 CH3CH(CH3)CdH=CdHCH(CH3)CH3 | U U09000 CH3CH2CH2CH2CH2Cd(CH2CH3)=CdH2 | U U09001 CH3CdH=CdHCH2CH2CH2CH2CH2CH3 | U UU3000 CdH2=Cd=CdH2 | UU UU4000 CdH2=CdHCdH=CdH2 | UU UU6000 CHOCdH=CdHCdH=CdHCHO | UUDD UU7000 CH3Cd(CHO)=CdHCdH=CdHCHO | UUDD END ************************************************************ *CH3CH2CdH=CdH2 *CH3Cd(CH3)=CdH2 *CHOCd(CH3)=CdH2 *CHOCdH=CdH2 *CHOCdH=CdHCH3