diff --git a/Exemple/LLNL.trans b/Exemple/LLNL.trans new file mode 100644 index 0000000000000000000000000000000000000000..da5ec67944c2924020b664ebc6043e0ca65e93ed --- /dev/null +++ b/Exemple/LLNL.trans @@ -0,0 +1,1877 @@ +! +!LLNL-MI-536371 +! +AR 0 136.500 3.330 0.000 0.000 0.000 +RR 0 136.500 3.330 0.000 0.000 0.000 +AS 0 1045.500 4.580 0.000 0.000 0.000 ! MEC +ASH 1 199.300 4.215 0.000 0.000 1.000 ! MEC +ASH2 2 229.600 4.180 0.000 0.000 1.000 ! MEC +C 0 71.400 3.298 0.000 0.000 0.000 ! * +C2 1 97.530 3.621 0.000 1.760 4.000 +C2O 1 232.400 3.828 0.000 0.000 1.000 ! * +CN2 1 232.400 3.828 0.000 0.000 1.000 ! OIS +C2H 1 265.300 3.721 0.000 0.000 2.500 ! NMM +C2H2 1 265.300 3.721 0.000 0.000 2.500 ! NMM +C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +C2H3 2 265.300 3.721 0.000 0.000 1.000 ! NMM +C2H4 2 238.400 3.496 0.000 0.000 1.500 ! NMM +C2H5 2 247.500 4.350 0.000 0.000 1.500 ! NMM +C2H5OH 2 470.600 4.410 0.000 0.000 1.500 ! NMM +CH3OCH3 2 395.0 4.037 1.3 0.0 1.0 ! sve,rpd +CH3OCH2 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 +CH3OCH2O2 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +CH3OCH2O2H 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +CH3OCH2O 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +O2CH2OCH2O2H 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +HO2CH2OCHO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +OCH2OCHO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +HOCH2OCO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +CH3OCHO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +CH3OCO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +CH2OCHO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +HOCH2O 2 470.600 4.410 0.000 0.000 1.500 ! WJP +HOCH2O2 2 481.800 3.626 1.7 0.000 1.000 ! ch3oh +HOCH2O2H 2 481.800 3.626 1.7 0.000 1.000 ! ch3oh +OCH2O2H 2 481.800 3.626 1.7 0.000 1.000 ! ch3oh +CH2O2H 2 481.800 3.626 0.000 0.000 1.000 ! CH3OOH +C2H4O2H 2 470.600 4.410 0.000 0.000 1.500 ! WJP +O2C2H4O2H 2 470.600 4.410 0.000 0.000 1.500 ! WJP +C2H5O2 2 470.600 4.410 0.000 0.000 1.500 ! WJP +C2H5O2H 2 470.600 4.410 0.000 0.000 1.500 ! WJP +O2C2H4OH 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C2H4O1,2 2 387.3 4.349 0.000 0.000 1.500 ! WJP +C2H5O 2 470.600 4.410 0.000 0.000 1.500 ! NMM +PC2H4OH 2 470.600 4.410 0.000 0.000 1.500 ! NMM +SC2H4OH 2 470.600 4.410 0.000 0.000 1.500 ! NMM +O2C2H4OH 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C2H4O1,2 2 387.3 4.349 0.000 0.000 1.500 ! WJP +C2H6 2 247.500 4.350 0.000 0.000 1.500 ! NMM +C2N 1 232.400 3.828 0.000 0.000 1.000 ! OIS +C2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS +C3H2 2 209.000 4.100 0.000 0.000 1.000 ! * +C3H2(S) 2 209.000 4.100 0.000 0.000 1.000 ! * +C3H3 1 324.800 4.290 0.000 0.000 1.000 ! NMM +C4H3 1 357.000 4.720 0.000 0.000 1.000 ! NMM +C3H4O 2 443.200 4.120 0.000 0.000 1.000 ! NMM +CHCHCHO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +HCCCHO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +HCCCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +H2CCHCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +CH3CCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +CH3CHCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +CH2CHCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +C2H3CO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +!C2H5CHO 2 424.600 4.820 0.000 0.000 1.000 ! NMM +CH2CH2CHO 2 424.600 4.820 0.000 0.000 1.000 ! NMM +C2H5CO 2 424.600 4.820 0.000 0.000 1.000 ! NMM +CH3COCH3 2 435.500 4.860 0.000 0.000 1.000 ! NMM +CH3COCH2 2 435.500 4.860 0.000 0.000 1.000 ! NMM +AC3H4 1 324.800 4.290 0.000 0.000 1.000 ! NMM +C3H4-A 1 324.800 4.290 0.000 0.000 1.000 ! NMM +PC3H4 1 324.800 4.290 0.000 0.000 1.000 ! NMM +C3H4-P 1 324.800 4.290 0.000 0.000 1.000 ! NMM +C3H4C 2 324.800 4.290 0.000 0.000 1.000 ! NMM +C3H6 2 307.800 4.140 0.000 0.000 1.000 ! NMM +C3H6OH 2 487.900 4.820 0.000 0.000 1.000 ! NMM +HOC3H6O2 2 487.900 4.820 0.000 0.000 1.000 ! NMM +!C3H6O 2 411.000 4.820 0.000 0.000 1.000 ! NMM +C3H5O 2 411.000 4.820 0.000 0.000 1.000 ! NMM +C3H51-2,3OOH 2 481.5 4.997 1.7 0.0 1.0 ! WJP, ANALOGY WITH 1-PROPANOL +C3H52-1,3OOH 2 481.5 4.997 1.7 0.0 1.0 ! WJP, ANALOGY WITH 1-PROPANOL +C3H51-2V3OOH 2 481.5 4.997 1.7 0.0 1.0 ! WJP, ANALOGY WITH 1-PROPANOL +C3H52-1V3OOH 2 481.5 4.997 1.7 0.0 1.0 ! WJP, ANALOGY WITH 1-PROPANOL +AC3H5OOH 2 481.5 4.997 1.7 0.0 1.0 ! WJP NC3H7OH +C3H7 2 303.400 4.810 0.000 0.000 1.000 ! NMM +CH3OCH3 2 395.0 4.037 1.3 0.0 1.0 ! SVE,RPD +CH3OCH2 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +CH3OCH2O2 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +CH2OCH2O2H 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +CH3OCH2O2H 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +CH3OCH2OH 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +CH3OCH2O 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +CH3OCHO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +CH3OCO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +CH2OCHO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3 +C4H6 2 357.000 4.720 0.000 0.000 1.000 ! NMM +IC3H7 2 303.400 4.810 0.000 0.000 1.000 ! NMM +NC3H7 2 303.400 4.810 0.000 0.000 1.000 ! NMM +!IC3H7O 2 468.300 4.760 0.000 0.000 1.000 ! NMM +!NC3H7O 2 487.900 4.820 0.000 0.000 1.000 ! NMM +C3H8 2 303.400 4.810 0.000 0.000 1.000 ! NMM +C4H 1 357.000 4.720 0.000 0.000 1.000 ! NMM +C4H2 1 357.000 4.720 0.000 0.000 1.000 ! NMM +C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +CH3CHCCH 2 355.000 4.650 0.000 0.000 1.000 ! NMM +IC4H7 2 355.000 4.650 0.000 0.000 1.000 ! NMM +C4H7 2 355.000 4.650 0.000 0.000 1.000 ! NMM +C4H71-1 2 355.000 4.650 0.000 0.000 1.000 ! NMM +C4H71-2 2 355.000 4.650 0.000 0.000 1.000 ! NMM +C4H71-3 2 355.000 4.650 0.000 0.000 1.000 ! NMM +C4H72-2 2 355.000 4.650 0.000 0.000 1.000 ! NMM +C4H71-4 2 355.000 4.650 0.000 0.000 1.000 ! C4H8 WJP +C4H8 2 355.000 4.650 0.000 0.000 1.000 ! NMM +C4H8-1 2 355.000 4.650 0.000 0.000 1.000 ! NMM +C4H8-2 2 355.000 4.650 0.000 0.000 1.000 ! NMM +!IC4H8 2 355.000 4.650 0.000 0.000 1.000 ! NMM +PC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM +C4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM +SC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM +TC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM +IC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM +PC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +TC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +SC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +IC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +PC4H9O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +SC4H9O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +PC4H9O2H 2 496.000 5.200 0.000 0.000 1.000 ! WJP +SC4H9O2H 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OH-1 2 496.000 5.200 0.000 0.000 1.000 ! NMM +SC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +IC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +C4H8OH-2 2 496.000 5.200 0.000 0.000 1.000 ! NMM +IC4H8OH 2 496.000 5.200 0.000 0.000 1.000 ! NMM +O2C4H8OH-1 2 496.000 5.200 0.000 0.000 1.000 ! * +O2C4H8OH-2 2 496.000 5.200 0.000 0.000 1.000 ! * +IO2C4H8OH 2 496.000 5.200 0.000 0.000 1.000 ! * +C4H8O1-2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8O1-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8O1-4 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8O2-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP +!IC4H7OH 2 496.000 5.200 0.000 0.000 1.000 ! NMM +O2C4H8OH-1 2 496.000 5.200 0.000 0.000 1.000 ! WJP +O2C4H8OH-2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-1 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-4 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-1 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-4 2 496.000 5.200 0.000 0.000 1.000 ! WJP +TIC4H7Q2-I 2 600.078 6.009 0.000 0.000 0.000 ! TC4H8OOH-IO2 MM +IIC4H7Q2-T 2 600.078 6.009 0.000 0.000 0.000 ! TC4H8OOH-IO2 MM +IIC4H7Q2-I 2 600.078 6.009 0.000 0.000 0.000 ! TC4H8OOH-IO2 MM +C4H8OOH1-2O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-3O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-4O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-1O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-3O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-4O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +IO2C4H8OH 2 496.000 5.200 0.000 0.000 1.000 ! * +C4H7O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +IC4H7O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +!C4H10 2 352.000 5.240 0.000 0.000 1.000 ! NMM +!IC4H10 2 352.000 5.240 0.000 0.000 1.000 ! NMM +C5H2 1 408.000 5.200 0.000 0.000 1.000 ! NMM +C5H3 1 408.000 5.200 0.000 0.000 1.000 ! NMM +C5H5 1 408.000 5.200 0.000 0.000 1.000 ! NMM +C5H6 1 408.000 5.200 0.000 0.000 1.000 ! NMM +C5H7 2 408.000 5.200 0.000 0.000 1.000 ! NMM +CYC5H7 2 408.000 5.200 0.000 0.000 1.000 ! +C5H8 2 408.000 5.200 0.000 0.000 1.000 ! NMM +C5H81-3 2 408.000 5.200 0.000 0.000 1.000 ! NMM +C6H2 1 408.000 5.200 0.000 0.000 1.000 ! NMM +C6H4 2 412.300 5.349 0.000 0.000 1.000 ! JAM +C6H5 2 412.300 5.349 0.000 0.000 1.000 ! JAM +C6H5(L) 2 412.300 5.349 0.000 0.000 1.000 ! JAM +C6H5OH 2 450.000 5.500 0.000 0.000 1.000 ! NMM +C6H5O 2 450.000 5.500 0.000 0.000 1.000 ! JAM +OKETPHNL 2 450.000 5.500 0.000 0.000 1.000 ! +C6H4O2 2 450.000 5.500 0.000 0.000 1.000 +C5H4O 2 450.000 5.500 0.000 0.000 1.000 ! NMM +C5H4OH 2 450.000 5.500 0.000 0.000 1.000 ! NMM +C5H5O 2 450.000 5.500 0.000 0.000 1.000 ! NMM +C5H5OH 2 450.000 5.500 0.000 0.000 1.000 ! NMM +C6H5C2H 2 468.500 5.230 0.000 0.000 1.000 ! NMM +LC6H5 2 426.300 5.510 0.000 0.000 1.000 +LC3H3C3H2 2 426.300 5.510 0.000 0.000 1.000 +LC3H4C3H2 2 426.300 5.510 0.000 0.000 1.000 +LC3H3C3H3 2 426.300 5.510 0.000 0.000 1.000 +C6H6 2 468.500 5.230 0.000 10.30 1.000 ! NMM +C6H7 2 468.500 5.230 0.000 0.000 1.000 ! NMM +CYC6H7 2 468.500 5.230 0.000 0.000 1.000 ! NMM +CYC6H8 2 468.500 5.230 0.000 0.000 1.000 ! NMM +C6H5CH2 2 495.300 5.680 0.000 0.000 1.000 ! NMM +C6H5CH3 2 495.300 5.680 0.430 12.30 1.000 ! NMM +C6H4CH3 2 495.300 5.680 0.000 0.000 1.000 ! NMM +CH3C6H4 2 495.300 5.680 0.000 0.000 1.000 ! NMM +C6H5CO 2 622.400 5.530 0.000 0.000 1.000 ! NMM +C6H5CHO 2 622.400 5.530 0.000 0.000 1.000 ! NMM +C6H5CH2OH 2 622.400 5.530 0.000 0.000 1.000 ! NMM +OC6H4CH3 2 621.100 5.640 0.000 0.000 1.000 ! NMM +HOC6H4CH3 2 621.100 5.640 0.000 0.000 1.000 ! NMM +XYLYLENE 2 523.600 6.182 0.000 0.000 1.000 +XYLYLRAD 2 523.600 6.182 0.000 0.000 1.000 +C6H5C2H5 2 523.600 5.960 0.000 0.000 1.000 ! NMM +ACH3C2H3 2 523.600 5.960 0.000 0.000 1.000 +ACH3C2H5 2 523.600 5.960 0.000 0.000 1.000 +ACH2RC2H3 2 523.600 5.960 0.000 0.000 1.000 +ACH3CH3 2 523.600 5.960 0.000 0.000 1.000 ! +ACH3RCH2 2 523.600 5.960 0.000 0.000 1.000 +C6H9 2 426.300 5.510 0.000 0.000 1.000 ! NMM +C6H10 2 426.300 5.510 0.000 0.000 1.000 ! NMM +C8H14 2 494.000 6.170 0.000 0.000 1.000 ! NMM +C8H16-C 2 538.1 6.112 0.0 0.0 1.0 ! TCPC +C8H16-1-5 2 511.5 6.297 0.0 0.0 1.0 ! TCPC +IC8H14 2 494.000 6.170 0.000 0.000 1.000 ! NMM +C6H5C2H3 2 546.200 6.000 0.130 15.00 1.000 ! NMM +C6H5CHCH 2 546.200 6.000 0.000 0.000 1.000 ! NMM +C6H5CCH2 2 546.200 6.000 0.000 0.000 1.000 +C6H5C2H 2 534.300 5.710 0.770 0.000 1.000 ! NMM +C6H5C2 2 534.300 5.710 0.000 0.000 1.000 ! NMM +C6H4C2H3 2 546.200 6.000 0.000 0.000 1.000 ! NMM +C6H4C2H 2 534.300 5.710 0.000 0.000 1.000 ! NMM +AAC2H5 2 695.000 6.530 0.000 0.000 1.000 +AAC2H3 2 689.800 6.500 0.000 0.000 1.000 +AARCCH2 2 689.800 6.500 0.000 0.000 1.000 +AACCH 2 689.800 6.500 0.000 0.000 1.000 +ARACCH 2 689.800 6.500 0.000 0.000 1.000 +ARAC2H3 2 687.200 6.490 0.000 0.000 1.000 +C6H5CCO 2 588.200 5.940 0.000 0.000 1.0001 +C10H7 2 630.400 6.180 0.000 0.000 1.000 ! NMM +C10H7O 2 630.400 6.180 0.000 0.000 1.000 ! NMM +AC2H3C2H5 2 630.400 6.180 0.000 0.000 1.000 +AC2H3C2H3 2 630.400 6.180 0.000 0.000 1.000 +C10H8 2 630.400 6.180 0.000 16.50 1.000 ! NMM +C10H9 2 630.400 6.180 0.000 0.000 1.000 ! NMM +C10H10 2 630.400 6.180 0.000 0.000 1.000 ! NMM +C10H7CH2 2 660.00 6.350 0.000 0.000 1.000 ! NMM +AACH3CH2 2 660.0 6.350 0.000 0.000 1.000 +C10H7OH 2 663.45 6.362 0.000 0.000 1.000 +C10H7CH3 2 660.0 6.350 0.000 0.000 1.000 ! NMM +FLRNTHN 2 812.3 7.170 0.000 0.000 1.000 ! NMM +ACEPHEN 2 812.3 7.170 0.000 0.000 1.000 +ANTHRACN 2 772.0 6.960 0.000 25.40 1.000 +CH3INDENE 2 625.0 6.150 0.000 0.000 1.000 +CH3INDENYL 2 625.0 6.150 0.000 0.000 1.000 +AAACH3 2 783.9 6.995 0.000 0.000 1.000 +P1HENANOL 2 783.9 6.995 0.000 0.000 1.000 +P5HENANOL 2 783.9 6.995 0.000 0.000 1.000 +P1HANOXY 2 783.9 6.995 0.000 0.000 1.000 +P5HANOXY 2 783.9 6.995 0.000 0.000 1.000 +AAARCH2 2 783.9 6.995 0.000 0.000 1.000 +AAAC2H5 2 816.6 7.160 0.000 0.000 1.000 +AAAC2H3 2 812.0 7.137 0.000 0.000 1.000 +PHNTHRN 2 772.0 6.960 0.000 38.80 1.000 +PENTANAPH 2 772.0 6.960 0.000 0.000 1.000 +PENAPRAD 2 772.0 6.960 0.000 0.000 1.000 +P1HNTHRNYL 2 772.0 6.960 0.000 38.80 1.000 ! NMM +P5HNTHRNYL 2 772.0 6.960 0.000 38.80 1.000 +PYRENE 2 834.9 7.240 0.000 0.000 1.000 ! NMM +CY5PYREN 2 862.0 7.382 0.000 0.000 1.000 +H4PENTDEF 2 834.9 7.240 0.000 0.000 1.000 +H4PDFRAD 2 834.9 7.240 0.000 0.000 1.000 +PYRENYL 2 834.9 7.240 0.000 0.000 1.000 ! NMM +DHPYRENE 2 834.9 7.240 0.000 0.000 1.000 +BENZOAP 2 832.5 7.550 1.400 0.000 1.000 ! NMM +SMILEY 2 832.5 7.550 0.000 0.000 1.000 +BENZOGHI 2 832.5 7.550 0.000 0.000 1.000 +CPENTACD 2 832.5 7.550 0.000 0.000 1.000 +ACEC10H8 2 695.4 6.760 0.000 0.000 1.000 ! NMM +ACEC10H7 2 695.4 6.760 0.000 0.000 1.000 +INDENE 2 588.6 5.960 0.650 0.000 1.000 ! NMM +INDENYL 2 588.6 5.960 0.000 0.000 1.000 ! NMM +CH3NDENE 2 588.6 5.960 0.000 0.000 1.000 ! NMM +CH3NDNYL 2 588.6 5.960 0.000 0.000 1.000 ! NMM +CH3FLRNE 2 712.6 6.890 0.000 0.000 1.000 +CH3FLRNL 2 712.6 6.890 0.000 0.000 1.000 +FLRENE 2 712.6 6.890 0.000 0.000 1.000 +FLRNYLP 2 712.6 6.890 0.000 0.000 1.000 +FLRNYLA 2 712.6 6.890 0.000 0.000 1.000 +CH2FLRNE 2 712.6 6.890 0.000 0.000 1.000 +C6H5C5H5 2 783.800 6.640 0.000 0.000 1.000 +C6H5C5H4 2 783.800 6.640 0.000 0.000 1.000 +BIBENZYL 2 783.800 6.640 0.000 0.000 1.000 ! NMM +STILBENE 2 772.0 6.960 0.000 0.000 1.000 ! NMM +STILBNRD 2 772.0 6.960 0.000 0.000 1.000 ! NMM +ANTHRACN 2 772.0 6.960 0.000 0.000 1.000 ! NMM +DHANTHRN 2 772.0 6.960 0.000 0.000 1.000 +OBZYLTOL 2 772.0 6.960 0.000 0.000 1.000 +OBZYLTLR 2 772.0 6.960 0.000 0.000 1.000 +DMDP 2 712.6 6.890 0.000 0.000 1.000 +DMDPRD 2 712.6 6.890 0.000 0.000 1.000 +CH 1 80.000 2.750 0.000 0.000 0.000 +CH2 1 144.000 3.800 0.000 0.000 0.000 +SCH2 1 144.000 3.800 0.000 0.000 0.000 +CH2(S) 1 144.000 3.800 0.000 0.000 0.000 +CH2CHCCH 2 373.700 4.790 0.000 0.000 1.000 ! NMM +CH2CHCCH2 2 373.700 4.790 0.000 0.000 1.000 ! NMM +CH3CCCH2 2 357.100 4.720 0.000 0.000 1.000 +CH3CHCCH2 2 357.100 4.720 0.000 0.000 1.000 +CH2CH2CCH 2 373.700 4.790 0.000 0.000 1.000 ! NMM +CH2CHCH2 2 316.000 4.220 0.000 0.000 1.000 ! NMM +AC3H5 2 316.000 4.220 0.000 0.000 1.000 +C3H5-A 2 316.000 4.220 0.000 0.000 1.000 +CH2CHCHCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CHCHCHCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CH2CHCHCH2 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CH2CO 2 436.000 3.970 0.000 0.000 2.000 +C2H3O1,2 2 436.000 3.970 0.000 0.000 2.000 ! WJP SAME AS CH2CO +C2H3O1-2 2 436.000 3.970 0.000 0.000 2.000 ! WJP SAME AS CH2CO +C2H3OOH 2 428.8 4.958 2.9 0.0 1.0 ! WJP: C2H3CHO +C2H4O1-2 2 436.000 3.970 0.000 0.000 2.000 ! WJP SAME AS CH2CO +CH2O 2 498.000 3.590 0.000 0.000 2.000 +OCHO 2 498.000 3.590 0.000 0.000 2.000 ! WJP +HCOH 2 498.000 3.590 0.000 0.000 1.000 +H2CO 2 498.000 3.590 0.000 0.000 2.000 +CH2OH 2 417.000 3.690 1.700 0.000 2.000 +CH2HCO 2 436.000 3.970 0.000 0.000 2.000 +CH2CHO 2 436.000 3.970 0.000 0.000 2.000 +CHOCHO 1 440.200 4.010 0.000 0.000 2.000 ! NMM +CHOCO 1 440.200 4.010 0.000 0.000 2.000 ! NMM +HCO2H 2 481.800 3.626 1.7 0.000 1.000 ! CH3OH +CH3 1 144.000 3.800 0.000 0.000 0.000 +CH3CC 2 252.000 4.760 0.000 0.000 1.000 ! JAM +CH3CHCCH 2 373.700 4.790 0.000 0.000 1.000 ! NMM +CH3CCCH2 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CH3CCCH3 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CH3CCH2 2 316.000 4.220 0.000 0.000 1.000 ! NMM +TC3H5 2 316.000 4.220 0.000 0.000 1.000 +C3H5-T 2 316.000 4.220 0.000 0.000 1.000 +CH3CHCH 2 316.000 4.220 0.000 0.000 1.000 ! NMM +SC3H5 2 316.000 4.220 0.000 0.000 1.000 +C3H5-S 2 316.000 4.220 0.000 0.000 1.000 +CH3CH2CCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CH3HCO 2 436.000 3.970 0.000 0.000 2.000 +CH3CHO 2 436.000 3.970 0.000 0.000 2.000 +HOCHO 2 436.000 3.970 0.000 0.000 2.000 ! WJP +CH3CO 2 436.000 3.970 0.000 0.000 2.000 +CH3CO2 2 436.000 3.970 0.000 0.000 2.000 ! WJP +CH3CO3 2 436.000 3.970 0.000 0.000 2.000 ! WJP +CH3CO3H 2 436.000 3.970 0.000 0.000 2.000 ! WJP +HO2CHO 2 436.000 3.970 0.000 0.000 2.000 ! WJP +O2CHO 2 436.000 3.970 0.000 0.000 2.000 ! WJP +CH3O 2 417.000 3.690 1.700 0.000 2.000 +CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE +CH3O2 2 481.800 3.626 0.000 0.000 1.000 ! WJP +CH3O2H 2 481.800 3.626 0.000 0.000 1.000 ! WJP +CH4 2 141.400 3.746 0.000 2.600 13.000 +CH4O 2 417.000 3.690 1.700 0.000 2.000 +CN 1 75.000 3.856 0.000 0.000 1.000 ! OIS +CNC 1 232.400 3.828 0.000 0.000 1.000 ! OIS +CNN 1 232.400 3.828 0.000 0.000 1.000 ! OIS +CO 1 98.100 3.650 0.000 1.950 1.800 +CO2 1 244.000 3.763 0.000 2.650 2.100 +F 0 80.000 2.750 0.000 0.000 0.000 +F2 1 125.700 3.301 0.000 1.600 3.800 +H 0 145.000 2.050 0.000 0.000 0.000 +GAH 1 335.500 4.240 0.000 0.000 1.000 ! MEC +H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2 1 38.000 2.920 0.000 0.790 280.000 +H2CCC 2 265.300 3.721 0.000 0.000 1.000 ! * +H2CCC(S) 2 265.300 3.721 0.000 0.000 1.000 ! * +H2CCCH 2 252.000 4.760 0.000 0.000 1.000 ! JAM +H2CCCCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM +H2CCCCH2 2 357.100 4.720 0.000 0.000 1.000 ! NMM +H2CCCCCH 1 408.000 5.200 0.000 0.000 1.000 ! NMM +H2CN 1 569.000 3.630 0.000 0.000 1.000 ! OS/JM +H2NO 2 116.700 3.492 0.000 0.000 1.000 ! JAM +H2O 2 572.400 2.605 1.844 0.000 4.000 +H2O2 2 107.400 3.458 0.000 0.000 3.800 +H2S 2 301.000 3.600 0.000 0.000 1.000 ! OIS +HC2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS +HCCHCCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM +HCCO 2 150.000 2.500 0.000 0.000 1.000 ! * +HCCOH 2 436.000 3.970 0.000 0.000 2.000 +HCCCHCCH 1 408.000 5.200 0.000 0.000 1.000 ! NMM +HCN 1 569.000 3.630 0.000 0.000 1.000 ! OIS +HCO 2 498.000 3.590 0.000 0.000 0.000 +HCO+ 1 498.000 3.590 0.000 0.000 0.000 +HE 0 10.200 2.576 0.000 0.000 0.000 ! * +HF 1 330.000 3.148 1.920 2.460 1.000 ! SV/MEC +HF0 1 352.000 2.490 1.730 0.000 5.000 +HF1 1 352.000 2.490 1.730 0.000 5.000 +HF2 1 352.000 2.490 1.730 0.000 5.000 +HF3 1 352.000 2.490 1.730 0.000 5.000 +HF4 1 352.000 2.490 1.730 0.000 5.000 +HF5 1 352.000 2.490 1.730 0.000 5.000 +HF6 1 352.000 2.490 1.730 0.000 5.000 +HF7 1 352.000 2.490 1.730 0.000 5.000 +HF8 1 352.000 2.490 1.730 0.000 5.000 +HCNO 2 232.400 3.828 0.000 0.000 1.000 ! JAM +HOCN 2 232.400 3.828 0.000 0.000 1.000 ! JAM +HNCO 2 232.400 3.828 0.000 0.000 1.000 ! OIS +HNNO 2 232.400 3.828 0.000 0.000 1.000 ! * +HNO 2 116.700 3.492 0.000 0.000 1.000 ! * +HNOH 2 116.700 3.492 0.000 0.000 1.000 ! JAM +HO2 2 107.400 3.458 0.000 0.000 1.000 ! * +HSO2 2 252.000 4.290 0.000 0.000 1.000 ! OIS +N 0 71.400 3.298 0.000 0.000 0.000 ! * +N2 1 97.530 3.621 0.000 1.760 4.000 +N2H2 2 71.400 3.798 0.000 0.000 1.000 ! * +N2H3 2 200.000 3.900 0.000 0.000 1.000 ! * +N2H4 2 205.000 4.230 0.000 4.260 1.500 +N2O 1 232.400 3.828 0.000 0.000 1.000 ! * +NCN 1 232.400 3.828 0.000 0.000 1.000 ! OIS +NCO 1 232.400 3.828 0.000 0.000 1.000 ! OIS +NH 1 80.000 2.650 0.000 0.000 4.000 +NH2 2 80.000 2.650 0.000 2.260 4.000 +NH3 2 481.000 2.920 1.470 0.000 10.000 +NNH 2 71.400 3.798 0.000 0.000 1.000 ! * +NO 1 97.530 3.621 0.000 1.760 4.000 +NCNO 2 232.400 3.828 0.000 0.000 1.000 ! OIS +NO2 2 200.000 3.500 0.000 0.000 1.000 ! * +O 0 80.000 2.750 0.000 0.000 0.000 +O2 1 107.400 3.458 0.000 1.600 3.800 +O3 2 180.000 4.100 0.000 0.000 2.000 +OH 1 80.000 2.750 0.000 0.000 0.000 +S 0 847.000 3.839 0.000 0.000 0.000 ! OIS +S2 1 847.000 3.900 0.000 0.000 1.000 ! OIS +SH 1 847.000 3.900 0.000 0.000 1.000 ! OIS +SO 1 301.000 3.993 0.000 0.000 1.000 ! OIS +SO2 2 252.000 4.290 0.000 0.000 1.000 ! OIS +SO3 2 378.400 4.175 0.000 0.000 1.000 ! OIS +SIH4 2 207.6 4.084 0.000 0.000 1.000 ! MEC +SIH3 2 170.3 3.943 0.000 0.000 1.000 ! MEC +SIH2 2 133.1 3.803 0.000 0.000 1.000 ! MEC +SIH 1 95.8 3.662 0.000 0.000 1.000 ! MEC +SI 0 3036. 2.910 0.000 0.000 0.000 ! MEC +SI2H6 2 301.3 4.828 0.000 0.000 1.000 ! MEC +SI2H5 2 306.9 4.717 0.000 0.000 1.000 ! MEC +SI2H4 2 312.6 4.601 0.000 0.000 1.000 ! MEC +SI2H3 2 318.2 4.494 0.000 0.000 1.000 ! MEC +SI2H2 2 323.8 4.383 0.000 0.000 1.000 ! MEC +SI2 1 3036. 3.280 0.000 0.000 1.000 ! MEC +SI3 2 3036. 3.550 0.000 0.000 1.000 ! MEC +SIF3 2 309.6 4.359 0.000 0.000 1.000 ! MEC +SIF3NH2 2 231.0 4.975 0.000 0.000 1.000 ! MEC +SIF4 2 171.9 4.880 0.000 0.000 1.000 ! SVE +SIHF3 2 180.8 4.681 0.000 0.000 1.000 ! MEC +H2SISIH2 2 312.6 4.601 0.000 0.000 1.000 ! MEC +H3SISIH 2 312.6 4.601 0.000 0.000 1.000 ! MEC +SI3H8 2 331.2 5.562 0.000 0.000 1.000 ! MEC +ASH3 2 259.8 4.145 0.000 0.000 1.000 ! MEC +AS2 1 1045.5 5.510 0.000 0.000 1.000 ! MEC +GAME3 2 378.2 5.52 0.000 0.000 1.000 ! MEC +GAME2 2 675.8 5.22 0.000 0.000 1.000 ! MEC +GAME 2 972.7 4.92 0.000 0.000 1.000 ! MEC +GA 0 2961.8 4.62 0.000 0.000 0.000 ! MEC +K 0 850. 4.25 0.000 0.000 1.000 ! SINGH +KOH 2 1213. 4.52 0.000 0.000 1.000 ! SINGH +KO2 2 1213. 4.69 0.000 0.000 1.000 ! SINGH +KH 1 93.3 3.542 0.000 0.000 1.000 ! SINGH +K+ 0 850. 4.25 0.000 0.000 1.000 ! SINGH +E 0 850. 425. 0.000 0.000 1.000 ! SINGH +KCL 1 1989. 4.186 0.000 0.000 1.000 ! SINGH +CL 0 130.8 3.613 0.000 0.000 1.000 ! SINGH +CL- 0 130.8 3.613 0.000 0.000 1.000 ! SINGH +HCL 1 344.7 3.339 1.084 0.000 1.000 ! SINGH +KO 1 383.0 3.812 0.000 0.000 1.000 ! SINGH +NC10H22 2 540.0 7.085 0.0 0.0 1.0 ! TCPC +NC10H22O 2 600.6 7.229 1.8 0.0 1.0 ! TCPC +335C10H22 2 522.0 6.873 0.0 0.0 1.0 ! WJP +2255C10H22 2 497.3 6.899 0.0 0.0 1.0 ! WJP +IC8H18 2 458.5 6.414 0.0 0.0 1.0 ! WJP +AC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP +BC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP +CC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP +DC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP +1C8H17OH 2 581.3 6.506 2.0 0.0 1.0 ! TCPC +AC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP +BC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP +CC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP +DC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP +1C8H16 2 485.6 6.440 0.3 0.0 1.0 ! WJP +IC8H16 2 485.6 6.440 0.3 0.0 1.0 ! WJP +JC8H16 2 485.6 6.440 0.3 0.0 1.0 ! WJP +IC8H15 2 485.6 6.440 0.3 0.0 1.0 ! WJP +IC8H14 2 485.6 6.440 0.3 0.0 1.0 ! WJP +NC7H16 2 459.6 6.253 0.0 0.0 1.0 ! TCPC +C7H15-1 2 459.6 6.253 0.0 0.0 1.0 ! WJP +C7H15-2 2 459.6 6.253 0.0 0.0 1.0 ! WJP +C7H15-3 2 459.6 6.253 0.0 0.0 1.0 ! WJP +C7H15-4 2 459.6 6.253 0.0 0.0 1.0 ! WJP +NEOC7H16 2 437.3 6.168 0.0 0.0 1.0 ! WJP +C7H162-4 2 437.3 6.168 0.0 0.0 1.0 ! WJP +2-4C7H16 2 437.3 6.168 0.0 0.0 1.0 ! WJP +QC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +PC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +OC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +NC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +XC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +YC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +ZC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +C7H14OH-1 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH MM +C7H14OH-2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH MM +C7H14OH-3 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH MM +1C7H15OH 2 561.0 6.317 1.7 0.0 1.0 ! TCPC +C7H15O-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2H-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2H-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2H-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2H-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH1-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH1-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH1-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH1-5 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH2-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH2-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH2-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH2-5 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH2-6 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-5 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-6 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-7 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH4-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH4-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH4-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +O2C7H14OH-1 2 677.149 6.436 0.000 0.000 0.000 ! C6H12OOH3-6O2 MM +O2C7H14OH-2 2 677.149 6.436 0.000 0.000 0.000 ! C6H12OOH3-6O2 MM +O2C7H14OH-3 2 677.149 6.436 0.000 0.000 0.000 ! C6H12OOH3-6O2 MM +C7H14OOH1-2O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH1-3O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH1-4O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH1-5O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH2-1O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH2-3O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH2-4O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH2-5O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH2-6O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-1O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-2O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-4O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-5O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-6O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-7O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH4-1O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH4-2O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH4-3O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14O1-2 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O1-3 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O1-4 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O1-5 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O2-3 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O2-4 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O2-5 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O2-6 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O3-4 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O3-5 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +NC7KET12 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET13 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET14 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET15 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET21 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET23 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET24 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET25 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET26 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET31 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET32 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET34 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET35 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET36 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET37 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET41 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET42 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET43 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +C7H13O1-3 2 561.0 6.317 1.7 0.0 1.0 ! C7H15O-1 MM +C7H13O2-4 2 561.0 6.317 1.7 0.0 1.0 ! C7H15O-1 MM +C7H13O3-5 2 561.0 6.317 1.7 0.0 1.0 ! C7H15O-1 MM +QC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +PC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +OC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +NC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +XC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +YC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +ZC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +1C7H14 2 457.8 6.173 0.3 0.0 1.0 ! TCPC +C7H14-1 2 457.8 6.173 0.3 0.0 1.0 ! TCPC +C7H14-2 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H14-3 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H13 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H131-3 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H131-4 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H131-5 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H131-6 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H131-7 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H132-4 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H132-5 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H132-6 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H132-7 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H133-1 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H133-5 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H133-6 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H133-7 2 457.8 6.173 0.3 0.0 1.0 ! WJP +IBC7H14 2 439.2 6.151 0.0 0.0 1.0 ! TCPC +O-C7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP +C7H14-1 2 457.8 6.173 0.3 0.0 1.0 ! WJP +IBC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP +OC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP +PC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP +XC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP +3-C6H14 2 422.5 5.870 0.0 0.0 1.0 ! WJP +YC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP +PC7H13 2 439.2 6.151 0.0 0.0 1.0 ! WJP +XC7H13 2 439.2 6.151 0.0 0.0 1.0 ! WJP +NC6H14 2 427.4 5.946 0.0 0.0 1.0 ! WJP +NEOC6H14 2 406.1 5.842 0.0 0.0 1.0 ! WJP +XC6H14 2 416.7 5.852 0.0 0.0 1.0 ! WJP +3-C6H14 2 422.5 5.870 0.0 0.0 1.0 ! WJP +IC6H14 2 422.5 5.870 0.0 0.0 1.0 ! WJP +C2H5COC3H7-N 2 498.6 6.009 2.0 0.0 1.0 ! TCPC +FC6H13 2 406.1 5.842 0.0 0.0 1.0 ! WJP +GC6H13 2 406.1 5.842 0.0 0.0 1.0 ! WJP +HC6H13 2 406.1 5.842 0.0 0.0 1.0 ! WJP +AC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP +BC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP +CC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP +C-C6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP +DC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP +EC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP +1C6H13OH 2 541.5 5.674 1.8 0.0 1.0 ! TCPC +C6H12OH-1 2 541.5 5.674 1.8 0.0 1.0 ! C6H13OH MM +C6H12OH-2 2 541.5 5.674 1.8 0.0 1.0 ! C6H13OH MM +C6H12OH-3 2 541.5 5.674 1.8 0.0 1.0 ! C6H13OH MM +FC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +GC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +HC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +AC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +BC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +C-C6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +DC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +EC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +NEOC6H12 2 397.9 5.767 0.0 0.0 1.0 ! WJP +AC6H13O2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +BC6H13O2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +CC6H13O2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +DC6H13O2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +EC6H13O2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +AC6H13O2H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +BC6H13O2H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +CC6H13O2H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +DC6H13O2H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +EC6H13O2H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +AC6H12OOH-A 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +AC6H12OOH-B 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +AC6H12OOH-C 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +AC6H12OOH-D 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +AC6H12OOH-E 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +BC6H12OOH-A 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +BC6H12OOH-C 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +BC6H12OOH-D 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +BC6H12OOH-E 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +CC6H12OOH-A 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +CC6H12OOH-B 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +CC6H12OOH-D 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +CC6H12OOH-E 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +DC6H12OOH-A 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +DC6H12OOH-B 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +DC6H12OOH-C 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +DC6H12OOH-E 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +EC6H12OOH-A 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +EC6H12OOH-B 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +EC6H12OOH-C 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +EC6H12OOH-D 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +A-AC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +A-BC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +A-CC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +A-DC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +A-EC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +B-CC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +B-DC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +B-EC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +C-DC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +C-EC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +D-EC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +AC6H12OOH-AO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +AC6H12OOH-BO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +AC6H12OOH-CO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +AC6H12OOH-DO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +AC6H12OOH-EO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +BC6H12OOH-AO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +BC6H12OOH-CO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +BC6H12OOH-DO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +BC6H12OOH-EO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +CC6H12OOH-AO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +CC6H12OOH-BO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +CC6H12OOH-DO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +CC6H12OOH-EO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +DC6H12OOH-AO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +DC6H12OOH-BO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +DC6H12OOH-CO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +DC6H12OOH-EO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +AC6H12OOH-AO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +AC6H12OOH-BO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +AC6H12OOH-CO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +AC6H12OOH-DO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +AC6H12OOH-EO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +EC6H12OOH-AO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +EC6H12OOH-BO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +EC6H12OOH-CO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +EC6H12OOH-DO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETAA 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETAB 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETAC 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETAD 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETAE 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETCA 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETCB 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETCD 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETCE 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETDA 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETDB 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETDC 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETDE 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETEA 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETEB 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETEC 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +IC6KETED 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +NC4H9CHO-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +NC4H9CO-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +C4H8CHO1-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +C4H8CHO2-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +C4H8CHO3-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +C4H8CHO4-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +IC4H9CHO 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +IC4H9CO 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +IC3H6CH2CHO 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +TC3H6CH2CHO 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +IC3H7CHCHO 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +IC5H11CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +IC5H11CO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +AC5H10CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +BC5H10CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +CC5H10CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +DC5H10CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +C4H7CHO1-4 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +C4H7CO1-4 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +C4H6CHO1-43 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +C4H6CHO1-44 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +C4H7CHO2-1 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +C4H7CO2-1 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +C4H6CHO2-11 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHO +NC5H11CHO-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H11CO-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +C5H10CHO1-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +C5H10CHO2-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +C5H10CHO3-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +C5H10CHO4-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +C5H10CHO5-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC4H9COCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, TCPC, POLING, 5TH EDITION, METHYL BUTYL KETONE +IC4H9COCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3 +IC4H9COCH2 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3 +IC3H6CH2COCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3 +IC3H7CHCOCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3 +TC3H6CH2COCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3 +FC6H13O2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +GC6H13O2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +HC6H13O2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +FC6H13O2H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +GC6H13O2H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +HC6H13O2H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +FC6H12OOH-F 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +FC6H12OOH-G 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +FC6H12OOH-H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +GC6H12OOH-F 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +GC6H12OOH-H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +HC6H12OOH-F 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +HC6H12OOH-G 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +FC6H12OOH-FO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +FC6H12OOH-GO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +FC6H12OOH-HO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +GC6H12OOH-FO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +GC6H12OOH-HO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +HC6H12OOH-FO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +HC6H12OOH-GO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +F-FC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +F-GC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +F-HC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +G-HC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +G-HC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +NEOC6KETFF 2 397.9 5.767 0.0 0.0 1.0 ! WJP, NEOC6H12 +NEOC6KETFG 2 397.9 5.767 0.0 0.0 1.0 ! WJP, NEOC6H12 +NEOC6KETFH 2 397.9 5.767 0.0 0.0 1.0 ! WJP, NEOC6H12 +NEOC6KETGF 2 397.9 5.767 0.0 0.0 1.0 ! WJP, NEOC6H12 +NEOC6KETGH 2 397.9 5.767 0.0 0.0 1.0 ! WJP, NEOC6H12 +NEOC6KETHF 2 397.9 5.767 0.0 0.0 1.0 ! WJP, NEOC6H12 +NEOC6KETHG 2 397.9 5.767 0.0 0.0 1.0 ! WJP, NEOC6H12 +TC4H9CHO 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO +TC4H9CO 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO +NEOC5H11CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NEOC5H11CO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +TC4H9CHCHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +TC4H8CH2CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +IC4H7CHO 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO +IC4H7CO 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO +AC3H4CH2CHO 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO +IC3H5CHCHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +IC5H11CHO-B 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +IC5H11CO-B 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +IC5H10CHO-BA 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +IC5H10CHO-BC 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +IC5H10CHO-BD 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +C4H7CHO1-2 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO +C4H7CO1-2 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO +C4H6CHO1-23 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO +C4H6CHO1-24 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO +C4H7CHO2-2 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO +C4H7CO2-2 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO +C4H6CHO2-21 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO +C4H6CHO2-24 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO + +CH2CCHCH3 2 357.0 4.720 0.0 0.0 1.0 ! C4H6 +TC4H9COCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3 +TC4H9COCH2 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3 +TC4H8COCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3 +CH2CCHO 2 428.8 4.958 2.9 0.0 1.0 ! C2H3CHO +XC7H15O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +YC7H15O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +ZC7H15O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +XC7H15O2H 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +YC7H15O2H 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +ZC7H15O2H 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +XC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +YC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +ZC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +XC7H14OOH-X1 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +XC7H14OOH-Y1 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +XC7H14OOH-Z 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +XC7H14OOH-Y2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +XC7H14OOH-X2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +YC7H14OOH-X1 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +YC7H14OOH-Z 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +YC7H14OOH-Y2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +YC7H14OOH-X2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +ZC7H14OOH-X 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +ZC7H14OOH-Y 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +XC7H14OOH-X1O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +XC7H14OOH-Y1O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +XC7H14OOH-ZO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +XC7H14OOH-Y2O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +XC7H14OOH-X2O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +YC7H14OOH-X1O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +YC7H14OOH-ZO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +YC7H14OOH-Y2O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +YC7H14OOH-X2O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +ZC7H14OOH-XO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +ZC7H14OOH-YO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +X-X1C7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +X-X2C7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +X-Y1C7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +X-Y2C7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +X-ZC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +Y-YC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +Y-ZC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +Y-ZC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +C7KET24XX1 2 435.9 5.807 0.0 0.0 1.0 ! WJP +C7KET24XY1 2 435.9 5.807 0.0 0.0 1.0 ! WJP +C7KET24XZ 2 435.9 5.807 0.0 0.0 1.0 ! WJP +C7KET24XY2 2 435.9 5.807 0.0 0.0 1.0 ! WJP +C7KET24XX2 2 435.9 5.807 0.0 0.0 1.0 ! WJP +C7KET24ZX 2 435.9 5.807 0.0 0.0 1.0 ! WJP +C7KET24ZY 2 435.9 5.807 0.0 0.0 1.0 ! WJP +NC7H15O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +OC7H15O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +PC7H15O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +QC7H15O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NC7H15O2H 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +OC7H15O2H 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +PC7H15O2H 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +QC7H15O2H 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +OC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +PC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +QC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NC7H14OOH-N2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NC7H14OOH-Q 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +QC7H14OOH-N 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NC7H14OOH-O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NC7H14OOH-P 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +QC7H14OOH-O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +QC7H14OOH-P 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +OC7H14OOH-N 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +OC7H14OOH-Q 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +PC7H14OOH-N 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +PC7H14OOH-Q 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +OC7H14OOH-P 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +PC7H14OOH-O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NC7H14OOH-N2O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NC7H14OOH-QO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +QC7H14OOH-NO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NC7H14OOH-OO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NC7H14OOH-PO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +QC7H14OOH-OO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +QC7H14OOH-PO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +OC7H14OOH-NO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +OC7H14OOH-QO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +PC7H14OOH-NO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +PC7H14OOH-QO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +OC7H14OOH-PO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +PC7H14OOH-OO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +N-NC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +N-OC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +N-PC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +N-QC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +O-PC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +O-QC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +P-QC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NEOC7KETNN 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NEOC7KETNO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NEOC7KETNP 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NEOC7KETNQ 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NEOC7KETON 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NEOC7KETOP 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NEOC7KETOQ 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NEOC7KETPN 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NEOC7KETPO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NEOC7KETPQ 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NEOC7KETQN 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NEOC7KETQO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +NEOC7KETQP 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 +AC8H17O2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +BC8H17O2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +CC8H17O2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +DC8H17O2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +AC8H17O2H 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +BC8H17O2H 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +CC8H17O2H 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +DC8H17O2H 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +AC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +BC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +CC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +DC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +AC8H16OOH-A 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +AC8H16OOH-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +AC8H16OOH-C 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +AC8H16OOH-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +BC8H16OOH-A 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +BC8H16OOH-C 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +BC8H16OOH-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +CC8H16OOH-A 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +CC8H16OOH-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +CC8H16OOH-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +DC8H16OOH-A 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +DC8H16OOH-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +DC8H16OOH-C 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +DC8H16OOH-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +AC8H16OOH-AO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +AC8H16OOH-BO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +AC8H16OOH-CO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +AC8H16OOH-DO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +BC8H16OOH-AO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +BC8H16OOH-CO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +BC8H16OOH-DO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +CC8H16OOH-AO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +CC8H16OOH-BO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +CC8H16OOH-DO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +DC8H16OOH-AO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +DC8H16OOH-BO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +DC8H16OOH-CO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +DC8H16OOH-DO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8ETERAA 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8ETERAB 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8ETERAC 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8ETERAD 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8ETERBC 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8ETERBD 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8ETERCD 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8ETERDD 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8KETAA 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8KETAB 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8KETAC 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8KETAD 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8KETBA 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8KETBC 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8KETBD 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8KETDA 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8KETDB 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8KETDC 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC8KETDD 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC6H13CHO-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC6H13CO-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +AC6H12CHO-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +CC6H12CHO-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +DC6H12CHO-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +EC6H12CHO-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC6H13CHO-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC6H13CO-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +AC6H12CHO-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +BC6H12CHO-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +CC6H12CHO-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +DC6H12CHO-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +EC6H12CHO-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +IC3H7COC3H7-I 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +IC3H7COC3H6-I 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +IC3H7COC3H6-T 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +TC4H9COC2H5 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +TC4H8COC2H5 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +TC4H9COC2H4S 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +TC4H9COC2H4P 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +NEOC5H11COCH3 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +NEOC5H10COCH3 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +TC4H9CHCOCH3 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +NEOC5H11COCH2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +NEOC6H13CHO 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +NEOC6H13CO 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +FC6H12CHO 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +GC6H12CHO 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +HC6H12CHO 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +NEOC6H13CO 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +IC4H7COCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3 +IC4H7COCH2 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3 +IC3H5CHCOCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3 +AC3H4CH2COCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3 +XC7H13OOH-X1 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +XC7H13O-X1 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +YC7H13OOH-X1 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +YC7H13O-X1 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +OC7H13OOH-N 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +OC7H13O-N 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +XC7H13OOH-Z 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +XC7H13O-Z 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +PC7H13OOH-O 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +PC7H13O-O 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +OC7H13OOH-Q 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +OC7H13O-Q 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +YC7H13OOH-X2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +YC7H13O-X2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +AC3H5OOH 2 481.5 4.997 1.7 0.0 1.0 ! WJP NC3H7OH +NEOC6H11-H 2 397.9 5.767 0.0 0.0 1.0 ! WJP NEOC6H12 +CC6H11-C 2 430.1 5.833 0.0 0.0 1.0 ! wjp bc6h12 +DC6H11-D 2 430.1 5.833 0.0 0.0 1.0 ! wjp bc6h12 +CC6H11O-B 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OH +XC7H14OH-Y 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +YC7H14OH-X 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +ZC7H14OH-Y 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +YC7H14OH-Z 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +IC4H7OH-I1 2 502.2 5.356 1.8 0.0 1.0 ! WJP NC4H9OH +OC7H14OH-P 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +PC7H14OH-O 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +QC7H14OH-P 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +PC7H14OH-Q 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +XC7H14OH-YO2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +XC7H14O-YO2H 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +YC7H14OH-XO2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +YC7H14O-XO2H 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +ZC7H14OH-YO2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +ZC7H14O-YO2H 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +YC7H14OH-ZO2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +YC7H14O-ZO2H 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +OC7H14OH-PO2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +OC7H14O-PO2H 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +PC7H14OH-OO2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +PC7H14O-OO2H 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +QC7H14OH-PO2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +QC7H14O-PO2H 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +PC7H14OH-QO2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +PC7H14O-QO2H 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +CC8H16OH-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +BC8H16OH-C 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +CC8H16OH-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +DC8H16OH-C 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +CC8H16OH-BO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +CC8H16O-BO2H 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +BC8H16OH-CO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +BC8H16O-CO2H 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +CC8H16OH-DO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +CC8H16O-DO2H 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +DC8H16OH-CO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +DC8H16O-CO2H 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1 +KC6H12 2 435.9 5.807 0.0 0.0 1.0 ! WJP +JC6H12 2 415.3 5.794 0.0 0.0 1.0 ! WJP +C-C6H12 2 414.4 5.872 0.0 0.0 1.0 ! WJP +C-C6H12-C 2 411.9 5.860 0.0 0.0 1.0 ! WJP +H-C6H12 2 430.6 5.843 0.0 0.0 1.0 ! WJP +H-C6H12-C 2 433.6 5.825 0.0 0.0 1.0 ! WJP +BC6H12 2 430.1 5.833 0.0 0.0 1.0 ! WJP +3C6H12 2 431.5 5.859 0.0 0.0 1.0 ! WJP +3C6H12-C 2 428.9 5.830 0.3 0.0 1.0 ! WJP +2C6H12 2 429.6 5.829 0.0 0.0 1.0 ! WJP +2C6H12-C 2 432.4 5.827 0.0 0.0 1.0 ! WJP +1C6H12 2 423.2 5.834 0.4 0.0 1.0 ! WJP +AC6H12 2 430.1 5.833 0.0 0.0 1.0 ! WJP +DC6H12 2 414.4 5.872 0.0 0.0 1.0 ! WJP +NEOC6H11 2 397.9 5.767 0.0 0.0 1.0 ! WJP +O2C6H12OH-1 2 561.0 6.317 1.7 0.0 1.0 ! C7H15O2-3 MM +O2C6H12OH-2 2 561.0 6.317 1.7 0.0 1.0 ! C7H15O2-3 MM +O2C6H12OH-3 2 561.0 6.317 1.7 0.0 1.0 ! C7H15O2-3 MM +C6H11OOH1-4 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +C6H11OOH1-5 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +C6H11O1-4 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP +C6H11O1-3 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP +C6H11O2-4 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP +C6H11O1-5 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP +IC6H12 2 430.1 5.833 0.0 0.0 1.0 ! WJP +NC3H7COOC2H5 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET12 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET13 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET14 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET15 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET21 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET23 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET24 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET25 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET31 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET32 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC3H7COOC3H7-N 2 467.0 6.548 1.8 0.0 1.0 ! TCPC +NC6KET12 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET13 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET14 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET15 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET21 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET23 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET24 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET25 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET26 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET31 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET32 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET34 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET35 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET36 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NEO-C5H12 2 357.8 5.550 0.0 0.0 1.0 ! WJP +NC5H12 2 391.7 5.591 0.0 0.0 1.0 ! WJP +IC5H12 2 382.1 5.548 0.0 0.0 1.0 ! WJP +NEO-C5H12 2 357.8 5.550 0.0 0.0 1.0 ! WJP +NC5H11CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H11CO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H10CHO-1 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H10CHO-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H10CHO-3 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H10CHO-4 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H10CHO-5 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +1C5H11OH 2 523.2 5.664 1.7 0.0 1.0 ! TCPC +IC5H11OH-1 2 451.9 6.041 0.0 0.0 1.0 ! WJP +IC5H11OH-2 2 431.4 5.624 1.9 0.0 1.0 ! WJP +1C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +2C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +3C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +AC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +BC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +CC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +DC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2H-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2H-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2H-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-5 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH3-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH3-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +O2C5H10OH-1 2 588.653 5.943 0.000 0.000 0.000 !C6H13O2-3 MM +O2C5H10OH-2 2 588.653 5.943 0.000 0.000 0.000 !C6H13O2-3 MM +C5H10OOH1-2O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-3O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-4O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-5O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-1O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-3O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-4O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-5O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH3-1O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH3-2O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OH-1 2 523.2 5.664 1.7 0.0 1.0 ! C5H11O MM +C5H10OH-2 2 523.2 5.664 1.7 0.0 1.0 ! C5H11O MM +C5H10O1-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O1-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O1-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O1-5 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O2-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O2-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H9OOH-14 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP +C5H9OOH-15 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP +C5H9O-14 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJP +C5H9O-15 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJP +C5H9O1-3 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJP +C5H9O2-4 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJP +NEO-C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C2H5COC2H5 2 476.7 5.714 2.7 0.0 1.0 ! TCPC +C2H5COC2H3 2 476.7 5.714 2.7 0.0 1.0 ! WJP +PC2H4COC2H3 2 476.7 5.714 2.7 0.0 1.0 ! WJP +SC2H4COC2H3 2 476.7 5.714 2.7 0.0 1.0 ! WJP +IC3H7COCH3 2 469.0 5.632 2.8 0.0 1.0 ! WJP +NC3H7COCH3 2 477.0 5.735 2.5 0.0 1.0 ! WJP +NC4H9CHO 2 476.0 5.778 2.6 0.0 1.0 ! TCPC +NEOC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OH +NEOC5H11O2 2 357.8 5.550 0.0 0.0 1.0 ! WJP, NEO-PENTANE (NEOC5H12) +NEOC5H11O2H 2 357.8 5.550 0.0 0.0 1.0 ! WJP, NEO-PENTANE (NEOC5H12) +NEOC5H10OOH 2 357.8 5.550 0.0 0.0 1.0 ! WJP, NEO-PENTANE (NEOC5H12) +NEOC5H10OOH-O2 2 357.8 5.550 0.0 0.0 1.0 ! WJP, NEO-PENTANE (NEOC5H12) +NC4H9CO 2 476.0 5.778 2.6 0.0 1.0 ! WJP +C4H8CHO-1 2 476.0 5.778 2.6 0.0 1.0 ! WJP +C4H8CHO-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP +C4H8CHO-3 2 476.0 5.778 2.6 0.0 1.0 ! WJP +C4H8CHO-4 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET12 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET13 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET14 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET21 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET23 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET24 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NEOC5H11 2 357.8 5.550 0.0 0.0 1.0 ! WJP, NEOC5H12 +AC5H11 2 523.2 5.664 1.7 0.0 1.0 ! WJP +BC5H11 2 523.2 5.664 1.7 0.0 1.0 ! WJP +CC5H11 2 523.2 5.664 1.7 0.0 1.0 ! WJP +DC5H11 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11OH-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP, TCPC, 1-PENTANOL +IC5H11OH-1 2 451.9 6.041 0.0 0.0 1.0 ! WJP +IC5H11OH-2 2 431.4 5.624 1.9 0.0 1.0 ! WJP +C5H11O-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OH +C5H11O-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OH +C5H11O-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OH +AC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OH +BC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OH +CC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OH +DC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OH +NEOC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OH +C2H5COC2H5 2 476.7 5.714 2.7 0.0 1.0 ! WJP +IC3H7COCH3 2 469.0 5.632 2.8 0.0 1.0 ! WJP +NC3H7COCH3 2 477.0 5.735 2.5 0.0 1.0 ! WJP +C-C5H10 2 372.1 5.446 0.0 0.0 1.0 ! WJP, TCPC, 3-METHYL-1-BUTENE +CC5H10 2 372.1 5.446 0.0 0.0 1.0 ! WJP, TCPC, 3-METHYL-1-BUTENE +BC5H10 2 391.4 5.550 0.0 0.0 1.0 ! WJP +AC5H10 2 386.6 5.532 0.5 0.0 1.0 ! WJP +2C5H10 2 396.8 5.458 0.0 0.0 1.0 ! WJP +C5H10-2 2 396.8 5.458 0.0 0.0 1.0 ! WJP +1C5H10 2 386.2 5.489 0.4 0.0 1.0 ! WJP +C5H10-1 2 386.2 5.489 0.4 0.0 1.0 ! WJP +C5H9 2 396.8 5.458 0.0 0.0 1.0 ! WJP +C5H91-1 2 396.8 5.458 0.0 0.0 1.0 ! WJP +C5H91-3 2 396.8 5.458 0.0 0.0 1.0 ! WJP +C5H91-4 2 396.8 5.458 0.0 0.0 1.0 ! WJP +C5H91-5 2 396.8 5.458 0.0 0.0 1.0 ! WJP +C5H92-4 2 396.8 5.458 0.0 0.0 1.0 ! WJP +C5H92-5 2 396.8 5.458 0.0 0.0 1.0 ! WJP +IC5H9 2 386.6 5.532 0.5 0.0 1.0 ! WJP +NC4H10 2 350.9 5.206 0.0 0.0 1.0 ! WJP +C4H10 2 350.9 5.206 0.0 0.0 1.0 ! WJP +IC4H10 2 335.7 5.208 0.1 0.0 1.0 ! WJP +NC4H9OH 2 502.2 5.356 1.8 0.0 1.0 ! WJP TCPC, N-BUTANOL +IC4H7OH 2 502.2 5.356 1.8 0.0 1.0 ! WJP +IC4H6OH 2 502.2 5.356 1.8 0.0 1.0 ! WJP +C4H7CHO1-4 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +C4H7CHO1-1 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +C4H7CO1-1 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +C4H7CO1-4 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +C4H7CHO1-43 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +C4H7CHO1-44 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +C4H7OOH1-4 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJP +C4H7O1-4 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +IC3H7CHO 2 436.4 5.352 0.0 0.0 1.0 ! TCPC +TC3H6O2CHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +TC3H6O2HCO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +TC3H6OHCHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +IC3H5O2HCHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +NC3H7CHO 2 464.2 5.009 2.6 0.0 1.0 ! TCPC +AC3H5CHO 2 464.2 5.009 2.6 0.0 1.0 ! WJP +AC3H5CO 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C2H3CHCHO 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C2H5CHCHO 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C3H6CHO-1 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C3H6CHO-2 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C3H6CHO-3 2 464.2 5.009 2.6 0.0 1.0 ! WJP +SC3H5CHO 2 464.2 5.009 2.6 0.0 1.0 ! TCPC +SC3H5CO 2 464.2 5.009 2.6 0.0 1.0 ! TCPC +C2H5OCHO 2 427.0 5.117 2.0 0.0 1.0 ! TCPC +CH3CHOCHO 2 427.0 5.117 2.0 0.0 1.0 ! TCPC +C2H5COCH3 2 454.0 5.413 3.3 0.0 1.0 ! TCPC +C2H5COCH2 2 454.0 5.413 3.3 0.0 1.0 ! WJP +C2H3COCH3 2 454.0 5.413 3.3 0.0 1.0 ! WJP +C3KET12 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C3KET13 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C3KET21 2 464.2 5.009 2.6 0.0 1.0 ! WJP +IC3H7CO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +NC3H7CO 2 464.2 5.009 2.6 0.0 1.0 ! WJP +IC3H6CHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +TC3H6CHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +TC3H6OCHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +IC3H6CO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +IC3H5CHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +IC3H5CO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +IC4H8 2 344.5 5.089 0.5 0.0 1.0 ! WJP +2-C4H8 2 354.1 5.135 0.0 0.0 1.0 ! WJP +2-C4H8-S 2 359.7 5.076 0.3 0.0 1.0 ! WJP +1-C4H8 2 345.7 5.088 0.3 0.0 1.0 ! WJP +1,3-C4H6 2 350.4 4.984 0.0 0.0 1.0 ! WJP +1,2-C4H6 2 370.3 4.984 0.4 0.0 1.0 ! WJP +C3H6O 2 403.6 4.968 2.0 0.0 1.0 ! WJP +C3H6O1-3 2 403.6 4.968 2.0 0.0 1.0 ! WJP +C3H6O1-2 2 403.6 4.968 2.0 0.0 1.0 ! WJP +C2H5CHO 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH2-2 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH1-2 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH1-3 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH2-1 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH1-2O2 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH1-3O2 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH2-1O2 2 435.2 4.662 2.7 0.0 1.0 ! WJP +NC3H7OH 2 481.5 4.997 1.7 0.0 1.0 ! WJP +IC3H7OH 2 459.5 5.036 1.7 0.0 1.0 ! WJP +CH3OC2H5 2 364.6 4.998 1.2 0.0 1.0 ! WJP +IC3H5OH 2 459.5 5.036 1.7 0.0 1.0 ! WJP +TC3H6OH 2 459.5 5.036 1.7 0.0 1.0 ! WJP +NC3H7O 2 481.5 4.997 1.7 0.0 1.0 ! WJP +NC3H7O2 2 481.5 4.997 1.7 0.0 1.0 ! WJP +NC3H7O2H 2 481.5 4.997 1.7 0.0 1.0 ! WJP +IC3H7O 2 459.5 5.036 1.7 0.0 1.0 ! WJP +IC3H7O2 2 459.5 5.036 1.7 0.0 1.0 ! WJP +IC3H7O2H 2 459.5 5.036 1.7 0.0 1.0 ! WJP +C3H5OH 2 481.5 4.997 1.7 0.0 1.0 ! WJP +C2H3CHO 2 428.8 4.958 2.9 0.0 1.0 ! WJP +CH2CCH2OH 2 481.5 4.997 1.7 0.0 1.0 ! WJP +A-AC5H10O 2 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +A-BC5H10O 2 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +AC3H4COC2H5 2 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +AC3H4COCH3 2 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +AC3H5CHCOCH3 2 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-A 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-AO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-B 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-BO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-C 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-CO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-D 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-DO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +AC5H11 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +AC5H11O2 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +AC5H11O2H 2 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER +A-CC5H10O 2 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +A-DC5H10O 2 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-A 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-AO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-C 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-CO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-D 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-DO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +BC5H11 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +BC5H11O2 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +BC5H11O2H 2 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER +B-CC5H10O 2 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +B-DC5H10O 2 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +C2H5CHCO 2 436.950 5.016 0.000 0.000 0.000 !FLAMEMASTER +C2H5COC2H4P 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C2H5COC2H4S 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C3H6COC2H5-1 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C3H6COC2H5-2 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C3H6COC2H5-3 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C3H6COCH3-1 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C3H6COCH3-2 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C3H6COCH3-3 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C4H6CHO1-14 2 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +C4H6CHO1-13 2 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +C4H6CHO1-43 2 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +C4H6CHO1-44 2 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +C4H8COCH3-1 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C4H8COCH3-2 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C4H8COCH3-3 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C4H8COCH3-4 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10CHO-1 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10CHO-2 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10CHO-3 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10CHO-4 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10CHO-5 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10OOH1-5 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +C5H11-1 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +C5H11-2 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +C5H11-3 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +C5H9O1-4 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C5H9O1-5 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C5H9OOH1-4 2 543.585 5.680 0.000 0.000 0.000 !FLAMEMASTER +C5H9OOH1-5 2 543.585 5.680 0.000 0.000 0.000 !FLAMEMASTER +C6H11 2 482.473 5.307 0.000 0.000 0.000 !FLAMEMASTER +C6H111-3 2 482.473 5.307 0.000 0.000 0.000 !FLAMEMASTER +C6H111-4 2 482.473 5.307 0.000 0.000 0.000 !FLAMEMASTER +C6H111-5 2 482.473 5.307 0.000 0.000 0.000 !FLAMEMASTER +C6H111-6 2 482.473 5.307 0.000 0.000 0.000 !FLAMEMASTER +C6H112-4 2 482.473 5.307 0.000 0.000 0.000 !FLAMEMASTER +C6H112-5 2 482.473 5.307 0.000 0.000 0.000 !FLAMEMASTER +C6H112-6 2 482.473 5.307 0.000 0.000 0.000 !FLAMEMASTER +C6H113-1 2 482.473 5.307 0.000 0.000 0.000 !FLAMEMASTER +C6H12-1 2 485.857 5.328 0.000 0.000 0.000 !FLAMEMASTER +C6H12-2 2 485.857 5.328 0.000 0.000 0.000 !FLAMEMASTER +C6H12-3 2 485.857 5.328 0.000 0.000 0.000 !FLAMEMASTER +C6H12O1-2 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O1-3 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O1-4 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O1-5 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O2-3 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O2-4 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O2-5 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O3-4 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-2 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-2O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-3 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-3O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-4 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-4O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-5 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-5O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-1 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-1O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-3 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-3O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-4 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-4O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-5 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-5O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-6 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-6O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-1 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-1O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-2 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-2O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-4 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-4O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-5 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-5O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-6 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-6O2 2 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H13-1 2 489.224 5.349 0.000 0.000 0.000 !FLAMEMASTER +C6H13-2 2 489.224 5.349 0.000 0.000 0.000 !FLAMEMASTER +C6H13-3 2 489.224 5.349 0.000 0.000 0.000 !FLAMEMASTER +C6H13O-1 2 540.597 5.662 0.000 0.000 0.000 !FLAMEMASTER +C6H13O-2 2 540.597 5.662 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2-1 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2-2 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2-3 2 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2H-1 2 591.585 5.960 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2H-2 2 591.585 5.960 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2H-3 2 591.585 5.960 0.000 0.000 0.000 !FLAMEMASTER +C6H13O-3 2 540.597 5.662 0.000 0.000 0.000 !FLAMEMASTER +CC4H8O 2 444.197 5.063 0.000 0.000 0.000 !FLAMEMASTER +CC5H10 2 437.102 5.017 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-A 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-AO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-B 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-BO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-D 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-DO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +CC5H11 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +CC5H11O2 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +CC5H11O2H 2 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER +C-DC5H10O 2 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +CH2CH2COCH3 2 440.584 5.040 0.000 0.000 0.000 !FLAMEMASTER +CH2CHOOHCOCH3 2 546.562 5.698 0.000 0.000 0.000 !FLAMEMASTER +CH3CHCHO 2 387.860 4.687 0.000 0.000 0.000 !FLAMEMASTER +CH3CHCOCH3 2 440.584 5.040 0.000 0.000 0.000 !FLAMEMASTER +CH3CHOOCOCH3 2 546.562 5.698 0.000 0.000 0.000 !FLAMEMASTER +CH3COCH2O 2 447.639 5.086 0.000 0.000 0.000 !FLAMEMASTER +CH3COCH2O2 2 502.115 5.429 0.000 0.000 0.000 !FLAMEMASTER +CH3COCH2O2H 2 505.403 5.449 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-A 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-AO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-B 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-BO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-C 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-CO2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +DC5H11 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +DC5H11O2 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +DC5H11O2H 2 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER +IC3H5COC2H4P 2 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +IC3H5COC2H4S 2 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +IC3H5COC2H5 2 531.165 5.606 0.000 0.000 0.000 !FLAMEMASTER +IC3H5COCH2 2 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +IC3H5COCH3 2 485.716 5.327 0.000 0.000 0.000 !FLAMEMASTER +IC3H6CHCOCH2 2 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +IC3H6CHCOCH3 2 531.165 5.606 0.000 0.000 0.000 !FLAMEMASTER +IC3H6COC2H3 2 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +IC3H6COC2H5 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +IC3H6COCH3 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +IC3H7COC2H3 2 531.165 5.606 0.000 0.000 0.000 !FLAMEMASTER +IC3H7COC2H4P 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +IC3H7COC2H4S 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +IC3H7COC2H5 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +IC3H7COCH2 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +IC4H6Q2-II 2 597.176 5.992 0.000 0.000 0.000 !FLAMEMASTER +IC4H7-I1 2 380.022 4.633 0.000 0.000 0.000 !FLAMEMASTER +IC4H7OOH 2 498.949 5.410 0.000 0.000 0.000 !FLAMEMASTER +IC4H8O 2 444.197 5.063 0.000 0.000 0.000 !FLAMEMASTER +IC4H8OOH-I 2 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER +IC4H8OOH-IO2 2 600.078 6.009 0.000 0.000 0.000 !FLAMEMASTER +IC4H8OOH-T 2 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER +IC4H8OOH-TO2 2 600.078 6.009 0.000 0.000 0.000 !FLAMEMASTER +IC4H9O2 2 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER +IC4H9O2H 2 505.540 5.450 0.000 0.000 0.000 !FLAMEMASTER +IC4KETII 2 549.655 5.716 0.000 0.000 0.000 !FLAMEMASTER +IC4KETIT 2 549.655 5.716 0.000 0.000 0.000 !FLAMEMASTER +IC5KETAA 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETAB 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETAC 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETAD 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETCA 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETCB 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETCD 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETDA 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETDB 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETDC 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +NC3H7COC2H4P 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +NC3H7COC2H4S 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +NC3H7COC2H5 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +NC3H7COCH2 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +NC4H9COCH2 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +NC4H9COCH3 2 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +NEO-C5H10O 2 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H10OOH 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H10OOH-O2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H11 2 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H11O 2 495.769 5.390 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H11O2 2 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H11O2H 2 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H12 2 444.347 5.064 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H9Q2 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H9Q2-N 2 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +NEOC5KEJOL 2 540.467 5.661 0.000 0.000 0.000 !FLAMEMASTER +NEOC5KET 2 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +NEOC5KETOX 2 540.467 5.661 0.000 0.000 0.000 !FLAMEMASTER +O2C4H8CHO 2 588.531 5.942 0.000 0.000 0.000 !FLAMEMASTER +O2HC4H8CO 2 588.531 5.942 0.000 0.000 0.000 !FLAMEMASTER +SC3H5COCH2 2 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +TC3H6COC2H3 2 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +TC3H6COC2H5 2 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +TC3H6COCH3 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +TC4H8CHO 2 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +TC4H8OOH-I 2 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER +TC4H8OOH-IO2 2 600.078 6.009 0.000 0.000 0.000 !FLAMEMASTER +TC4H9O2 2 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER +TC4H9O2H 2 505.540 5.450 0.000 0.000 0.000 !FLAMEMASTER +CH2O2HCHO 2 436.000 3.970 0.000 0.000 2.000 !WJP BASED ON CH3CHO +O2HC4H7CHO 2 464.2 5.009 2.6 0.0 1.0 !WJP BASED ON NC3H7CHO +CH3CHOOHCOCH3 2 454.0 5.413 3.3 0.0 1.0 !WJP BASED ON METHYLETHYLKETONE (C2H5COCH3) +IC3H6CHCHO 2 476.0 5.778 2.6 0.0 1.0 !WJP BASED ON NC4H9CHO (PENTANAL) +IC3H6CHCO 2 476.0 5.778 2.6 0.0 1.0 !WJP BASED ON NC4H9CHO (PENTANAL) +AC3H5CHCHO 2 476.0 5.778 2.6 0.0 1.0 !WJP BASED ON NC4H9CHO (PENTANAL) +C4H8OH-1O2 2 502.2 5.356 1.8 0.0 1.0 ! WJP BASED ON NC4H9OH (N-BUTANOL) +C4H8OH-2O2 2 502.2 5.356 1.8 0.0 1.0 ! WJP BASED ON NC4H9OH (N-BUTANOL) +PC4H8OH 2 502.2 5.356 1.8 0.0 1.0 ! WJP BASED ON NC4H9OH (N-BUTANOL) +SC4H8OH 2 502.2 5.356 1.8 0.0 1.0 ! WJP BASED ON NC4H9OH (N-BUTANOL) +IC4H8O2H-I 2 502.2 5.356 1.8 0.0 1.0 ! WJP BASED ON NC4H9OH (N-BUTANOL) +IC4H8O2H-T 2 502.2 5.356 1.8 0.0 1.0 ! WJP BASED ON NC4H9OH (N-BUTANOL) +TC4H8O2H-I 2 502.2 5.356 1.8 0.0 1.0 ! WJP BASED ON NC4H9OH (N-BUTANOL) +CH2OCH2O2H 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 +XC7H13OOH-Y2 2 437.3 6.168 0.0 0.0 1.0 ! WJP neoc7h16 +XC7H13O-Y2 2 437.3 6.168 0.0 0.0 1.0 ! WJP neoc7h16 +C6H101-3 2 426.3 5.51 0 0 1 !!! C6H10 +C6H101-4 2 426.3 5.51 0 0 1 !!! C6H10 +C6H101-5 2 426.3 5.51 0 0 1 !!! C6H10 +C6H102-4 2 426.3 5.51 0 0 1 !!! C6H10 +ETES1 2 537.467 5.643 0 0 0 !!! C6H12O1-2 +MVOX 2 537.467 5.643 0 0 0 !!! C6H12O1-2 +VTHF 2 537.467 5.643 0 0 0 !!! C6H12O1-2 +EDHF 2 537.467 5.643 0 0 0 !!! C6H12O1-2 +ETC6 2 537.467 5.643 0 0 0 !!! C6H12O1-2 +KES1 2 537.467 5.643 0 0 0 !!! C6H12O1-2 +C6H111O2H-3 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H111O2H-4 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H111O2H-5 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H111O2H-6 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H112O2H-4 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H112O2H-5 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H112O2H-6 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H113O2H-2 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H113O2H-1 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +NC6D1KET34 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D1KET35 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D1KET36 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D1KET43 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D1KET45 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D1KET46 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D1KET53 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D1KET54 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D1KET56 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D1KET63 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D1KET64 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D1KET65 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D2KET45 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D2KET46 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D2KET54 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D2KET56 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D2KET64 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D2KET65 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D3KET12 2 467 6.548 1.8 0 1 !!! NC6KET24 +NC6D3KET21 2 467 6.548 1.8 0 1 !!! NC6KET24 +C6H112O2-1 2 588.653 5.943 0 0 0 !!! C6H13O2-1 +C6H111O2-3 2 588.653 5.943 0 0 0 !!! C6H13O2-1 +C6H111O2-4 2 588.653 5.943 0 0 0 !!! C6H13O2-1 +C6H111O2-5 2 588.653 5.943 0 0 0 !!! C6H13O2-1 +C6H111O2-6 2 588.653 5.943 0 0 0 !!! C6H13O2-1 +C6H112O2-4 2 588.653 5.943 0 0 0 !!! C6H13O2-1 +C6H112O2-5 2 588.653 5.943 0 0 0 !!! C6H13O2-1 +C6H112O2-6 2 588.653 5.943 0 0 0 !!! C6H13O2-1 +C6H113O2-1 2 588.653 5.943 0 0 0 !!! C6H13O2-1 +C6H113O2-2 2 588.653 5.943 0 0 0 !!! C6H13O2-1 +C6H101OOH3-4 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H101OOH3-5 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H101OOH3-6 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H101OOH4-3 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H101OOH4-5 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H101OOH4-6 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H101OOH5-3 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H101OOH5-4 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H101OOH5-6 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H101OOH6-3 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H101OOH6-4 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H101OOH6-5 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H101OOH3-4O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H101OOH3-5O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H101OOH3-6O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H101OOH4-3O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H101OOH4-5O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H101OOH4-6O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H101OOH5-3O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H101OOH5-4O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H101OOH5-6O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H101OOH6-3O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H101OOH6-4O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H101OOH6-5O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H102OOH5-4 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H103OOH1-2 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H102OOH4-5 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H102OOH4-6 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H102OOH5-6 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H102OOH6-4 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H102OOH6-5 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H103OOH2-1 2 591.585 5.96 0 0 0 !!! C6H13O2H-2 +C6H102OOH4-5O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H102OOH4-6O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H102OOH5-4O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H102OOH5-6O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H102OOH6-4O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H102OOH6-5O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H103OOH2-1O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C6H103OOH1-2O2 2 677.149 6.436 0 0 0 !!! C6H12OOH1-2O2 +C2H3COC3H7 2 541.5 5.674 1.8 0 1 !!! FC6H13O +C5H81-4 2 386.2 5.489 0.4 0 1 !!! C5H10-1 +AC5H9-A2 2 386.6 5.532 0.5 0 1 !!! AC5H10 +AC5H9-C 2 386.6 5.532 0.5 0 1 !!! AC5H10 +AC5H9-D 2 386.6 5.532 0.5 0 1 !!! AC5H10 +CC5H9-A 2 386.6 5.532 0.5 0 1 !!! AC5H10 +CC5H9-B 2 386.6 5.532 0.5 0 1 !!! AC5H10 +AC5H9O-A2 2 430.1 5.833 0 0 1 !!! IC6H12 +AC5H9O-C 2 430.1 5.833 0 0 1 !!! IC6H13 +CC5H9O-B 2 397.9 5.767 0 0 1 !!! NEOC6H12 +AC5H10OH 2 430.1 5.833 0 0 1 !!! IC6H12 +BC5H10OH 2 397.9 5.767 0 0 1 !!! NEOC6H12 +CC5H10OH 2 397.9 5.767 0 0 1 !!! NEOC6H13 +AO2C5H10OH 2 541.5 5.674 1.8 0 1 !!! EC6H13O2H +BO2C5H10OH 2 541.5 5.674 1.8 0 1 !!! EC6H13O2H +CO2C5H10OH 2 541.5 5.674 1.8 0 1 !!! EC6H13O2H +CC6H12 2 430.1 5.833 0 0 1 !!! IC6H12 +AC6H11-A2 2 430.1 5.833 0 0 1 !!! IC6H12 +AC6H11-C 2 430.1 5.833 0 0 1 !!! IC6H12 +AC6H11-D 2 430.1 5.833 0 0 1 !!! IC6H12 +AC6H11-E 2 430.1 5.833 0 0 1 !!! IC6H12 +BC6H11-E 2 430.1 5.833 0 0 1 !!! IC6H12 +CC6H11-A 2 430.1 5.833 0 0 1 !!! IC6H12 +CC6H11-B 2 430.1 5.833 0 0 1 !!! IC6H12 +CC6H11-D 2 430.1 5.833 0 0 1 !!! IC6H12 +DC6H11-A 2 430.1 5.833 0 0 1 !!! IC6H12 +DC6H11-B 2 430.1 5.833 0 0 1 !!! IC6H12 +DC6H11-C 2 430.1 5.833 0 0 1 !!! IC6H12 +AC6H11O-C 2 437.3 6.168 0 0 1 !!! 2-4C7H16 +DC6H11O-C 2 437.3 6.168 0 0 1 !!! 2-4C7H16 +CC6H13O 2 437.3 6.168 0 0 1 !!! 2-4C7H16 +AC6H12OH 2 437.3 6.168 0 0 1 !!! 2-4C7H16 +BC6H12OH 2 437.3 6.168 0 0 1 !!! 2-4C7H16 +CC6H12OH 2 437.3 6.168 0 0 1 !!! 2-4C7H16 +DC6H12OH 2 437.3 6.168 0 0 1 !!! 2-4C7H16 +AO2C6H12OH 2 561 6.317 1.7 0 1 !!! NC7H15O2 +BO2C6H12OH 2 561 6.317 1.7 0 1 !!! NC7H15O2 +CO2C6H12OH 2 561 6.317 1.7 0 1 !!! NC7H15O2 +DO2C6H12OH 2 561 6.317 1.7 0 1 !!! NC7H15O2 +C5H91-2 2 386.2 5.489 0.4 0 1 !!! C5H10-1 +IC5H8 2 382.1 5.548 0 0 1 !!! IC5H12 +IC5H7 2 382.1 5.548 0 0 1 !!! IC5H12 +IC5H7O 2 430.1 5.833 0 0 1 !!! IC6H12 +C4H5 2 350.4 4.984 0 0 1 !!! 1,3-C4H6 +C7H16-24 2 437.3 6.168 0 0 1 !!! 2-4C7H16 +XC7H13-X1 2 541.5 5.674 1.8 0 1 !!! DC6H13O +XC7H13-Z 2 541.5 5.674 1.8 0 1 !!! DC6H13O +XC7H13-X2 2 541.5 5.674 1.8 0 1 !!! DC6H13O +XC7H13-Y2 2 541.5 5.674 1.8 0 1 !!! DC6H13O +YC7H13-Y2 2 541.5 5.674 1.8 0 1 !!! DC6H13O +YC7H13-X2 2 541.5 5.674 1.8 0 1 !!! DC6H13O +YC7H13O-Y2 2 458.5 6.414 0 0 1 !!! IC8H18 +XC7H14OH 2 458.5 6.414 0 0 1 !!! IC8H19 +YC7H14OH 2 458.5 6.414 0 0 1 !!! IC8H20 +XO2C7H14OH 2 581.3 6.506 2 0 1 !!! AC8H17O2 +YO2C7H14OH 2 581.3 6.506 2 0 1 !!! AC8H17O3 +ACC6H10 2 430.1 5.833 0 0 1 !!! AC6H12 +ACC6H9-A 2 430.1 5.833 0 0 1 !!! AC6H12 +ACC6H9-D 2 430.1 5.833 0 0 1 !!! AC6H12 +NEOC6H12OH 2 437.3 6.168 0 0 1 !!! NEOC7H16 +NEOO2C6H12OH 2 561 6.317 1.7 0 1 !!! OC7H14OOH-P +AC5H9-A1 2 386.6 5.532 0.5 0 1 !!! AC5H10 +OC7H13-N 2 437.3 6.168 0 0 1 !!! NEOC7H16 +PC7H13-N 2 437.3 6.168 0 0 1 !!! NEOC7H16 +PC7H13-O 2 437.3 6.168 0 0 1 !!! NEOC7H16 +OC7H14OH 2 458.5 6.414 0 0 1 !!! IC8H18 +PC7H14OH 2 458.5 6.414 0 0 1 !!! IC8H18 +OO2C7H14OH 2 581.3 6.506 2 0 1 !!! AC8H17O2 +PO2C7H14OH 2 581.3 6.506 2 0 1 !!! AC8H17O3 +C5H91O2-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H91O2-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H91O2-5 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H81OOH3-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H81OOH3-5 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H81OOH4-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H81OOH4-5 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H81OOH5-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H81OOH5-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H92O2-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H81OOH3-4O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP same as alkane +C5H81OOH3-5O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H81OOH4-3O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H81OOH4-5O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H81OOH5-3O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H81OOH5-4O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +NC5D1KET34 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5D1KET35 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5D1KET43 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5D1KET45 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5D1KET53 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5D1KET54 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +CY3C5H8O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H92O2-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H92O2-5 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H82OOH4-5 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H82OOH5-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H82OOH4-5O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H82OOH5-4O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +NC5D2KET45 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5D2KET54 2 494.8 6.174 1.8 0.0 1.0 ! TCPC + C4H2 1 357.000 4.720 0.000 0.000 1.000 + NC4H3 2 350.40 4.984 0.000 0.000 1.000 !WJP C4H6 + IC4H3 2 350.40 4.984 0.000 0.000 1.000 !WJP C4H6 + C7H6 2 495.300 5.680 0.430 12.300 1.000 + C6H5CH3 2 495.300 5.680 0.430 12.300 1.000 + C6H5CH2J 2 495.300 5.680 0.430 12.300 1.000 + OC6H4CH3 2 495.3 5.68 0.43 12.30 1.000 + HOC6H4CH3 2 495.3 5.68 0.43 12.30 1.000 + OC6H4O 2 464.8 5.29 0.00 10.32 1.000 + HOC6H4CH2 2 546.2 6.00 0.13 15.00 1.000 + HOC6H4CH2OO 2 546.2 6.00 0.13 15.00 1.000 + HOC6H4CH2O 2 546.2 6.00 0.13 15.00 1.000 + RODC6JDO 2 546.2 6.00 0.13 15.00 1.000 + OXCCXCCJXO 2 426.3 5.51 0 0 1 + BICPD 2 630.4 6.18 0.00 16.50 1.000 + C6JYOO 2 546.2 6.00 0.13 15.00 1.000 + CY13PD 2 546.2 6.00 0.13 15.00 1.000 + C6H5OH 2 450.000 5.500 0.000 0.000 1.000 + STYR 2 546.2 6.00 0.13 15.00 1.000 + DICYPD 2 630.4 6.18 0.00 16.50 1.000 + CYC5H4CH3 2 464.8 5.29 0.00 10.32 1.000 + CYC5H9 2 400.0 5.20 0.00 0.00 1.000 + BICPDJ 2 630.4 6.18 0.00 16.50 1.000 + CXCC(C#C)XC 2 630.4 6.18 0.00 16.50 1.000 + CHDJKO 2 484.0 5.10 0.00 0.00 0.000 + CYPDONE 2 484.0 5.10 0.00 0.00 0.000 + HCOCJXO 2 386.2 5.489 0.4 0 1 + CYC5H5OJ 2 484.0 5.10 0.00 0.00 0.000 + CYC5H5OH 2 484.0 5.10 0.00 0.00 0.000 + CYC5H4OH 2 484.0 5.10 0.00 0.00 0.000 + CXOCJOH 2 386.2 5.489 0.4 0 1 + CPDJONE 2 484.0 5.10 0.00 0.00 0.000 + CXCCXCXO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 + CJXCCXCXO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 + CXCCJCXO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 + CXCCCJXO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 + CXCCCO2J 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 + OXCCXCCXO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 + CYC4H5O21 2 484.0 5.10 0.00 0.00 0.000 + OXCCXCCJCXO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 + CXOCXCCJ 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 + C5H5O1U1 2 484.0 5.10 0.00 0.00 0.000 + C4H4 2 350.40 4.984 0.000 0.000 1.000 !WJP C4H6 + NC4H5 2 350.40 4.984 0.000 0.000 1.000 !WJP C4H6 + C6H5CH2OOJ 2 546.2 6.00 0.13 15.00 1.000 + C6H5CH2OOH 2 546.2 6.00 0.13 15.00 1.000 + C6H5CH2OJ 2 546.2 6.00 0.13 15.00 1.000 + C6H5CH2OH 2 495.3 5.68 0.43 12.30 1.000 + C6H5CHOH 2 495.3 5.68 0.43 12.30 1.000 + C6H5CHO 2 495.3 5.68 0.43 12.30 1.000 + HOC6H4CH2OOH 2 546.2 6.00 0.13 15.00 1.000 + HOC6H4CHO 2 546.2 6.00 0.13 15.00 1.000 + HOC6H4CO 2 546.2 6.00 0.13 15.00 1.000 + C6H4OH 2 495.3 5.68 0.43 12.30 1.000 + C6H5O2 2 495.3 5.68 0.43 12.30 1.000 + C6H6 2 468.500 5.230 0.000 10.300 1.000 + CY13PD5J 2 464.8 5.29 0.00 10.32 1.000 + C6H5OJ 2 495.3 5.68 0.43 12.30 1.000 + FULVENE 2 464.8 5.29 0.00 10.32 1.000 + CYC5H8 2 400.0 5.20 0.00 0.00 1.000 + CH2CY24PD 2 484.0 5.10 0.00 0.00 0.000 + CYC6H7 2 468.500 5.230 0.000 0.000 1.000 + CXCCXCCJ 2 386.2 5.489 0.4 0 1 + LINC6H7 2 485.857 5.328 0.000 0.000 0.000 !FLAMEMASTER C6H12 + CXCCXCC 2 386.2 5.489 0.4 0 1 + CH3CY24PD 2 484.0 5.10 0.00 0.00 0.000 + CYC5H7U1 2 484.0 5.10 0.00 0.00 0.000 + CXCCJCXC 2 386.2 5.489 0.4 0 1 + OXCJCXCCXC 2 485.857 5.328 0.000 0.000 0.000 + CJXCCXO 2 386.2 5.489 0.4 0 1 + OXCHOJ 2 386.2 5.489 0.4 0 1 + HCOHCO 2 386.2 5.489 0.4 0 1 + CPDOOH 2 484.0 5.10 0.00 0.00 0.000 + OXCCXCCXCJ 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 + CXOCCCJCXO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 + CXOCCXCJ 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 + OXCJCXCCCXO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 + CXOCCCJXO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 + CXOCCCXO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 + C14H14 2 676.5 6.31 0.00 20.00 1.000 + C14H13 2 676.5 6.31 0.00 20.00 1.000 + STYLBEN 2 676.5 6.31 0.00 20.00 1.000 + XYLENE 2 546.2 6.00 0.13 15.00 1.000 + IND 2 630.4 6.18 0.00 16.50 1.000 + NAPH 2 630.4 6.18 0.00 16.50 1.000 + CXOCCJCXO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1 + CXOCCXO 2 386.2 5.489 0.4 0 1 + CPDCXC 2 484.0 5.10 0.00 0.00 0.000 + DHCO2J 2 386.2 5.489 0.4 0 1 + FULVENYL 2 464.8 5.29 0.00 10.32 1.000 + CHDKO 2 386.2 5.489 0.4 0 1 + C6H5 2 412.300 5.349 0.000 0.000 1.000 + CPDJCH3 2 464.8 5.29 0.00 10.32 1.000 + C6H4CH3 2 495.300 5.680 0.000 0.000 1.000 + C6H5CJO 2 495.3 5.68 0.43 12.30 1.000 + YOC6JDO 2 495.3 5.68 0.43 12.30 1.000 + CXOCJCXO 2 386.2 5.489 0.4 0 1 + C6H5C2H5 2 523.600 5.960 0.000 0.000 1.000 + C6H5C2H4P 2 523.600 5.960 0.000 0.000 1.000 + C6H5C2H4S 2 523.600 5.960 0.000 0.000 1.000 + C12H10 2 676.5 6.31 0.00 20.00 1.000 + PHCCHPH 2 676.5 6.31 0.00 20.00 1.000 + O2C6H4CH3 2 546.2 6.00 0.13 15.00 1.000 + RODC6J(C)DO 2 546.2 6.00 0.13 15.00 1.000 + OCCXCCXCJC 2 437.3 6.168 0 0 1 + C5H4 2 386.2 5.489 0.4 0 1 + C5H3 1 408.000 5.200 0.000 0.000 1.000 + LC6H5 2 426.300 5.510 0.000 0.000 1.000 + C6H4 2 412.300 5.349 0.000 0.000 1.000 + CJCXCC#C 2 676.5 6.31 0.00 20.00 1.000 + CXCCXCCOH 2 676.5 6.31 0.00 20.00 1.000 + OC6H4CH2 2 676.5 6.31 0.00 20.00 1.000 + CR1 2 676.5 6.31 0.00 20.00 1.000 + CR2 2 676.5 6.31 0.00 20.00 1.000 + CR3 2 772.0 6.96 0.00 38.80 1.000 + CR4 2 837.5 7.28 0.00 0.00 0.000 + CR5 2 834.9 7.24 0.00 45.00 1.000 + C10H10 2 630.4 6.18 0.00 16.50 1.000 + C10H9 2 630.4 6.18 0.00 16.50 1.000 + C14H13OO 2 676.5 6.31 0.00 20.00 1.000 + C14H12OH 2 676.5 6.31 0.00 20.00 1.000 + C6H5C2H2 2 546.2 6.00 0.13 15.00 1.000 + PHENA 2 772.0 6.96 0.00 38.80 1.000 !Milano \ No newline at end of file