!!LLNL-MI-536371!AR 0 136.500 3.330 0.000 0.000 0.000RR 0 136.500 3.330 0.000 0.000 0.000AS 0 1045.500 4.580 0.000 0.000 0.000 ! MECASH 1 199.300 4.215 0.000 0.000 1.000 ! MECASH2 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 4.000C2O 1 232.400 3.828 0.000 0.000 1.000 ! *CN2 1 232.400 3.828 0.000 0.000 1.000 ! OISC2H 1 265.300 3.721 0.000 0.000 2.500 ! NMMC2H2 1 265.300 3.721 0.000 0.000 2.500 ! NMMC2H2OH 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 ! NMMC2H5 2 247.500 4.350 0.000 0.000 1.500 ! NMMC2H5OH 2 470.600 4.410 0.000 0.000 1.500 ! NMMCH3OCH3 2 395.0 4.037 1.3 0.0 1.0 ! sve,rpdCH3OCH2 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3CH3OCH2O2 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3CH3OCH2O2H 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3CH3OCH2O 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3O2CH2OCH2O2H 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3HO2CH2OCHO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3OCH2OCHO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3HOCH2OCO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3CH3OCHO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3CH3OCO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3CH2OCHO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3HOCH2O 2 470.600 4.410 0.000 0.000 1.500 ! WJPHOCH2O2 2 481.800 3.626 1.7 0.000 1.000 ! ch3ohHOCH2O2H 2 481.800 3.626 1.7 0.000 1.000 ! ch3ohOCH2O2H 2 481.800 3.626 1.7 0.000 1.000 ! ch3ohCH2O2H 2 481.800 3.626 0.000 0.000 1.000 ! CH3OOHC2H4O2H 2 470.600 4.410 0.000 0.000 1.500 ! WJPO2C2H4O2H 2 470.600 4.410 0.000 0.000 1.500 ! WJPC2H5O2 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 ! WJPC2H4O1,2 2 387.3 4.349 0.000 0.000 1.500 ! WJPC2H5O 2 470.600 4.410 0.000 0.000 1.500 ! NMMPC2H4OH 2 470.600 4.410 0.000 0.000 1.500 ! NMMSC2H4OH 2 470.600 4.410 0.000 0.000 1.500 ! NMMO2C2H4OH 2 523.2 5.664 1.7 0.0 1.0 ! WJPC2H4O1,2 2 387.3 4.349 0.000 0.000 1.500 ! WJPC2H6 2 247.500 4.350 0.000 0.000 1.500 ! NMMC2N 1 232.400 3.828 0.000 0.000 1.000 ! OISC2N2 1 349.000 4.361 0.000 0.000 1.000 ! OISC3H2 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 ! NMMC4H3 1 357.000 4.720 0.000 0.000 1.000 ! NMMC3H4O 2 443.200 4.120 0.000 0.000 1.000 ! NMMCHCHCHO 2 443.200 4.120 0.000 0.000 1.000 ! NMMHCCCHO 2 443.200 4.120 0.000 0.000 1.000 ! NMMHCCCO 2 443.200 4.120 0.000 0.000 1.000 ! NMMH2CCHCO 2 443.200 4.120 0.000 0.000 1.000 ! NMMCH3CCO 2 443.200 4.120 0.000 0.000 1.000 ! NMMCH3CHCO 2 443.200 4.120 0.000 0.000 1.000 ! NMMCH2CHCO 2 443.200 4.120 0.000 0.000 1.000 ! NMMC2H3CO 2 443.200 4.120 0.000 0.000 1.000 ! NMM!C2H5CHO 2 424.600 4.820 0.000 0.000 1.000 ! NMMCH2CH2CHO 2 424.600 4.820 0.000 0.000 1.000 ! NMMC2H5CO 2 424.600 4.820 0.000 0.000 1.000 ! NMMCH3COCH3 2 435.500 4.860 0.000 0.000 1.000 ! NMMCH3COCH2 2 435.500 4.860 0.000 0.000 1.000 ! NMMAC3H4 1 324.800 4.290 0.000 0.000 1.000 ! NMMC3H4-A 1 324.800 4.290 0.000 0.000 1.000 ! NMMPC3H4 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 ! NMMC3H6 2 307.800 4.140 0.000 0.000 1.000 ! NMMC3H6OH 2 487.900 4.820 0.000 0.000 1.000 ! NMMHOC3H6O2 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 ! NMMC3H51-2,3OOH 2 481.5 4.997 1.7 0.0 1.0 ! WJP, ANALOGY WITH 1-PROPANOLC3H52-1,3OOH 2 481.5 4.997 1.7 0.0 1.0 ! WJP, ANALOGY WITH 1-PROPANOLC3H51-2V3OOH 2 481.5 4.997 1.7 0.0 1.0 ! WJP, ANALOGY WITH 1-PROPANOLC3H52-1V3OOH 2 481.5 4.997 1.7 0.0 1.0 ! WJP, ANALOGY WITH 1-PROPANOLAC3H5OOH 2 481.5 4.997 1.7 0.0 1.0 ! WJP NC3H7OHC3H7 2 303.400 4.810 0.000 0.000 1.000 ! NMMCH3OCH3 2 395.0 4.037 1.3 0.0 1.0 ! SVE,RPDCH3OCH2 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3CH3OCH2O2 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3CH2OCH2O2H 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3CH3OCH2O2H 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3CH3OCH2OH 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3CH3OCH2O 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3CH3OCHO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3CH3OCO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3CH2OCHO 2 395.0 4.037 1.3 0.0 1.0 ! CH3OCH3C4H6 2 357.000 4.720 0.000 0.000 1.000 ! NMMIC3H7 2 303.400 4.810 0.000 0.000 1.000 ! NMMNC3H7 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 ! NMMC3H8 2 303.400 4.810 0.000 0.000 1.000 ! NMMC4H 1 357.000 4.720 0.000 0.000 1.000 ! NMMC4H2 1 357.000 4.720 0.000 0.000 1.000 ! NMMC4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! *CH3CHCCH 2 355.000 4.650 0.000 0.000 1.000 ! NMMIC4H7 2 355.000 4.650 0.000 0.000 1.000 ! NMMC4H7 2 355.000 4.650 0.000 0.000 1.000 ! NMMC4H71-1 2 355.000 4.650 0.000 0.000 1.000 ! NMMC4H71-2 2 355.000 4.650 0.000 0.000 1.000 ! NMMC4H71-3 2 355.000 4.650 0.000 0.000 1.000 ! NMMC4H72-2 2 355.000 4.650 0.000 0.000 1.000 ! NMMC4H71-4 2 355.000 4.650 0.000 0.000 1.000 ! C4H8 WJPC4H8 2 355.000 4.650 0.000 0.000 1.000 ! NMMC4H8-1 2 355.000 4.650 0.000 0.000 1.000 ! NMMC4H8-2 2 355.000 4.650 0.000 0.000 1.000 ! NMM!IC4H8 2 355.000 4.650 0.000 0.000 1.000 ! NMMPC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMMC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMMSC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMMTC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMMIC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMMPC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMMTC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMMSC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMMIC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMMPC4H9O2 2 496.000 5.200 0.000 0.000 1.000 ! WJPSC4H9O2 2 496.000 5.200 0.000 0.000 1.000 ! WJPPC4H9O2H 2 496.000 5.200 0.000 0.000 1.000 ! WJPSC4H9O2H 2 496.000 5.200 0.000 0.000 1.000 ! WJPC4H8OH-1 2 496.000 5.200 0.000 0.000 1.000 ! NMMSC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMMIC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMMC4H8OH-2 2 496.000 5.200 0.000 0.000 1.000 ! NMMIC4H8OH 2 496.000 5.200 0.000 0.000 1.000 ! NMMO2C4H8OH-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 ! WJPC4H8O1-3 2 496.000 5.200 0.000 0.000 1.000 ! WJPC4H8O1-4 2 496.000 5.200 0.000 0.000 1.000 ! WJPC4H8O2-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP!IC4H7OH 2 496.000 5.200 0.000 0.000 1.000 ! NMMO2C4H8OH-1 2 496.000 5.200 0.000 0.000 1.000 ! WJPO2C4H8OH-2 2 496.000 5.200 0.000 0.000 1.000 ! WJPC4H8OOH1-1 2 496.000 5.200 0.000 0.000 1.000 ! WJPC4H8OOH2-2 2 496.000 5.200 0.000 0.000 1.000 ! WJPC4H8OOH1-2 2 496.000 5.200 0.000 0.000 1.000 ! WJPC4H8OOH1-3 2 496.000 5.200 0.000 0.000 1.000 ! WJPC4H8OOH1-4 2 496.000 5.200 0.000 0.000 1.000 ! WJPC4H8OOH2-1 2 496.000 5.200 0.000 0.000 1.000 ! WJPC4H8OOH2-3 2 496.000 5.200 0.000 0.000 1.000 ! WJPC4H8OOH2-4 2 496.000 5.200 0.000 0.000 1.000 ! WJPTIC4H7Q2-I 2 600.078 6.009 0.000 0.000 0.000 ! TC4H8OOH-IO2 MMIIC4H7Q2-T 2 600.078 6.009 0.000 0.000 0.000 ! TC4H8OOH-IO2 MMIIC4H7Q2-I 2 600.078 6.009 0.000 0.000 0.000 ! TC4H8OOH-IO2 MMC4H8OOH1-2O2 2 496.000 5.200 0.000 0.000 1.000 ! WJPC4H8OOH1-3O2 2 496.000 5.200 0.000 0.000 1.000 ! WJPC4H8OOH1-4O2 2 496.000 5.200 0.000 0.000 1.000 ! WJPC4H8OOH2-1O2 2 496.000 5.200 0.000 0.000 1.000 ! WJPC4H8OOH2-3O2 2 496.000 5.200 0.000 0.000 1.000 ! WJPC4H8OOH2-4O2 2 496.000 5.200 0.000 0.000 1.000 ! WJPIO2C4H8OH 2 496.000 5.200 0.000 0.000 1.000 ! *C4H7O 2 496.000 5.200 0.000 0.000 1.000 ! NMMIC4H7O 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 ! NMMC5H2 1 408.000 5.200 0.000 0.000 1.000 ! NMMC5H3 1 408.000 5.200 0.000 0.000 1.000 ! NMMC5H5 1 408.000 5.200 0.000 0.000 1.000 ! NMMC5H6 1 408.000 5.200 0.000 0.000 1.000 ! NMMC5H7 2 408.000 5.200 0.000 0.000 1.000 ! NMMCYC5H7 2 408.000 5.200 0.000 0.000 1.000 !C5H8 2 408.000 5.200 0.000 0.000 1.000 ! NMMC5H81-3 2 408.000 5.200 0.000 0.000 1.000 ! NMMC6H2 1 408.000 5.200 0.000 0.000 1.000 ! NMMC6H4 2 412.300 5.349 0.000 0.000 1.000 ! JAMC6H5 2 412.300 5.349 0.000 0.000 1.000 ! JAMC6H5(L) 2 412.300 5.349 0.000 0.000 1.000 ! JAMC6H5OH 2 450.000 5.500 0.000 0.000 1.000 ! NMMC6H5O 2 450.000 5.500 0.000 0.000 1.000 ! JAMOKETPHNL 2 450.000 5.500 0.000 0.000 1.000 !C6H4O2 2 450.000 5.500 0.000 0.000 1.000C5H4O 2 450.000 5.500 0.000 0.000 1.000 ! NMMC5H4OH 2 450.000 5.500 0.000 0.000 1.000 ! NMMC5H5O 2 450.000 5.500 0.000 0.000 1.000 ! NMMC5H5OH 2 450.000 5.500 0.000 0.000 1.000 ! NMM C6H5C2H 2 468.500 5.230 0.000 0.000 1.000 ! NMMLC6H5 2 426.300 5.510 0.000 0.000 1.000LC3H3C3H2 2 426.300 5.510 0.000 0.000 1.000 LC3H4C3H2 2 426.300 5.510 0.000 0.000 1.000LC3H3C3H3 2 426.300 5.510 0.000 0.000 1.000C6H6 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 ! NMMCYC6H8 2 468.500 5.230 0.000 0.000 1.000 ! NMMC6H5CH2 2 495.300 5.680 0.000 0.000 1.000 ! NMMC6H5CH3 2 495.300 5.680 0.430 12.30 1.000 ! NMMC6H4CH3 2 495.300 5.680 0.000 0.000 1.000 ! NMMCH3C6H4 2 495.300 5.680 0.000 0.000 1.000 ! NMMC6H5CO 2 622.400 5.530 0.000 0.000 1.000 ! NMMC6H5CHO 2 622.400 5.530 0.000 0.000 1.000 ! NMMC6H5CH2OH 2 622.400 5.530 0.000 0.000 1.000 ! NMMOC6H4CH3 2 621.100 5.640 0.000 0.000 1.000 ! NMMHOC6H4CH3 2 621.100 5.640 0.000 0.000 1.000 ! NMMXYLYLENE 2 523.600 6.182 0.000 0.000 1.000XYLYLRAD 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 1.000ACH3C2H5 2 523.600 5.960 0.000 0.000 1.000ACH2RC2H3 2 523.600 5.960 0.000 0.000 1.000ACH3CH3 2 523.600 5.960 0.000 0.000 1.000 !ACH3RCH2 2 523.600 5.960 0.000 0.000 1.000C6H9 2 426.300 5.510 0.000 0.000 1.000 ! NMMC6H10 2 426.300 5.510 0.000 0.000 1.000 ! NMMC8H14 2 494.000 6.170 0.000 0.000 1.000 ! NMMC8H16-C 2 538.1 6.112 0.0 0.0 1.0 ! TCPCC8H16-1-5 2 511.5 6.297 0.0 0.0 1.0 ! TCPCIC8H14 2 494.000 6.170 0.000 0.000 1.000 ! NMMC6H5C2H3 2 546.200 6.000 0.130 15.00 1.000 ! NMMC6H5CHCH 2 546.200 6.000 0.000 0.000 1.000 ! NMMC6H5CCH2 2 546.200 6.000 0.000 0.000 1.000C6H5C2H 2 534.300 5.710 0.770 0.000 1.000 ! NMMC6H5C2 2 534.300 5.710 0.000 0.000 1.000 ! NMMC6H4C2H3 2 546.200 6.000 0.000 0.000 1.000 ! NMMC6H4C2H 2 534.300 5.710 0.000 0.000 1.000 ! NMMAAC2H5 2 695.000 6.530 0.000 0.000 1.000AAC2H3 2 689.800 6.500 0.000 0.000 1.000AARCCH2 2 689.800 6.500 0.000 0.000 1.000AACCH 2 689.800 6.500 0.000 0.000 1.000ARACCH 2 689.800 6.500 0.000 0.000 1.000ARAC2H3 2 687.200 6.490 0.000 0.000 1.000C6H5CCO 2 588.200 5.940 0.000 0.000 1.0001C10H7 2 630.400 6.180 0.000 0.000 1.000 ! NMMC10H7O 2 630.400 6.180 0.000 0.000 1.000 ! NMM AC2H3C2H5 2 630.400 6.180 0.000 0.000 1.000AC2H3C2H3 2 630.400 6.180 0.000 0.000 1.000C10H8 2 630.400 6.180 0.000 16.50 1.000 ! NMMC10H9 2 630.400 6.180 0.000 0.000 1.000 ! NMMC10H10 2 630.400 6.180 0.000 0.000 1.000 ! NMMC10H7CH2 2 660.00 6.350 0.000 0.000 1.000 ! NMMAACH3CH2 2 660.0 6.350 0.000 0.000 1.000C10H7OH 2 663.45 6.362 0.000 0.000 1.000C10H7CH3 2 660.0 6.350 0.000 0.000 1.000 ! NMM FLRNTHN 2 812.3 7.170 0.000 0.000 1.000 ! NMMACEPHEN 2 812.3 7.170 0.000 0.000 1.000ANTHRACN 2 772.0 6.960 0.000 25.40 1.000CH3INDENE 2 625.0 6.150 0.000 0.000 1.000CH3INDENYL 2 625.0 6.150 0.000 0.000 1.000AAACH3 2 783.9 6.995 0.000 0.000 1.000P1HENANOL 2 783.9 6.995 0.000 0.000 1.000P5HENANOL 2 783.9 6.995 0.000 0.000 1.000P1HANOXY 2 783.9 6.995 0.000 0.000 1.000P5HANOXY 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 1.000PHNTHRN 2 772.0 6.960 0.000 38.80 1.000PENTANAPH 2 772.0 6.960 0.000 0.000 1.000PENAPRAD 2 772.0 6.960 0.000 0.000 1.000 P1HNTHRNYL 2 772.0 6.960 0.000 38.80 1.000 ! NMMP5HNTHRNYL 2 772.0 6.960 0.000 38.80 1.000PYRENE 2 834.9 7.240 0.000 0.000 1.000 ! NMMCY5PYREN 2 862.0 7.382 0.000 0.000 1.000H4PENTDEF 2 834.9 7.240 0.000 0.000 1.000H4PDFRAD 2 834.9 7.240 0.000 0.000 1.000PYRENYL 2 834.9 7.240 0.000 0.000 1.000 ! NMMDHPYRENE 2 834.9 7.240 0.000 0.000 1.000BENZOAP 2 832.5 7.550 1.400 0.000 1.000 ! NMMSMILEY 2 832.5 7.550 0.000 0.000 1.000BENZOGHI 2 832.5 7.550 0.000 0.000 1.000CPENTACD 2 832.5 7.550 0.000 0.000 1.000ACEC10H8 2 695.4 6.760 0.000 0.000 1.000 ! NMMACEC10H7 2 695.4 6.760 0.000 0.000 1.000INDENE 2 588.6 5.960 0.650 0.000 1.000 ! NMMINDENYL 2 588.6 5.960 0.000 0.000 1.000 ! NMMCH3NDENE 2 588.6 5.960 0.000 0.000 1.000 ! NMMCH3NDNYL 2 588.6 5.960 0.000 0.000 1.000 ! NMMCH3FLRNE 2 712.6 6.890 0.000 0.000 1.000CH3FLRNL 2 712.6 6.890 0.000 0.000 1.000FLRENE 2 712.6 6.890 0.000 0.000 1.000FLRNYLP 2 712.6 6.890 0.000 0.000 1.000FLRNYLA 2 712.6 6.890 0.000 0.000 1.000CH2FLRNE 2 712.6 6.890 0.000 0.000 1.000 C6H5C5H5 2 783.800 6.640 0.000 0.000 1.000C6H5C5H4 2 783.800 6.640 0.000 0.000 1.000BIBENZYL 2 783.800 6.640 0.000 0.000 1.000 ! NMMSTILBENE 2 772.0 6.960 0.000 0.000 1.000 ! NMMSTILBNRD 2 772.0 6.960 0.000 0.000 1.000 ! NMM ANTHRACN 2 772.0 6.960 0.000 0.000 1.000 ! NMMDHANTHRN 2 772.0 6.960 0.000 0.000 1.000 OBZYLTOL 2 772.0 6.960 0.000 0.000 1.000OBZYLTLR 2 772.0 6.960 0.000 0.000 1.000DMDP 2 712.6 6.890 0.000 0.000 1.000DMDPRD 2 712.6 6.890 0.000 0.000 1.000CH 1 80.000 2.750 0.000 0.000 0.000CH2 1 144.000 3.800 0.000 0.000 0.000SCH2 1 144.000 3.800 0.000 0.000 0.000CH2(S) 1 144.000 3.800 0.000 0.000 0.000CH2CHCCH 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 1.000CH3CHCCH2 2 357.100 4.720 0.000 0.000 1.000 CH2CH2CCH 2 373.700 4.790 0.000 0.000 1.000 ! NMMCH2CHCH2 2 316.000 4.220 0.000 0.000 1.000 ! NMM AC3H5 2 316.000 4.220 0.000 0.000 1.000C3H5-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 2.000C2H3O1,2 2 436.000 3.970 0.000 0.000 2.000 ! WJP SAME AS CH2COC2H3O1-2 2 436.000 3.970 0.000 0.000 2.000 ! WJP SAME AS CH2COC2H3OOH 2 428.8 4.958 2.9 0.0 1.0 ! WJP: C2H3CHOC2H4O1-2 2 436.000 3.970 0.000 0.000 2.000 ! WJP SAME AS CH2COCH2O 2 498.000 3.590 0.000 0.000 2.000OCHO 2 498.000 3.590 0.000 0.000 2.000 ! WJPHCOH 2 498.000 3.590 0.000 0.000 1.000H2CO 2 498.000 3.590 0.000 0.000 2.000CH2OH 2 417.000 3.690 1.700 0.000 2.000CH2HCO 2 436.000 3.970 0.000 0.000 2.000CH2CHO 2 436.000 3.970 0.000 0.000 2.000CHOCHO 1 440.200 4.010 0.000 0.000 2.000 ! NMMCHOCO 1 440.200 4.010 0.000 0.000 2.000 ! NMMHCO2H 2 481.800 3.626 1.7 0.000 1.000 ! CH3OHCH3 1 144.000 3.800 0.000 0.000 0.000CH3CC 2 252.000 4.760 0.000 0.000 1.000 ! JAMCH3CHCCH 2 373.700 4.790 0.000 0.000 1.000 ! NMMCH3CCCH2 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 1.000C3H5-S 2 316.000 4.220 0.000 0.000 1.000CH3CH2CCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM CH3HCO 2 436.000 3.970 0.000 0.000 2.000CH3CHO 2 436.000 3.970 0.000 0.000 2.000HOCHO 2 436.000 3.970 0.000 0.000 2.000 ! WJPCH3CO 2 436.000 3.970 0.000 0.000 2.000CH3CO2 2 436.000 3.970 0.000 0.000 2.000 ! WJPCH3CO3 2 436.000 3.970 0.000 0.000 2.000 ! WJPCH3CO3H 2 436.000 3.970 0.000 0.000 2.000 ! WJPHO2CHO 2 436.000 3.970 0.000 0.000 2.000 ! WJPO2CHO 2 436.000 3.970 0.000 0.000 2.000 ! WJPCH3O 2 417.000 3.690 1.700 0.000 2.000CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVECH3O2 2 481.800 3.626 0.000 0.000 1.000 ! WJPCH3O2H 2 481.800 3.626 0.000 0.000 1.000 ! WJPCH4 2 141.400 3.746 0.000 2.600 13.000CH4O 2 417.000 3.690 1.700 0.000 2.000CN 1 75.000 3.856 0.000 0.000 1.000 ! OISCNC 1 232.400 3.828 0.000 0.000 1.000 ! OISCNN 1 232.400 3.828 0.000 0.000 1.000 ! OISCO 1 98.100 3.650 0.000 1.950 1.800CO2 1 244.000 3.763 0.000 2.650 2.100F 0 80.000 2.750 0.000 0.000 0.000F2 1 125.700 3.301 0.000 1.600 3.800H 0 145.000 2.050 0.000 0.000 0.000GAH 1 335.500 4.240 0.000 0.000 1.000 ! MECH2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAMH2 1 38.000 2.920 0.000 0.790 280.000H2CCC 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 ! JAMH2CCCCH 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 ! NMMH2CN 1 569.000 3.630 0.000 0.000 1.000 ! OS/JMH2NO 2 116.700 3.492 0.000 0.000 1.000 ! JAMH2O 2 572.400 2.605 1.844 0.000 4.000H2O2 2 107.400 3.458 0.000 0.000 3.800H2S 2 301.000 3.600 0.000 0.000 1.000 ! OISHC2N2 1 349.000 4.361 0.000 0.000 1.000 ! OISHCCHCCH 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 2.000HCCCHCCH 1 408.000 5.200 0.000 0.000 1.000 ! NMMHCN 1 569.000 3.630 0.000 0.000 1.000 ! OISHCO 2 498.000 3.590 0.000 0.000 0.000HCO+ 1 498.000 3.590 0.000 0.000 0.000HE 0 10.200 2.576 0.000 0.000 0.000 ! *HF 1 330.000 3.148 1.920 2.460 1.000 ! SV/MECHF0 1 352.000 2.490 1.730 0.000 5.000HF1 1 352.000 2.490 1.730 0.000 5.000HF2 1 352.000 2.490 1.730 0.000 5.000HF3 1 352.000 2.490 1.730 0.000 5.000HF4 1 352.000 2.490 1.730 0.000 5.000HF5 1 352.000 2.490 1.730 0.000 5.000HF6 1 352.000 2.490 1.730 0.000 5.000HF7 1 352.000 2.490 1.730 0.000 5.000HF8 1 352.000 2.490 1.730 0.000 5.000HCNO 2 232.400 3.828 0.000 0.000 1.000 ! JAMHOCN 2 232.400 3.828 0.000 0.000 1.000 ! JAMHNCO 2 232.400 3.828 0.000 0.000 1.000 ! OISHNNO 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 ! JAMHO2 2 107.400 3.458 0.000 0.000 1.000 ! *HSO2 2 252.000 4.290 0.000 0.000 1.000 ! OISN 0 71.400 3.298 0.000 0.000 0.000 ! *N2 1 97.530 3.621 0.000 1.760 4.000N2H2 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 1.500N2O 1 232.400 3.828 0.000 0.000 1.000 ! *NCN 1 232.400 3.828 0.000 0.000 1.000 ! OISNCO 1 232.400 3.828 0.000 0.000 1.000 ! OISNH 1 80.000 2.650 0.000 0.000 4.000NH2 2 80.000 2.650 0.000 2.260 4.000NH3 2 481.000 2.920 1.470 0.000 10.000NNH 2 71.400 3.798 0.000 0.000 1.000 ! *NO 1 97.530 3.621 0.000 1.760 4.000NCNO 2 232.400 3.828 0.000 0.000 1.000 ! OISNO2 2 200.000 3.500 0.000 0.000 1.000 ! *O 0 80.000 2.750 0.000 0.000 0.000O2 1 107.400 3.458 0.000 1.600 3.800O3 2 180.000 4.100 0.000 0.000 2.000OH 1 80.000 2.750 0.000 0.000 0.000S 0 847.000 3.839 0.000 0.000 0.000 ! OISS2 1 847.000 3.900 0.000 0.000 1.000 ! OISSH 1 847.000 3.900 0.000 0.000 1.000 ! OISSO 1 301.000 3.993 0.000 0.000 1.000 ! OISSO2 2 252.000 4.290 0.000 0.000 1.000 ! OISSO3 2 378.400 4.175 0.000 0.000 1.000 ! OISSIH4 2 207.6 4.084 0.000 0.000 1.000 ! MECSIH3 2 170.3 3.943 0.000 0.000 1.000 ! MECSIH2 2 133.1 3.803 0.000 0.000 1.000 ! MECSIH 1 95.8 3.662 0.000 0.000 1.000 ! MECSI 0 3036. 2.910 0.000 0.000 0.000 ! MECSI2H6 2 301.3 4.828 0.000 0.000 1.000 ! MECSI2H5 2 306.9 4.717 0.000 0.000 1.000 ! MECSI2H4 2 312.6 4.601 0.000 0.000 1.000 ! MECSI2H3 2 318.2 4.494 0.000 0.000 1.000 ! MECSI2H2 2 323.8 4.383 0.000 0.000 1.000 ! MECSI2 1 3036. 3.280 0.000 0.000 1.000 ! MECSI3 2 3036. 3.550 0.000 0.000 1.000 ! MECSIF3 2 309.6 4.359 0.000 0.000 1.000 ! MECSIF3NH2 2 231.0 4.975 0.000 0.000 1.000 ! MECSIF4 2 171.9 4.880 0.000 0.000 1.000 ! SVESIHF3 2 180.8 4.681 0.000 0.000 1.000 ! MECH2SISIH2 2 312.6 4.601 0.000 0.000 1.000 ! MECH3SISIH 2 312.6 4.601 0.000 0.000 1.000 ! MECSI3H8 2 331.2 5.562 0.000 0.000 1.000 ! MECASH3 2 259.8 4.145 0.000 0.000 1.000 ! MECAS2 1 1045.5 5.510 0.000 0.000 1.000 ! MECGAME3 2 378.2 5.52 0.000 0.000 1.000 ! MECGAME2 2 675.8 5.22 0.000 0.000 1.000 ! MECGAME 2 972.7 4.92 0.000 0.000 1.000 ! MECGA 0 2961.8 4.62 0.000 0.000 0.000 ! MECK 0 850. 4.25 0.000 0.000 1.000 ! SINGHKOH 2 1213. 4.52 0.000 0.000 1.000 ! SINGHKO2 2 1213. 4.69 0.000 0.000 1.000 ! SINGHKH 1 93.3 3.542 0.000 0.000 1.000 ! SINGHK+ 0 850. 4.25 0.000 0.000 1.000 ! SINGHE 0 850. 425. 0.000 0.000 1.000 ! SINGHKCL 1 1989. 4.186 0.000 0.000 1.000 ! SINGHCL 0 130.8 3.613 0.000 0.000 1.000 ! SINGHCL- 0 130.8 3.613 0.000 0.000 1.000 ! SINGHHCL 1 344.7 3.339 1.084 0.000 1.000 ! SINGHKO 1 383.0 3.812 0.000 0.000 1.000 ! SINGHNC10H22 2 540.0 7.085 0.0 0.0 1.0 ! TCPCNC10H22O 2 600.6 7.229 1.8 0.0 1.0 ! TCPC335C10H22 2 522.0 6.873 0.0 0.0 1.0 ! WJP2255C10H22 2 497.3 6.899 0.0 0.0 1.0 ! WJPIC8H18 2 458.5 6.414 0.0 0.0 1.0 ! WJPAC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJPBC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJPCC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJPDC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP1C8H17OH 2 581.3 6.506 2.0 0.0 1.0 ! TCPCAC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJPBC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJPCC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJPDC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP1C8H16 2 485.6 6.440 0.3 0.0 1.0 ! WJPIC8H16 2 485.6 6.440 0.3 0.0 1.0 ! WJPJC8H16 2 485.6 6.440 0.3 0.0 1.0 ! WJPIC8H15 2 485.6 6.440 0.3 0.0 1.0 ! WJPIC8H14 2 485.6 6.440 0.3 0.0 1.0 ! WJPNC7H16 2 459.6 6.253 0.0 0.0 1.0 ! TCPCC7H15-1 2 459.6 6.253 0.0 0.0 1.0 ! WJPC7H15-2 2 459.6 6.253 0.0 0.0 1.0 ! WJPC7H15-3 2 459.6 6.253 0.0 0.0 1.0 ! WJPC7H15-4 2 459.6 6.253 0.0 0.0 1.0 ! WJPNEOC7H16 2 437.3 6.168 0.0 0.0 1.0 ! WJPC7H162-4 2 437.3 6.168 0.0 0.0 1.0 ! WJP2-4C7H16 2 437.3 6.168 0.0 0.0 1.0 ! WJPQC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJPPC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJPOC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJPNC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJPXC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJPYC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJPZC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJPC7H14OH-1 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH MMC7H14OH-2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH MMC7H14OH-3 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH MM1C7H15OH 2 561.0 6.317 1.7 0.0 1.0 ! TCPCC7H15O-1 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H15O-2 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H15O-3 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H15O-4 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H15O2-1 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H15O2-2 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H15O2-3 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H15O2-4 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H15O2H-1 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H15O2H-2 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H15O2H-3 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H15O2H-4 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH1-2 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH1-3 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH1-4 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH1-5 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH2-1 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH2-3 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH2-4 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH2-5 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH2-6 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH3-1 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH3-2 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH3-4 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH3-5 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH3-6 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH3-7 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH4-1 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH4-2 2 561.0 6.317 1.7 0.0 1.0 ! WJPC7H14OOH4-3 2 561.0 6.317 1.7 0.0 1.0 ! WJPO2C7H14OH-1 2 677.149 6.436 0.000 0.000 0.000 ! C6H12OOH3-6O2 MMO2C7H14OH-2 2 677.149 6.436 0.000 0.000 0.000 ! C6H12OOH3-6O2 MMO2C7H14OH-3 2 677.149 6.436 0.000 0.000 0.000 ! C6H12OOH3-6O2 MMC7H14OOH1-2O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH1-3O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH1-4O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH1-5O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH2-1O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH2-3O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH2-4O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH2-5O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH2-6O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH3-1O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH3-2O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH3-4O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH3-5O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH3-6O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH3-7O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH4-1O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH4-2O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14OOH4-3O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJPC7H14O1-2 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 WJPNC7KET13 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPNC7KET14 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPNC7KET15 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPNC7KET21 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPNC7KET23 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPNC7KET24 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPNC7KET25 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPNC7KET26 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPNC7KET31 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPNC7KET32 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPNC7KET34 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPNC7KET35 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPNC7KET36 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPNC7KET37 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPNC7KET41 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPNC7KET42 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPNC7KET43 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJPC7H13O1-3 2 561.0 6.317 1.7 0.0 1.0 ! C7H15O-1 MMC7H13O2-4 2 561.0 6.317 1.7 0.0 1.0 ! C7H15O-1 MMC7H13O3-5 2 561.0 6.317 1.7 0.0 1.0 ! C7H15O-1 MMQC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJPPC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJPOC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJPNC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJPXC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJPYC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJPZC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP1C7H14 2 457.8 6.173 0.3 0.0 1.0 ! TCPCC7H14-1 2 457.8 6.173 0.3 0.0 1.0 ! TCPCC7H14-2 2 457.8 6.173 0.3 0.0 1.0 ! WJPC7H14-3 2 457.8 6.173 0.3 0.0 1.0 ! WJPC7H13 2 457.8 6.173 0.3 0.0 1.0 ! WJPC7H131-3 2 457.8 6.173 0.3 0.0 1.0 ! WJPC7H131-4 2 457.8 6.173 0.3 0.0 1.0 ! WJPC7H131-5 2 457.8 6.173 0.3 0.0 1.0 ! WJPC7H131-6 2 457.8 6.173 0.3 0.0 1.0 ! WJPC7H131-7 2 457.8 6.173 0.3 0.0 1.0 ! WJPC7H132-4 2 457.8 6.173 0.3 0.0 1.0 ! WJPC7H132-5 2 457.8 6.173 0.3 0.0 1.0 ! WJPC7H132-6 2 457.8 6.173 0.3 0.0 1.0 ! WJPC7H132-7 2 457.8 6.173 0.3 0.0 1.0 ! WJPC7H133-1 2 457.8 6.173 0.3 0.0 1.0 ! WJPC7H133-5 2 457.8 6.173 0.3 0.0 1.0 ! WJPC7H133-6 2 457.8 6.173 0.3 0.0 1.0 ! WJPC7H133-7 2 457.8 6.173 0.3 0.0 1.0 ! WJPIBC7H14 2 439.2 6.151 0.0 0.0 1.0 ! TCPCO-C7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJPC7H14-1 2 457.8 6.173 0.3 0.0 1.0 ! WJPIBC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJPOC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJPPC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJPXC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP3-C6H14 2 422.5 5.870 0.0 0.0 1.0 ! WJPYC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJPPC7H13 2 439.2 6.151 0.0 0.0 1.0 ! WJPXC7H13 2 439.2 6.151 0.0 0.0 1.0 ! WJPNC6H14 2 427.4 5.946 0.0 0.0 1.0 ! WJPNEOC6H14 2 406.1 5.842 0.0 0.0 1.0 ! WJPXC6H14 2 416.7 5.852 0.0 0.0 1.0 ! WJP3-C6H14 2 422.5 5.870 0.0 0.0 1.0 ! WJPIC6H14 2 422.5 5.870 0.0 0.0 1.0 ! WJPC2H5COC3H7-N 2 498.6 6.009 2.0 0.0 1.0 ! TCPCFC6H13 2 406.1 5.842 0.0 0.0 1.0 ! WJPGC6H13 2 406.1 5.842 0.0 0.0 1.0 ! WJPHC6H13 2 406.1 5.842 0.0 0.0 1.0 ! WJPAC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJPBC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJPCC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJPC-C6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJPDC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJPEC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP1C6H13OH 2 541.5 5.674 1.8 0.0 1.0 ! TCPCC6H12OH-1 2 541.5 5.674 1.8 0.0 1.0 ! C6H13OH MMC6H12OH-2 2 541.5 5.674 1.8 0.0 1.0 ! C6H13OH MMC6H12OH-3 2 541.5 5.674 1.8 0.0 1.0 ! C6H13OH MMFC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJPGC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJPHC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJPAC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJPBC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJPC-C6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJPDC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJPEC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJPNEOC6H12 2 397.9 5.767 0.0 0.0 1.0 ! WJPAC6H13O2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHBC6H13O2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHCC6H13O2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHDC6H13O2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHEC6H13O2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHAC6H13O2H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHBC6H13O2H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHCC6H13O2H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHDC6H13O2H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHEC6H13O2H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHAC6H12OOH-A 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHAC6H12OOH-B 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHAC6H12OOH-C 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHAC6H12OOH-D 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHAC6H12OOH-E 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHBC6H12OOH-A 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHBC6H12OOH-C 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHBC6H12OOH-D 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHBC6H12OOH-E 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHCC6H12OOH-A 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHCC6H12OOH-B 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHCC6H12OOH-D 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHCC6H12OOH-E 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHDC6H12OOH-A 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHDC6H12OOH-B 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHDC6H12OOH-C 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHDC6H12OOH-E 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHEC6H12OOH-A 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHEC6H12OOH-B 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHEC6H12OOH-C 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHEC6H12OOH-D 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHA-AC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHA-BC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHA-CC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHA-DC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHA-EC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHB-CC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHB-DC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHB-EC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHC-DC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHC-EC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHD-EC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHAC6H12OOH-AO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHAC6H12OOH-BO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHAC6H12OOH-CO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHAC6H12OOH-DO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHAC6H12OOH-EO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHBC6H12OOH-AO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHBC6H12OOH-CO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHBC6H12OOH-DO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHBC6H12OOH-EO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHCC6H12OOH-AO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHCC6H12OOH-BO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHCC6H12OOH-DO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHCC6H12OOH-EO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHDC6H12OOH-AO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHDC6H12OOH-BO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHDC6H12OOH-CO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHDC6H12OOH-EO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHAC6H12OOH-AO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHAC6H12OOH-BO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHAC6H12OOH-CO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHAC6H12OOH-DO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHAC6H12OOH-EO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHEC6H12OOH-AO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHEC6H12OOH-BO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHEC6H12OOH-CO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHEC6H12OOH-DO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETAA 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETAB 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETAC 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETAD 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETAE 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETCA 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETCB 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETCD 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETCE 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETDA 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETDB 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETDC 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETDE 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETEA 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETEB 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETEC 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHIC6KETED 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHNC4H9CHO-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHONC4H9CO-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHOC4H8CHO1-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHOC4H8CHO2-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHOC4H8CHO3-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHOC4H8CHO4-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHOIC4H9CHO 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHOIC4H9CO 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHOIC3H6CH2CHO 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHOTC3H6CH2CHO 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHOIC3H7CHCHO 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHOIC5H11CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPIC5H11CO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPAC5H10CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPBC5H10CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPCC5H10CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPDC5H10CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPC4H7CHO1-4 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHOC4H7CO1-4 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHOC4H6CHO1-43 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHOC4H6CHO1-44 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHOC4H7CHO2-1 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHOC4H7CO2-1 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHOC4H6CHO2-11 2 476.0 5.778 2.6 0.0 1.0 ! WJP, NC4H9CHONC5H11CHO-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPNC5H11CO-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPC5H10CHO1-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPC5H10CHO2-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPC5H10CHO3-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPC5H10CHO4-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPC5H10CHO5-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPNC4H9COCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, TCPC, POLING, 5TH EDITION, METHYL BUTYL KETONEIC4H9COCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3IC4H9COCH2 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3IC3H6CH2COCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3IC3H7CHCOCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3TC3H6CH2COCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3FC6H13O2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHGC6H13O2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHHC6H13O2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHFC6H13O2H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHGC6H13O2H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHHC6H13O2H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHFC6H12OOH-F 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHFC6H12OOH-G 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHFC6H12OOH-H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHGC6H12OOH-F 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHGC6H12OOH-H 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHHC6H12OOH-F 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHHC6H12OOH-G 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHFC6H12OOH-FO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHFC6H12OOH-GO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHFC6H12OOH-HO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHGC6H12OOH-FO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHGC6H12OOH-HO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHHC6H12OOH-FO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHHC6H12OOH-GO2 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHF-FC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHF-GC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHF-HC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHG-HC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHG-HC6H12O 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHNEOC6KETFF 2 397.9 5.767 0.0 0.0 1.0 ! WJP, NEOC6H12NEOC6KETFG 2 397.9 5.767 0.0 0.0 1.0 ! WJP, NEOC6H12NEOC6KETFH 2 397.9 5.767 0.0 0.0 1.0 ! WJP, NEOC6H12NEOC6KETGF 2 397.9 5.767 0.0 0.0 1.0 ! WJP, NEOC6H12NEOC6KETGH 2 397.9 5.767 0.0 0.0 1.0 ! WJP, NEOC6H12NEOC6KETHF 2 397.9 5.767 0.0 0.0 1.0 ! WJP, NEOC6H12NEOC6KETHG 2 397.9 5.767 0.0 0.0 1.0 ! WJP, NEOC6H12TC4H9CHO 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHOTC4H9CO 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHONEOC5H11CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPNEOC5H11CO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPTC4H9CHCHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPTC4H8CH2CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPIC4H7CHO 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHOIC4H7CO 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHOAC3H4CH2CHO 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHOIC3H5CHCHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPIC5H11CHO-B 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPIC5H11CO-B 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPIC5H10CHO-BA 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPIC5H10CHO-BC 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPIC5H10CHO-BD 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPC4H7CHO1-2 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHOC4H7CO1-2 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHOC4H6CHO1-23 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHOC4H6CHO1-24 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHOC4H7CHO2-2 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHOC4H7CO2-2 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHOC4H6CHO2-21 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHOC4H6CHO2-24 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHOCH2CCHCH3 2 357.0 4.720 0.0 0.0 1.0 ! C4H6TC4H9COCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3TC4H9COCH2 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3TC4H8COCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3CH2CCHO 2 428.8 4.958 2.9 0.0 1.0 ! C2H3CHOXC7H15O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1YC7H15O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1ZC7H15O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1XC7H15O2H 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1YC7H15O2H 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1ZC7H15O2H 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1XC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1YC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1ZC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1XC7H14OOH-X1 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1XC7H14OOH-Y1 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1XC7H14OOH-Z 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1XC7H14OOH-Y2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1XC7H14OOH-X2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1YC7H14OOH-X1 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1YC7H14OOH-Z 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1YC7H14OOH-Y2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1YC7H14OOH-X2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1ZC7H14OOH-X 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1ZC7H14OOH-Y 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1XC7H14OOH-X1O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1XC7H14OOH-Y1O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1XC7H14OOH-ZO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1XC7H14OOH-Y2O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1XC7H14OOH-X2O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1YC7H14OOH-X1O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1YC7H14OOH-ZO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1YC7H14OOH-Y2O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1YC7H14OOH-X2O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1ZC7H14OOH-XO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1ZC7H14OOH-YO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1X-X1C7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1X-X2C7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1X-Y1C7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1X-Y2C7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1X-ZC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1Y-YC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1Y-ZC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1Y-ZC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1C7KET24XX1 2 435.9 5.807 0.0 0.0 1.0 ! WJPC7KET24XY1 2 435.9 5.807 0.0 0.0 1.0 ! WJPC7KET24XZ 2 435.9 5.807 0.0 0.0 1.0 ! WJPC7KET24XY2 2 435.9 5.807 0.0 0.0 1.0 ! WJPC7KET24XX2 2 435.9 5.807 0.0 0.0 1.0 ! WJPC7KET24ZX 2 435.9 5.807 0.0 0.0 1.0 ! WJPC7KET24ZY 2 435.9 5.807 0.0 0.0 1.0 ! WJPNC7H15O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1OC7H15O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1PC7H15O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1QC7H15O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NC7H15O2H 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1OC7H15O2H 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1PC7H15O2H 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1QC7H15O2H 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1OC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1PC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1QC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NC7H14OOH-N2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NC7H14OOH-Q 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1QC7H14OOH-N 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NC7H14OOH-O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NC7H14OOH-P 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1QC7H14OOH-O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1QC7H14OOH-P 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1OC7H14OOH-N 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1OC7H14OOH-Q 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1PC7H14OOH-N 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1PC7H14OOH-Q 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1OC7H14OOH-P 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1PC7H14OOH-O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NC7H14OOH-N2O2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NC7H14OOH-QO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1QC7H14OOH-NO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NC7H14OOH-OO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NC7H14OOH-PO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1QC7H14OOH-OO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1QC7H14OOH-PO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1OC7H14OOH-NO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1OC7H14OOH-QO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1PC7H14OOH-NO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1PC7H14OOH-QO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1OC7H14OOH-PO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1PC7H14OOH-OO2 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1N-NC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1N-OC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1N-PC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1N-QC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1O-PC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1O-QC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1P-QC7H14O 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NEOC7KETNN 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NEOC7KETNO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NEOC7KETNP 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NEOC7KETNQ 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NEOC7KETON 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NEOC7KETOP 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NEOC7KETOQ 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NEOC7KETPN 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NEOC7KETPO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NEOC7KETPQ 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NEOC7KETQN 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NEOC7KETQO 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1NEOC7KETQP 2 561.0 6.317 1.7 0.0 1.0 ! WJP, C7H15OH-1AC8H17O2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1BC8H17O2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1CC8H17O2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1DC8H17O2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1AC8H17O2H 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1BC8H17O2H 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1CC8H17O2H 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1DC8H17O2H 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1AC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1BC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1CC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1DC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1AC8H16OOH-A 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1AC8H16OOH-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1AC8H16OOH-C 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1AC8H16OOH-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1BC8H16OOH-A 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1BC8H16OOH-C 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1BC8H16OOH-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1CC8H16OOH-A 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1CC8H16OOH-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1CC8H16OOH-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1DC8H16OOH-A 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1DC8H16OOH-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1DC8H16OOH-C 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1DC8H16OOH-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1AC8H16OOH-AO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1AC8H16OOH-BO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1AC8H16OOH-CO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1AC8H16OOH-DO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1BC8H16OOH-AO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1BC8H16OOH-CO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1BC8H16OOH-DO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1CC8H16OOH-AO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1CC8H16OOH-BO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1CC8H16OOH-DO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1DC8H16OOH-AO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1DC8H16OOH-BO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1DC8H16OOH-CO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1DC8H16OOH-DO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8ETERAA 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8ETERAB 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8ETERAC 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8ETERAD 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8ETERBC 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8ETERBD 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8ETERCD 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8ETERDD 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8KETAA 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8KETAB 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8KETAC 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8KETAD 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8KETBA 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8KETBC 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8KETBD 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8KETDA 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8KETDB 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8KETDC 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC8KETDD 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC6H13CHO-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC6H13CO-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1AC6H12CHO-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1CC6H12CHO-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1DC6H12CHO-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1EC6H12CHO-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC6H13CHO-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC6H13CO-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1AC6H12CHO-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1BC6H12CHO-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1CC6H12CHO-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1DC6H12CHO-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1EC6H12CHO-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1IC3H7COC3H7-I 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPIC3H7COC3H6-I 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPIC3H7COC3H6-T 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPTC4H9COC2H5 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPTC4H8COC2H5 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPTC4H9COC2H4S 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPTC4H9COC2H4P 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPNEOC5H11COCH3 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPNEOC5H10COCH3 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPTC4H9CHCOCH3 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPNEOC5H11COCH2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPNEOC6H13CHO 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPNEOC6H13CO 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPFC6H12CHO 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPGC6H12CHO 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPHC6H12CHO 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPNEOC6H13CO 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPIC4H7COCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3IC4H7COCH2 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3IC3H5CHCOCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3AC3H4CH2COCH3 2 503.7 6.020 2.0 0.0 1.0 ! WJP, NC4H9COCH3XC7H13OOH-X1 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPXC7H13O-X1 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPYC7H13OOH-X1 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPYC7H13O-X1 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPOC7H13OOH-N 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPOC7H13O-N 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPXC7H13OOH-Z 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPXC7H13O-Z 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPPC7H13OOH-O 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPPC7H13O-O 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPOC7H13OOH-Q 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPOC7H13O-Q 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPYC7H13OOH-X2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPYC7H13O-X2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPAC3H5OOH 2 481.5 4.997 1.7 0.0 1.0 ! WJP NC3H7OHNEOC6H11-H 2 397.9 5.767 0.0 0.0 1.0 ! WJP NEOC6H12CC6H11-C 2 430.1 5.833 0.0 0.0 1.0 ! wjp bc6h12DC6H11-D 2 430.1 5.833 0.0 0.0 1.0 ! wjp bc6h12CC6H11O-B 2 541.5 5.674 1.8 0.0 1.0 ! WJP, 1C6H13OHXC7H14OH-Y 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPYC7H14OH-X 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPZC7H14OH-Y 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPYC7H14OH-Z 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPIC4H7OH-I1 2 502.2 5.356 1.8 0.0 1.0 ! WJP NC4H9OHOC7H14OH-P 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPPC7H14OH-O 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPQC7H14OH-P 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPPC7H14OH-Q 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPXC7H14OH-YO2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPXC7H14O-YO2H 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPYC7H14OH-XO2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPYC7H14O-XO2H 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPZC7H14OH-YO2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPZC7H14O-YO2H 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPYC7H14OH-ZO2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPYC7H14O-ZO2H 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPOC7H14OH-PO2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPOC7H14O-PO2H 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPPC7H14OH-OO2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPPC7H14O-OO2H 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPQC7H14OH-PO2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPQC7H14O-PO2H 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPPC7H14OH-QO2 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPPC7H14O-QO2H 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPCC8H16OH-B 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1BC8H16OH-C 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1CC8H16OH-D 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1DC8H16OH-C 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1CC8H16OH-BO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1CC8H16O-BO2H 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1BC8H16OH-CO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1BC8H16O-CO2H 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1CC8H16OH-DO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1CC8H16O-DO2H 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1DC8H16OH-CO2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1DC8H16O-CO2H 2 581.3 6.506 2.0 0.0 1.0 ! WJP, C8H17OH-1KC6H12 2 435.9 5.807 0.0 0.0 1.0 ! WJPJC6H12 2 415.3 5.794 0.0 0.0 1.0 ! WJPC-C6H12 2 414.4 5.872 0.0 0.0 1.0 ! WJPC-C6H12-C 2 411.9 5.860 0.0 0.0 1.0 ! WJPH-C6H12 2 430.6 5.843 0.0 0.0 1.0 ! WJPH-C6H12-C 2 433.6 5.825 0.0 0.0 1.0 ! WJPBC6H12 2 430.1 5.833 0.0 0.0 1.0 ! WJP3C6H12 2 431.5 5.859 0.0 0.0 1.0 ! WJP3C6H12-C 2 428.9 5.830 0.3 0.0 1.0 ! WJP2C6H12 2 429.6 5.829 0.0 0.0 1.0 ! WJP2C6H12-C 2 432.4 5.827 0.0 0.0 1.0 ! WJP1C6H12 2 423.2 5.834 0.4 0.0 1.0 ! WJPAC6H12 2 430.1 5.833 0.0 0.0 1.0 ! WJPDC6H12 2 414.4 5.872 0.0 0.0 1.0 ! WJPNEOC6H11 2 397.9 5.767 0.0 0.0 1.0 ! WJPO2C6H12OH-1 2 561.0 6.317 1.7 0.0 1.0 ! C7H15O2-3 MMO2C6H12OH-2 2 561.0 6.317 1.7 0.0 1.0 ! C7H15O2-3 MMO2C6H12OH-3 2 561.0 6.317 1.7 0.0 1.0 ! C7H15O2-3 MMC6H11OOH1-4 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPC6H11OOH1-5 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJPC6H11O1-4 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJPC6H11O1-3 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJPC6H11O2-4 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJPC6H11O1-5 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJPIC6H12 2 430.1 5.833 0.0 0.0 1.0 ! WJPNC3H7COOC2H5 2 494.8 6.174 1.8 0.0 1.0 ! TCPCNC5KET12 2 494.8 6.174 1.8 0.0 1.0 ! TCPCNC5KET13 2 494.8 6.174 1.8 0.0 1.0 ! TCPCNC5KET14 2 494.8 6.174 1.8 0.0 1.0 ! TCPCNC5KET15 2 494.8 6.174 1.8 0.0 1.0 ! TCPCNC5KET21 2 494.8 6.174 1.8 0.0 1.0 ! TCPCNC5KET23 2 494.8 6.174 1.8 0.0 1.0 ! TCPCNC5KET24 2 494.8 6.174 1.8 0.0 1.0 ! TCPCNC5KET25 2 494.8 6.174 1.8 0.0 1.0 ! TCPCNC5KET31 2 494.8 6.174 1.8 0.0 1.0 ! TCPCNC5KET32 2 494.8 6.174 1.8 0.0 1.0 ! TCPCNC3H7COOC3H7-N 2 467.0 6.548 1.8 0.0 1.0 ! TCPCNC6KET12 2 467.0 6.548 1.8 0.0 1.0 ! WJPNC6KET13 2 467.0 6.548 1.8 0.0 1.0 ! WJPNC6KET14 2 467.0 6.548 1.8 0.0 1.0 ! WJPNC6KET15 2 467.0 6.548 1.8 0.0 1.0 ! WJPNC6KET21 2 467.0 6.548 1.8 0.0 1.0 ! WJPNC6KET23 2 467.0 6.548 1.8 0.0 1.0 ! WJPNC6KET24 2 467.0 6.548 1.8 0.0 1.0 ! WJPNC6KET25 2 467.0 6.548 1.8 0.0 1.0 ! WJPNC6KET26 2 467.0 6.548 1.8 0.0 1.0 ! WJPNC6KET31 2 467.0 6.548 1.8 0.0 1.0 ! WJPNC6KET32 2 467.0 6.548 1.8 0.0 1.0 ! WJPNC6KET34 2 467.0 6.548 1.8 0.0 1.0 ! WJPNC6KET35 2 467.0 6.548 1.8 0.0 1.0 ! WJPNC6KET36 2 467.0 6.548 1.8 0.0 1.0 ! WJPNEO-C5H12 2 357.8 5.550 0.0 0.0 1.0 ! WJPNC5H12 2 391.7 5.591 0.0 0.0 1.0 ! WJPIC5H12 2 382.1 5.548 0.0 0.0 1.0 ! WJPNEO-C5H12 2 357.8 5.550 0.0 0.0 1.0 ! WJPNC5H11CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPNC5H11CO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPNC5H10CHO-1 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPNC5H10CHO-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPNC5H10CHO-3 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPNC5H10CHO-4 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJPNC5H10CHO-5 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP1C5H11OH 2 523.2 5.664 1.7 0.0 1.0 ! TCPCIC5H11OH-1 2 451.9 6.041 0.0 0.0 1.0 ! WJPIC5H11OH-2 2 431.4 5.624 1.9 0.0 1.0 ! WJP1C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP2C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP3C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H11O-1 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H11O-2 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H11O-3 2 523.2 5.664 1.7 0.0 1.0 ! WJPAC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJPBC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJPCC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJPDC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H11O2-1 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H11O2-2 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H11O2-3 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H11O2H-1 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H11O2H-2 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H11O2H-3 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH1-2 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH1-3 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH1-4 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH2-1 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH2-3 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH2-4 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH2-5 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH3-1 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH3-2 2 523.2 5.664 1.7 0.0 1.0 ! WJPO2C5H10OH-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 ! WJPC5H10OOH1-3O2 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH1-4O2 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH1-5O2 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH2-1O2 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH2-3O2 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH2-4O2 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH2-5O2 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH3-1O2 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OOH3-2O2 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10OH-1 2 523.2 5.664 1.7 0.0 1.0 ! C5H11O MMC5H10OH-2 2 523.2 5.664 1.7 0.0 1.0 ! C5H11O MMC5H10O1-2 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10O1-3 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10O1-4 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10O1-5 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10O2-3 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H10O2-4 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H9OOH-14 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJPC5H9OOH-15 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJPC5H9O-14 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJPC5H9O-15 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJPC5H9O1-3 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJPC5H9O2-4 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJPNEO-C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJPC2H5COC2H5 2 476.7 5.714 2.7 0.0 1.0 ! TCPCC2H5COC2H3 2 476.7 5.714 2.7 0.0 1.0 ! WJPPC2H4COC2H3 2 476.7 5.714 2.7 0.0 1.0 ! WJPSC2H4COC2H3 2 476.7 5.714 2.7 0.0 1.0 ! WJPIC3H7COCH3 2 469.0 5.632 2.8 0.0 1.0 ! WJPNC3H7COCH3 2 477.0 5.735 2.5 0.0 1.0 ! WJPNC4H9CHO 2 476.0 5.778 2.6 0.0 1.0 ! TCPCNEOC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OHNEOC5H11O2 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 ! WJPC4H8CHO-1 2 476.0 5.778 2.6 0.0 1.0 ! WJPC4H8CHO-2 2 476.0 5.778 2.6 0.0 1.0 ! WJPC4H8CHO-3 2 476.0 5.778 2.6 0.0 1.0 ! WJPC4H8CHO-4 2 476.0 5.778 2.6 0.0 1.0 ! WJPNC4KET12 2 476.0 5.778 2.6 0.0 1.0 ! WJPNC4KET13 2 476.0 5.778 2.6 0.0 1.0 ! WJPNC4KET14 2 476.0 5.778 2.6 0.0 1.0 ! WJPNC4KET21 2 476.0 5.778 2.6 0.0 1.0 ! WJPNC4KET23 2 476.0 5.778 2.6 0.0 1.0 ! WJPNC4KET24 2 476.0 5.778 2.6 0.0 1.0 ! WJPNEOC5H11 2 357.8 5.550 0.0 0.0 1.0 ! WJP, NEOC5H12AC5H11 2 523.2 5.664 1.7 0.0 1.0 ! WJPBC5H11 2 523.2 5.664 1.7 0.0 1.0 ! WJPCC5H11 2 523.2 5.664 1.7 0.0 1.0 ! WJPDC5H11 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H11-1 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H11-2 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H11-3 2 523.2 5.664 1.7 0.0 1.0 ! WJPC5H11OH-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP, TCPC, 1-PENTANOLIC5H11OH-1 2 451.9 6.041 0.0 0.0 1.0 ! WJPIC5H11OH-2 2 431.4 5.624 1.9 0.0 1.0 ! WJPC5H11O-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OHC5H11O-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OHC5H11O-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OHAC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OHBC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OHCC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OHDC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OHNEOC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP, 1C5H11OHC2H5COC2H5 2 476.7 5.714 2.7 0.0 1.0 ! WJPIC3H7COCH3 2 469.0 5.632 2.8 0.0 1.0 ! WJPNC3H7COCH3 2 477.0 5.735 2.5 0.0 1.0 ! WJPC-C5H10 2 372.1 5.446 0.0 0.0 1.0 ! WJP, TCPC, 3-METHYL-1-BUTENECC5H10 2 372.1 5.446 0.0 0.0 1.0 ! WJP, TCPC, 3-METHYL-1-BUTENEBC5H10 2 391.4 5.550 0.0 0.0 1.0 ! WJPAC5H10 2 386.6 5.532 0.5 0.0 1.0 ! WJP2C5H10 2 396.8 5.458 0.0 0.0 1.0 ! WJPC5H10-2 2 396.8 5.458 0.0 0.0 1.0 ! WJP1C5H10 2 386.2 5.489 0.4 0.0 1.0 ! WJPC5H10-1 2 386.2 5.489 0.4 0.0 1.0 ! WJPC5H9 2 396.8 5.458 0.0 0.0 1.0 ! WJPC5H91-1 2 396.8 5.458 0.0 0.0 1.0 ! WJPC5H91-3 2 396.8 5.458 0.0 0.0 1.0 ! WJPC5H91-4 2 396.8 5.458 0.0 0.0 1.0 ! WJPC5H91-5 2 396.8 5.458 0.0 0.0 1.0 ! WJPC5H92-4 2 396.8 5.458 0.0 0.0 1.0 ! WJPC5H92-5 2 396.8 5.458 0.0 0.0 1.0 ! WJPIC5H9 2 386.6 5.532 0.5 0.0 1.0 ! WJPNC4H10 2 350.9 5.206 0.0 0.0 1.0 ! WJPC4H10 2 350.9 5.206 0.0 0.0 1.0 ! WJPIC4H10 2 335.7 5.208 0.1 0.0 1.0 ! WJPNC4H9OH 2 502.2 5.356 1.8 0.0 1.0 ! WJP TCPC, N-BUTANOLIC4H7OH 2 502.2 5.356 1.8 0.0 1.0 ! WJPIC4H6OH 2 502.2 5.356 1.8 0.0 1.0 ! WJPC4H7CHO1-4 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJPC4H7CHO1-1 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJPC4H7CO1-1 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJPC4H7CO1-4 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJPC4H7CHO1-43 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJPC4H7CHO1-44 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJPC4H7OOH1-4 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJPC4H7O1-4 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJPIC3H7CHO 2 436.4