Skip to content
Snippets Groups Projects
Commit 12a81342 authored by FAGES Timothee's avatar FAGES Timothee
Browse files

Upload New File

parent bab2a25f
Branches
No related tags found
No related merge requests found
Hide whitespace changes
Inline Side-by-side
Showing
with 1877 additions and 0 deletions
Exemple/LLNL.trans 0 → 100644
+ 1877
− 0
View file @ 12a81342
!
!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
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment