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heptanesymp_trans.txt
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heptanesymp_trans.txt
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!Seiser, H., Pitsch, H., Seshadri, K., Pitz, W.J., and Curran, H. J.,
!"Extinction and Autoignition of n-Heptane in Counterflow Configuration",
!Proceedings of the Combustion Institute, Volume 28, p. 2029-2037, 2000.
! UCRL-WEB-204236
! Review and release date: May 19, 2004.
! 2013-01-30 WJP: Corrected "3" in column 1 for molecular structure. Should be
! 2 for nonlinear molecule. These are for the species with "flamemaster" as a comment.
!
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
hoch2o 2 470.600 4.410 0.000 0.000 1.500 ! wjp
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
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
c3h7 2 303.400 4.810 0.000 0.000 1.000 ! nmm
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
c4h71-4 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
ic4h8oh 2 496.000 5.200 0.000 0.000 1.000 ! nmm
c4h8oh-1 2 496.000 5.200 0.000 0.000 1.000 ! wjp
c4h8oh-2 2 496.000 5.200 0.000 0.000 1.000 ! wjp
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
c4h8ooh1-2 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
c6h11o1-5 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
nc5h12 2 391.7 5.591 0.0 0.0 1.0 ! wjp
neo-c5h12 2 357.8 5.550 0.0 0.0 1.0 ! wjp
ic5h12 2 382.1 5.548 0.0 0.0 1.0 ! wjp
nc5h12 2 391.7 5.591 0.0 0.0 1.0 ! wjp
nc5h12 2 391.7 5.591 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
ic5h12 2 382.1 5.548 0.0 0.0 1.0 ! wjp
ic5h12 2 382.1 5.548 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
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
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
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
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
c-c5h10 2 372.1 5.446 0.0 0.0 1.0 ! wjp
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
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
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
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
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
c4h6cho1-43 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
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