! Flame Inhibition by Phosphorus-Containing Compounds over a Range of Equivalence Ratios
! by T.M. Jayaweera, C.F. Melius, W.J. Pitz, C.K. Westbrook,
! O.P. Korobeinichev, V.M. Shvartsberg, A.G. Shmakov, I.V. Rybitskaya,
! and H.J. Curran.
! Combustion and Flame, in press, 2005.
! UCRL-WEB-204236
! Review and release date: May 19, 2004.
! 
! 12/2/03: WJP: Added transport for p2o3, p2o4, p2o5 (estimate)
! 9/12/03: WJP: Added transarin.dat to the end of the ic8_2d_tran.dat file! 9/12/03: wjp: ic8_d_tran.dat has c3h52-1,3ooh, hoch2oco, o2ch2och2o2h, ho2ch2ocho, och2ocho 
! 8/27/03:wjp, added transport estimates for new species in c3_30.mech from Henry Curran
! LLNL transport data estimates
! Many of the transport data are taken from 
! Kee, R.J., Dixon-Lewis, G., Warnatz, J., Coltrin, M.E., and Miller, J.A,
! A Fortran Computer Code Package for the Evaluation of Gas-Phase Multicomponent
! Transport Properties, SANDIA Report SAND86-8246, 1986.
! Estimators are labeled by:
! nmn is Nick M. Marinov
! wjp is William J. Pitz
! jam is James A. Miller
! pag is Pierre A. Glaude
! sve is Svehla, NASA Tech. Report R-132, Lewis Research Center, Cleveland, Ohio, 1962.
! ois is Owen I. Smith ?
! A species listed after "!" sign means that it was assumed that the transport data
! for the current species is the same as species after "!".
! TcPc means the transport coefficients were estimated from the 
! critical pressure and temperature.  The TcPc data is from Appendix A of Reid, R. C,
! Prausnitz, J. M. and Poling, B.E., "The Properties of Liquids and
! Gases", 4th Ed., 1987., unless otherwise noted.  The acentric factor,
! dipole moment are also from the same reference.
! Epsilon/kb and sigma are calculated using Tee, Gotoh and Stewart equations 
! which are a fcn of Tc, Pc and acentric factor.  The equations were obtained from 
! Wang and Frenklach, Comb. and Flame, 96, 163-170 (1994). 
!3/25/03 WJP: Added species that are in nc7_2_tran.dat but not in 
! ic8_tran.dat  Also estimated transport for species in the low temperature
! part of the iso-octane mechanism.  Estimated species transport data for species
! previously estimated using Flamemaster.
!
ar                 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 !
hoch2o             2   470.600     4.410     0.000     0.000     1.500 ! wjp
hoch2o2h           2   481.800     3.626     1.7       0.000     1.000 ! wjp: ch3oh
och2o2h            2   481.800     3.626     1.7       0.000     1.000 ! wjp: ch3oh
hoch2o2            2   481.800     3.626     1.7       0.000     1.000 ! wjp: ch3oh
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
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
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
c3h4-a             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
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
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
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
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
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
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
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
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
c4h8o1-4           2   447.3       5.078     1.7       0.0       1.0   ! wjp, TcPc tetrahydrofuran
c4h8o2-3           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
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
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
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
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
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
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
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
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
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
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 !   wjp
c10h22-335             2   522.0   6.873   0.0 0.0 1.0 !   wjp
c10h22-2255            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
c8h17oh-1             2   581.3   6.506   2.0 0.0 1.0 !   TcPc, Poling, 4th Ed.
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
c8h16-1              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 !   wjp
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
c7h15oh-1             2   561.0   6.317   1.7 0.0 1.0 !   TcPc, Poling, 4th Ed.
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
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, TcPc, n-hexane
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
c6h14-3               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 !   wjp TcPc ethyl propyl ketone
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
c6h13oh-1             2   541.5   5.674   1.8 0.0 1.0 !   wjp, TcPc 1-hexanol
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
cc6h13o               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
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
c3h52-1,3ooh           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
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
cc6h12                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
c6h12-3               2   431.5   5.859   0.0 0.0 1.0 !   wjp, TcPc 3-hexene, trans
c6h12-c-3             2   428.9   5.830   0.3 0.0 1.0 !   wjp
c6h12-2               2   429.6   5.829   0.0 0.0 1.0 !   wjp, TcPc 2-hexene, cis
c6h12-c-2             2   432.4   5.827   0.0 0.0 1.0 !   wjp
c6h12-1               2   423.2   5.834   0.4 0.0 1.0 !   wjp, TcPc 1-hexene
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
neoc6h12              2   397.9   5.767   0.0 0.0 1.0 !   wjp, TcPc
neoc6h11              2   397.9   5.767   0.0 0.0 1.0 !   wjp, neoc6h12
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
ic6h11                2   430.1   5.833   0.0 0.0 1.0 !   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 TcPc n-pentane
neo-c5h12             2   357.8   5.550   0.0 0.0 1.0 !   wjp, TcPc neo-pentane
ic5h12                2   382.1   5.548   0.0 0.0 1.0 !   wjp TcPc 2-methyl butane
neoc5h12              2   357.8   5.550   0.0 0.0 1.0 !   wjp, TcPc neo-pentane
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 !   wjp, TcPc, 1-pentanol
ic5h11oh-1            2   451.9   6.041   0.0 0.0 1.0 !   wjp, TcPc 2-methyl-1-butanol
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
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
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)
neo-c5h10o            2   523.2   5.664   1.7 0.0 1.0 !   wjp
c2h5coc2h5            2   476.7   5.714   2.7 0.0 1.0 !   wjp TcPc diethylketone
c2h5coc2h3            2   476.7   5.714   2.7 0.0 1.0 !   wjp c2h5coc2h5
pc2h4coc2h3           2   476.7   5.714   2.7 0.0 1.0 !   wjp c2h5coc2h5
sc2h4coc2h3           2   476.7   5.714   2.7 0.0 1.0 !   wjp c2h5coc2h5
ic3h7coch3            2   469.0   5.632   2.8 0.0 1.0 !   wjp TcPc methyl n-propyl ketone
nc3h7coch3            2   477.0   5.735   2.5 0.0 1.0 !   wjp, TcPc 
nc4h9cho              2   476.0   5.778   2.6 0.0 1.0 !   TcPc, Poling, 4th Ed.
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 TcPc 2-methyl-1-butene
c5h10-2               2   396.8   5.458   0.0 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
c4h10                 2   350.9   5.206   0.0 0.0 1.0 !   wjp
nc4h10                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
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 !   wjp, TcPc, isobutyraldehyde
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 !   wjp TcPc n-butyraldehyde
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, TcPc isobutene
c4h8-2                2   354.1   5.135   0.0 0.0 1.0 !   wjp
c4h8-s-2              2   359.7   5.076   0.3 0.0 1.0 !   wjp
c4h8-1                2   345.7   5.088   0.3 0.0 1.0 !   wjp
c4h6-1,3              2   350.4   4.984   0.0 0.0 1.0 !   wjp
c4h6-1,2              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, TcPc, propionaldehyde
c3h6ooh1-2            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
c3h6ooh1-3            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
c2h5cho               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, TcPc, 1-propanol
ic3h7oh               2   459.5   5.036   1.7 0.0 1.0 !   wjp
c3h51-2,3ooh          2   481.5   4.997   1.7 0.0 1.0 !   wjp, analogy with 1-propanol
c3h51-1,3ooh          2   481.5   4.997   1.7 0.0 1.0 !   wjp, analogy with 1-propanol
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: TcPc acrolein, Poling, 4th Ed.
c2h3ooh               2   428.8   4.958   2.9 0.0 1.0 !   wjp: c2h3cho
ch2cch2oh             2   481.5   4.997   1.7 0.0 1.0 !   wjp
a-ac5h10o             2   523.2   5.664   1.7 0.0 1.0 !   wjp 1c5h11oh
a-bc5h10o             2   523.2   5.664   1.7 0.0 1.0 !   wjp 1c5h11oh
ac3h4coc2h5           2   498.6   6.009   2.0 0.0 1.0 !   c2h5coc3h7-n wjp
ic3h4coch3            2   469.0   5.632   2.8 0.0 1.0 !   wjp ic3h7coch3
ic3h4coch3            2   469.0   5.632   2.8 0.0 1.0 !   wjp ic3h7coch3
ac3h4coch2            2   469.0   5.632   2.8 0.0 1.0 !   wjp ic3h7coch3
ac3h5chcoch3          2   503.7   6.020   2.0 0.0 1.0 !   wjp, nc4h9coch3
ac5h10ooh-a             2   523.2   5.664   1.7 0.0 1.0 !   wjp 1c5h11oh
ac5h10ooh-ao2           2   523.2   5.664   1.7 0.0 1.0 !   wjp 1c5h11oh
ac5h10ooh-b             2   523.2   5.664   1.7 0.0 1.0 !   wjp 1c5h11oh
ac5h10ooh-bo2           2   523.2   5.664   1.7 0.0 1.0 !   wjp 1c5h11oh
ac5h10ooh-c             2   523.2   5.664   1.7 0.0 1.0 !   wjp 1c5h11oh
ac5h10ooh-co2           2   523.2   5.664   1.7 0.0 1.0 !   wjp 1c5h11oh
ac5h10ooh-d             2   523.2   5.664   1.7 0.0 1.0 !   wjp 1c5h11oh
ac5h10ooh-do2           2   523.2   5.664   1.7 0.0 1.0 !   wjp 1c5h11oh
ac5h11                  2   382.1   5.548   0.0 0.0 1.0 !   wjp 2-methyl butane (ic5h12)
ac5h11o2                2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
ac5h11o2h               2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
a-cc5h10o               2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
a-dc5h10o               2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
bc5h10ooh-a             2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
bc5h10ooh-ao2           2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
bc5h10ooh-c             2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
bc5h10ooh-co2           2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
bc5h10ooh-d             2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
bc5h10ooh-do2           2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
bc5h11                  2   382.1   5.548   0.0 0.0 1.0 !   wjp 2-methyl butane (ic5h12)
bc5h11o2                2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
bc5h11o2h               2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
b-cc5h10o               2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
b-dc5h10o               2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
c2h5chco                2   464.2   5.009   2.6 0.0 1.0 !   wjp  n-butyraldehyde (nc3h7cho)
c2h5coc2h4p             2   476.7   5.714   2.7 0.0 1.0 !   wjp c2h5coc2h5
c2h5coc2h4s             2   476.7   5.714   2.7 0.0 1.0 !   wjp c2h5coc2h5
c3h6coc2h5-1            2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
c3h6coc2h5-2            2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
c3h6coc2h5-3            2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
c3h6coch3-1             2   469.0   5.632   2.8 0.0 1.0 !   wjp  methyl n-propyl ketone (ic3h7coch3)
c3h6coch3-2             2   469.0   5.632   2.8 0.0 1.0 !   wjp  methyl n-propyl ketone (ic3h7coch3)
c3h6coch3-3             2   469.0   5.632   2.8 0.0 1.0 !   wjp  methyl n-propyl ketone (ic3h7coch3)
c4h6cho1-43             2   476.0   5.778   2.6 0.0 1.0 !   WJP based on nc4h9cho (pentanal)
c4h6cho1-44             2   476.0   5.778   2.6 0.0 1.0 !   WJP based on nc4h9cho (pentanal)
c4h8coch3-1             2   503.7   6.020   2.0 0.0 1.0 !   wjp, methyl butyl ketone (nc4h9coch3)
c4h8coch3-2             2   503.7   6.020   2.0 0.0 1.0 !   wjp, methyl butyl ketone (nc4h9coch3)
c4h8coch3-3             2   503.7   6.020   2.0 0.0 1.0 !   wjp, methyl butyl ketone (nc4h9coch3)
c4h8coch3-4             2   503.7   6.020   2.0 0.0 1.0 !   wjp, methyl butyl ketone (nc4h9coch3)
c5h10cho-1              2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c5h10cho-2              2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c5h10cho-3              2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c5h10cho-4              2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c5h10cho-5              2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c5h10ooh1-5             2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c5h11-1                 2   391.7   5.591   0.0 0.0 1.0 !   wjp  n-pentane
c5h11-2                 2   391.7   5.591   0.0 0.0 1.0 !   wjp  n-pentane
c5h11-3                 2   391.7   5.591   0.0 0.0 1.0 !   wjp  n-pentane
c5h9o1-4                2   523.2   5.664   1.7 0.0 1.0 !   wjp, 1-pentanol (1c5h11oh)
c5h9o1-5                2   523.2   5.664   1.7 0.0 1.0 !   wjp, 1-pentanol (1c5h11oh)
c5h9ooh1-4              2   523.2   5.664   1.7 0.0 1.0 !   wjp, 1-pentanol (1c5h11oh)
c5h9ooh1-5              2   523.2   5.664   1.7 0.0 1.0 !   wjp, 1-pentanol (1c5h11oh)
c6h11                   2   423.2   5.834   0.4 0.0 1.0 !   wjp, 1-hexene (c6h12-1)
c6h12o1-2               2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12o1-3               2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12o1-4               2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12o1-5               2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12o2-3               2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12o2-4               2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12o2-5               2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12o3-4               2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh1-2             2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh1-2o2           2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh1-3             2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh1-3o2           2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh1-4             2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh1-4o2           2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh1-5             2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh1-5o2           2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh2-1             2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh2-1o2           2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh2-3             2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh2-3o2           2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh2-5             2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh2-5o2           2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh2-6             2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh2-6o2           2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh3-1             2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh3-1o2           2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh3-2             2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh3-2o2           2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh3-4             2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh3-4o2           2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh3-5             2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh3-5o2           2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh3-6             2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h12ooh3-6o2           2   541.5   5.674   1.8 0.0 1.0 !   wjp,  1-hexanol (c6h13oh-1)
c6h13-1                 2   427.4   5.946   0.0 0.0 1.0 !   wjp, , n-hexane (nc6h14)
c6h13-2                 2   427.4   5.946   0.0 0.0 1.0 !   wjp, , n-hexane (nc6h14)
c6h13-3                 2   427.4   5.946   0.0 0.0 1.0 !   wjp, , n-hexane (nc6h14)
c6h12o-1                2   541.5   5.674   1.8 0.0 1.0 !   wjp, 1-hexanol (c6h13oh-1)
c6h12o-2                2   541.5   5.674   1.8 0.0 1.0 !   wjp, 1-hexanol (c6h13oh-1)
c6h12o-3                2   541.5   5.674   1.8 0.0 1.0 !   wjp, 1-hexanol (c6h13oh-1)
c6h12o2-1               2   541.5   5.674   1.8 0.0 1.0 !   wjp, 1-hexanol (c6h13oh-1)
c6h12o2-2               2   541.5   5.674   1.8 0.0 1.0 !   wjp, 1-hexanol (c6h13oh-1)
c6h12o2-3               2   541.5   5.674   1.8 0.0 1.0 !   wjp, 1-hexanol (c6h13oh-1)
c6h12o2h-1              2   541.5   5.674   1.8 0.0 1.0 !   wjp, 1-hexanol (c6h13oh-1)
c6h12o2h-2              2   541.5   5.674   1.8 0.0 1.0 !   wjp, 1-hexanol (c6h13oh-1)
c6h12o2h-3              2   541.5   5.674   1.8 0.0 1.0 !   wjp, 1-hexanol (c6h13oh-1)
cc4h8o                  2   447.3   5.078   1.7 0.0 1.0 !   wjp, tetrahydrofuran (c4h8o1-4)
cc5h10ooh-a             2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
cc5h10ooh-ao2           2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
cc5h10ooh-b             2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
cc5h10ooh-bo2           2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
cc5h10ooh-c             2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
cc5h10ooh-co2           2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
cc5h10ooh-d             2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
cc5h10ooh-do2           2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
cc5h11                  2   382.1   5.548   0.0 0.0 1.0 !   wjp, 2-methyl butane (ic5h12)
cc5h11o2                2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
cc5h11o2h               2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
c-dc5h10o               2   451.9   6.041   0.0 0.0 1.0 !   wjp, T2-methyl-1-butanol (ic5h11oh-1)
ch2ch2coch3             2   454.0   5.413   3.3 0.0 1.0 !   WJP based on methylethylketone (c2h5coch3)
ch2chcoch3              2   454.0   5.413   3.3 0.0 1.0 !   WJP based on methylethylketone (c2h5coch3)
ch3chcho                2   428.8   4.958   2.9 0.0 1.0 !   wjp, acrolein (c2h3cho)
ch2choohcoch3           2   454.0   5.413   3.3 0.0 1.0 !   WJP based on methylethylketone (c2h5coch3)
ch3choococh3            2   454.0   5.413   3.3 0.0 1.0 !   WJP based on methylethylketone (c2h5coch3)
ch3choococh3            2   454.0   5.413   3.3 0.0 1.0 !   WJP based on methylethylketone (c2h5coch3)
ch3chcoch3              2   454.0   5.413   3.3 0.0 1.0 !   WJP based on methylethylketone (c2h5coch3)
ch3coch2o               2   435.2   4.662   2.7 0.0 1.0 !   wjp, propionaldehyde (c2h5cho)
ch3coch2o2              2   435.2   4.662   2.7 0.0 1.0 !   wjp, propionaldehyde (c2h5cho)
ch3coch2o2h             2   435.2   4.662   2.7 0.0 1.0 !   wjp, propionaldehyde (c2h5cho)
dc5h10ooh-a             2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
dc5h10ooh-ao2           2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
dc5h10ooh-b             2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
dc5h10ooh-bo2           2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
dc5h10ooh-c             2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
dc5h10ooh-co2           2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
dc5h11                  2   382.1   5.548   0.0 0.0 1.0 !   wjp, 2-methyl butane (ic5h12)
dc5h11o2                2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
dc5h11o2h               2   451.9   6.041   0.0 0.0 1.0 !   wjp, 2-methyl-1-butanol (ic5h11oh-1)
ic3h5coc2h4p            2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
ic3h5coc2h4s            2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
ic3h5coc2h5             2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
ic3h5coch3              2   469.0   5.632   2.8 0.0 1.0 !   wjp ic3h7coch3
ic3h5coch2              2   469.0   5.632   2.8 0.0 1.0 !   wjp ic3h7coch3
ac3h4coch3              2   469.0   5.632   2.8 0.0 1.0 !   wjp ic3h7coch3
ic3h6chcoch3            2   503.7   6.020   2.0 0.0 1.0 !   wjp, methyl butyl ketone (nc4h9coch3)
ic3h6chcoch2            2   503.7   6.020   2.0 0.0 1.0 !   wjp, methyl butyl ketone (nc4h9coch3)
ac3h5chcoch3            2   503.7   6.020   2.0 0.0 1.0 !   wjp, methyl butyl ketone (nc4h9coch3)
ic3h6coc2h3             2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
ic3h6coc2h5             2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
ic3h6coch3              2   503.7   6.020   2.0 0.0 1.0 !   wjp, methyl butyl ketone (nc4h9coch3)
ic3h7coc2h3             2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
ic3h7coc2h4p            2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
ic3h7coc2h4s            2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
ic3h7coc2h5             2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
ic3h7coch2              2   469.0   5.632   2.8 0.0 1.0 !   wjp ic3h7coch3
ic4h6q2-ii              2   436.4   5.352   0.0 0.0 1.0 !   wjp,isobutyraldehyde (ic3h7cho)
ic4h7-i1                2   344.5   5.089   0.5 0.0 1.0 !   wjp, isobutene (ic4h8)
ic4h8o                  2   436.4   5.352   0.0 0.0 1.0 !   wjp,isobutyraldehyde (ic3h7cho)
ic4h7ooh                2   436.4   5.352   0.0 0.0 1.0 !   wjp,isobutyraldehyde (ic3h7cho)
ic4h8ooh-i              2   436.4   5.352   0.0 0.0 1.0 !   wjp,isobutyraldehyde (ic3h7cho)
ic4h8ooh-io2            2   436.4   5.352   0.0 0.0 1.0 !   wjp,isobutyraldehyde (ic3h7cho)
ic4h8ooh-t              2   436.4   5.352   0.0 0.0 1.0 !   wjp,isobutyraldehyde (ic3h7cho)
ic4h8ooh-to2            2   436.4   5.352   0.0 0.0 1.0 !   wjp,isobutyraldehyde (ic3h7cho)
ic4h9o2                 2   436.4   5.352   0.0 0.0 1.0 !   wjp,isobutyraldehyde (ic3h7cho)
ic4h9o2h                2   436.4   5.352   0.0 0.0 1.0 !   wjp,isobutyraldehyde (ic3h7cho)
ic4ketii                2   436.4   5.352   0.0 0.0 1.0 !   wjp,isobutyraldehyde (ic3h7cho)
ic4ketit                2   436.4   5.352   0.0 0.0 1.0 !   wjp,isobutyraldehyde (ic3h7cho)
ic5ketaa                2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
ic5ketab                2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
ic5ketac                2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
ic5ketad                2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
ic5ketca                2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
ic5ketcb                2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
ic5ketcd                2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
ic5ketda                2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
ic5ketdb                2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
ic5ketdc                2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
nc3h7coc2h4p            2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
nc3h7coc2h4s            2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
nc3h7coc2h5             2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
nc3h7coch2              2   469.0   5.632   2.8 0.0 1.0 !   wjp ic3h7coch3
nc4h9coch2              2   503.7   6.020   2.0 0.0 1.0 !   wjp, methyl butyl ketone (nc4h9coch3)
neo-c5h10o              2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
neo-c5h10ooh            2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
neo-c5h10ooh-o2         2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
neo-c5h11o              2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
neo-c5h11o2             2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
neo-c5h11o2h            2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
neoc5h9q2               2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
neoc5h9q2-n             2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
neoc5kejol              2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
neoc5ket                2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
neoc5ketox              2   451.9   6.041   0.0 0.0 1.0 !   wjp,  2-methyl-1-butanol (ic5h11oh-1)
o2c4h8cho               2   476.0   5.778   2.6 0.0 1.0 !   WJP based on nc4h9cho (pentanal)
o2hc4h8co               2   476.0   5.778   2.6 0.0 1.0 !   WJP based on nc4h9cho (pentanal)
sc3h5coch2              2   469.0   5.632   2.8 0.0 1.0 !   wjp  methyl n-propyl ketone (ic3h7coch3)
tc3h6coc2h3             2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
tc3h6coc2h5             2   498.6   6.009   2.0 0.0 1.0 !   wjp, ethyl propyl ketone (c2h5coc3h7-n)
tc3h6coch3              2   469.0   5.632   2.8 0.0 1.0 !   wjp  methyl n-propyl ketone (ic3h7coch3)
tc4h8cho                2   476.0   5.778   2.6 0.0 1.0 !   WJP, nc4h9cho
tc4h8ooh-i              2   476.0   5.778   2.6 0.0 1.0 !   WJP, nc4h9cho
tc4h8ooh-io2            2   476.0   5.778   2.6 0.0 1.0 !   WJP, nc4h9cho
tc4h9o2                 2   476.0   5.778   2.6 0.0 1.0 !   WJP, nc4h9cho
tc4h9o2h                2   476.0   5.778   2.6 0.0 1.0 !   WJP, nc4h9cho
ch2o2hcho             2   436.000     3.970   0.0 0.0 2.0  !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)
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)
p                     0         272.1        3.831       0       0   1   ! pag
po                    1         346.4        4.395       0       0   1   ! pag
po2                   2         410.6        4.842       0       0   1   ! pag
po3                   2         468.2        5.217       0       0   1   ! pag
hpo                   2         350.7        4.426       0       0   1   ! pag
hpo2                  2         414.4        4.867       0       0   1   ! pag
hopo                  2         414.4        4.867       0       0   1   ! pag
hopo2                 2         471.7        5.239       0       0   1   ! pag
po[h][oh]             2         418.2        4.892       0       0   1   ! pag
po[oh]2               2         475.1        5.261       0       0   1   ! pag
po[oh]3               2         530.7        5.602       0       0   1   ! pag
po[oh]2o              2         527.6        5.580       0       0   1   ! pag
ch3po                 2         406.9        4.817       0       0   1   ! pag
ch3po2                2         464.9        5.196       0       0   1   ! pag
ch3opo                2         464.9        5.196       0       0   1   ! pag
ch3opo2               2         518.0        5.526       0       0   1   ! pag

po[oh]2me             2         524.4        5.565       0       0   1   ! pag
po[oh]2ch3            2         524.4        5.565       0       0   1   ! pag
po[oh]2[ch2]          2         524.4        5.565       0       0   1   ! wjp
po[oh]2[ome]          2         573.5        5.855       0       0   1   ! pag
po[oh]2[och3]         2         573.5        5.855       0       0   1   ! pag
po[oh]2[och2]         2         570.5        5.838       0       0   1   ! pag
po[oh]me              2         468.4        5.218       0       0   1   ! pag
po[oh][ome]           2         521.2        5.546       0       0   1   ! pag
po[h]me[ome]          2         518.2        5.527       0       0   1   ! pag
po[h][ome]2           2         567.6        5.821       0       0   1   ! pag
p[oh]me[ome]          2         518.2        5.527       0       0   1   ! pag
pome[ome]             2         514.9        5.507       0       0   1   ! pag
po[ome]2              2         564.6        5.803       0       0   1   ! pag
po[oh]me[ome]         2         567.6        5.821       0       0   1   ! pag
po[oh]me[och2]        2         564.6        5.803       0       0   1   ! pag
po[oh][ome][ch2]      2         564.6        5.803       0       0   1   ! pag
pome[ome]o            2         564.6        5.803       0       0   1   ! pag
po[oh][ome]2          2         614.1        6.088       0       0   1   ! pag
po[ome]2o             2         611.2        6.072       0       0   1   ! pag
po[oh]ome[och2]       2         611.2        6.072       0       0   1   ! pag
pome[ome]2            2         608.5        6.056       0       0   1   ! pag
pome[ome][och2]       2         605.6        6.04        0       0   1   ! pag
po[ch2][ome]2         2         605.6        6.04        0       0   1   ! pag
po[ome]3              2         652.9        6.303       0       0   1   ! pag
po[ome]2[och2]        2         650.1        6.288       0       0   1   ! pag
c2h5opo2              2         561.5        5.786       0       0   1   ! pag
po[oh]2[oet]          2         614.1        6.088       0       0   1   ! pag
po[oh]me[oet]         2         608.5        6.056       0       0   1   ! pag
po[oh][oet]2          2         690.0        6.505       0       0   1   ! pag
pome[oet]2            2         684.9        6.478       0       0   1   ! pag
po[oet]3              2         760.3        6.874       0       0   1   ! pag
po[oh]me[oipr]        2         647.5        6.274       0       0   1   ! pag
pome[oipr]2           2         755.5        6.85        0       0   1   ! pag
po[oh][oipr]2         2         760.3        6.874       0       0   1   ! pag
po[oh]2[oipr]         2         652.9        6.303       0       0   1   ! pag
ipropo2               2         602.8        6.024       0       0   1   ! pag
po[oh]meo             2         521.2        5.546       0       0   1   ! pag
pomeoipr[otc3h6]      2         753.1        6.837       0       0   1   ! pag
pomeoipr[opc3h6]      2         753.1        6.837       0       0   1   ! pag
pomeoipr[ochch3]      2         718.3        6.656       0       0   1   ! pag
po[oh]me[otc3h6]      2         644.8        6.259       0       0   1   ! pag
po[oh]me[opc3h6]      2         644.8        6.259       0       0   1   ! pag
pooh[oipr][ch2]       2         644.8        6.259       0       0   1   ! pag
pome[oipr]o           2         644.8        6.259       0       0   1   ! pag
po[oipr]2[ch2]        2         753.1        6.837       0       0   1   ! pag
pome[oipr]            2         600.0        6.008       0       0   1   ! pag
po[oh][oipr]          2         605.6        6.04        0       0   1   ! pag
pofme[oipr]           2         652.9        6.304       0       0   1   ! pag
pof[oh]me             2         530.7        5.603       0       0   1   ! pag
pof[oh]2              2         536.9        5.64        0       0   1   ! pag
pofh[oh]              2         485.2        5.324       0       0   1   ! pag
pof[oh][oipr]         2         658.2        6.333       0       0   1   ! pag
pofmeo                2         527.5        5.584       0       0   1   ! pag
pof[oh]               2         481.9        5.303       0       0   1   ! pag
pofme                 2         475.2        5.261       0       0   1   ! pag
pof[oipr][ch2]        2         650.2        6.289       0       0   1   ! pag
pofme[otc3h6]         2         650.2        6.289       0       0   1   ! pag
pofme[opc3h6]         2         650.2        6.289       0       0   1   ! pag
pofme[ochch3]         2         611.3        6.072       0       0   1   ! pag
pof[oh][otc3h6]       2         655.5        6.318       0       0   1   ! pag
pof[oh][opc3h6]       2         655.5        6.318       0       0   1   ! pag
pof[oh]o              2         533.7        5.621       0       0   1   ! pag
fpo                   2         421.8        4.917       0       0   1   ! pag
fpo2                  2         478.4        5.282       0       0   1   ! pag
p[oh]3                2         478.6        5.28        0       0   1   ! pag
p[oh]2[ome]           2         524.4        5.56        0       0   1   ! pag
po[h][oh][ome]        2         524.4        5.56        0       0   1   ! pag
ch2opo2               2         515.0        5.51        0       0   1   ! pag
p2o3                  2         530.7        5.602       0       0   1   ! wjp: same as po[oh]3
p2o4                  2         530.7        5.602       0       0   1   ! wjp: same as po[oh]3
p2o5                  2         530.7        5.602       0       0   1   ! wjp: same as po[oh]3
