THERMO [O]OCCOO H 5C 2O 4 0g 300.00 5000.00 1000.00 1 1.13797680E+01 1.82075352E-02-7.04050687E-06 1.25177283E-09-8.38670375E-14 2 -1.92694650E+04-3.19095618E+01 1.73995106E+00 3.79241230E-02-1.03446178E-05 3 -1.44828367E-08 8.84312723E-12-1.62506837E+04 1.96137031E+01 4 TS-R1 H 5C 2O 4 0g 300.00 5000.00 1000.00 1 1.12753111E+01 1.75881116E-02-6.85875781E-06 1.22672472E-09-8.25397939E-14 2 4.58119179E+03-2.89094413E+01 3.93514085E+00 2.65579970E-02 8.46909408E-06 3 -2.88034468E-08 1.29544533E-11 7.21453940E+03 1.18963844E+01 4 OO[C]COO H 5C 2O 4 0g 300.00 5000.00 1000.00 1 1.31597241E+01 1.59742906E-02-6.02801765E-06 1.05385359E-09-6.97705887E-14 2 -1.36327914E+04-3.64296093E+01 4.50944480E+00 3.58130041E-02-1.47081568E-05 3 -7.87500761E-09 6.32510829E-12-1.10645318E+04 9.19222212E+00 4 [O]OCCCOO H 7C 3O 4 0g 300.00 5000.00 1000.00 1 1.30358139E+01 2.50726572E-02-9.70399176E-06 1.72602143E-09-1.15659276E-13 2 -2.33139924E+04-4.07382062E+01 1.43770569E+00 4.60774999E-02-5.58244203E-06 3 -2.55241863E-08 1.35584027E-11-1.95312488E+04 2.19577945E+01 4 TS-R2 H 7C 3O 4 0g 300.00 5000.00 1000.00 1 1.31314208E+01 2.42299108E-02-9.42693103E-06 1.68301754E-09-1.13084404E-13 2 -1.88132660E+03-3.96874028E+01 2.61241005E+00 4.04943970E-02 2.22573421E-06 3 -3.07277306E-08 1.48511563E-11 1.71406896E+03 1.79266897E+01 4 OO[C]CCOO H 7C 3O 4 0g 300.00 5000.00 1000.00 1 1.47442649E+01 2.29584436E-02-8.75220720E-06 1.54076753E-09-1.02502747E-13 2 -1.78616929E+04-4.46007945E+01 4.71256251E+00 4.02019684E-02-1.35512144E-06 3 -2.69806292E-08 1.37715033E-11-1.45759975E+04 9.77545946E+00 4 [O]CCCCOO H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.47563848E+01 3.19111335E-02-1.23659631E-05 2.20108096E-09-1.47557084E-13 2 -2.85066646E+04-5.00923547E+01 1.21564780E+00 5.43192105E-02-1.41831036E-06 3 -3.57625435E-08 1.79398307E-11-2.39671223E+04 2.36689453E+01 4 TS-R3 H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.47950671E+01 3.11374304E-02-1.21198316E-05 2.16408907E-09-1.45409036E-13 2 -5.18387654E+03-4.66064610E+01 3.91771103E+00 4.06603814E-02 2.20997714E-05 3 -5.44580553E-08 2.35506783E-11-1.07988405E+03 1.48229763E+01 4 OO[C]CCCOO H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.65307594E+01 2.97179867E-02-1.13793835E-05 2.00915397E-09-1.33931772E-13 2 -2.22268130E+04-5.36826624E+01 4.45109474E+00 4.86020941E-02 2.90974272E-06 3 -3.76620153E-08 1.83923404E-11-1.81582810E+04 1.23019783E+01 4 [O]OCCCCCOO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.64751836E+01 3.87159514E-02-1.50060569E-05 2.67120341E-09-1.79075899E-13 2 -3.21103284E+04-5.94606299E+01 1.28739796E+00 6.07846420E-02 6.56762286E-06 3 -4.95930837E-08 2.35568310E-11-2.68550560E+04 2.40538745E+01 4 TS-R4 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.65589960E+01 3.79174256E-02-1.47546949E-05 2.63380628E-09-1.76925187E-13 2 -9.46935856E+03-5.53906180E+01 3.98845104E+00 4.72718018E-02 2.98496493E-05 3 -6.81395940E-08 2.91348434E-11-4.63928716E+03 1.60189510E+01 4 OO[C]CCCCOO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.82636794E+01 3.65352213E-02-1.40308329E-05 2.48208309E-09-1.65675362E-13 2 -2.62079198E+04-6.17716834E+01 5.10112621E+00 5.21818427E-02 1.64627272E-05 3 -5.62536432E-08 2.55287423E-11-2.15112810E+04 1.13859318E+01 4 [O]OC(C)COO H 7C 3O 4 0g 300.00 5000.00 1000.00 1 1.34496546E+01 2.46139331E-02-9.50633522E-06 1.68833073E-09-1.13010840E-13 2 -2.57788828E+04-4.24647513E+01 2.47446467E+00 4.46091707E-02-6.15957163E-06 3 -2.33487135E-08 1.25104839E-11-2.21985247E+04 1.68509750E+01 4 TS-R5 H 7C 3O 4 0g 300.00 5000.00 1000.00 1 1.32843635E+01 2.40431439E-02-9.34132026E-06 1.66600164E-09-1.11853513E-13 2 -3.15817317E+03-3.94499969E+01 4.41480339E+00 3.46651897E-02 9.37699150E-06 3 -3.44453018E-08 1.54806898E-11 5.37085848E+01 9.95670167E+00 4 OO[C](C)COO H 7C 3O 4 0g 300.00 5000.00 1000.00 1 1.48225770E+01 2.28809224E-02-8.71971494E-06 1.53456596E-09-1.02062820E-13 2 -1.97410269E+04-4.50146401E+01 4.91441955E+00 4.12008296E-02-5.82941757E-06 3 -2.15761632E-08 1.16673629E-11-1.65463192E+04 8.40806854E+00 4 [O]OC(C)CCOO H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.51105109E+01 3.14889636E-02-1.21775278E-05 2.16443402E-09-1.44950642E-13 2 -2.99165120E+04-5.15105716E+01 1.74070846E+00 5.48725718E-02-5.32406818E-06 3 -3.10868135E-08 1.61789355E-11-2.54956635E+04 2.10124036E+01 4 TS-R6 H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.51392251E+01 3.06911485E-02-1.19131358E-05 2.12308618E-09-1.42457689E-13 2 -9.23346839E+03-5.00071791E+01 3.29765073E+00 4.75899948E-02 5.03061837E-06 3 -3.79558416E-08 1.78747997E-11-5.09375601E+03 1.52511995E+01 4 OO[C](C)CCOO H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.65019559E+01 2.97275689E-02-1.13777713E-05 2.00813781E-09-1.33826169E-13 2 -2.40738354E+04-5.38864506E+01 5.26805665E+00 4.57702735E-02 6.24619131E-06 3 -3.91326787E-08 1.85225945E-11-2.02004417E+04 7.88736462E+00 4 [O]OC(C)CCCOO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.68733961E+01 3.82692437E-02-1.48119612E-05 2.63397526E-09-1.76449060E-13 2 -3.37660996E+04-6.09668055E+01 1.81043204E+00 6.18751162E-02 1.10949223E-06 3 -4.32783604E-08 2.11985917E-11-2.86352915E+04 2.14481126E+01 4 TS-R7 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.68428258E+01 3.75517502E-02-1.45854048E-05 2.60019367E-09-1.74503058E-13 2 -1.25322186E+04-5.70338683E+01 4.65588753E+00 4.75833075E-02 2.53142740E-05 3 -6.21482249E-08 2.67567991E-11-7.88554636E+03 1.19886482E+01 4 OO[C](C)CCCOO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.82946016E+01 3.64778598E-02-1.40004607E-05 2.47561723E-09-1.65189326E-13 2 -2.83219688E+04-6.28320807E+01 4.95866759E+00 5.44613868E-02 9.91161688E-06 3 -4.92856549E-08 2.29719400E-11-2.36584751E+04 1.07918391E+01 4 [O]OC(C)CCCCOO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.85643541E+01 4.51131241E-02-1.74706458E-05 3.10783157E-09-2.08238405E-13 2 -3.87515188E+04-7.03428075E+01 1.52139818E+00 6.99476890E-02 6.18483018E-06 3 -5.46824586E-08 2.60490603E-11-3.28445575E+04 2.33870516E+01 4 TS-R8 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.86077002E+01 4.43307372E-02-1.72198357E-05 3.06982807E-09-2.06013352E-13 2 -1.68116451E+04-6.58082516E+01 4.73047885E+00 5.41826939E-02 3.30822641E-05 3 -7.58437092E-08 3.23452798E-11-1.14395745E+04 1.31800562E+01 4 OO[C](C)CCCCOO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 2.00267594E+01 4.32974213E-02-1.66532464E-05 2.94883838E-09-1.96955093E-13 2 -3.22886164E+04-7.09109305E+01 5.63872864E+00 5.78639980E-02 2.38375190E-05 3 -6.82142799E-08 3.02200433E-11-2.70008595E+04 9.75008535E+00 4 TS-R9 H 5C 2O 4 0g 300.00 5000.00 1000.00 1 1.17107754E+01 1.72301161E-02-6.73568108E-06 1.20703436E-09-8.13362174E-14 2 -3.53147806E+03-3.33027234E+01 2.07740156E+00 3.43697607E-02-2.30033298E-06 3 -2.24450674E-08 1.15937398E-11-3.81366307E+02 1.88346165E+01 4 TS-R10 H 7C 3O 4 0g 300.00 5000.00 1000.00 1 1.38666668E+01 2.35203327E-02-9.14732225E-06 1.63285209E-09-1.09709138E-13 2 -9.82782762E+03-4.47693649E+01 2.05056351E+00 4.51856867E-02-5.97898573E-06 3 -2.47857290E-08 1.32442783E-11-5.98330624E+03 1.90516080E+01 4 OOC(C)[C]OO H 7C 3O 4 0g 300.00 5000.00 1000.00 1 1.52298509E+01 2.23733795E-02-8.48963069E-06 1.48953772E-09-9.88517066E-14 2 -1.97894893E+04-4.80044325E+01 4.09768267E+00 4.78582419E-02-2.01796177E-05 3 -8.89328492E-09 7.58328224E-12-1.64569081E+04 1.07787246E+01 4 [C]OC(CC)COO H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.51921149E+01 3.14107821E-02-1.21468749E-05 2.15895065E-09-1.44582283E-13 2 -2.98845460E+04-5.12513949E+01 2.60345585E+00 5.09213403E-02 2.05756988E-06 3 -3.73439123E-08 1.81725766E-11-2.55943747E+04 1.76587770E+01 4 TS-R11 H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.56080731E+01 3.03174133E-02-1.17877333E-05 2.10342028E-09-1.41275666E-13 2 -1.40603188E+04-5.34415283E+01 2.25563524E+00 5.10906313E-02 3.06002606E-06 3 -3.95184481E-08 1.91525396E-11-9.51817088E+03 1.96219310E+01 4 OOC(CC)[C]OO H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.69655106E+01 2.91709680E-02-1.11288868E-05 1.95972722E-09-1.30384359E-13 2 -2.37741570E+04-5.66720349E+01 4.46248785E+00 5.30473390E-02-9.93828206E-06 3 -2.45413962E-08 1.37563671E-11-1.97758263E+04 1.05651153E+01 4 [C]OC(CCC)COO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.69477221E+01 3.82095564E-02-1.47918933E-05 2.63082623E-09-1.76259687E-13 2 -3.39319032E+04-5.99728169E+01 2.75462562E+00 5.70895252E-02 1.06649899E-05 3 -5.17358690E-08 2.39746238E-11-2.89281392E+04 1.85155404E+01 4 TS-R12 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.73712530E+01 3.71080111E-02-1.44292840E-05 2.57464142E-09-1.72907412E-13 2 -1.81043437E+04-6.21090578E+01 2.39918652E+00 5.73584411E-02 1.14253684E-05 3 -5.36791480E-08 2.48756576E-11-1.28476362E+04 2.05949478E+01 4 OOC(CCC)[C]OO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.87231886E+01 3.59665669E-02-1.37723471E-05 2.43128531E-09-1.62038573E-13 2 -2.77870017E+04-6.53240706E+01 4.62197254E+00 5.91951148E-02-1.31441130E-06 3 -3.89356622E-08 1.95565381E-11-2.30767859E+04 1.14590655E+01 4 TS-R13 H 7C 3O 4 0g 300.00 5000.00 1000.00 1 1.38112444E+01 2.35818384E-02-9.17353919E-06 1.63779051E-09-1.10052330E-13 2 -1.08087668E+04-4.45934500E+01 2.24555503E+00 4.44406606E-02-5.24460602E-06 3 -2.48618060E-08 1.31199218E-11-7.01989961E+03 1.79819270E+01 4 OOC[C](C)OO H 7C 3O 4 0g 300.00 5000.00 1000.00 1 1.48225770E+01 2.28809224E-02-8.71971494E-06 1.53456596E-09-1.02062820E-13 2 -1.97410269E+04-4.50146401E+01 4.91441955E+00 4.12008296E-02-5.82941757E-06 3 -2.15761632E-08 1.16673629E-11-1.65463192E+04 8.40806854E+00 4 [O]OC(C)C(C)OO H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.55299666E+01 3.09846156E-02-1.19518866E-05 2.12052745E-09-1.41827992E-13 2 -3.19142572E+04-5.36994606E+01 2.45498389E+00 5.49217998E-02-8.59889703E-06 3 -2.68270065E-08 1.45319604E-11-2.76433257E+04 1.69625149E+01 4 TS-R14 H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.58898862E+01 2.99645686E-02-1.16262210E-05 2.07152975E-09-1.38984775E-13 2 -1.76197215E+04-5.54466783E+01 2.77571655E+00 5.23618297E-02-3.69412452E-06 3 -3.13328426E-08 1.59907802E-11-1.32434937E+04 1.58573620E+01 4 OOC(C)[C](C)OO H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.68908375E+01 2.92700287E-02-1.11745038E-05 1.96868448E-09-1.31022752E-13 2 -2.56707490E+04-5.72596911E+01 4.36831119E+00 5.39837577E-02-1.28398172E-05 3 -2.11987069E-08 1.24588452E-11-2.16937401E+04 9.91567866E+00 4 [O]OCC(CC)OO H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.52601902E+01 3.13166239E-02-1.21025183E-05 2.15011045E-09-1.43945588E-13 2 -2.97569000E+04-5.16956879E+01 2.11074005E+00 5.34700750E-02-2.51704219E-06 3 -3.37798445E-08 1.71376041E-11-2.53736941E+04 1.98229815E+01 4 TS-R15 H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.55396699E+01 3.03614976E-02-1.17995952E-05 2.10488592E-09-1.41343074E-13 2 -1.49700213E+04-5.38079027E+01 2.13435530E+00 5.18013513E-02 1.15661734E-06 3 -3.74820928E-08 1.83950153E-11-1.04349678E+04 1.94110921E+01 4 OOC[C](CC)OO H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.65629001E+01 2.96328211E-02-1.13307128E-05 1.99846151E-09-1.33114693E-13 2 -2.38021331E+04-5.38744991E+01 4.41256560E+00 5.06642234E-02-3.59386338E-06 3 -3.05835441E-08 1.57792719E-11-1.98016045E+04 1.20180366E+01 4 [O]OC(CC)C(C)OO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.72212884E+01 3.78274696E-02-1.46098061E-05 2.59418462E-09-1.73600327E-13 2 -3.56337907E+04-6.26414762E+01 2.53914093E+00 6.12558033E-02-3.90044822E-07 3 -4.07893752E-08 2.01727090E-11-3.06535360E+04 1.75863505E+01 4 TS-R16 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.75739511E+01 3.68064166E-02-1.42818474E-05 2.54455807E-09-1.70704946E-13 2 -2.04350009E+04-6.41157408E+01 2.70381017E+00 5.94434062E-02 3.09641240E-06 3 -4.40951469E-08 2.12516827E-11-1.53255701E+04 1.74385609E+01 4 OOC(CC)[C](C)OO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.83116488E+01 3.63857006E-02-1.39435329E-05 2.46277368E-09-1.64195671E-13 2 -2.98209494E+04-6.35924249E+01 5.50519371E+00 5.34677987E-02 9.31978939E-06 3 -4.73032096E-08 2.19986115E-11-2.53234873E+04 7.17879944E+00 4 [O]OCC(CCC)OO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.70187113E+01 3.81123559E-02-1.47462519E-05 2.62174259E-09-1.75605906E-13 2 -3.37848836E+04-6.03469624E+01 2.24358839E+00 5.97601525E-02 5.83081770E-06 3 -4.79376749E-08 2.28624343E-11-2.86855086E+04 2.08432606E+01 4 TS-R17 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.72903970E+01 3.71615346E-02-1.44442261E-05 2.57658378E-09-1.73003360E-13 2 -1.90805065E+04-6.24681539E+01 2.26798860E+00 5.80645811E-02 9.54660776E-06 3 -5.16655875E-08 2.41251285E-11-1.38312473E+04 2.03800349E+01 4 OOC[C](CCC)OO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.80906397E+01 3.66710027E-02-1.40755516E-05 2.48896279E-09-1.66081223E-13 2 -2.78429562E+04-6.24652379E+01 4.91667852E+00 5.40507692E-02 1.05500624E-05 3 -4.95258735E-08 2.29522073E-11-2.32103268E+04 1.03759326E+01 4 TS-R18 H 7C 3O 4 0g 300.00 5000.00 1000.00 1 1.36386035E+01 2.38623127E-02-9.31566890E-06 1.66738495E-09-1.12247535E-13 2 -1.35127663E+04-4.42890548E+01 1.04405405E+00 4.62250055E-02-3.43811645E-06 3 TS-R19 H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.57576535E+01 3.02180543E-02-1.17607013E-05 2.10010800E-09-1.41128285E-13 2 -2.01493768E+04-5.49694657E+01 1.68711893E+00 5.35767349E-02-5.77528345E-07 3 -3.70858432E-08 1.85134522E-11-1.54416260E+04 2.16488989E+01 4 OOC(C)C[C]OO H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.69389487E+01 2.92169598E-02-1.11529889E-05 1.96485181E-09-1.30769865E-13 2 -2.40762837E+04-5.68298860E+01 4.07369407E+00 5.41044947E-02-1.07772243E-05 3 -2.45338712E-08 1.39194085E-11-1.99831426E+04 1.22638729E+01 4 [O]OCC(C)COO H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.49896889E+01 3.16288425E-02-1.22389985E-05 2.17627509E-09-1.45787438E-13 2 -2.83208703E+04-5.06827222E+01 2.15150692E+00 5.19115770E-02 1.01383519E-06 3 -3.67644201E-08 1.80373714E-11-2.39640365E+04 1.95005496E+01 4 TS-R20 H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.55790955E+01 3.04190720E-02-1.18477398E-05 2.11672509E-09-1.42295752E-13 2 -1.85695781E+04-5.42715180E+01 1.97543254E+00 5.10778230E-02 4.79017984E-06 3 -4.18031032E-08 2.00240241E-11-1.39161221E+04 2.02940830E+01 4 OOCC(C)[C]OO H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.67654473E+01 2.94064820E-02-1.12335620E-05 1.98005011E-09-1.31828708E-13 2 -2.27313521E+04-5.51483178E+01 4.90698266E+00 4.89280357E-02-3.24358393E-07 3 -3.36033777E-08 1.68289193E-11-1.87843305E+04 9.39036327E+00 4 [O]OC(C)C(C)COO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.73054513E+01 3.77278136E-02-1.45660305E-05 2.58579610E-09-1.73010892E-13 2 -3.48297748E+04-6.12137941E+01 3.19881324E+00 5.84258583E-02 4.68973553E-06 3 -4.49997919E-08 2.14947987E-11-2.99522557E+04 1.63212566E+01 4 TS-R21 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.77191331E+01 3.67440567E-02-1.42779568E-05 2.54646004E-09-1.70959684E-13 2 -2.50627198E+04-6.52253641E+01 2.52454998E+00 5.90405578E-02 6.39233857E-06 3 -4.84719733E-08 2.30031588E-11-1.98119741E+04 1.82857881E+01 4 OOC(C)C(C)[C]OO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.89517863E+01 3.56497908E-02-1.36223802E-05 2.40125729E-09-1.59867347E-13 2 -2.85569435E+04-6.71704133E+01 4.48542202E+00 6.17733000E-02-7.79974808E-06 3 -3.28119292E-08 1.75115799E-11-2.38457374E+04 1.10189775E+01 4 [O]OC(C)(C)CCOO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.74521637E+01 3.75843330E-02-1.45078325E-05 2.57504513E-09-1.72268933E-13 2 -3.55813147E+04-6.46685451E+01 1.35782819E+00 6.95074633E-02-1.83843087E-05 3 -2.42572225E-08 1.46353779E-11-3.04338921E+04 2.17356663E+01 4 TS-R22 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.81275349E+01 3.62711064E-02-1.40701611E-05 2.50644365E-09-1.68132472E-13 2 -2.64293213E+04-6.78670605E+01 1.28803805E+00 6.81170276E-02-1.29625175E-05 3 -3.12571770E-08 1.74098446E-11-2.09812615E+04 2.28869156E+01 4 OOC(C)(C)C[C]OO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.92778373E+01 3.53041890E-02-1.34771627E-05 2.37399440E-09-1.57971431E-13 2 -3.04750972E+04-6.98498718E+01 3.19537423E+00 7.09584287E-02-2.76282728E-05 3 -1.48131677E-08 1.15459231E-11-2.55677462E+04 1.54430569E+01 4 [O]OCCC(C)OO H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.51495516E+01 3.14204622E-02-1.21426794E-05 2.15722583E-09-1.44420194E-13 2 -2.96539577E+04-5.18816278E+01 1.69878871E+00 5.51714353E-02-5.78855831E-06 3 -3.08713702E-08 1.61703409E-11-2.52230979E+04 2.10111236E+01 4 TS-R23 H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.57789879E+01 3.01694973E-02-1.17342402E-05 2.09445037E-09-1.40703663E-13 2 -2.05971039E+04-5.56724993E+01 1.30438785E+00 5.60292448E-02-5.92367891E-06 3 -3.21711296E-08 1.68689666E-11-1.58458988E+04 2.26935829E+01 4 [O]OC(C)CC(C)OO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.72279488E+01 3.78345025E-02-1.46156527E-05 2.59557738E-09-1.73709343E-13 2 -3.62945739E+04-6.29102309E+01 1.97453858E+00 6.41137772E-02-5.80736731E-06 3 -3.62021083E-08 1.87180651E-11-3.12202693E+04 1.99535324E+01 4 TS-R24 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.79014493E+01 3.65230742E-02-1.41786784E-05 2.52709551E-09-1.69580433E-13 2 -2.72670603E+04-6.63678805E+01 2.01223785E+00 6.30758975E-02-2.49042965E-06 3 -4.04152583E-08 2.03490646E-11-2.19433921E+04 2.01485672E+01 4 OOC(C)C[C](C)OO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.85859051E+01 3.60962395E-02-1.38231627E-05 2.44040641E-09-1.62653811E-13 2 -3.04598524E+04-6.53752050E+01 4.78235089E+00 5.83677787E-02-5.03605418E-07 3 -3.89415269E-08 1.93678438E-11-2.58146969E+04 9.92989566E+00 4 [O]OCC(C)C(C)OO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.70954327E+01 3.79733570E-02-1.46737081E-05 2.60645066E-09-1.74464552E-13 2 -3.45119438E+04-6.19783402E+01 2.32096933E+00 6.14802090E-02-1.75172725E-07 3 -4.12265221E-08 2.03557726E-11-2.94961741E+04 1.87728766E+01 4 TS-R25 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.77157881E+01 3.67133148E-02-1.42570704E-05 2.54163497E-09-1.70583421E-13 2 -2.53947087E+04-6.61265080E+01 2.00070826E+00 6.21101386E-02-1.32567284E-07 3 -4.25319999E-08 2.10244338E-11-2.00819064E+04 1.96660536E+01 4 OOCC(C)[C](C)OO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.84222831E+01 3.62878183E-02-1.39075601E-05 2.45666338E-09-1.63801820E-13 2 -2.83901924E+04-6.45457849E+01 5.48303287E+00 5.38257363E-02 8.81672052E-06 3 -4.70765850E-08 2.19824982E-11-2.38630448E+04 6.88300747E+00 4 [O]OCCC(CC)OO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.68967371E+01 3.82154476E-02-1.47831633E-05 2.62791743E-09-1.76000311E-13 2 -3.36654924E+04-6.06183007E+01 1.93005706E+00 6.09519386E-02 3.49673750E-06 3 -4.58131875E-08 2.21433536E-11-2.85390282E+04 2.14286028E+01 4 TS-R26 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.74988851E+01 3.69636786E-02-1.43676318E-05 2.56305908E-09-1.72105635E-13 2 -2.47438838E+04-6.46427784E+01 1.20741427E+00 6.32755070E-02 7.13118393E-07 3 -4.49831344E-08 2.22003787E-11-1.92487473E+04 2.42675048E+01 4 OOCC[C](CC)OO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.80955394E+01 3.66495924E-02-1.40634238E-05 2.48638680E-09-1.65890590E-13 2 -2.78341832E+04-6.14979004E+01 5.42468515E+00 5.13184087E-02 1.60244786E-05 3 -5.43750462E-08 2.45451856E-11-2.32768558E+04 9.06507963E+00 4 [O]OC(C)C(C)C(C)OO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.91746029E+01 4.43547018E-02-1.71256734E-05 3.04004610E-09-2.03386814E-13 2 -4.06056653E+04-7.34307830E+01 2.41964920E+00 7.15568336E-02-2.72492850E-06 3 -4.42115932E-08 2.21163444E-11-3.49314150E+04 1.80425028E+01 4 TS-R27 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.98565469E+01 4.30364545E-02-1.66862799E-05 2.97115626E-09-1.99231456E-13 2 -3.18639200E+04-7.71848170E+01 2.54384181E+00 7.00776285E-02 1.50442604E-06 3 -4.92634600E-08 2.40322772E-11-2.59518411E+04 1.75897212E+01 4 OOC(C)C(C)[C](C)OO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 2.06941789E+01 4.24514103E-02-1.62652778E-05 2.87228969E-09-1.91463473E-13 2 -3.55084625E+04-7.67842046E+01 5.31962059E+00 6.57292295E-02 3.10899177E-06 3 -4.78829976E-08 2.32112153E-11-3.02485602E+04 7.49126028E+00 4 TS-R28 H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.54633856E+01 3.05768280E-02-1.19232216E-05 2.13203900E-09-1.43416018E-13 2 -1.80521106E+04-5.46517335E+01 7.66495080E-01 5.43936707E-02 1.93895794E-06 3 -4.14497374E-08 2.03955487E-11-1.31186976E+04 2.54890350E+01 4 [O]OCC(C)CCOO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.66984964E+01 3.84574601E-02-1.48917783E-05 2.64904965E-09-1.77501651E-13 2 -3.31299507E+04-6.03980818E+01 1.52441501E+00 6.21441117E-02 1.39025387E-06 3 -4.38123899E-08 2.14157652E-11-2.79552037E+04 2.26515433E+01 4 TS-R29 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.74205512E+01 3.71375277E-02-1.44619910E-05 2.58321103E-09-1.73617601E-13 2 -2.31635427E+04-6.49304706E+01 1.42877993E+00 6.05770479E-02 7.72746703E-06 3 -5.18862665E-08 2.45854405E-11-1.76485381E+04 2.29380107E+01 4 OOCC(C)C[C]OO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.85457083E+01 3.61889534E-02-1.38742177E-05 2.45140802E-09-1.63484409E-13 2 -2.68020267E+04-6.45183245E+01 4.54810267E+00 5.76719805E-02 3.45744868E-06 3 -4.39474634E-08 2.13548310E-11-2.20496240E+04 1.20846266E+01 4 [O]OC(C)C(C)CCOO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.87945663E+01 4.48265642E-02-1.73399953E-05 3.08210726E-09-2.06394281E-13 2 -3.92271159E+04-7.16394314E+01 1.64575292E+00 7.19572092E-02-3.40749190E-07 3 -4.77146336E-08 2.35236960E-11-3.33860013E+04 2.21549570E+01 4 TS-R30 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.95593930E+01 4.34440617E-02-1.68803920E-05 3.01031381E-09-2.02081546E-13 2 -2.86760287E+04-7.61644060E+01 1.58973550E+00 7.03522097E-02 6.04806485E-06 3 -5.58980935E-08 2.67545653E-11-2.24972447E+04 2.24545516E+01 4 OOC(C)C(C)C[C]OO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 2.07306244E+01 4.24717155E-02-1.62882411E-05 2.87830822E-09-1.91961601E-13 2 -3.31173781E+04-7.65660653E+01 4.22141736E+00 7.00133077E-02-3.05720579E-06 3 -4.38882100E-08 2.22356001E-11-2.76094126E+04 1.32689744E+01 4 [O]OC(C)C(C)C(C)COO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.08150554E+01 5.12817213E-02-1.98256611E-05 3.52233294E-09-2.35791242E-13 2 -4.40817887E+04-8.21939312E+01 2.48428036E+00 7.75030692E-02 6.67976901E-06 3 -5.93788174E-08 2.81722363E-11-3.76861813E+04 1.87820201E+01 4 TS-R31 H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.14509770E+01 5.00285300E-02-1.94186775E-05 3.46022466E-09-2.32143412E-13 2 -3.30051304E+04-8.72678440E+01 1.24918324E+00 8.11075842E-02 3.48183598E-06 3 -5.94710176E-08 2.88237790E-11-2.60884876E+04 2.34245753E+01 4 OOC(C)C(C)C(C)[C]OO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.27360261E+01 4.89302713E-02-1.87727202E-05 3.31804458E-09-2.21313672E-13 2 -3.67250894E+04-8.80470734E+01 3.89437204E+00 8.12747514E-02-6.84332024E-06 3 -4.64022446E-08 2.39789078E-11-3.04721907E+04 1.42846736E+01 4 [O]OCCCC(C)OO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.68695040E+01 3.82481402E-02-1.47975498E-05 2.63067022E-09-1.76193291E-13 2 -3.44282757E+04-6.10983729E+01 1.38542751E+00 6.39546986E-02-2.79383963E-06 3 -4.00375736E-08 2.01929598E-11-2.92305471E+04 2.32538757E+01 4 TS-R32 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.76067562E+01 3.68824442E-02-1.43414245E-05 2.55906013E-09-1.71869870E-13 2 -2.54064639E+04-6.59735209E+01 1.20015919E+00 6.35585921E-02 3.24641371E-07 3 -4.47961738E-08 2.21751282E-11-1.98828054E+04 2.35177300E+01 4 [O]OCCCC(CC)OO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.86161733E+01 4.50461302E-02-1.74398618E-05 3.10176861E-09-2.07804538E-13 2 -3.84985087E+04-6.99401545E+01 1.66018475E+00 6.94996277E-02 6.96292692E-06 3 -5.53901519E-08 2.62983906E-11-3.26113674E+04 2.33681288E+01 4 TS-R33 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.93350128E+01 4.36667752E-02-1.69704475E-05 3.02682263E-09-2.03211819E-13 2 -2.95253831E+04-7.48312807E+01 1.15083121E+00 7.06069009E-02 7.32601648E-06 3 -5.79241934E-08 2.76104610E-11-2.32650658E+04 2.50198965E+01 4 OOCCC[C](CC)OO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.98872192E+01 4.34062318E-02-1.66900852E-05 2.95476572E-09-1.97323438E-13 2 -3.21424393E+04-7.07892582E+01 5.18434324E+00 5.96138135E-02 2.05005829E-05 3 -6.52384746E-08 2.92231877E-11-2.68034832E+04 1.13148262E+01 4 [O]OCCC(C)C(C)OO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.88766259E+01 4.47278180E-02-1.72959217E-05 3.07355340E-09-2.05787297E-13 2 -3.92647617E+04-7.15006144E+01 2.13903226E+00 6.98785378E-02 3.48760792E-06 3 -5.10163853E-08 2.46027530E-11-3.34986101E+04 2.03692136E+01 4 TS-R34 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.95735168E+01 4.33945280E-02-1.68510836E-05 3.00380612E-09-2.01582181E-13 2 -3.00825219E+04-7.64660994E+01 1.80416683E+00 6.98782179E-02 6.17711377E-06 3 -5.55982854E-08 2.65735401E-11-2.39651411E+04 2.10872832E+01 4 OOCCC(C)[C](C)OO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 2.01291495E+01 4.31142795E-02-1.65589945E-05 2.92918419E-09-1.95500088E-13 2 -3.25286929E+04-7.35915202E+01 5.00632916E+00 6.29384264E-02 1.18224209E-05 3 -5.66696094E-08 2.62434223E-11-2.71934439E+04 1.00826801E+01 4 [O]OCC(C)C(C)C(C)OO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.08351545E+01 5.12497337E-02-1.98102073E-05 3.51924710E-09-2.35569953E-13 2 -4.32595241E+04-8.24787927E+01 1.84185808E+00 8.05361528E-02 1.28505076E-06 3 -5.50859638E-08 2.68840847E-11-3.67468128E+04 2.16038632E+01 4 TS-R35 H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.15251053E+01 4.99383209E-02-1.93777204E-05 3.45215584E-09-2.31563926E-13 2 -3.45175061E+04-8.72419373E+01 1.90896222E+00 7.88031327E-02 6.78279576E-06 3 -6.16789119E-08 2.93932145E-11-2.77297060E+04 2.05804584E+01 4 OOCC(C)C(C)[C](C)OO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.22899660E+01 4.94244966E-02-1.89846965E-05 3.35826509E-09-2.24127367E-13 2 -3.80953845E+04-8.45586426E+01 5.55424758E+00 7.04146814E-02 1.52742099E-05 3 -6.55770598E-08 3.01097056E-11-3.21380349E+04 8.28623243E+00 4 TS-R36 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.72345478E+01 3.73658512E-02-1.45656726E-05 2.60360018E-09-1.75078813E-13 2 -2.19986438E+04-6.35768787E+01 1.19137636E+00 5.98112610E-02 1.10868401E-05 3 -5.57000770E-08 2.60001260E-11-1.64146320E+04 2.48327772E+01 4 [O]OCCCC(C)COO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.84984913E+01 4.51926504E-02-1.75064276E-05 3.11482656E-09-2.08737651E-13 2 -3.71461513E+04-6.98316095E+01 2.10154277E+00 6.63956928E-02 1.35494301E-05 3 -6.12354588E-08 2.81939535E-11-3.13254671E+04 2.10172562E+01 4 TS-R37 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.92231611E+01 4.38665407E-02-1.70729942E-05 3.04816117E-09-2.04788872E-13 2 -2.76935443E+04-7.43683029E+01 1.52969760E+00 6.75506838E-02 1.42276746E-05 3 -6.42006043E-08 2.96668625E-11-2.14683120E+04 2.34311951E+01 4 OOCCCC(C)[C]OO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 2.02939921E+01 4.29663229E-02-1.65034837E-05 2.91956081E-09-1.94868457E-13 2 -3.08511374E+04-7.27866146E+01 5.11208496E+00 6.18789294E-02 1.56136061E-05 3 -6.12800961E-08 2.80813936E-11-2.54635360E+04 1.14137123E+01 4 TS-R38 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.93702586E+01 4.36932484E-02-1.69963335E-05 3.03335083E-09-2.03740759E-13 2 -2.88565024E+04-7.50202261E+01 1.22565837E+00 6.99771288E-02 9.06237879E-06 3 -5.96729006E-08 2.82191724E-11-2.25783200E+04 2.47651574E+01 4 OOC(C)CCC[C]OO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 2.04592027E+01 4.27971399E-02-1.64340230E-05 2.90672883E-09-1.93986384E-13 2 -3.23481699E+04-7.41110846E+01 4.47462839E+00 6.60164549E-02 7.18107111E-06 3 -5.39261829E-08 2.57133517E-11-2.68449751E+04 1.37150208E+01 4 [O]OCCCCC(C)OO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.85814321E+01 4.50625622E-02-1.74422381E-05 3.10172064E-09-2.07779664E-13 2 -3.81471248E+04-7.04919697E+01 1.41284790E+00 7.05293092E-02 5.11761158E-06 3 -5.38812091E-08 2.58316650E-11-3.22235689E+04 2.38068154E+01 4 TS-R39 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.93724019E+01 4.36604900E-02-1.69755007E-05 3.02863888E-09-2.03377019E-13 2 -2.96124542E+04-7.55380043E+01 1.06026581E+00 7.13094432E-02 5.76951010E-06 3 -5.64206110E-08 2.70785820E-11-2.33306126E+04 2.48962031E+01 4 [O]OCCCCC(CC)OO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.03031822E+01 5.18809662E-02-2.00917618E-05 3.57402058E-09-2.39467698E-13 2 -4.20150546E+04-7.95421691E+01 1.45068843E+00 7.72134814E-02 1.26357443E-05 3 -6.72598904E-08 3.12886632E-11-3.53691936E+04 2.46784862E+01 4 TS-R40 H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.09781275E+01 5.05952383E-02-1.96721050E-05 3.50955044E-09-2.35652919E-13 2 -3.31370539E+04-8.45339643E+01 5.70353175E-01 8.00340451E-02 9.69532722E-06 3 -6.68097611E-08 3.15863213E-11-2.60570530E+04 2.77581926E+01 4 OOCCCC[C](CC)OO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.17356938E+01 5.01045861E-02-1.92923771E-05 3.41855248E-09-2.28435009E-13 2 -3.59862893E+04-7.98841202E+01 5.77385146E+00 6.41254162E-02 3.19928690E-05 3 -8.20475377E-08 3.58040658E-11-3.00017988E+04 1.01553900E+01 4 [O]OCC(C)CCC(C)OO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.06133349E+01 5.15399687E-02-1.99451942E-05 3.54608974E-09-2.37505080E-13 2 -4.36111636E+04-8.12057740E+01 1.86693707E+00 7.79766241E-02 8.59328604E-06 3 -6.25271269E-08 2.95092954E-11-3.70605321E+04 2.21314022E+01 4 TS-R41 H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.13337296E+01 5.02090009E-02-1.95074788E-05 3.47835948E-09-2.33470201E-13 2 -3.45368422E+04-8.57481584E+01 1.63420418E+00 7.78131033E-02 1.11627079E-05 3 -6.66862779E-08 3.12585846E-11-2.76541620E+04 2.28664531E+01 4 OOCC(C)CC[C](C)OO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.20136358E+01 4.98150894E-02-1.91715709E-05 3.39593441E-09-2.26863662E-13 2 -3.70084792E+04-8.18126248E+01 5.69812334E+00 6.70038891E-02 2.42503755E-05 3 -7.43043487E-08 3.30888121E-11-3.10308911E+04 9.52470606E+00 4 [O]OCCCCCCOO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.81335816E+01 4.55943310E-02-1.76789688E-05 3.14767434E-09-2.11043541E-13 2 -3.59300711E+04-6.84651209E+01 1.58365563E+00 6.60696347E-02 1.65613650E-05 3 -6.48817551E-08 2.95659927E-11-3.00096655E+04 2.34581118E+01 4 TS-R42 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.89583568E+01 4.41879818E-02-1.72176827E-05 3.07643363E-09-2.06805686E-13 2 -2.50166244E+04-7.36182067E+01 3.48329052E-01 7.10200012E-02 9.84263272E-06 3 -6.15259856E-08 2.90260657E-11-1.85696483E+04 2.87619624E+01 4 OOCCCCC[C]OO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 2.00285962E+01 4.33187802E-02-1.66682410E-05 2.95239663E-09-1.97238370E-13 2 -3.04117991E+04-7.09477650E+01 4.64613033E+00 6.12472062E-02 1.98210622E-05 3 -6.63833312E-08 3.00266732E-11-2.48951369E+04 1.46603554E+01 4 [O]OCCCCCCCOO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.00350119E+01 5.22108310E-02-2.02419001E-05 3.60359919E-09-2.41590371E-13 2 -3.84799115E+04-7.73127082E+01 2.04717842E+00 7.13329379E-02 2.66334484E-05 3 -8.05488679E-08 3.58028272E-11-3.18837236E+04 2.33812513E+01 4 TS-R43 H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.06551079E+01 5.10267758E-02-1.98745307E-05 3.54998733E-09-2.38576267E-13 2 -2.91052579E+04-8.48868585E+01-8.88533134E-01 8.37028936E-02 6.35193354E-06 3 -6.57759913E-08 3.16276268E-11-2.17190492E+04 3.32416091E+01 4 OOCCCCCC[C]OO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.18372610E+01 5.00629453E-02-1.92908521E-05 3.42014199E-09-2.28632577E-13 2 -3.44802824E+04-8.01996493E+01 4.31543428E+00 7.01059430E-02 2.31580470E-05 3 -7.62507185E-08 3.43826668E-11-2.81662498E+04 1.74351216E+01 4 TS-R44 H 7C 3O 4 0g 300.00 5000.00 1000.00 1 1.39760949E+01 2.34391638E-02-9.12211847E-06 1.62920684E-09-1.09507456E-13 2 -6.44200113E+03-4.47759802E+01 1.84025412E+00 4.56114792E-02-5.31771528E-06 3 -2.63656281E-08 1.39979179E-11-2.49998917E+03 2.07655848E+01 4 OOC(COO)[C] H 7C 3O 4 0g 300.00 5000.00 1000.00 1 1.56901241E+01 2.18579369E-02-8.26750366E-06 1.44728595E-09-9.58915348E-14 2 -1.67314050E+04-5.03583213E+01 4.25396154E+00 4.94272599E-02-2.42031592E-05 3 -5.42016448E-09 6.53806516E-12-1.33904627E+04 9.65408214E+00 4 TS-R45 H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.57228559E+01 3.02386407E-02-1.17655707E-05 2.10059116E-09-1.41142313E-13 2 -1.15579961E+04-5.35143690E+01 1.89605034E+00 5.22264283E-02 2.42553739E-06 3 -4.00108531E-08 1.95589527E-11-6.88889484E+03 2.20011050E+01 4 OOC(CCOO)[C] H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.74068776E+01 2.86603993E-02-1.09053199E-05 1.91681295E-09-1.27360578E-13 2 -2.14804084E+04-5.77484737E+01 4.62574793E+00 5.43587423E-02-1.32036379E-05 3 -2.19118289E-08 1.30342794E-11-1.74744740E+04 1.06234456E+01 4 TS-R46 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.74747073E+01 3.70285544E-02-1.44039470E-05 2.57089487E-09-1.72695998E-13 2 -1.59824993E+04-6.21866684E+01 2.02754714E+00 5.84720647E-02 1.08983487E-05 3 -5.43138019E-08 2.53415358E-11-1.05986487E+04 2.29760077E+01 4 OOC(CCCOO)[C] H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.91483606E+01 3.54678515E-02-1.35525694E-05 2.38895170E-09-1.59049458E-13 2 -2.57546656E+04-6.70351315E+01 4.61692945E+00 6.12138434E-02-5.81182280E-06 3 -3.53215786E-08 1.85353083E-11-2.10092145E+04 1.15989578E+01 4 TS-R47 H 7C 3O 4 0g 300.00 5000.00 1000.00 1 1.35721149E+01 2.39390499E-02-9.34850510E-06 1.67353199E-09-1.12670965E-13 2 -6.10027570E+03-4.22477182E+01 2.31950248E+00 4.02641632E-02 7.07759288E-06 3 -3.77252995E-08 1.77397256E-11-2.22390605E+03 1.95932274E+01 4 OOC[C]COO H 7C 3O 4 0g 300.00 5000.00 1000.00 1 1.47563850E+01 2.29368025E-02-8.74111441E-06 1.53846125E-09-1.02332368E-13 2 -1.57251648E+04-4.31234670E+01 5.07249499E+00 3.86660566E-02 1.21006772E-06 3 -2.89397157E-08 1.43410013E-11-1.25061394E+04 9.59738640E+00 4 TS-R48 H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.53267154E+01 3.07129683E-02-1.19770998E-05 2.14165016E-09-1.44056859E-13 2 -1.09461267E+04-5.08971433E+01 2.42253760E+00 4.67708401E-02 1.49068043E-05 3 -5.14187841E-08 2.33185017E-11-6.35657852E+03 2.07034375E+01 4 OOC[C]CCOO H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.67029104E+01 2.95796919E-02-1.13311154E-05 2.00116760E-09-1.33423283E-13 2 -2.06976397E+04-5.25133479E+01 5.35526492E+00 4.53927128E-02 7.97247319E-06 3 -4.14193662E-08 1.94671690E-11-1.67745297E+04 9.95982926E+00 4 TS-R49 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.70928328E+01 3.74922388E-02-1.46120968E-05 2.61144777E-09-1.75581283E-13 2 -1.51239150E+04-5.95142357E+01 2.61302486E+00 5.28069256E-02 2.37171547E-05 3 -6.59737836E-08 2.91726825E-11-9.82770570E+03 2.15223816E+01 4 OOC[C]CCCOO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.83484228E+01 3.64431007E-02-1.39914453E-05 2.47459773E-09-1.65150212E-13 2 -2.48788955E+04-6.17811596E+01 5.35267117E+00 5.16876670E-02 1.67085236E-05 3 -5.61106108E-08 2.54078242E-11-2.02300471E+04 1.05034222E+01 4 TS-R50 H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.54861823E+01 3.04934081E-02-1.18724899E-05 2.12055074E-09-1.42521549E-13 2 -1.30531172E+04-5.26313655E+01 2.93162054E+00 4.68161622E-02 1.17934116E-05 3 -4.70584622E-08 2.15423590E-11-8.61226968E+03 1.68828226E+01 4 OOC[C](C)COO H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.63516307E+01 2.99148563E-02-1.14627445E-05 2.02478150E-09-1.35013932E-13 2 -2.23030667E+04-5.11327538E+01 5.90430826E+00 4.14577291E-02 1.53552289E-05 3 -4.72475516E-08 2.11720958E-11-1.85285720E+04 7.15787878E+00 4 TS-R51 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.72433569E+01 3.72701120E-02-1.45035404E-05 2.58927499E-09-1.73956067E-13 2 -1.74133337E+04-6.12427922E+01 3.07444504E+00 5.33336349E-02 1.92856426E-05 3 -6.02432233E-08 2.69020564E-11-1.22722473E+04 1.78185877E+01 4 OOC[C](C)CCOO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.82003249E+01 3.65881350E-02-1.40487980E-05 2.48488124E-09-1.65840690E-13 2 -2.71363111E+04-6.12667874E+01 5.73327729E+00 4.99638235E-02 1.89487718E-05 3 -5.71779728E-08 2.55266933E-11-2.26021266E+04 8.41499900E+00 4 [O]OCC(C)CCCOO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.85075413E+01 4.51910013E-02-1.75075918E-05 3.11525721E-09-2.08777218E-13 2 -3.75357971E+04-7.01667391E+01 1.76539451E+00 6.81210369E-02 1.02441080E-05 3 -5.84067151E-08 2.72876431E-11-3.16578582E+04 2.22755391E+01 4 TS-R52 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.89935724E+01 4.40619772E-02-1.71428013E-05 3.05975329E-09-2.05522320E-13 2 -2.17117361E+04-6.98568736E+01 3.20461782E+00 5.95827053E-02 2.77460213E-05 3 -7.45284262E-08 3.26767923E-11-1.58559330E+04 1.88499437E+01 4 OOC[C](C)CCCOO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.99781364E+01 4.33600080E-02-1.66818808E-05 2.95445762E-09-1.97356039E-13 2 -3.11373798E+04-6.98280135E+01 5.93191667E+00 5.60299014E-02 2.76552237E-05 3 -7.16187914E-08 3.13384116E-11-2.58965282E+04 9.30226941E+00 4 TS-R53 H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.58850736E+01 3.01054848E-02-1.17199581E-05 2.09332865E-09-1.40700735E-13 2 -1.67234456E+04-5.60742482E+01 4.90507570E-01 5.83568026E-02-7.16574135E-06 3 -3.32744244E-08 1.77566925E-11-1.17315396E+04 2.70284904E+01 4 OOCC(COO)[C] H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.72708641E+01 2.88601946E-02-1.10023510E-05 1.93652568E-09-1.28799274E-13 2 -1.94209022E+04-5.77133107E+01 4.65675606E+00 5.30210954E-02-9.65987905E-06 3 -2.52994689E-08 1.41689587E-11-1.54026539E+04 1.00731815E+01 4 TS-R54 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.76558568E+01 3.68768242E-02-1.43510551E-05 2.56234120E-09-1.72168599E-13 2 -2.06175475E+04-6.45354289E+01 6.25280129E-01 6.46052835E-02 1.36739492E-06 3 -4.76903835E-08 2.35923562E-11-1.49062948E+04 2.82987117E+01 4 OOCC(CCOO)[C] H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.90759157E+01 3.55523122E-02-1.35899584E-05 2.39619631E-09-1.59563745E-13 2 -2.41608828E+04-6.67525644E+01 4.76480217E+00 5.99534340E-02-3.03576118E-06 3 -3.78210973E-08 1.93525110E-11-1.94381177E+04 1.09287685E+01 4 TS-R55 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.94109711E+01 4.36691276E-02-1.69917441E-05 3.03322291E-09-2.03768791E-13 2 -2.48468171E+04-7.32559409E+01 7.50393125E-01 7.09265853E-02 9.64621341E-06 3 -6.17887502E-08 2.92988494E-11-1.84197182E+04 2.92655960E+01 4 OOCC(CCCOO)[C] H 13C 6O 4 0g 300.00 5000.00 1000.00 1 2.08045969E+01 4.23848032E-02-1.62503727E-05 2.87110358E-09-1.91458400E-13 2 -2.80879174E+04-7.51388881E+01 4.98243220E+00 6.56690001E-02 6.45024838E-06 3 -5.29191290E-08 2.53622475E-11-2.26641303E+04 1.16992131E+01 4 TS-R56 H 9C 4O 4 0g 300.00 5000.00 1000.00 1 1.55537346E+01 3.05040793E-02-1.18981210E-05 2.12795605E-09-1.43160727E-13 2 -1.67478681E+04-5.34826689E+01 1.20724729E+00 5.25957503E-02 5.23308310E-06 3 -4.42417770E-08 2.12898632E-11-1.18737720E+04 2.50340653E+01 4 TS-R57 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.73077748E+01 3.72811193E-02-1.45285843E-05 2.59648517E-09-1.74577790E-13 2 -2.12731136E+04-6.20334554E+01 1.38317873E+00 5.87928547E-02 1.35602306E-05 3 -5.82904562E-08 2.69636106E-11-1.56996554E+04 2.58930629E+01 4 OOCC[C]CCOO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.84458056E+01 3.63745737E-02-1.39705718E-05 2.47156458E-09-1.64978717E-13 2 -2.52958660E+04-6.23039726E+01 5.07403995E+00 5.37002085E-02 1.24657071E-05 3 -5.22913771E-08 2.41439432E-11-2.05930533E+04 1.16707296E+01 4 TS-R58 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.90755333E+01 4.40601647E-02-1.71638538E-05 3.06637694E-09-2.06110749E-13 2 -2.54061212E+04-7.05710383E+01 1.56921110E+00 6.48267400E-02 2.24227376E-05 3 -7.29226246E-08 3.28507020E-11-1.91236692E+04 2.68269034E+01 4 OOCC[C]CCCOO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 2.02112714E+01 4.31606331E-02-1.66097693E-05 2.94229731E-09-1.96574536E-13 2 -2.93304298E+04-7.09379873E+01 5.32396194E+00 5.94699180E-02 2.17302725E-05 3 -6.71851764E-08 3.00923840E-11-2.39312166E+04 1.21912857E+01 4 [O]OCCC(C)COO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.67524750E+01 3.84173154E-02-1.48788126E-05 2.64705194E-09-1.77382152E-13 2 -3.35631508E+04-6.04022043E+01 1.97464426E+00 6.01018095E-02 5.24420015E-06 3 -4.71011566E-08 2.24678900E-11-2.84526262E+04 2.08244607E+01 4 TS-R59 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.74714139E+01 3.70803680E-02-1.44370226E-05 2.57839435E-09-1.73275947E-13 2 -2.30098509E+04-6.37775850E+01 2.21246157E+00 5.75532694E-02 1.24214674E-05 3 -5.52554706E-08 2.55152871E-11-1.76454013E+04 2.05500783E+01 4 OOCC[C](C)COO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.82005603E+01 3.65879149E-02-1.40487123E-05 2.48486592E-09-1.65839658E-13 2 -2.71363455E+04-6.12669026E+01 5.73334104E+00 4.99653047E-02 1.89445372E-05 3 -5.71737013E-08 2.55251981E-11-2.26021722E+04 8.41547343E+00 4 [O]OCCC(C)CCOO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.84750427E+01 4.52212445E-02-1.75193476E-05 3.11735894E-09-2.08918743E-13 2 -3.69280168E+04-7.01142146E+01 1.60176191E+00 6.86941770E-02 9.35368350E-06 3 -5.77523381E-08 2.71020386E-11-3.10235033E+04 2.29592533E+01 4 TS-R60 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.92240885E+01 4.38571756E-02-1.70670727E-05 3.04681707E-09-2.04684570E-13 2 -2.71988865E+04-7.26781375E+01 2.23255784E+00 6.44957244E-02 1.93713854E-05 3 -6.81603479E-08 3.08315807E-11-2.11086635E+04 2.17776523E+01 4 OOCC[C](C)CCOO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 2.01000799E+01 4.32712180E-02-1.66536938E-05 2.95017354E-09-1.97102499E-13 2 -3.06323576E+04-6.93983162E+01 6.24206435E+00 5.54297316E-02 2.80123136E-05 3 -7.14829115E-08 3.11926230E-11-2.54394650E+04 8.76864064E+00 4 [O]OCCC(C)CCCOO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.01450563E+01 5.20758548E-02-2.01797976E-05 3.59122686E-09-2.40694130E-13 2 -4.05438677E+04-7.90513202E+01 1.81675425E+00 7.43948791E-02 1.86009818E-05 3 -7.24675351E-08 3.29477701E-11-3.39593613E+04 2.28613826E+01 4 TS-R61 H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.09858273E+01 5.06429622E-02-1.97052789E-05 3.51727393E-09-2.36257519E-13 2 -3.14020121E+04-8.12451228E+01 2.41683083E+00 7.04699623E-02 2.84150900E-05 3 -8.29815066E-08 3.67861757E-11-2.46013714E+04 2.26732677E+01 4 OOCC[C](C)CCCOO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.18438347E+01 5.00830527E-02-1.93044154E-05 3.42315323E-09-2.28858509E-13 2 -3.44974648E+04-7.90281897E+01 6.34112916E+00 6.18106270E-02 3.62029637E-05 3 -8.54859410E-08 3.68582934E-11-2.85832441E+04 8.90566817E+00 4 TS-R62 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.76127482E+01 3.69390354E-02-1.43809450E-05 2.56837013E-09-1.72606389E-13 2 -2.05234674E+04-6.57307736E+01 7.38598053E-01 6.38291601E-02 2.86191756E-06 3 -4.88508442E-08 2.39154444E-11-1.48308033E+04 2.64067553E+01 4 OOCCC(COO)[C] H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.90110434E+01 3.56462810E-02-1.36351968E-05 2.40533269E-09-1.60227761E-13 2 -2.44679163E+04-6.65258249E+01 4.73599869E+00 5.95108938E-02-1.66397757E-06 3 -3.92131141E-08 1.98360545E-11-1.97320371E+04 1.10801385E+01 4 TS-R63 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.93862975E+01 4.37065175E-02-1.70100962E-05 3.03697089E-09-2.04043182E-13 2 -2.45161875E+04-7.46175158E+01 7.49202353E-01 7.07745272E-02 9.98072563E-06 3 -6.20167766E-08 2.93430800E-11-1.80865001E+04 2.78208647E+01 4 OOCCC(CCOO)[C] H 13C 6O 4 0g 300.00 5000.00 1000.00 1 2.07878196E+01 4.23982202E-02-1.62548738E-05 2.87180867E-09-1.91500731E-13 2 -2.84746934E+04-7.53941578E+01 4.98906672E+00 6.55858715E-02 6.60587870E-06 3 -5.30421122E-08 2.53989019E-11-2.30558340E+04 1.13307625E+01 4 TS-R64 H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.11460752E+01 5.04980166E-02-1.96514742E-05 3.50810415E-09-2.35666577E-13 2 -2.86631887E+04-8.32201042E+01 9.26281981E-01 7.68080134E-02 1.88668730E-05 3 -7.66660544E-08 3.52324228E-11-2.15229273E+04 2.86998981E+01 4 OOCCC(CCCOO)[C] H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.25329189E+01 4.92041408E-02-1.89020662E-05 3.34400741E-09-2.23197106E-13 2 -3.25994191E+04-8.39267997E+01 5.12879171E+00 7.17112107E-02 1.53806634E-05 3 -6.76221796E-08 3.12707736E-11-2.64644132E+04 1.23933442E+01 4 TS-R65 H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.73772168E+01 3.72183761E-02-1.45050599E-05 2.59242061E-09-1.74312101E-13 2 -2.04458761E+04-6.37735809E+01 1.05512840E+00 6.05364497E-02 1.04257763E-05 3 -5.57949632E-08 2.62133904E-11-1.48002113E+04 2.60258201E+01 4 OOCCC[C]COO H 11C 5O 4 0g 300.00 5000.00 1000.00 1 1.83482800E+01 3.64432725E-02-1.39915223E-05 2.47461273E-09-1.65151279E-13 2 -2.48791981E+04-6.17765692E+01 5.35172809E+00 5.16917754E-02 1.67008506E-05 3 -5.61039760E-08 2.54056617E-11-2.02302086E+04 1.05117356E+01 4 TS-R66 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.91237062E+01 4.40045806E-02-1.71396241E-05 3.06174653E-09-2.05785744E-13 2 -2.52021588E+04-7.23033212E+01 1.18527163E+00 6.68782809E-02 1.85635670E-05 3 -6.97277473E-08 3.18598746E-11-1.88482708E+04 2.70954829E+01 4 OOCCC[C]CCOO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 2.02007705E+01 4.31688096E-02-1.66123879E-05 2.94268337E-09-1.96596130E-13 2 -2.92894516E+04-7.01513404E+01 5.87230085E+00 5.67065698E-02 2.69830535E-05 3 -7.16499246E-08 3.15152072E-11-2.39834086E+04 1.03940938E+01 4 TS-R67 H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.08949133E+01 5.07830286E-02-1.97753562E-05 3.53180618E-09-2.37334026E-13 2 -2.92853287E+04-8.08421200E+01 1.42782416E+00 7.26535630E-02 2.78954482E-05 3 -8.47403245E-08 3.78626201E-11-2.22311261E+04 2.77825210E+01 4 OOCCC[C]CCCOO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.19946229E+01 4.99252173E-02-1.92393163E-05 3.41114321E-09-2.28035612E-13 2 -3.34351276E+04-7.92951601E+01 5.62198476E+00 6.51166319E-02 3.11634614E-05 3 -8.22141015E-08 3.60866740E-11-2.73477598E+04 1.28350240E+01 4 TS-R68 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.92815287E+01 4.38174471E-02-1.70555437E-05 3.04526200E-09-2.04604766E-13 2 -2.71475501E+04-7.38828525E+01 2.05817989E+00 6.53572336E-02 1.80133596E-05 3 -6.72025435E-08 3.05723325E-11-2.10076241E+04 2.17028155E+01 4 OOCCC[C](C)COO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 2.07881977E+01 4.23948551E-02-1.62528731E-05 2.87137626E-09-1.91468467E-13 2 -3.09652961E+04-7.55437908E+01 4.93649298E+00 6.57701613E-02 6.36541956E-06 3 -5.29100232E-08 2.53742018E-11-2.55346749E+04 1.14424939E+01 4 [O]OCCCC(C)CCOO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.01651385E+01 5.20703857E-02-2.01810557E-05 3.59185522E-09-2.40755076E-13 2 -4.09808756E+04-7.92915936E+01 2.06154096E+00 7.32912391E-02 2.06186586E-05 3 -7.41212950E-08 3.34566325E-11-3.44331885E+04 2.15818010E+01 4 TS-R69 H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.10483551E+01 5.05743807E-02-1.96760718E-05 3.51176097E-09-2.35873368E-13 2 -3.15543083E+04-8.18423901E+01 2.16728175E+00 7.19072781E-02 2.57182334E-05 3 -8.07862590E-08 3.61181440E-11-2.47022875E+04 2.35224855E+01 4 OOCCC[C](C)CCOO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.17124348E+01 5.02088392E-02-1.93542395E-05 3.43217413E-09-2.29471257E-13 2 -3.48553647E+04-7.84711650E+01 6.16816287E+00 6.16207761E-02 3.74470540E-05 3 -8.69869298E-08 3.74308864E-11-2.89103327E+04 9.77838397E+00 4 TS-R70 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.94187579E+01 4.36792299E-02-1.70002762E-05 3.03531379E-09-2.03936354E-13 2 -2.48652028E+04-7.54313044E+01 5.37113352E-01 7.20235602E-02 7.48715702E-06 3 -5.98432401E-08 2.86394354E-11-1.83976917E+04 2.81226314E+01 4 OOCCCC(COO)[C] H 13C 6O 4 0g 300.00 5000.00 1000.00 1 2.07881977E+01 4.23948551E-02-1.62528731E-05 2.87137626E-09-1.91468467E-13 2 -2.86293357E+04-7.55437908E+01 4.93649298E+00 6.57701613E-02 6.36541952E-06 3 -5.29100231E-08 2.53742017E-11-2.31987145E+04 1.14424939E+01 4 TS-R71 H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.11886015E+01 5.04519489E-02-1.96319620E-05 3.50443090E-09-2.35410970E-13 2 -2.87791103E+04-8.43764966E+01 5.62892900E-01 7.88674921E-02 1.48100169E-05 3 -7.31789619E-08 3.41185107E-11-2.15767136E+04 2.93951304E+01 4 OOCCCC(CCOO)[C] H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.26018476E+01 4.91229385E-02-1.88660367E-05 3.33702545E-09-2.22701713E-13 2 -3.30960743E+04-8.41332698E+01 5.08514293E+00 7.24103213E-02 1.37072734E-05 3 -6.60764014E-08 3.07604104E-11-2.69547382E+04 1.26492010E+01 4 TS-R72 H 13C 6O 4 0g 300.00 5000.00 1000.00 1 1.91265284E+01 4.40534110E-02-1.71720546E-05 3.06917358E-09-2.06362063E-13 2 -2.48623512E+04-7.29373826E+01 1.26148713E+00 6.64850008E-02 1.92949272E-05 3 -7.02274346E-08 3.19706423E-11-1.85110715E+04 2.61556332E+01 4 OOCCCC[C]COO H 13C 6O 4 0g 300.00 5000.00 1000.00 1 2.01062065E+01 4.32346270E-02-1.66323268E-05 2.94557811E-09-1.96760215E-13 2 -2.89667650E+04-7.04109130E+01 5.47229882E+00 5.80207526E-02 2.50003649E-05 3 -7.02423580E-08 3.11301600E-11-2.35994100E+04 1.16054148E+01 4 TS-R73 H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.08459735E+01 5.08637368E-02-1.98157053E-05 3.54008725E-09-2.37940835E-13 2 -2.97729931E+04-8.15365356E+01 1.39149445E+00 7.26495604E-02 2.78900021E-05 3 -8.46004632E-08 3.77669592E-11-2.27147065E+04 2.70479868E+01 4 OOCCCC[C]CCOO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.19899020E+01 4.99302697E-02-1.92414909E-05 3.41156130E-09-2.28065285E-13 2 -3.34195545E+04-7.95060923E+01 5.46519784E+00 6.58327843E-02 2.98751898E-05 3 -8.11608268E-08 3.57607476E-11-2.73050128E+04 1.33369883E+01 4 [O]OCCCCC(C)COO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.01423452E+01 5.20801056E-02-2.01816823E-05 3.59157092E-09-2.40716829E-13 2 -4.07592138E+04-7.89031691E+01 2.14069438E+00 7.29937814E-02 2.09255435E-05 3 -7.42129722E-08 3.34458220E-11-3.42373260E+04 2.14526542E+01 4 TS-R74 H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.10512481E+01 5.05963038E-02-1.96911524E-05 3.51526415E-09-2.36147505E-13 2 -3.18532626E+04-8.36214274E+01 1.88200443E+00 7.32215541E-02 2.33580983E-05 3 -7.88092973E-08 3.54847481E-11-2.49443950E+04 2.31145791E+01 4 OOCCCC[C](C)COO H 15C 7O 4 0g 300.00 5000.00 1000.00 1 2.17124348E+01 5.02088392E-02-1.93542395E-05 3.43217413E-09-2.29471257E-13 2 -3.48553647E+04-7.84711650E+01 6.16816287E+00 6.16207761E-02 3.74470540E-05 3 -8.69869298E-08 3.74308864E-11-2.89103327E+04 9.77838397E+00 4 END