rdkit_desc_VPAS.csv

0,SMILES,Kh_mean,Kh_first,Varying_1,Varying_2,Varying_3,Varying_4,Varying_5,Varying_6,Varying_7,Varying_8,Varying_9,wt,logp,fraction_sp3,ali_homo_rings,ali_hetero_rings,amide_bonds,aro_homo_rings,aro_hetero_rings,hba,hbd,tpsa,asph,ecce,isf,npr1,npr2,pmi1,pmi2,pmi3,rog,si
methane,C,11.123407093038164,11.123407093038164,1,1,0,0,0,0,0,0,0,16.031300127999998,0.6361,1.0,0,0,0,0,0,0,0,0.0,2.4869994335736114e-13,0.0013046876099499186,0.31186511792114846,0.999999148894758,0.9999994468180363,3.2065126535596544,3.206513608855229,3.206515382641705,0.5475444736304734,0.9999990638080554
ethane,CC,10.798676505469219,10.798676505469219,1,1,0,0,0,0,0,0,0,30.046950191999997,1.0262,1.0,0,0,0,0,0,0,0,0.0,0.43471382864922703,0.9666214609621737,0.1575785698134561,0.2562088039224123,0.9999998817398831,6.346039838562427,24.769012582412213,24.769015511598884,0.9639672826699512,0.6195748862741903
propane,CCC,11.161176044082733,11.161176044082733,0,0,0,0,0,0,0,0,0,44.062600255999996,1.4163,1.0,0,0,0,0,0,0,0,0.0,0.41459496849238586,0.9657983074689527,0.05118758360640269,0.2592944837247917,0.8832717250340578,17.25558549170459,58.78015816143378,66.54821669873706,1.2714983956254857,0.4567767492934663
butane,CCCC,11.334422289286806,11.334422289286806,1,0,0,0,0,0,0,0,0,58.078250319999995,1.8064,1.0,0,0,0,0,0,0,0,0.0,0.34119852131490225,0.9512989777534393,0.022518523302796967,0.3082697762111322,0.8538928382930001,37.91957522307604,105.03544691296935,123.0077618673364,1.5125776895669254,0.4384714321911941
2-methylpropane,CC(C)C,11.424626477977936,11.424626477977936,1,1,0,0,0,0,0,0,0,58.078250319999995,1.6622999999999999,1.0,0,0,0,0,0,0,0,0.0,0.1498760318383586,0.8136443292494575,0.009005701721603978,0.5813629722300866,0.5813630428719805,64.55499647266085,64.55500431679168,111.04077754561888,1.4373060524645296,0.4368675227975448
pentane,CCCCC,11.716002975059162,11.716002975059162,0,0,0,0,0,0,0,0,0,72.093900384,2.1965000000000003,1.0,0,0,0,0,0,0,0,0.0,0.2960727792012132,0.9391708825622549,0.011598332768605935,0.3434502196057463,0.7950997278631426,68.5529328849141,158.70252854572212,199.60078337875996,1.719905734531738,0.3898586203637563
2-methylbutane,CCC(C)C,12.021474468836455,12.021474468836455,1,0,0,0,0,0,0,0,0,72.093900384,2.0524,1.0,0,0,0,0,0,0,0,0.0,0.1428923308213302,0.8658172523348763,0.009778344340591816,0.5003603557030525,0.8129803428854667,83.14089937604534,135.08647540145452,166.16204387181057,1.6321104175184193,0.5557122616261707
dimethylpropane,CC(C)(C)C,12.331726017470817,12.331726017470817,0,0,0,0,0,0,0,0,0,72.093900384,2.0524,1.0,0,0,0,0,0,0,0,0.0,3.639843878914764e-13,0.001444108855837147,0.008772049591937763,0.9999989572742627,0.9999994194234074,113.99837733960024,113.99843002390777,113.99849620876626,1.539479449552593,0.9999987927285257
hexane,CCCCCC,11.78698625125582,11.78698625125582,1,1,1,0,0,0,0,0,0,86.109550448,2.5866000000000007,1.0,0,0,0,0,0,0,0,0.0,0.44728319068390293,0.970610264041488,0.011509553666117278,0.24065684145129398,0.9180229834448874,79.76182309722705,304.26389028935705,331.4338483635832,2.0374142662751034,0.3771311657688069
2-methylpentane,CCCC(C)C,11.968328358833254,11.968328358833254,0,0,0,0,0,0,0,0,0,86.109550448,2.442500000000001,1.0,0,0,0,0,0,0,0,0.0,0.4737411036197857,0.9747380461128435,0.011289748759173596,0.22335116176128597,0.8592982315965164,76.11314032991967,292.82984861596583,340.7779020700512,2.029226808793841,0.27873695996543024
3-methylpentane,CCC(C)CC,11.990770196981945,11.990770196981945,0,0,0,0,0,0,0,0,0,86.109550448,2.442500000000001,1.0,0,0,0,0,0,0,0,0.0,0.2929087811590238,0.9365723606635267,0.006999073521489421,0.35047426901435835,0.7434484360911334,106.22097822068966,225.32273299357905,303.0778222875413,1.9188640165007669,0.3043494519851354
"2,2-dimethylbutane",CCC(C)(C)C,12.102154515941818,12.102154515941818,0,0,0,0,0,0,0,0,0,86.109550448,2.442500000000001,1.0,0,0,0,0,0,0,0,0.0,0.10591424409962416,0.8154509176139711,0.008429855817539276,0.5788262269131663,0.9953738830405144,118.07721325073267,203.0505336269365,203.99423481625726,1.7454881143405774,0.7573092424545746
"2,3-dimethylbutane",CC(C)C(C)C,11.816070501684969,11.816070501684969,0,0,0,0,0,0,0,0,0,86.109550448,2.2984,1.0,0,0,0,0,0,0,0,0.0,0.12924073713666728,0.8541982455064254,0.007273760169100644,0.5199474563585675,0.86336533949749,118.69587660658873,197.09281111037606,228.28436826649914,1.7767053341672492,0.6041140713328057
heptane,CCCCCCC,12.201378307320407,12.201378307320407,1,0,0,0,0,0,0,0,0,100.12520051199999,2.976700000000002,1.0,0,0,0,0,0,0,0,0.0,0.44785237832863917,0.9700373851407661,0.008585016518017175,0.24295569849103146,0.953969036389002,111.12023306966611,436.3151896546432,457.36829290204133,2.239138318704466,0.3996700644485861
2-methylhexane,CCCCC(C)C,12.437511780609512,12.437511780609512,1,0,0,0,0,0,0,0,0,100.12520051199999,2.832600000000001,1.0,0,0,0,0,0,0,0,0.0,0.6153042891962057,0.9885991578838138,0.010973489695913836,0.15057126230265327,0.9087757977118536,82.81556942184504,499.83498851873816,550.0091329206165,2.3773330527707355,0.21922481484453873
3-methylhexane,CCCC(C)CC,12.508715584536182,12.508715584536182,0,0,0,0,0,0,0,0,0,100.12520051199999,2.832600000000001,1.0,0,0,0,0,0,0,0,0.0,0.2422370808576018,0.9192776913908818,0.004617133696081684,0.39360961130420913,0.7522369809104257,162.92293670179166,311.3660197969499,413.9201178598085,2.1052220438927254,0.34795267514337486
"2,2-dimethylpentane",CCCC(C)(C)C,12.684108446473173,12.684108446473173,0,0,0,0,0,0,0,0,0,100.12520051199999,2.832600000000001,1.0,0,0,0,0,0,0,0,0.0,0.31300076363736407,0.9396741847599237,0.007891913345391329,0.34207079164373666,0.9869511319633648,125.05853634844057,360.8219907279388,365.592559795891,2.0612267440037866,0.5468257596114412
"2,3-dimethylpentane",CCC(C)C(C)C,12.07504438312377,12.07504438312377,0,0,0,0,0,0,0,0,0,100.12520051199999,2.6885000000000012,1.0,0,0,0,0,0,0,0,0.0,0.19416380650461373,0.8956649611202202,0.004677137520799758,0.444729442944263,0.7392509287270758,158.05627382978233,262.7288322676925,355.39871788877986,1.9679886971046903,0.3984786599319775
"2,4-dimethylpentane",CC(C)CC(C)C,12.647872774124226,12.647872774124226,0,0,0,0,0,0,0,0,0,100.12520051199999,2.6885000000000012,1.0,0,0,0,0,0,0,0,0.0,0.2700909039302177,0.9290220946164744,0.007044672508804992,0.3700242528732658,0.9273522391491399,131.63880052480243,329.9122570416855,355.7572226755878,2.0194507000405086,0.5177307649223913
"3,3-dimethylpentane",CCC(C)(C)CC,12.132850030996476,12.132850030996476,0,0,0,0,0,0,0,0,0,100.12520051199999,2.832600000000001,1.0,0,0,0,0,0,0,0,0.0,0.061985022868027186,0.7468468723111744,0.0038153537185257203,0.6649960521078425,0.7525249031889718,197.2359468363402,223.19675632349768,296.59716957891715,1.8915112590902237,0.6248857354886699
3-ethylpentane,CCC(CC)CC,12.454534004828673,12.454534004828673,0,0,0,0,0,0,0,0,0,100.12520051199999,2.832600000000001,1.0,0,0,0,0,0,0,0,0.0,0.19499129233267928,0.8413272512699168,0.002370628617489123,0.5405260921274812,0.5405264889194882,228.00977130361005,228.00993868212532,421.82935222641345,2.09290844669325,0.27146999632279745
"2,2,3-trimethylbutane",CC(C)C(C)(C)C,12.569747693523732,12.569747693523732,0,0,0,0,0,0,0,0,0,100.12520051199999,2.6885000000000012,1.0,0,0,0,0,0,0,0,0.0,0.0857099623089022,0.8057619147921935,0.004954970882051331,0.5922395939739407,0.8340152081818135,168.31889188348487,237.0333173997714,284.207428203274,1.8549244353552126,0.6342177967343606
octane,CCCCCCCC,12.635803785224613,12.635803785224613,1,1,1,0,0,0,0,0,0,114.14085057599999,3.3668000000000022,1.0,0,0,0,0,0,0,0,0.0,0.6762968814665498,0.9922784217732895,0.009977997074462302,0.12403037403438597,0.9645882923882282,96.67153489721868,751.8177018736169,779.418232427628,2.6693527560978954,0.24290117974769607
2-methylheptane,CCCCCC(C)C,12.786529302962919,12.786529302962919,0,0,0,0,0,0,0,0,0,114.14085057599999,3.2227000000000023,1.0,0,0,0,0,0,0,0,0.0,0.5645598320360088,0.9838510186780349,0.007918223223532236,0.17898930986568146,0.97911098978886,123.65286531440937,676.4084371243966,690.8393881578844,2.5545562486360383,0.3392295888182527
3-methylheptane,CCCCC(C)CC,12.822258784953993,12.822258784953993,0,0,0,0,0,0,0,0,0,114.14085057599999,3.2227000000000023,1.0,0,0,0,0,0,0,0,0.0,0.5252266994718467,0.9807603867445231,0.00607648425824387,0.195215429187176,0.8587947073950267,141.3308536478003,621.74485700091,723.9737875037008,2.5512547379208446,0.20165849463858299
4-methylheptane,CCCC(C)CCC,12.822258784953991,12.822258784953991,0,0,0,0,0,0,0,0,0,114.14085057599999,3.2227000000000023,1.0,0,0,0,0,0,0,0,0.0,0.4128348834308691,0.9655866218639222,0.005215241221288364,0.2600816711677683,0.8229159263406516,157.79057792792946,499.26001713372887,606.696262829475,2.3519124781030656,0.25721730813882787
"2,2-dimethylhexane",CCCCC(C)(C)C,12.805399466954341,12.805399466954341,0,0,0,0,0,0,0,0,0,114.14085057599999,3.2227000000000023,1.0,0,0,0,0,0,0,0,0.0,0.4042791624387017,0.9623499183159179,0.006478295358856559,0.27181360289239753,0.9634958661334531,148.72675800683365,527.1907476232589,547.1645143003012,2.313763164670728,0.4455433666813412
"2,3-dimethylhexane",CCCC(C)C(C)C,12.859999112936837,12.859999112936837,0,0,0,0,0,0,0,0,0,114.14085057599999,3.0786000000000016,1.0,0,0,0,0,0,0,0,0.0,0.3459121141946873,0.9523522223268195,0.005256526660911612,0.3050004010311593,0.860430569780065,163.68804446068293,461.77708909668416,536.6814073269377,2.2553895237549666,0.36324907017246105
"2,4-dimethylhexane",CCC(C)CC(C)C,12.785891140783116,12.785891140783116,0,0,0,0,0,0,0,0,0,114.14085057599999,3.0786000000000016,1.0,0,0,0,0,0,0,0,0.0,0.3779088345435249,0.9592517134578452,0.005080810580781026,0.28255291580195724,0.8311548523229414,163.5870574405818,481.2060642979549,578.9607832440164,2.314398596072764,0.29490493276645224
"2,5-dimethylhexane",CC(C)CCC(C)C,12.786529302962919,12.786529302962919,0,0,0,0,0,0,0,0,0,114.14085057599999,3.0786000000000016,1.0,0,0,0,0,0,0,0,0.0,0.45090504619644695,0.9708989897063107,0.0064785608713312515,0.2394893563131042,0.9339019798700553,144.15269045363647,562.1313827502239,601.9168979901293,2.3929209143032084,0.36790647805547
"3,3-dimethylhexane",CCCC(C)(C)CC,12.859999112936837,12.859999112936837,0,0,0,0,0,0,0,0,0,114.14085057599999,3.2227000000000023,1.0,0,0,0,0,0,0,0,0.0,0.19428861564504424,0.8990289429742659,0.004274438353521222,0.43788920938357706,0.8522832304783904,199.3906941660046,388.0829700972865,455.3450733501512,2.13646373275585,0.5090454655380094
"3,4-dimethylhexane",CCC(C)C(C)CC,12.940041820610373,12.940041820610373,0,0,0,0,0,0,0,0,0,114.14085057599999,3.0786000000000016,1.0,0,0,0,0,0,0,0,0.0,0.09480304501916234,0.8147564233082605,0.003953066739431871,0.5798033896744058,0.910622139585597,230.3584026300731,361.7941274753769,397.30433925098833,2.0810836914501802,0.6857636254151761
3-ethylhexane,CCCC(CC)CC,12.859999112936837,12.859999112936837,0,0,0,0,0,0,0,0,0,114.14085057599999,3.2227000000000023,1.0,0,0,0,0,0,0,0,0.0,0.2797128529773315,0.9286467060731517,0.002984334356276666,0.37096535592894075,0.6891367721503151,230.91808419553237,428.9730580774944,622.4788393441388,2.3691785037778397,0.22060673472137998
"2,2,3-trimethylpentane",CCC(C)C(C)(C)C,12.859999112936837,12.859999112936837,0,0,0,0,0,0,0,0,0,114.14085057599999,3.0786000000000016,1.0,0,0,0,0,0,0,0,0.0,0.2147425273173242,0.9086953896370988,0.00479865705684074,0.417459805073831,0.8747377727829067,182.2880365113655,381.96307554620813,436.6600910933843,2.0930947434886695,0.5065684467701668
"2,2,4-trimethylpentane",CC(C)CC(C)(C)C,12.619798100980564,12.619798100980564,0,0,0,0,0,0,0,0,0,114.14085057599999,3.0786000000000016,1.0,0,0,0,0,0,0,0,0.0,0.2684646792692058,0.9292298496857679,0.005350413042400982,0.36950221440874365,0.9090370870328786,169.90035719278802,417.9832211168554,459.8087658680284,2.1414502880443695,0.49492037680378376
"2,3,3-trimethylpentane",CCC(C)(C)C(C)C,12.940041820610373,12.940041820610373,0,0,0,0,0,0,0,0,0,114.14085057599999,3.0786000000000016,1.0,0,0,0,0,0,0,0,0.0,0.02187612146331129,0.6327892416633955,0.0033605202388087363,0.774324076621065,0.8742316151996379,260.14770127066464,293.7133842780202,335.96747037219467,1.9735324933960476,0.8121113898136618
"2,3,4-trimethylpentane",CC(C)C(C)C(C)C,12.139891752675059,12.139891752675059,0,0,0,0,0,0,0,0,0,114.14085057599999,2.9345000000000017,1.0,0,0,0,0,0,0,0,0.0,0.13450098705103194,0.8531237455830984,0.004540034249800274,0.5217086109335983,0.9405388468834271,207.16558403161903,373.47913267206997,397.09059749061055,2.068720235605644,0.6510164669861123
3-ethyl-2-methylpentane,CCC(CC)C(C)C,12.859999112936837,12.859999112936837,0,0,0,0,0,0,0,0,0,114.14085057599999,3.0786000000000016,1.0,0,0,0,0,0,0,0,0.0,0.08925141516390422,0.7988750831353606,0.0029190512557167726,0.6014969671955718,0.7420593722121344,254.21251879659846,313.6188416480149,422.63308488792984,2.082143018266921,0.5615707862106466
3-ethyl-3-methylpentane,CCC(C)(CC)CC,12.98260143502917,12.98260143502917,0,0,0,0,0,0,0,0,0,114.14085057599999,3.2227000000000023,1.0,0,0,0,0,0,0,0,0.0,0.09509311177972354,0.7629461412182342,0.0023110678273991162,0.6464620527147794,0.6464643199261061,279.7253772744694,279.72635830118406,432.7019290610781,2.0839177906203488,0.5025049236309078
"2,2,3,3-tetramethylbutane",CC(C)(C)C(C)(C)C,12.859999112936837,12.859999112936837,0,0,0,0,0,0,0,0,0,114.14085057599999,3.0786000000000016,1.0,0,0,0,0,0,0,0,0.0,0.0497656677617998,0.7151651474919848,0.004578142093330585,0.6989555149026065,0.9999999518507199,218.4292080640125,312.5080107240296,312.50802577106606,1.9214078418572758,0.8453903589491196
nonane,CCCCCCCCC,12.827957984787837,12.827957984787837,1,1,0,0,0,0,0,0,0,128.15650064,3.7569000000000026,1.0,0,0,0,0,0,0,0,0.0,0.47614998208073545,0.9750416661126317,0.004091625925342397,0.22202195689684243,0.8678695188708629,212.10871538757237,829.1192967786478,955.3501750555419,2.7898717447331065,0.2348271253301807
2-methyloctane,CCCCCCC(C)C,13.073573213234896,13.073573213234896,0,0,0,0,0,0,0,0,0,128.15650064,3.6128000000000027,1.0,0,0,0,0,0,0,0,0.0,0.5797239797730189,0.9857611909802217,0.005766275840866792,0.16815134360823542,0.9218966609325597,159.87730840049082,876.5339224210572,950.7941177858102,2.783315583083036,0.24464702062531868
3-methyloctane,CCCCCC(C)CC,13.17365667179188,13.17365667179188,0,0,0,0,0,0,0,0,0,128.15650064,3.6128000000000027,1.0,0,0,0,0,0,0,0,0.0,0.5793426840799071,0.9854357620506015,0.006559354046656596,0.17004810752181418,0.9593395217706079,146.25518228576152,825.109897871086,860.081211236059,2.672010565007416,0.29631204435872605
4-methyloctane,CCCCC(C)CCC,13.822210781866607,13.822210781866607,0,0,0,0,0,0,0,0,0,128.15650064,3.6128000000000027,1.0,0,0,0,0,0,0,0,0.0,0.314008265307155,0.9440659987489033,0.0028630764400433668,0.32975656173340334,0.7880615022484253,275.2498994530822,657.7999482906158,834.7063603714189,2.6251387515563827,0.2867095543749869
"2,3-dimethylheptane",CCCCC(C)C(C)C,13.17365667179188,13.17365667179188,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.5044861173357975,0.9779308423696689,0.005747345015575058,0.20892885760983318,0.943680754097539,164.19420646232388,741.6252323657959,785.8857236894983,2.568049642370127,0.3279115984036214
"2,2-dimethylheptane",CCCCCC(C)(C)C,13.073573213234896,13.073573213234896,0,0,0,0,0,0,0,0,0,128.15650064,3.6128000000000027,1.0,0,0,0,0,0,0,0,0.0,0.41877392267594943,0.9653301731346597,0.005035564627359255,0.2610319076967562,0.9510489861478535,188.86640456972975,688.1197175025048,723.537617436172,2.497883259776417,0.4165261139012539
"2,4-dimethylheptane",CCCC(C)CC(C)C,13.073573213234896,13.073573213234896,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.47618261470097833,0.9747037946434746,0.005093888732859835,0.22350058771200468,0.9174510714265526,180.10818836858903,739.3289301072471,805.8510727527498,2.5934143065793394,0.3165337062257139
"2,5-dimethylheptane",CCC(C)CCC(C)C,13.122363377404328,13.122363377404328,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.4830262282602569,0.9754035777740447,0.00558724628062183,0.22042654210778026,0.9328842917203158,166.96673904564145,706.6329063914769,757.4711169038845,2.521607449563596,0.3245158080529684
"2,6-dimethylheptane",CC(C)CCCC(C)C,13.073573213234896,13.073573213234896,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.3797188959287553,0.9563542227468265,0.004891839883211872,0.29220985718198045,0.9917601943592277,202.73766477165648,688.09159197068,693.8084386571426,2.485455940113006,0.4860312227181657
"3,3-dimethylheptane",CCCCC(C)(C)CC,13.17365667179188,13.17365667179188,0,0,0,0,0,0,0,0,0,128.15650064,3.6128000000000027,1.0,0,0,0,0,0,0,0,0.0,0.4091545748638343,0.9633466683853459,0.0052342197575554,0.26825956928105016,0.9605248930228637,183.50870569321853,657.0676318356194,684.0714244976668,2.437955856675588,0.4250038169350862
"3,4-dimethylheptane",CCCC(C)C(C)CC,13.227723893062155,13.227723893062155,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.18956128825451454,0.8895678426788064,0.0038370709924802405,0.4568030793151185,0.9677385251671857,252.20761540866104,534.3024966851019,552.1145255561632,2.2843912311513828,0.6171206763926661
"3,5-dimethylheptane",CCC(C)CC(C)CC,13.122363377404328,13.122363377404328,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.35756219672086065,0.9535955254359749,0.004355079968704564,0.301090640619211,0.9331585145676947,214.26897353741737,664.0754978398472,711.6427568016074,2.4896476949676134,0.4205551147824619
"4,4-dimethylheptane",CCCC(C)(C)CCC,13.17365667179188,13.17365667179188,0,0,0,0,0,0,0,0,0,128.15650064,3.6128000000000027,1.0,0,0,0,0,0,0,0,0.0,0.5026586607467327,0.9775948106665477,0.0057911074606686805,0.2104955727749079,0.951542741729243,164.3110144634359,742.7659933068609,780.5913079185794,2.5649837963952957,0.3406673780354248
3-ethylheptane,CCCCC(CC)CC,13.17365667179188,13.17365667179188,0,0,0,0,0,0,0,0,0,128.15650064,3.6128000000000027,1.0,0,0,0,0,0,0,0,0.0,0.29608307526342703,0.9393596676067675,0.003078865427632816,0.34293354294047035,0.8076794450801231,262.3302200320938,617.8419431547063,764.9593497992454,2.5324529658834187,0.32021463836582703
4-ethylheptane,CCCC(CC)CCC,13.17365667179188,13.17365667179188,0,0,0,0,0,0,0,0,0,128.15650064,3.6128000000000027,1.0,0,0,0,0,0,0,0,0.0,0.1523204766170872,0.864734101770026,0.002242683206628836,0.502229960512101,0.7147081144046226,318.6843831942541,453.5100103759693,634.538773571585,2.3417845746277757,0.41763113195861945
"2,2,3-trimethylhexane",CCCC(C)C(C)(C)C,13.17365667179188,13.17365667179188,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.2677596228283524,0.9304793401861354,0.003739550091990287,0.366344370076536,0.8454019267888072,226.07049136728156,521.6960996345152,617.0983092221435,2.306672351471779,0.41115636676413525
"2,2,4-trimethylhexane",CCC(C)CC(C)(C)C,13.073573213234896,13.073573213234896,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.3228681392711058,0.9463676902753047,0.004268629678594248,0.3230916198278518,0.8846005865903496,207.23291857017392,567.3881650835787,641.4060466210508,2.349507656046187,0.4076381010462497
"2,2,5-trimethylhexane",CC(C)CCC(C)(C)C,12.62760544910515,12.62760544910515,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.3559414471795132,0.9529155936337902,0.004946933375581483,0.303235669751369,0.9428267558676158,190.58812486165573,592.5806275282221,628.5148611241019,2.3459014526469515,0.44348415097254323
"2,3,3-trimethylhexane",CCCC(C)(C)C(C)C,13.284882306902103,13.284882306902103,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.2166675591339386,0.9094126067231968,0.003668136659423423,0.4158950717824396,0.8803652914318305,240.0034058628042,508.038403632656,577.0768209255272,2.2728378720987683,0.5025403926730792
"2,3,4-trimethylhexane",CCC(C)C(C)C(C)C,13.227723893062155,13.227723893062155,0,0,0,0,0,0,0,0,0,128.15650064,3.324600000000002,1.0,0,0,0,0,0,0,0,0.0,0.20653953074619327,0.9044886945434172,0.0035651818359479794,0.4264975984025525,0.8821500318106449,247.43479362423093,511.7839159803563,580.1551862214427,2.2850304541722326,0.5105901534571575
"2,3,5-trimethylhexane",CC(C)CC(C)C(C)C,13.122363377404328,13.122363377404328,0,0,0,0,0,0,0,0,0,128.15650064,3.324600000000002,1.0,0,0,0,0,0,0,0,0.0,0.31258452307660517,0.9438771795642407,0.003587193911469159,0.3302966392469867,0.7987878084720618,222.67762161341113,538.5224922962046,674.1746513711844,2.3655042399334696,0.3123561542734715
"2,4,4-trimethylhexane",CCC(C)(C)CC(C)C,13.17365667179188,13.17365667179188,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.18046111909840845,0.8878866127437639,0.003785082586745142,0.4600623467644415,0.9248678974317078,244.3455000613389,491.2101815720609,531.1138844110781,2.222146796839438,0.5974727330222429
"3,3,4-trimethylhexane",CCC(C)C(C)(C)CC,13.284882306902103,13.284882306902103,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.1153171404182486,0.8382832877457149,0.003411895241428564,0.5452349305448385,0.9085251768222397,266.2816741236871,443.7052571558412,488.3797042452856,2.161403905830391,0.6491674856321337
3-ethyl-2-methylhexane,CCCC(CC)C(C)C,13.17365667179188,13.17365667179188,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.1088550095228912,0.809655494302795,0.0019868935909776284,0.5869054272583416,0.6829044709906927,343.7046020439763,399.92373308313483,585.6217817741968,2.2763782687343745,0.47522506410400545
4-ethyl-2-methylhexane,CCC(CC)CC(C)C,13.122363377404328,13.122363377404328,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.20297561269427647,0.903010048473118,0.002844337852849181,0.42961942735004094,0.7856171568732937,276.2038820691919,505.0761086084864,642.9036130252771,2.356264652185367,0.41181172469243266
3-ethyl-3-methylhexane,CCCC(C)(CC)CC,13.284882306902103,13.284882306902103,0,0,0,0,0,0,0,0,0,128.15650064,3.6128000000000027,1.0,0,0,0,0,0,0,0,0.0,0.13229891800141466,0.8502438560143782,0.003383616315633134,0.52638900568857,0.9485800122495118,280.3450284439286,505.19613373681426,532.5814662052239,2.2668301755981997,0.6560191093010003
3-ethyl-4-methylhexane,CCC(C)C(CC)CC,13.227723893062155,13.227723893062155,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.04468330426442516,0.7165129364420388,0.0023838399537603485,0.697573803916981,0.8089548801001937,339.34949316715716,393.53316740915034,486.4710963365584,2.180248205760864,0.692401663535965
"2,2,3,3-tetramethylpentane",CCC(C)(C)C(C)(C)C,13.345506928718539,13.345506928718539,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.0543144347340102,0.7492907300575874,0.0030319554129883556,0.6622411961285463,0.8612321245767953,284.0517116074434,369.40386751456055,428.9248589003616,2.0541447538826794,0.7178887226862504
"2,2,3,4-tetramethylpentane",CC(C)C(C)C(C)(C)C,13.284882306902103,13.284882306902103,0,0,0,0,0,0,0,0,0,128.15650064,3.324600000000002,1.0,0,0,0,0,0,0,0,0.0,0.12185213692634801,0.8478668332813638,0.0032589209882308797,0.5302092351340478,0.8402129620389434,257.8193718329627,408.5616841887458,486.2596777813209,2.1197666689149544,0.5762631099128974
"2,2,4,4-tetramethylpentane",CC(C)(C)CC(C)(C)C,13.17365667179188,13.17365667179188,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.22179644739823423,0.9048097343576994,0.004524619521174374,0.42581609247602376,0.988472704301061,218.46537585650978,507.1369182253045,513.0510089136916,2.197434607450246,0.6289126244012063
"2,3,3,4-tetramethylpentane",CC(C)C(C)(C)C(C)C,13.345506928718539,13.345506928718539,0,0,0,0,0,0,0,0,0,128.15650064,3.324600000000002,1.0,0,0,0,0,0,0,0,0.0,0.14277553244257227,0.8641607151823383,0.003637075205606551,0.5032159162184258,0.891746040139366,245.18218341065358,434.48594156602775,487.230581363865,2.1328369529040465,0.6056961759637176
"3-ethyl-2,2-dimethylpentane",CCC(CC)C(C)(C)C,13.227723893062155,13.227723893062155,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.13190071280821744,0.8431122423612719,0.002327772391444429,0.5377376189002847,0.6995995532003554,300.544656243749,391.01022475400015,558.9057668280419,2.2078831847144613,0.4450049946484539
"3-ethyl-2,3-dimethylpentane",CCC(C)(CC)C(C)C,13.41004544985611,13.41004544985611,0,0,0,0,0,0,0,0,0,128.15650064,3.468700000000003,1.0,0,0,0,0,0,0,0,0.0,0.11651825193293999,0.8415453529683977,0.0032648432706231614,0.5401864667846603,0.8796150234033375,269.420290804785,438.7117226616064,498.75424019496324,2.169073396396683,0.6150271255699818
"3-ethyl-2,4-dimethylpentane",CCC(C(C)C)C(C)C,13.227723893062155,13.227723893062155,0,0,0,0,0,0,0,0,0,128.15650064,3.324600000000002,1.0,0,0,0,0,0,0,0,0.0,0.08943372916028829,0.8094508900330931,0.0026708086894684613,0.58718758214444,0.8049189040092581,301.3764734191618,413.1279816797196,513.2541671241055,2.1877494018952577,0.6064067883045601
"3,3-diethylpentane",CCC(CC)(CC)CC,12.18302169263407,12.18302169263407,1,0,0,0,0,0,0,0,0,128.15650064,3.6128000000000027,1.0,0,0,0,0,0,0,0,0.0,0.03238188313401376,0.6659692941636265,0.002281127198199784,0.7459791546894599,0.8069175069335583,353.7363052662561,382.6326992691349,474.1906031054063,2.172371851729142,0.6952301664273894
decane,CCCCCCCCCC,13.144004514633126,13.144004514633126,0,0,0,0,0,0,0,0,0,142.172150704,4.147000000000004,1.0,0,0,0,0,0,0,0,0.0,0.853947791280606,0.9986751498467306,0.010961213101004329,0.05145818767319965,0.9763991213138487,89.07765156252508,1690.2138347100977,1731.0685741254413,3.5122041301217237,0.1166839539711784
2-methylnonane,CCCCCCCC(C)C,13.284882306902103,13.284882306902103,0,0,0,0,0,0,0,0,0,142.172150704,4.002900000000003,1.0,0,0,0,0,0,0,0,0.0,0.7263332875911094,0.9947120888296987,0.006806455293341784,0.10270277667160435,0.980480537045197,144.0515649907116,1375.228210780639,1402.606333140548,3.204317626530728,0.2130592940002047
3-methylnonane,CCCCCCC(C)CC,13.284882306902103,13.284882306902103,0,0,0,0,0,0,0,0,0,142.172150704,4.002900000000003,1.0,0,0,0,0,0,0,0,0.0,0.6685967975780926,0.9919140742677329,0.0057049637465181316,0.12691126533758296,0.9484339242833892,166.24714308872515,1242.3990092694214,1309.9478808796766,3.090836958203223,0.19715402896726608
4-methylnonane,CCCCCC(C)CCC,13.345506928718539,13.345506928718539,0,0,0,0,0,0,0,0,0,142.172150704,4.002900000000003,1.0,0,0,0,0,0,0,0,0.0,0.4744253418475454,0.9748131530753715,0.0030965630004967624,0.2230231301709586,0.8468489828107114,273.4803014422302,1038.441685028763,1226.2418755964623,2.9865084311295185,0.20133909521217028
5-methylnonane,CCCCC(C)CCCC,13.345506928718539,13.345506928718539,0,0,0,0,0,0,0,0,0,142.172150704,4.002900000000003,1.0,0,0,0,0,0,0,0,0.0,0.42637576746165373,0.9673449382812639,0.002514308224885725,0.25346354842781194,0.7858779518758772,312.5622961009863,969.1169346326077,1233.1646820213523,2.9727571647739484,0.1579163068668621
"2,2-dimethyloctane",CCCCCCC(C)(C)C,13.284882306902103,13.284882306902103,0,0,0,0,0,0,0,0,0,142.172150704,4.002900000000003,1.0,0,0,0,0,0,0,0,0.0,0.5921859123588378,0.9861975610313465,0.00529228363994341,0.16557285591492285,0.9892750880307586,186.92782838852847,1116.8681174375586,1128.9762887497607,2.9238469946708814,0.3233645007502607
"2,3-dimethyloctane",CCCCCC(C)C(C)C,13.41004544985611,13.41004544985611,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.5632622646459755,0.9842479368392366,0.004638797072082587,0.1767936617294469,0.9308483570052875,200.6658930194123,1056.5396688822973,1135.0287734098627,2.899384258259071,0.26005256052339715
"2,4-dimethyloctane",CCCCC(C)CC(C)C,13.284882306902103,13.284882306902103,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.6644956435837108,0.9914648891858069,0.006315000298133557,0.1303739755924305,0.9845779771327233,155.9109945606372,1177.4323130035452,1195.8751265516319,2.9812410059489785,0.26692808546870916
"2,5-dimethyloctane",CCCC(C)CCC(C)C,13.345506928718539,13.345506928718539,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.4859590316046717,0.9762234278437962,0.0035471001496777967,0.21676673852071615,0.8864643035757039,249.91239778110761,1022.0129765563257,1152.9093415649827,2.919073212057384,0.2509250566765656
"2,6-dimethyloctane",CCC(C)CCCC(C)C,13.345506928718539,13.345506928718539,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.5302217925831908,0.9809236077524497,0.00456136829754411,0.19439361037317582,0.9366548857702275,205.345156249394,989.423178575761,1056.3369642407206,2.812560169055834,0.2975566897367226
"2,7-dimethyloctane",CC(C)CCCCC(C)C,13.284882306902103,13.284882306902103,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.7366129646234252,0.9952620556782317,0.006594330631315401,0.09722880502783308,0.9351514296531928,141.81142589549745,1363.9492702740647,1458.5330536038366,3.2274872558704444,0.1348454213264784
"3,3-dimethyloctane",CCCCCC(C)(C)CC,13.41004544985611,13.41004544985611,0,0,0,0,0,0,0,0,0,142.172150704,4.002900000000003,1.0,0,0,0,0,0,0,0,0.0,0.46035089635233106,0.9723036324852767,0.0043609708995018,0.23372130038987868,0.9327660311751211,213.88953347101696,853.6187797725366,915.1477983145753,2.6395361449301844,0.3464697536952752
"3,4-dimethyloctane",CCCCC(C)C(C)CC,13.41004544985611,13.41004544985611,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.430839227595233,0.968367638278338,0.0038064369539184107,0.2495277883026938,0.8940128942596104,234.8686987549599,841.4920300988515,941.252677116861,2.66270402256033,0.31349496116930436
"3,5-dimethyloctane",CCCC(C)CC(C)CC,13.345506928718539,13.345506928718539,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.2464899638723717,0.9214376374378264,0.0027949018797689498,0.3885262929493922,0.8998916599918928,321.97611891344303,745.7503633209866,828.711273230052,2.5815064435027137,0.46990184945460756
"3,6-dimethyloctane",CCC(C)CCC(C)CC,13.345506928718539,13.345506928718539,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.6016421978308522,0.9876165551313445,0.0046175110300873306,0.15688702951645186,0.8867428727395884,192.03914554001997,1085.4265270970404,1224.0600522038815,2.964875105893788,0.16305523677912243
"4,4-dimethyloctane",CCCCC(C)(C)CCC,13.41004544985611,13.41004544985611,0,0,0,0,0,0,0,0,0,142.172150704,4.002900000000003,1.0,0,0,0,0,0,0,0,0.0,0.4535985888790169,0.9718147217341896,0.003643436491819402,0.23574593659424897,0.8947268905523711,245.57224822260494,932.0207051387474,1041.6817857830924,2.792604617902824,0.2923287331414238
"4,5-dimethyloctane",CCCC(C)C(C)CCC,13.41004544985611,13.41004544985611,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.21993458244969083,0.9076590514817551,0.0019666374478850444,0.419708287103365,0.7243738833489174,368.3311756968329,635.7022062618407,877.5885228259049,2.5714027086558353,0.3054781771630187
3-ethyloctane,CCCCCC(CC)CC,13.345506928718539,13.345506928718539,0,0,0,0,0,0,0,0,0,142.172150704,4.002900000000003,1.0,0,0,0,0,0,0,0,0.0,0.5165946212974531,0.9794780751647237,0.004353372877144283,0.20155073870270962,0.9323493638441926,214.1671274563077,990.7112537789084,1062.5965890018763,2.822767885237549,0.29009775810734906
4-ethyloctane,CCCCC(CC)CCC,13.345506928718539,13.345506928718539,0,0,0,0,0,0,0,0,0,142.172150704,4.002900000000003,1.0,0,0,0,0,0,0,0,0.0,0.35056864245943226,0.9535025679279461,0.0027711512371757455,0.3013848917162449,0.8361283493691776,301.725989600383,837.0746529785378,1001.1317683583796,2.7422304260333368,0.2967344023595642
"2,2,4-trimethylheptane",CCCC(C)CC(C)(C)C,13.345506928718539,13.345506928718539,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.2864429673940325,0.9363803566079735,0.0030568910556091544,0.3509869338860414,0.8620343873442391,281.9970917061221,692.5932754541544,803.4404260691967,2.4996174968683693,0.41299855156375415
"2,3,4-trimethylheptane",CCCC(C)C(C)C(C)C,13.479038321343062,13.479038321343062,0,0,0,0,0,0,0,0,0,142.172150704,3.714700000000003,1.0,0,0,0,0,0,0,0,0.0,0.3730961639587345,0.957859880367886,0.0037166551419595493,0.28723587794984606,0.8946627016705443,240.71716839428024,749.7694012017329,838.0470090032123,2.534868221740499,0.3660649323832873
"2,3,5-trimethylheptane",CCC(C)CC(C)C(C)C,13.479038321343062,13.479038321343062,0,0,0,0,0,0,0,0,0,142.172150704,3.714700000000003,1.0,0,0,0,0,0,0,0,0.0,0.3120622130949365,0.9414201827570575,0.0035222632161714274,0.33723588109462566,0.9476250557428656,269.0386826833742,755.9924995148524,797.7759715547116,2.5308958815249256,0.4755429334212975
"2,3,6-trimethylheptane",CC(C)CCC(C)C(C)C,13.345506928718539,13.345506928718539,0,0,0,0,0,0,0,0,0,142.172150704,3.714700000000003,1.0,0,0,0,0,0,0,0,0.0,0.45002035546656866,0.9713743913315048,0.00371953971107153,0.23755376626218433,0.8848879331799321,237.9025368504568,886.1871038471307,1001.4681753682977,2.7330046974541533,0.28544662536334725
"2,4,4-trimethylheptane",CCCC(C)(C)CC(C)C,13.41004544985611,13.41004544985611,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.3224890373711815,0.9466980358939157,0.003104753946140151,0.32212238176600233,0.8516701995695745,274.3116570085613,725.2618162945648,851.5758995220273,2.5504960134229084,0.35949770157149413
"2,4,5-trimethylheptane",CCC(C)C(C)CC(C)C,13.41004544985611,13.41004544985611,0,0,0,0,0,0,0,0,0,142.172150704,3.714700000000003,1.0,0,0,0,0,0,0,0,0.0,0.4140915759959769,0.9654260354152663,0.0038568910572737277,0.26067713774391693,0.9064772337241516,235.02795911609226,817.2849221502545,901.605569058297,2.6203369069317315,0.34839137069967907
"2,4,6-trimethylheptane",CC(C)CC(C)CC(C)C,13.227723893062155,13.227723893062155,0,0,0,0,0,0,0,0,0,142.172150704,3.714700000000003,1.0,0,0,0,0,0,0,0,0.0,0.5218411901475947,0.9795710020075666,0.004980005242540659,0.20109861269012258,0.9686586887081623,194.50957208510482,936.9203721334163,967.2347784160453,2.715660329218974,0.345544763012703
"2,5,5-trimethylheptane",CCC(C)(C)CCC(C)C,13.41004544985611,13.41004544985611,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.3411174119940931,0.9506649418237132,0.003355457984645761,0.31021954868659746,0.8979869832312698,267.61979656439394,774.6742421207348,862.6786986746591,2.587309000463425,0.40456174095083175
"3,3,4-trimethylheptane",CCCC(C)C(C)(C)CC,13.553146293496782,13.553146293496782,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.23896446063229104,0.9151744827169679,0.0032728760105795777,0.403057894332477,0.9580007613884797,292.7091519176835,695.7203775078673,726.2211112437155,2.454662228951691,0.5652535233402828
"3,3,5-trimethylheptane",CCC(C)CC(C)(C)CC,13.479038321343062,13.479038321343062,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.22666279284699298,0.9134107168583804,0.002991296327223759,0.4070391410273216,0.8943960061708619,298.9994665626981,656.9980667361548,734.5717805124506,2.437364086799232,0.5108848595972525
"3,4,5-trimethylheptane",CCC(C)C(C)C(C)CC,13.479038321343062,13.479038321343062,0,0,0,0,0,0,0,0,0,142.172150704,3.714700000000003,1.0,0,0,0,0,0,0,0,0.0,0.32591814330598173,0.9476048624182426,0.0030958769466756745,0.31944486961180557,0.8462059291453907,273.3331924106477,724.056605858791,855.6505939281683,2.551798395159712,0.3419897892481865
3-ethyl-2-methylheptane,CCCCC(CC)C(C)C,13.41004544985611,13.41004544985611,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.20188408810806624,0.9019945904516132,0.0020854952428656,0.4317473321238089,0.7740399903353392,371.1540426588363,665.4078675584828,859.6556713693909,2.581356584436545,0.39798375051324775
5-ethyl-2-methylheptane,CCC(CC)CCC(C)C,13.345506928718539,13.345506928718539,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.3149332015907145,0.9444460956259154,0.0024607670655305207,0.3286663543123392,0.7950894186253176,323.1063312585025,781.6389530105218,983.0830780793799,2.7086401608260413,0.2904941794466954
3-ethyl-3-methylheptane,CCCCC(C)(CC)CC,13.479038321343062,13.479038321343062,0,0,0,0,0,0,0,0,0,142.172150704,4.002900000000003,1.0,0,0,0,0,0,0,0,0.0,0.41856330684333926,0.9660337386019833,0.003891178740875691,0.25841597451139725,0.9163441704182488,235.49269551468353,835.0581233183113,911.2931039187646,2.6389954507336975,0.34956572468088504
3-ethyl-5-methylheptane,CCC(C)CC(CC)CC,13.345506928718539,13.345506928718539,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.3128889891259123,0.9426824207505442,0.0024728088437552674,0.33369125491671753,0.7516899665574523,303.98223803499417,684.7659175234103,910.9685481894389,2.583737197033588,0.24145304881126306
4-propylheptane,CCCC(CCC)CCC,13.284882306902103,13.284882306902103,0,0,0,0,0,0,0,0,0,142.172150704,4.002900000000003,1.0,0,0,0,0,0,0,0,0.0,0.18745077695238044,0.8888270221128556,0.0017627574156847713,0.4582428665696755,0.7107339605553519,403.1944238222115,625.3539130072234,879.8705953470769,2.589648231306618,0.34264950407541406
4-(1-methylethyl)-heptane,CCCC(CCC)C(C)C,13.41004544985611,13.41004544985611,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.19559160935897874,0.8886143042813032,0.0015955821414411202,0.45865522805987474,0.6754264976630981,423.3103894313188,623.3768553504274,922.9381102270094,2.6308478369481305,0.30287308375902816
"2,2,3,3-tetramethylhexane",CCCC(C)(C)C(C)(C)C,13.633189001170319,13.633189001170319,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.18315764270470736,0.8906443005991965,0.003076842178447848,0.45470070355143266,0.9077577006165604,295.02900960441536,588.9915130588572,648.8422104916398,2.3208953041841633,0.5753011703119941
"2,2,4,5-tetramethylhexane",CC(C)C(C)CC(C)(C)C,13.41004544985611,13.41004544985611,0,0,0,0,0,0,0,0,0,142.172150704,3.714700000000003,1.0,0,0,0,0,0,0,0,0.0,0.2586775440442087,0.9271696012395465,0.0031892682038808266,0.3746418697066579,0.8564531350760305,268.5422110419766,613.9031356191808,716.7971141406148,2.370615244980056,0.4258444818306124
"2,2,5,5-tetramethylhexane",CC(C)(C)CCC(C)(C)C,13.227723893062155,13.227723893062155,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.400977783199767,0.9604756550961349,0.004355642289972339,0.27836399905097386,0.9984995689045632,229.2427849741775,822.3003791854632,823.5360382654895,2.5669282249989207,0.4850498763902556
"3,3,4,4-tetramethylhexane",CCC(C)(C)C(C)(C)CC,13.815510557964274,13.815510557964274,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.06114490124461871,0.7378034076961928,0.0019506085151078712,0.6750156528495361,0.7383915927195789,378.5442270966119,414.0850268889603,560.7932579024075,2.1808239847892232,0.6217655839766025
"4-ethyl-2,2-dimethylhexane",CCC(CC)CC(C)(C)C,13.345506928718539,13.345506928718539,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.23070421752315934,0.9152491563093129,0.0023609433585982517,0.40288829950135185,0.7681989158176832,325.3779524273641,620.4076678201972,807.6133082794387,2.482242946806837,0.35862716770230757
"3,4-diethylhexane",CCC(CC)C(CC)CC,13.479038321343062,13.479038321343062,0,0,0,0,0,0,0,0,0,142.172150704,3.858800000000003,1.0,0,0,0,0,0,0,0,0.0,0.15502158007000158,0.8706959888446331,0.0027299972943885913,0.4918216089293622,0.9285262009319536,340.1198246022093,642.1234099229869,691.5512015476712,2.4252414202402477,0.5914580004984453
undecane,CCCCCCCCCCC,13.31908212170609,13.31908212170609,1,1,0,0,0,0,0,0,0,156.187800768,4.537100000000004,1.0,0,0,0,0,0,0,0,0.0,0.7633019312719688,0.9962568823289324,0.005937654555009791,0.08644202920012795,0.9489103829885113,159.8123255903941,1754.3268764685718,1848.7803568377772,3.4693644195893967,0.1328373294753634
dodecane,CCCCCCCCCCCC,13.580816318641263,13.580816318641263,0,0,0,0,0,0,0,0,0,170.203450832,4.9272000000000045,1.0,0,0,0,0,0,0,0,0.0,0.5203715133829743,0.9802366494947431,0.0023220372340565986,0.19782848881624787,0.8817630545496212,379.7368283406814,1692.566665631648,1919.5254971259387,3.4230452852949265,0.2028665524609793
tridecane,CCCCCCCCCCCCC,12.356895535264757,12.356895535264757,0,0,0,0,0,0,0,0,0,184.219100896,5.317300000000005,1.0,0,0,0,0,0,0,0,0.0,0.7014329836197002,0.9936085953931172,0.0029520333425295943,0.11288028685699186,0.9646275203343551,326.7671494210722,2792.414812624569,2894.811472574071,4.038544591712457,0.1751403233797087
tetradecane,CCCCCCCCCCCCCC,12.511604395288668,12.511604395288668,1,1,0,0,0,0,0,0,0,198.23475095999999,5.707400000000006,1.0,0,0,0,0,0,0,0,0.0,0.7717402455398807,0.9965331443887969,0.0031314883454805057,0.08319670747437875,0.9595994700322453,306.43558722394073,3534.459908640864,3683.2657989297304,4.354615195999909,0.12079216289187768
pentadecane,CCCCCCCCCCCCCCC,12.430467761953443,12.430467761953443,1,1,1,0,0,0,0,0,0,212.25040102399998,6.097500000000006,1.0,0,0,0,0,0,0,0,0.0,0.6122084118613554,0.988340025345974,0.0015728979028214168,0.1522629117648793,0.9201568450478051,585.0073570555696,3535.3226715461433,3842.087020895304,4.329210849434602,0.16402918171580436
hexadecane,CCCCCCCCCCCCCCCC,11.144661082389163,11.144661082389163,1,1,0,0,0,0,0,0,0,226.26605108799998,6.487600000000007,1.0,0,0,0,0,0,0,0,0.0,0.6851642001090077,0.9929007636815672,0.0014161134874382637,0.11894567449285581,0.9167697816548938,647.3844008881815,4989.693474601211,5442.6897291424,4.946136335946015,0.09929751385534638
heptadecane,CCCCCCCCCCCCCCCCC,8.622553707074063,8.622553707074063,0,0,0,0,0,0,0,0,0,240.28170115199998,6.877700000000007,1.0,0,0,0,0,0,0,0,0.0,0.4357226206732908,0.9693069298317449,0.0007223369293758433,0.24585376909894327,0.8308321632358157,1150.2003143515326,3886.958572282903,4678.392031844902,4.494524494123484,0.16557114439046755
octadecane,CCCCCCCCCCCCCCCCCC,9.104722888725663,9.104722888725663,1,1,1,1,1,1,0,0,0,254.29735121599998,7.267800000000007,1.0,0,0,0,0,0,0,0,0.0,0.8899782039302995,0.9992617030264467,0.0029699821067092364,0.038419381367810944,0.9973643675853169,335.81494155545755,8717.73164704767,8740.769101420636,5.9126210872303995,0.08605886672077664
nonadecane,CCCCCCCCCCCCCCCCCCC,5.683979847360021,5.683979847360021,0,0,0,0,0,0,0,0,0,268.3130012800003,7.657900000000008,1.0,0,0,0,0,0,0,0,0.0,0.846128017512275,0.9985012907679514,0.0021011235271365864,0.054728167653733735,0.9933539498102488,472.77275085486895,8581.151161422102,8638.563487930238,5.739629411753658,0.10583585971588816
eicosane,CCCCCCCCCCCCCCCCCCCC,6.6604428307390116,6.6604428307390116,1,1,1,1,1,1,1,1,0,282.3286513440007,8.048000000000007,1.0,0,0,0,0,0,0,0,0.0,0.34236578070289103,0.9507394673148484,0.00041861901555689346,0.30999107291965416,0.7700842751684657,1839.582643287272,4569.917620935952,5934.3084494696695,4.6736622778453105,0.16609086334150608
hexacosane,CCCCCCCCCCCCCCCCCCCCCCCCCC,2.5179765510402725,2.5179765510402725,1,1,1,1,1,1,1,1,1,366.4225517280015,10.388599999999993,1.0,0,0,0,0,0,0,0,0.0,0.7409395680531627,0.9953673076921836,0.0005629281164202696,0.09614532114259959,0.9702804463155906,1723.631167129696,17394.560632291264,17927.353579414048,7.107009318125163,0.12182991331913517
hexatriacontane,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,-20.572442947211826,-20.572442947211826,0,0,0,0,0,0,0,0,0,506.57905236800207,14.289599999999968,1.0,0,0,0,0,0,0,0,0.0,0.7742558293929362,0.9966258147701882,0.0002686126654964806,0.08207914067324559,0.9532432212799005,3548.7649829095267,41214.32237382881,43235.89347794277,9.315903545863529,0.06753215108560942
cyclopropane,C1CC1,9.476639948871986,9.476639948871986,1,1,0,0,0,0,0,0,0,42.046950192,1.1703,1.0,1,0,0,0,0,0,0,0.0,0.11053507151307301,0.7800396616046089,0.02505847785861687,0.625730074651816,0.6257308683105702,24.970825117192817,24.97085678949811,39.90670439020802,1.033230260626951,0.7491096878391601
cyclopentane,C1CCCC1,9.815670216283172,9.815670216283172,0,0,0,0,0,0,0,0,0,70.07825032,1.9505000000000001,1.0,1,0,0,0,0,0,0,0.0,0.15262847869679982,0.8158569762806317,0.007587072314895603,0.5782537455600479,0.5789696943399385,76.31002715016366,76.40450828625845,131.9663343922765,1.4246124767240906,0.49200034179016194
cyclohexane,C1CCCCC1,9.733309688356222,9.733309688356222,1,1,0,0,0,0,0,0,0,84.093900384,2.3406000000000002,1.0,1,0,0,0,0,0,0,0.0,0.1612183705732474,0.8214597689043525,0.00488411359555931,0.5702664711094348,0.5702665499006073,116.75947717905248,116.7594933111882,204.74547092326983,1.6135970687953174,0.4383604087839519
cycloheptane,C1CCCCCC1,8.657388743351264,8.657388743351264,1,1,0,0,0,0,0,0,0,98.109550448,2.7307000000000015,1.0,1,0,0,0,0,0,0,0.0,0.156583842476732,0.8348163170419878,0.0037720812095252882,0.5505285794583705,0.6023124783686336,159.67643454962462,174.69594244366348,290.04204415095023,1.7831589020340115,0.42517123062940315
cyclooctane,C1CCCCCCC1,9.361826035187027,9.361826035187027,0,0,0,0,0,0,0,0,0,112.12520051199999,3.120800000000002,1.0,1,0,0,0,0,0,0,0.0,0.1517003588859757,0.8373917075546938,0.002907319384433788,0.5466032639114353,0.6192601190404602,213.0003749694888,241.3133002817929,389.6800276040808,1.9392205883370475,0.42475213979357573
methylcyclopentane,CC1CCCC1,10.50928293648255,10.50928293648255,0,0,0,0,0,0,0,0,0,84.093900384,2.1965000000000003,1.0,1,0,0,0,0,0,0,0.0,0.10602011670841154,0.830832110588005,0.008019915716526695,0.5565231387964755,0.8111756964299245,101.14516475008949,147.42693292880008,181.74476081771508,1.5988994710882267,0.632392990769251
methylcyclohexane,CC1CCCCC1,10.252731699303688,10.252731699303688,1,1,1,1,0,0,0,0,0,98.109550448,2.5866000000000007,1.0,1,0,0,0,0,0,0,0.0,0.11632373808229192,0.8371204808865061,0.005241244679846186,0.5470185558830201,0.755754785487321,144.19376153022873,199.21650580568655,263.59939709442796,1.758131626989994,0.5671992461571941
methylcyclohexane-d14,C(C1(C(C(C(C(C1([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])[2H])([2H])([2H])[2H],8.078938260485081,8.078938260485081,0,0,0,0,0,0,0,0,0,112.19742489199996,2.5866000000000007,1.0,1,0,0,0,0,0,0,0.0,0.0985926816232981,0.8183585993037138,0.00409174264449534,0.5747079283824641,0.7730479492643592,188.92878082260327,254.1308364807056,328.7387758062605,1.8539435981042116,0.5671997681363702
ethylcyclohexane,CCC1CCCCC1,10.993382561176636,10.993382561176636,1,0,0,0,0,0,0,0,0,112.12520051199999,2.976700000000002,1.0,1,0,0,0,0,0,0,0.0,0.3689218003002728,0.957288314491354,0.005916326059307776,0.2891350600295693,0.8093556881021471,136.80038591328815,382.9358171304631,473.13662306915614,2.1033155010506435,0.3101971081860828
"1,2-dimethylcyclohexane",CC1CCCCC1C,10.770988120240851,10.770988120240851,0,0,0,0,0,0,0,0,0,112.12520051199999,2.832600000000001,1.0,1,0,0,0,0,0,0,0.0,0.14123915298822914,0.8552332413372108,0.003724340900154497,0.518243285447914,0.7146374111997807,191.88292112844323,264.599113696504,370.2564539019549,1.9192948081131127,0.47460222350380865
"{\it cis}-1,2-dimethylcyclohexane",C[C@H]1CCCC[C@H]1C,10.70468815864768,10.70468815864768,1,0,0,0,0,0,0,0,0,112.12520051199999,2.832600000000001,1.0,1,0,0,0,0,0,0,0.0,0.10805550448248698,0.8210817576605787,0.003624744311601586,0.5708106053999127,0.7226457128401091,199.36460360173916,252.39540877823822,349.26576646567975,1.8892127009656194,0.5325573503009311
"{\it trans}-1,2-dimethylcyclohexane",C[C@H]1CCCC[C@@H]1C,11.269722729443854,11.269722729443854,1,0,0,0,0,0,0,0,0,112.12520051199999,2.832600000000001,1.0,1,0,0,0,0,0,0,0.0,0.16663191638248814,0.85786567905809,0.0030943364266790272,0.5138739891200976,0.6343981972912248,205.01914136469247,253.10441167622213,398.9677347081628,1.9542096362021968,0.37955076974287055
"{\it trans}-1,4-dimethylcyclohexane",CC1CCC(C)CC1,11.417615285165903,11.417615285165903,0,0,0,0,0,0,0,0,0,112.12520051199999,2.832600000000001,1.0,1,0,0,0,0,0,0,0.0,0.19704905595353334,0.9005329784069255,0.005384223555260634,0.43478771233965663,0.8494565913104116,157.7677045895417,308.2350599062146,362.8614611497884,1.9217607006838047,0.5164435149282581
"1,1,3-trimethylcyclopentane",CC1CCC(C)(C)C1,11.974960924566787,11.974960924566787,0,0,0,0,0,0,0,0,0,112.12520051199999,2.832600000000001,1.0,1,0,0,0,0,0,0,0.0,0.24128901050870988,0.9174069151664809,0.006229736521299746,0.3979504391312083,0.9389016300027577,150.7128956084437,355.58343309817974,378.7227774832336,1.9857928079199867,0.5796349425448274
"1,1,3-trimethylcyclohexane",CC1CCCC(C)(C)C1,11.564218759357779,11.564218759357779,0,0,0,0,0,0,0,0,0,126.14085057599999,3.2227000000000023,1.0,1,0,0,0,0,0,0,0.0,0.12841015368726286,0.8537743875687298,0.0037455261818373207,0.5206431552720542,0.8512405484080727,227.26861516437387,371.5793795606035,436.51513107018206,2.0250124412286974,0.6013925515408328
propylcyclopentane,CCCC1CCCC1,11.417615285165903,11.417615285165903,0,0,0,0,0,0,0,0,0,112.12520051199999,2.976700000000002,1.0,1,0,0,0,0,0,0,0.0,0.3972778887624217,0.961719528259898,0.007498350612281039,0.2740356709692356,0.9387465709631931,125.19374186446869,428.8682399106904,456.8519909166259,2.1223387807176457,0.4385450366724738
pentylcyclopentane,CCCCCC1CCCC1,12.129111604394046,12.129111604394046,0,0,0,0,0,0,0,0,0,140.15650064,3.7569000000000026,1.0,1,0,0,0,0,0,0,0.0,0.723211122056572,0.9946979450937885,0.007527799104041575,0.10283967146094247,0.9359609376006479,124.33394205460971,1131.583865718727,1209.0075774097602,2.9641794521525995,0.16598339992388148
cyclooctene,C1CCC\C=C/CC1,8.468403027246806,8.468403027246806,0,0,0,0,0,0,0,0,0,110.109550448,2.8968000000000016,0.75,1,0,0,0,0,0,0,0.0,0.164830799027451,0.8487434638596958,0.00304129906017977,0.5288048151780061,0.6138529409500124,201.83905916629186,234.30100579947404,381.6891476268968,1.9263070521890728,0.38089737750742053
decahydronaphthalene,C1CCC2CCCCC2C1,10.154916279594534,10.154916279594534,1,0,0,0,0,0,0,0,0,138.140850576,3.3668000000000022,1.0,2,0,0,0,0,0,0,0.0,0.31964547524601006,0.9447377895951103,0.0035695848840231526,0.32782694964103404,0.7583203133939282,212.43935584443992,491.40889447179063,648.0228549759502,2.211127532332856,0.29881759117434303
($Z$)-bicyclo[4.4.0]decane,C1CCC2CCCCC2C1,7.751725349276666,7.751725349276666,0,0,0,0,0,0,0,0,0,138.140850576,3.3668000000000022,1.0,2,0,0,0,0,0,0,0.0,0.32375669646608773,0.9465286274528918,0.0038105048864751382,0.3226198341890109,0.7838965017728075,205.71985212645708,499.85479917106073,637.6540755579631,2.204048440260244,0.3273528587930955
($E$)-bicyclo[4.4.0]decane,C1CCC2CCCCC2C1,8.2170885989659,8.2170885989659,0,0,0,0,0,0,0,0,0,138.140850576,3.3668000000000022,1.0,2,0,0,0,0,0,0,0.0,0.3237569215840187,0.9465286868191505,0.0038105067355630106,0.32261966001534165,0.783896585069694,205.71977415855994,499.854932698569,637.6541781389803,2.204048570003447,0.3273525622248105
ethene,C=C,9.950606432140903,9.950606432140903,0,0,0,0,0,0,0,0,0,28.031300127999998,0.8022,0.0,0,0,0,0,0,0,0,0.0,0.5728811873856183,0.9851084077234324,0.23747516067010185,0.17193436257073072,0.8280656374292701,3.486956846739903,16.793787471054245,20.28074431779413,0.8502459043566849,-5.238578586307555e-18
propene,CC=C,9.823793756416052,9.823793756416052,0,0,0,0,0,0,0,0,0,42.046950192,1.1923000000000001,0.3333333333333333,0,0,0,0,0,0,0,0.0,0.5588290024145476,0.9840543715880123,0.07956332801172528,0.17786791098599591,0.8735477469923552,10.979276116549826,53.92159756109238,61.72713254283544,1.2266110161631365,0.1876195026169434
1-butene,CCC=C,9.9691916214225,9.9691916214225,1,0,0,0,0,0,0,0,0,56.062600255999996,1.5824,0.5,0,0,0,0,0,0,0,0.0,0.3976506730845438,0.9623876841293645,0.024150875455293746,0.27167985835559927,0.7812924648898865,32.3504821320517,93.03298403610194,119.07574719693962,1.4759641636885394,0.21956982047308066
{\it cis}-2-butene,C\C=C/C,9.808177372731803,9.808177372731803,0,0,0,0,0,0,0,0,0,56.062600255999996,1.5824,0.5,0,0,0,0,0,0,0,0.0,0.4344561491444167,0.9688712901348665,0.026130930564478926,0.24756498773534052,0.8034111895311856,30.745601942829484,99.77727810262076,124.192044376235,1.5066063865759625,0.20527675291884234
{\it trans}-2-butene,C\C=C\C,10.151948911834628,10.151948911834628,0,0,0,0,0,0,0,0,0,56.062600255999996,1.5824,0.5,0,0,0,0,0,0,0,0.0,0.7212587749835009,0.9946051439741993,0.0635143426334824,0.10373334844717153,0.940722982423745,14.811189778855251,134.31771778874563,142.78137166658775,1.6128623431418354,0.18180145544028947
2-methylpropene,CC(C)=C,9.93901517974221,9.93901517974221,0,0,0,0,0,0,0,0,0,56.062600255999996,1.5824,0.5,0,0,0,0,0,0,0,0.0,0.21076490249748078,0.8623472739409662,0.009986782610719606,0.5063172712110304,0.5520346254779781,55.27652368095361,60.267655841472376,109.17368777237432,1.4151139436723685,0.222715589292205
1-pentene,CCCC=C,10.642206739319688,10.642206739319688,0,0,0,0,0,0,0,0,0,70.07825032,1.9725,0.6,0,0,0,0,0,0,0,0.0,0.6882118579824759,0.9928151377620423,0.03462557005628585,0.11965827272084845,0.9858049080323249,28.47043114177882,234.55370126257748,237.93115590258998,1.889805394197665,0.28553327019117924
2-pentene,CC\C=C/C,10.031320924046012,10.031320924046012,0,0,0,0,0,0,0,0,0,70.07825032,1.9725,0.6,0,0,0,0,0,0,0,0.0,0.45740625581368527,0.9722322414154919,0.018681154415500566,0.23401809492474815,0.9074613524317712,48.57629952883485,188.36626492811249,207.5749721168154,1.780172349007407,0.3260391069352094
{\it cis}-2-pentene,CC\C=C/C,10.031320924046012,10.031320924046012,0,0,0,0,0,0,0,0,0,70.07825032,1.9725,0.6,0,0,0,0,0,0,0,0.0,0.4574052933354223,0.9722321070832061,0.018681110563964296,0.23401865300986038,0.9074610582179382,48.57639780626441,188.36613573632897,207.57489704984175,1.7801721367941363,0.32603951515691726
{\it trans}-2-pentene,CC\C=C\C,10.066075690975808,10.066075690975808,0,0,0,0,0,0,0,0,0,70.07825032,1.9725,0.6,0,0,0,0,0,0,0,0.0,0.6827604260314075,0.9925858083850327,0.032724240245769885,0.12154592956010993,0.9743223516269405,29.77371955191188,238.6686296734721,244.95859021907796,1.9131363832401815,0.26934205809948886
2-methyl-1-butene,CCC(C)=C,10.680016342035124,10.680016342035124,0,0,0,0,0,0,0,0,0,70.07825032,1.9725,0.6,0,0,0,0,0,0,0,0.0,0.23662030342737989,0.9175643757194899,0.01089190971977827,0.39758724377236104,0.7642240146697421,70.16437285391855,134.8667482398083,176.47541251120026,1.6491820207168812,0.35710440302380736
2-methyl-2-butene,CC=C(C)C,9.771383194403057,9.771383194403057,0,0,0,0,0,0,0,0,0,70.07825032,1.9725,0.6,0,0,0,0,0,0,0,0.0,0.3365760512509586,0.9478420385576843,0.011583409948839319,0.31874044290427483,0.7294788704674853,62.976176591296465,144.1291533248469,197.57824271521665,1.6985384762315212,0.19954300565099414
3-methyl-1-butene,CC(C)C=C,10.916127596523063,10.916127596523063,0,0,0,0,0,0,0,0,0,70.07825032,1.8284,0.6,0,0,0,0,0,0,0,0.0,0.27167104112121154,0.9310393257961158,0.011586337992717572,0.3649188592291635,0.7754488595200386,66.92786452522238,142.2210305212082,183.4047839199034,1.6728890075167169,0.4287854369197311
1-hexene,CCCCC=C,10.584945126400129,10.584945126400129,0,0,0,0,0,0,0,0,0,84.093900384,2.3626000000000005,0.6666666666666666,0,0,0,0,0,0,0,0.0,0.280049045367551,0.9335154676625412,0.007560911231881927,0.3585371272752473,0.7669493220200821,101.4360965892714,216.98267651868971,282.91657647884085,1.890102453299563,0.3963914831558982
2-methyl-1-pentene,CCCC(C)=C,10.24621316797594,10.24621316797594,0,0,0,0,0,0,0,0,0,84.093900384,2.3626000000000005,0.6666666666666666,0,0,0,0,0,0,0,0.0,0.22750110705068669,0.9137531115480968,0.008925668475005493,0.4062699239867151,0.895031200380032,100.27609729023474,220.91282280112492,246.82136522986562,1.8369827511337422,0.5188297216578817
4-methyl-1-pentene,CC(C)CC=C,11.042921835724492,11.042921835724492,0,0,0,0,0,0,0,0,0,84.093900384,2.2184999999999997,0.6666666666666666,0,0,0,0,0,0,0,0.0,0.42713240331418123,0.968003513457653,0.011515152354517423,0.2509366412735281,0.8602258841059905,74.70382133229195,256.089188193203,297.6999331511043,1.9323116896080004,0.3622671990399769
1-heptene,CCCCCC=C,10.621475453787934,10.621475453787934,0,0,0,0,0,0,0,0,0,98.109550448,2.752700000000001,0.7142857142857143,0,0,0,0,0,0,0,0.0,0.7208961053069463,0.9945412156118794,0.016305965401338787,0.10434447972578703,0.9607668876132559,58.921190126796965,542.5253794101912,564.6795142554681,2.436836205033302,0.20798472174646349
{\it trans}-2-heptene,CCCC\C=C\C,10.637456727616328,10.637456727616328,0,0,0,0,0,0,0,0,0,98.109550448,2.752700000000001,0.7142857142857143,0,0,0,0,0,0,0,0.0,0.7880378102336777,0.9970298900631668,0.019589811713844753,0.07701557193600331,0.9766783867744343,49.85644584241635,632.2580209641314,647.3553930605742,2.601913363449749,0.19514966503869888
1-octene,CCCCCCC=C,11.371924376196507,11.371924376196507,0,0,0,0,0,0,0,0,0,112.12520051199999,3.142800000000002,0.75,0,0,0,0,0,0,0,0.0,0.6943047775465875,0.99333729138698,0.00965098903936729,0.11524333186774034,0.9375904195647603,97.14967199115459,790.3850075013584,842.9960364444249,2.776817043435003,0.20792764222726914
1-nonene,CCCCCCCC=C,11.330603908176274,11.330603908176274,0,0,0,0,0,0,0,0,0,126.14085057599999,3.5329000000000024,0.7777777777777778,0,0,0,0,0,0,0,0.0,0.6689381559616197,0.9916760375685115,0.008800258288605608,0.1287580541652295,0.9919995364420637,112.72391149319836,868.4665877576302,875.4707596663799,2.7117377485133494,0.277369922363051
1-decene,CCCCCCCCC=C,12.564382913902968,12.564382913902968,0,0,0,0,0,0,0,0,0,140.15650064,3.9230000000000036,0.8,0,0,0,0,0,0,0,0.0,0.776088658951744,0.9966263329310833,0.007591089919599919,0.08207284878899651,0.9846451231902225,129.7106388699078,1556.1656488554358,1580.4330029214007,3.4121746863035596,0.18252917402497637
"1,3-butadiene",C=CC=C,9.361757887899406,9.361757887899406,1,1,1,0,0,0,0,0,0,54.046950192,1.3584,0.0,0,0,0,0,0,0,0,0.0,0.7360696708139768,0.9952375902598677,0.0744731272001185,0.09747891532906774,0.902521084671433,12.118748313686993,112.20299113922738,124.32173945285211,1.5160272906773784,8.074493456013816e-13
"2-methyl-1,3-butadiene",CC(=C)C=C,8.752003036433187,8.752003036433187,0,0,0,0,0,0,0,0,0,68.062600256,1.7485,0.2,0,0,0,0,0,0,0,0.0,0.31819503004346716,0.9432256965245575,0.012640545420049745,0.33215250325078594,0.7316227837841961,57.87905185038423,127.4885259726482,174.25445024174232,1.6247031152647646,0.18492535160269974
"1,4-pentadiene",C=CCC=C,9.394303745855458,9.394303745855458,0,0,0,0,0,0,0,0,0,68.062600256,1.7485,0.2,0,0,0,0,0,0,0,0.0,0.5512420712281978,0.9829964997005936,0.025242448809369093,0.18362429462459698,0.9435777935332521,37.380596496764205,192.08515319545776,203.5710828634381,1.7828437750280144,0.33614023164029877
"1,5-hexadiene",C=CCCC=C,9.5724243695854,9.5724243695854,0,0,0,0,0,0,0,0,0,82.07825032,2.1386000000000003,0.3333333333333333,0,0,0,0,0,0,0,0.0,0.6737480413214845,0.9922338874850095,0.021364980526103992,0.12438614282300693,0.9410411236952799,44.04596215500896,333.22893354421814,354.10666457985906,2.1099093420430495,0.21465123689739396
"2,3-dimethyl-1,3-butadiene",CC(=C)C(C)=C,8.50499565037388,8.50499565037388,0,0,0,0,0,0,0,0,0,82.07825032,2.1386000000000003,0.3333333333333333,0,0,0,0,0,0,0,0.0,0.26525891326821716,0.9141779113025481,0.006060693025370437,0.4053131462048949,0.6201279528184094,102.31964401142166,156.54876227931499,252.44590502301838,1.7641510437957437,0.116820267188985
cyclopentene,C1CC=CC1,8.712121754351005,8.712121754351005,0,0,0,0,0,0,0,0,0,68.062600256,1.7265,0.6,1,0,0,0,0,0,0,0.0,0.19138365605339275,0.8424733201411838,0.008097932075929916,0.5387380670142871,0.548361801125531,67.71627570888961,68.92592372213973,125.69424708407288,1.3876507860185778,0.33353116454171877
cyclohexene,C1CCC=CC1,8.345697514523618,8.345697514523618,0,0,0,0,0,0,0,0,0,82.07825032,2.1166,0.6666666666666666,1,0,0,0,0,0,0,0.0,0.18496046666383142,0.8407655245690709,0.005184407313738939,0.5413994206647205,0.5566706968256473,107.37402814598347,110.40273186035984,198.32682497914678,1.5914482482173702,0.3289271459552935
cycloheptene,C1CCC=CCC1,8.386011059182493,8.386011059182493,0,0,0,0,0,0,0,0,0,96.093900384,2.5067000000000004,0.7142857142857143,1,0,0,0,0,0,0,0.0,0.15674633000222718,0.8293592544281051,0.003833170351812022,0.558715694333404,0.591799891734779,154.3891446032453,163.53125567778258,276.32863398878544,1.7576915411629825,0.3901341015240037
1-methylcyclohexene,CC1=CCCCC1,8.987997461345461,8.987997461345461,0,0,0,0,0,0,0,0,0,96.093900384,2.5067000000000004,0.7142857142857143,1,0,0,0,0,0,0,0.0,0.28730429435350685,0.9331177161975694,0.006333604600210458,0.35957103292427783,0.7137920042187138,112.69917357881724,223.7214948278588,313.42673146462994,1.8380787457186054,0.2625462987186127
"1,3-cyclopentadiene",C1C=CC=C1,7.662777863260169,7.662777863260169,0,0,0,0,0,0,0,0,0,66.046950192,1.5025,0.2,1,0,0,0,0,0,0,0.0,0.22986401667559342,0.8587516520327032,0.008651406607111181,0.5123920375367896,0.5154098984019825,59.57527160708548,59.92615504700105,116.26892543740591,1.3354234964785785,0.1311336228387037
"1,4-cyclohexadiene",C1C=CCC=C1,6.886138288208932,6.886138288208932,0,0,0,0,0,0,0,0,0,80.062600256,1.8926,0.3333333333333333,1,0,0,0,0,0,0,0.0,0.22709593228502778,0.8630781374503952,0.005343610975087794,0.5050704195012382,0.5272130425276865,98.66231748261288,102.98773908439786,195.34368609439224,1.573907705442963,0.15816182100326265
"1,3,5-cycloheptatriene",C1C=CC=CC=C1,6.16581793425276,6.16581793425276,0,0,0,0,0,0,0,0,0,92.062600256,2.0587,0.14285714285714285,1,0,0,0,0,0,0,0.0,0.22197589375135526,0.8571397508477107,0.0037930056089959595,0.51508392278999,0.524235433599316,138.21108841916148,140.66668878576886,268.3273196929365,1.7231917569829152,0.1234963747081533
4-ethenylcyclohexene,C=CC1CCC=CC1,8.421883011611913,8.421883011611913,0,0,0,0,0,0,0,0,0,108.093900384,2.5287000000000006,0.5,1,0,0,0,0,0,0,0.0,0.39862926765994827,0.9626687718019791,0.0065426241139917825,0.2706821674903412,0.7867584842692256,120.25121274913178,349.51937451667936,444.2524376986257,2.0553323254405806,0.20835964859909833
ethyne,C#C,7.799983436273496,7.799983436273496,0,0,0,0,0,0,0,0,0,26.015650064,0.24939999999999998,0.0,0,0,0,0,0,0,0,0.0,0.9999999999999823,1.0,0.0,5.836839441521191e-15,0.9999999999999942,8.316037337509379e-14,14.2475005879929,14.247500587992981,0.7397168821062402,3.289053456682248e-17
propyne,CC#C,7.105527959765082,7.105527959765082,0,0,0,0,0,0,0,0,0,40.031300128,0.6395,0.3333333333333333,0,0,0,0,0,0,0,0.0,0.8498132154210806,0.9985683157278862,0.316193232340701,0.05349129671612603,0.9999999665518918,3.1626229288626364,59.12406348761118,59.124065465199315,1.230923329710272,0.23130262343202349
1-butyne,CCC#C,7.538737293298952,7.538737293298952,0,0,0,0,0,0,0,0,0,54.046950192,1.0295999999999998,0.5,0,0,0,0,0,0,0,0.0,0.6155830793474292,0.9886334643394377,0.04884938883786724,0.15034584526418282,0.9009516329123975,18.443457622421565,110.52292953139512,122.67354372189881,1.5251349064883766,0.25446446865707084
1-pentyne,CCCC#C,7.997444071681186,7.997444071681186,0,0,0,0,0,0,0,0,0,68.062600256,1.4197,0.6,0,0,0,0,0,0,0,0.0,0.7513125439709744,0.9958206388918929,0.04383350812530773,0.09133047222555152,0.9484893466509319,21.638453941205583,224.7206495390091,236.92480082405393,1.8834410680811584,0.22392051174114397
1-hexyne,CCCCC#C,8.188425323585951,8.188425323585951,0,0,0,0,0,0,0,0,0,82.07825032,1.8098,0.6666666666666666,0,0,0,0,0,0,0,0.0,0.5248197799626264,0.9807128842469248,0.013542446758750557,0.19545392979440915,0.8808531528094428,65.04387046899576,293.13351966782915,332.78364132874196,2.0507776192056175,0.2800086452489699
1-heptyne,CCCCCC#C,8.770695556442323,8.770695556442323,0,0,0,0,0,0,0,0,0,96.093900384,2.1999000000000004,0.7142857142857143,0,0,0,0,0,0,0,0.0,0.49296611467237167,0.9768944142125581,0.00919833379470116,0.21372249175110933,0.9132256317874322,99.28163645393143,424.22551989108126,464.5352748813631,2.266450394854607,0.3469204008887081
1-octyne,CCCCCCC#C,8.996001732112815,8.996001732112815,0,0,0,0,0,0,0,0,0,110.109550448,2.5900000000000007,0.75,0,0,0,0,0,0,0,0.0,0.7568046026247247,0.9960206563923936,0.012746420141937343,0.08912267971546646,0.9512120922694087,74.62582291162677,796.4862072787972,837.3381854077724,2.7841675596112787,0.18260011062639867
1-nonyne,CCCCCCCC#C,9.581404053367015,9.581404053367015,0,0,0,0,0,0,0,0,0,124.12520051199999,2.980100000000002,0.7777777777777778,0,0,0,0,0,0,0,0.0,0.5173306475524424,0.9799209399164162,0.0044676950778404735,0.19938643763638364,0.8589949978851582,192.26804491329926,828.3275973608419,964.2985109344999,2.826478457028991,0.2161968734999081
3-buten-1-yne,C=CC#C,7.921303932641305,7.921303932641305,0,0,0,0,0,0,0,0,0,52.031300128,0.8055999999999999,0.0,0,0,0,0,0,0,0,0.0,0.7487143643076759,0.9957333843110342,0.08601619444714069,0.09227690593260143,0.9077230940674872,10.55293250185938,103.80864470108803,114.36157720293727,1.4819080559689826,2.0123361339825118e-13
butadiyne,C#CC#C,6.240254745615967,6.240254745615967,0,0,0,0,0,0,0,0,0,50.015650064,0.2528,0.0,0,0,0,0,0,0,0,0.0,0.9999999999992045,1.0,0.0,2.6510377402772665e-13,0.9999999999997422,3.341431247503517e-11,126.04238697685166,126.04238697688415,1.5867660028876935,1.2521970910235014e-14
benzene,c1ccccc1,6.352757718354801,6.352757718354801,1,1,0,0,0,0,0,0,0,78.046950192,1.6866,0.0,0,0,0,1,0,0,0,0.0,0.2499999999991007,0.8660254122547016,0.005635341509856944,0.4999999853290738,0.5000000146721258,88.72576999948645,88.72577520645638,177.45154520572993,1.5072158551259889,4.587869731425248e-12
benzene-d6,c1(c(c(c(c(c1[2H])[2H])[2H])[2H])[2H])[2H],6.37886013190821,6.37886013190821,0,0,0,0,0,0,0,0,0,84.08461066799998,1.6866,0.0,0,0,0,1,0,0,0,0.0,0.2499999999982168,0.8660258750578317,0.004659289219743378,0.49999918372965063,0.5000008162753923,107.31268068886504,107.31303107515683,214.62571176293955,1.5970269252873264,9.631377989453966e-12
methylbenzene,Cc1ccccc1,6.488816452931048,6.488816452931048,1,1,0,0,0,0,0,0,0,92.062600256,1.99502,0.14285714285714285,0,0,0,1,0,0,0,0.0,0.3450686796762428,0.9477724777012063,0.007539740405843152,0.31894722214202864,0.692270076145565,91.81616857910242,199.28559210133207,287.8726077702482,1.772508025928852,0.060194621241443556
methylbenzene-d8,C(c1c(c(c(c(c1[2H])[2H])[2H])[2H])[2H])([2H])([2H])[2H],6.214608098422191,6.214608098422191,0,0,0,0,0,0,0,0,0,100.11281422399998,1.99502,0.14285714285714285,0,0,0,1,0,0,0,0.0,0.3346619951732154,0.9451523891422646,0.006089309230185047,0.32662970057646223,0.6918852911885899,113.62295213369617,240.68248902039593,347.8647285692798,1.8719506883881212,0.0601946168471181
"1,2-dimethylbenzene",Cc1ccccc1C,6.22486142986248,6.22486142986248,1,0,0,0,0,0,0,0,0,106.07825032,2.30344,0.25,0,0,0,1,0,0,0,0.0,0.26294650620064536,0.9093597927747114,0.003713635302736602,0.41601053746838457,0.6005715285486268,161.72065364255388,233.4672115447864,388.7417242522231,1.921439492138137,0.08905659360397068
"1,2-dimethylbenzene-d10",C(c1c(c(c(c(c1C([2H])([2H])[2H])[2H])[2H])[2H])[2H])([2H])([2H])[2H],5.809142990314028,5.809142990314028,0,0,0,0,0,0,0,0,0,116.14101777999997,2.30344,0.25,0,0,0,1,0,0,0,0.0,0.2524958382381317,0.904650741029627,0.0030059139042709526,0.42615377125463394,0.6012860581617652,200.0343580391401,282.24054028236145,469.39478547901024,2.0233491704876636,0.08905640522088491
"1,3-dimethylbenzene",Cc1cccc(C)c1,6.565749354559863,6.565749354559863,1,0,0,0,0,0,0,0,0,106.07825032,2.30344,0.25,0,0,0,1,0,0,0,0.0,0.3254425832038202,0.9417476065300703,0.004803283449468375,0.3363204507532718,0.6790744701804472,141.37713864369317,285.4587204110412,420.3643826209335,1.9974743887582027,0.08070837113297263
"1,4-dimethylbenzene",Cc1ccc(C)cc1,6.60098421762548,6.60098421762548,1,1,0,0,0,0,0,0,0,106.07825032,2.30344,0.25,0,0,0,1,0,0,0,0.0,0.4886285955821053,0.9762013430056772,0.008408095312838038,0.21686617512630293,0.7979109938427321,94.89794824571372,349.15595368560435,437.587596085213,2.0376716162585957,0.07685551012915037
"1,2,3-trimethylbenzene",Cc1cccc(C)c1C,5.9023454954747745,5.9023454954747745,0,0,0,0,0,0,0,0,0,120.093900384,2.611860000000001,0.3333333333333333,0,0,0,1,0,0,0,0.0,0.24829123877271894,0.8954843685736449,0.002513247546621393,0.4450929629192766,0.5739140977224442,228.35557861937158,294.4474453238932,513.0514244072352,2.0758270598099635,0.10017244051131911
"1,2,4-trimethylbenzene",Cc1ccc(C)c(C)c1,6.313967605582455,6.313967605582455,0,0,0,0,0,0,0,0,0,120.093900384,2.611860000000001,0.3333333333333333,0,0,0,1,0,0,0,0.0,0.35008792840309705,0.9497383288277307,0.004057232045879337,0.31304489575060834,0.7044036348416272,173.6167975792865,390.6669776268817,554.606703179089,2.1574244203975645,0.09090179755982429
"1,3,5-trimethylbenzene",Cc1cc(C)cc(C)c1,6.694587470748542,6.694587470748542,1,1,0,0,0,0,0,0,0,120.093900384,2.611860000000001,0.3333333333333333,0,0,0,1,0,0,0,0.0,0.2374632122750181,0.861039874794552,0.0017631980454665204,0.5085374460290825,0.5085378054890228,288.41785912623897,288.41806299454254,567.1516647954865,2.1814861362429494,0.08840074259835305
"1,2,4,5-tetramethylbenzene",Cc1cc(C)c(C)cc1C,7.849363818840582,7.849363818840582,0,0,0,0,0,0,0,0,0,134.109550448,2.9202800000000018,0.4,0,0,0,1,0,0,0,0.0,0.3266776982109411,0.942485197787476,0.0029176145250292243,0.3342478899731492,0.6841289221561196,234.48228554087933,479.93156601428893,701.5221115074676,2.2966507400302243,0.09509405375143637
ethylbenzene,CCc1ccccc1,6.678965828995346,6.678965828995346,1,1,0,0,0,0,0,0,0,106.07825032,2.2490000000000006,0.25,0,0,0,1,0,0,0,0.0,0.3994197767530568,0.9632770918647268,0.007411342663848209,0.26850930019020725,0.8264269906756656,111.5084038290247,343.2043305248191,415.286933264636,2.0241734653010943,0.20892630634246198
ethylbenzene-d10,C(C(c1c(c(c(c(c1[2H])[2H])[2H])[2H])[2H])([2H])[2H])([2H])([2H])[2H],6.214608098422191,6.214608098422191,0,0,0,0,0,0,0,0,0,116.14101777999997,2.2490000000000006,0.25,0,0,0,1,0,0,0,0.0,0.3772444668012567,0.9590901866051663,0.005880596567277513,0.28310071345312343,0.8245267494319922,140.21141222644965,408.36371814897,495.27043049881337,2.1190726323099267,0.20892639777361452
"1,2-diethylbenzene",CCc1ccccc1CC,6.14909396721899,6.14909396721899,1,0,0,0,0,0,0,0,0,134.109550448,2.811400000000001,0.4,0,0,0,1,0,0,0,0.0,0.17344875136571797,0.8537420442556475,0.001811051908774998,0.5206961896059814,0.6060047605154572,334.61479352370463,389.4366078762877,642.629618198114,2.256351368626801,0.27328154845475144
"1,3-diethylbenzene",CCc1cccc(CC)c1,6.1925996557138046,6.1925996557138046,1,0,0,0,0,0,0,0,0,134.109550448,2.811400000000001,0.4,0,0,0,1,0,0,0,0.0,0.32250810282699854,0.9462964187850194,0.0032901606849094194,0.32330030589940245,0.7880455961921388,239.5158387876227,583.8206723923832,740.8463104335881,2.4138868300478586,0.23345518774375
"1,4-diethylbenzene",CCc1ccc(CC)cc1,6.571283042360924,6.571283042360924,0,0,0,0,0,0,0,0,0,134.109550448,2.811400000000001,0.4,0,0,0,1,0,0,0,0.0,0.5376795719976246,0.9815430049134104,0.006294752488619502,0.19124154754015368,0.9511300310149001,151.09887683979323,751.4825165529176,790.0944056524539,2.511077066790995,0.25620284558341794
propylbenzene,CCCc1ccccc1,6.883947630046367,6.883947630046367,1,0,0,0,0,0,0,0,0,120.093900384,2.639100000000001,0.3333333333333333,0,0,0,1,0,0,0,0.0,0.3792011165184196,0.9590348745835743,0.005878800551375612,0.2832880324554282,0.8988603266958174,152.89859195605612,485.1404315449671,539.7283839729897,2.2134594345666514,0.3385397666554083
(2-propyl)-benzene,CC(C)c1ccccc1,6.990750522522218,6.990750522522218,1,1,0,0,0,0,0,0,0,120.093900384,2.8100000000000014,0.3333333333333333,0,0,0,1,0,0,0,0.0,0.3626620394209366,0.955172044621674,0.00607451528139135,0.2960512880790262,0.9172775097679174,151.00423116522603,467.8675307458338,510.0610510599023,2.167084517465887,0.39904433471766915
1-ethyl-2-methylbenzene,CCc1ccccc1C,6.189479298104659,6.189479298104659,0,0,0,0,0,0,0,0,0,120.093900384,2.5574200000000005,0.3333333333333333,0,0,0,1,0,0,0,0.0,0.25100006143800396,0.9176504491609828,0.003366121400096483,0.3973885418009012,0.6865225499476021,203.95062101085372,352.34206745175646,513.2272311792941,2.1092897396513632,0.20346340350936207
1-ethyl-4-methylbenzene,CCc1ccc(C)cc1,6.214608098422191,6.214608098422191,0,0,0,0,0,0,0,0,0,120.093900384,2.5574200000000005,0.3333333333333333,0,0,0,1,0,0,0,0.0,0.5288274649847922,0.9811251033910308,0.0075797688427666175,0.19337407141584262,0.8841455715735967,116.64545316805247,533.3267283851566,603.2114456400489,2.2832273463403903,0.17404328766816343
butylbenzene,CCCCc1ccccc1,7.222599316759103,7.222599316759103,1,1,1,0,0,0,0,0,0,134.109550448,3.0292000000000012,0.4,0,0,0,1,0,0,0,0.0,0.4266376747003564,0.9662487972759778,0.004971494217913736,0.2576106786659406,0.9675632005659784,194.62221178485285,730.9840225217293,755.4896900731017,2.5024729795979908,0.3998888995139328
(1-methylpropyl)-benzene,CCC(C)c1ccccc1,7.283056615446766,7.283056615446766,0,0,0,0,0,0,0,0,0,134.109550448,3.2001000000000017,0.4,0,0,0,1,0,0,0,0.0,0.26204982630294676,0.9256409018712556,0.004048616701728516,0.37840311941495514,0.9371414193911602,231.47200350950914,573.2563786831296,611.7074401167343,2.297056090568211,0.5180527947319759
(2-methylpropyl)-benzene,CC(C)Cc1ccccc1,8.111728083308073,8.111728083308073,0,0,0,0,0,0,0,0,0,134.109550448,2.8851000000000013,0.4,0,0,0,1,0,0,0,0.0,0.4842155594746786,0.9756920485239313,0.005598601871316988,0.2191461303495332,0.9225815414100823,164.78784571853447,693.7390337039834,751.9541661798979,2.449350620766689,0.2924552400433875
"(1,1-dimethylethyl)-benzene",CC(C)(C)c1ccccc1,7.032570815856114,7.032570815856114,0,0,0,0,0,0,0,0,0,134.109550448,2.9841000000000015,0.4,0,0,0,1,0,0,0,0.0,0.33100631246124906,0.9487628186073469,0.00435661756755814,0.31598910428722443,0.8624588031101272,197.96523099307305,540.3251373645816,626.4938515510607,2.2547850438839734,0.3592987790580352
1-methyl-2-(1-methylethyl)-benzene,CC(C)c1ccccc1C,7.013115794639964,7.013115794639964,0,0,0,0,0,0,0,0,0,134.109550448,3.118420000000002,0.4,0,0,0,1,0,0,0,0.0,0.24799591613250865,0.9229071270600504,0.0033435348092567545,0.38502264195987723,0.7880646974544384,235.69806878416196,482.4270238277112,612.1667743600486,2.2261099829179942,0.3456681618756748
1-methyl-3-(1-methylethyl)-benzene,CC(C)c1cccc(C)c1,6.792199418500443,6.792199418500443,0,0,0,0,0,0,0,0,0,134.109550448,3.1184200000000013,0.4,0,0,0,1,0,0,0,0.0,0.3681926813325755,0.9571574957377328,0.004296880606333664,0.2895678303145433,0.8705699316402729,202.60510156066246,609.1212177265736,699.6809740245748,2.3728151470754915,0.3091022396738288
1-methyl-4-(1-methylethyl)-benzene,CC(C)c1ccc(C)cc1,6.752243394092716,6.752243394092716,0,0,0,0,0,0,0,0,0,134.109550448,3.118420000000002,0.4,0,0,0,1,0,0,0,0.0,0.4996854894857022,0.9773893663146815,0.006053186402699151,0.21144745591986974,0.9409469420367833,155.44654987284213,691.7413837717137,735.1545053904562,2.4278585876718495,0.293894611578429
pentylbenzene,CCCCCc1ccccc1,7.018822126384121,7.018822126384121,1,0,0,0,0,0,0,0,0,148.125200512,3.4193000000000024,0.45454545454545453,0,0,0,1,0,0,0,0.0,0.619138919446986,0.9886381422527237,0.005153428154956294,0.15031508135607385,0.9577807865563447,185.85313654469053,1184.2229116190051,1236.4237498194366,2.9649540261802,0.24117342431752248
"(1,1-dimethylpropyl)-benzene",CCC(C)(C)c1ccccc1,7.523941418405954,7.523941418405954,0,0,0,0,0,0,0,0,0,148.125200512,3.374200000000002,0.45454545454545453,0,0,0,1,0,0,0,0.0,0.4060352461888307,0.9644081491303724,0.003911839228821756,0.26441808162629377,0.8720999230150415,222.93859026453842,735.2928597431146,843.1291419004433,2.4648440378508103,0.30231144280953326
hexylbenzene,CCCCCCc1ccccc1,7.3330922859360355,7.3330922859360355,1,1,0,0,0,0,0,0,0,162.140850576,3.809400000000003,0.5,0,0,0,1,0,0,0,0.0,0.5873681520479855,0.9863273029699091,0.004282390945394054,0.16479821423821683,0.9344325111015788,218.2034576050587,1237.2488728925691,1324.064454300726,2.926459415317797,0.23116643367764886
heptylbenzene,CCCCCCCc1ccccc1,3.816712825623821,3.816712825623821,0,0,0,0,0,0,0,0,0,176.15650064,4.199500000000003,0.5384615384615384,0,0,0,1,0,0,0,0.0,0.7065368479544138,0.9938339107652585,0.003981743312897444,0.11087902332286456,0.9707798303497841,243.80773798383422,2134.6114659462755,2198.8626042808783,3.602956150793414,0.1964520904344204
octylbenzene,CCCCCCCCc1ccccc1,2.9187712324178623,2.9187712324178623,0,0,0,0,0,0,0,0,0,190.172150704,4.589600000000004,0.5714285714285714,0,0,0,1,0,0,0,0.0,0.8095172236256044,0.9976677504387319,0.004489753674498386,0.06825730535642519,0.9624105978556683,214.35710456057325,3022.3805067823696,3140.4272911338335,4.09303258377278,0.09733995843083958
"3,5-di-{\it tert}-butyltoluene",Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C,5.599422459331958,5.599422459331958,0,0,0,0,0,0,0,0,0,204.187800768,4.590020000000004,0.6,0,0,0,1,0,0,0,0.0,0.25687313547199536,0.9251468030022091,0.001201549392588032,0.3796095268756987,0.7571111252606255,630.1123615317008,1256.7257808471934,1659.8960693049942,2.94580886629544,0.2751469378018838
1-phenyldecane,CCCCCCCCCCc1ccccc1,8.947976107508692,8.947976107508692,0,0,0,0,0,0,0,0,0,218.203450832,5.369800000000005,0.625,0,0,0,1,0,0,0,0.0,0.7382068112929842,0.995221640036291,0.0029912451501745716,0.09764162638688087,0.9803283202124676,327.732523078309,3290.455983960549,3356.4836556465134,3.99610134098989,0.1760496144734521
ethenylbenzene,C=Cc1ccccc1,5.713318283173362,5.713318283173362,0,0,0,0,0,0,0,0,0,104.062600256,2.3296,0.0,0,0,0,1,0,0,0,0.0,0.47052540464877457,0.9734556915577305,0.007903598828316937,0.2288755482218681,0.7711244543692748,97.56624432992443,328.71889333866324,426.28513656402197,2.02309505425504,7.294362151193125e-09
2-propenylbenzene,C=CCc1ccccc1,6.571283042360924,6.571283042360924,0,0,0,0,0,0,0,0,0,118.07825032,2.4151000000000007,0.1111111111111111,0,0,0,1,0,0,0,0.0,0.364515300164033,0.9551105397752092,0.006320120735134142,0.29624965284419935,0.9346209742459619,147.88024049134322,466.5388570511959,499.17439251520375,2.170591952382101,0.41762419292201136
1-ethenyl-3-methylbenzene,Cc1cccc(C=C)c1,5.952243833954701,5.952243833954701,0,0,0,0,0,0,0,0,0,118.07825032,2.638020000000001,0.1111111111111111,0,0,0,1,0,0,0,0.0,0.35199172898152803,0.9503053513910814,0.004003376866606292,0.31131935230157654,0.7065141215438363,176.47954341674463,400.5060676946142,566.8762385378088,2.199893388768053,0.06699174839066702
1-ethenyl-4-methylbenzene,Cc1ccc(C=C)cc1,5.715672738988903,5.715672738988903,0,0,0,0,0,0,0,0,0,118.07825032,2.638020000000001,0.1111111111111111,0,0,0,1,0,0,0,0.0,0.5734236762953907,0.9852634799580541,0.008160072167384362,0.17104348880020304,0.8457764599250995,103.64815930251821,512.5197917065204,605.9754745975175,2.2739239439059196,0.060502046962325265
(1-methylethenyl)-benzene,CC(=C)c1ccccc1,5.64329351137975,5.64329351137975,0,0,0,0,0,0,0,0,0,118.07825032,2.7197000000000005,0.1111111111111111,0,0,0,1,0,0,0,0.0,0.40238679656239734,0.9636706444809037,0.005716704150507794,0.26709340869021797,0.8099042232120378,141.67327919883644,429.5942296072022,530.4259655585619,2.1589631777576432,0.16402644941327538
1-methyl-4-(1-methylethyl)-cyclohexane,CC1CCC(CC1)C(C)C,12.09274396022317,12.09274396022317,0,0,0,0,0,0,0,0,0,140.15650064,3.468700000000003,1.0,1,0,0,0,0,0,0,0.0,0.492682928651689,0.9770748461459225,0.004674167189827195,0.21289608974549487,0.8429832896387534,180.3494088686885,714.1114623301753,847.1241021114381,2.491580585156199,0.21498389505853557
$\alpha$-pinene,CC1=CCC2CC1C2(C)C,9.469744533346905,9.469744533346905,1,1,1,0,0,0,0,0,0,136.125200512,2.9987000000000013,0.8,3,0,0,0,0,0,0,0.0,0.0997375645287562,0.8208611354136218,0.003446177662427073,0.5711278283952373,0.9105026646732295,264.2065365927713,421.2030015552459,462.6049081431426,2.052624692299024,0.6747708169710087
$\beta$-pinene,CC1(C)C2CCC(=C)C1C2,8.790238442908054,8.790238442908054,1,1,0,0,0,0,0,0,0,136.125200512,2.9987000000000013,0.8,3,0,0,0,0,0,0,0.0,0.08753202038991817,0.8071677810392724,0.0033220097233813153,0.5903220928036976,0.8868315113944376,266.9563262120058,401.0442521751013,452.22147276262956,2.0276263716755536,0.6748175416115055
"1-methyl-4-(1-methylethyl)-1,3-cyclohexadiene",CC(C)C1=CC=C(C)CC1,7.903428349306148,7.903428349306148,0,0,0,0,0,0,0,0,0,136.125200512,3.308900000000002,0.6,1,0,0,0,0,0,0,0.0,0.48529338915585507,0.9756068228751381,0.005638457339548447,0.2195252312593678,0.9391528962365343,166.56202923612898,712.5705380778167,758.7375186013899,2.451746691646212,0.322760219722819
"1-methyl-4-(1-methylethyl)-1,4-cyclohexadiene",CC(C)C1=CCC(=CC1)C,7.863835245922166,7.863835245922166,0,0,0,0,0,0,0,0,0,136.125200512,3.308900000000002,0.6,1,0,0,0,0,0,0,0.0,0.4859218044188569,0.9757487344138246,0.005571277553096414,0.21889359810149647,0.9349907263624162,167.823397318047,716.8474615975367,766.6893813871648,2.4618227706690017,0.3140733838341268
1-methyl-4-(1-methylethenyl)-cyclohexene,CC(=C)C1CCC(=CC1)C,7.77480405873442,7.77480405873442,1,0,0,0,0,0,0,0,0,136.125200512,3.308900000000002,0.6,1,0,0,0,0,0,0,0.0,0.49875316187994734,0.9778268246367932,0.005237067733182762,0.20941514038083855,0.8699754641622939,166.1188108471489,690.109078598694,793.2511973348644,2.460420173558815,0.21818360301881431
($R$)-1-methyl-4-(1-methylethenyl)-cyclohexene,CC(=C)[C@@H]1CCC(=CC1)C,7.984277363628497,7.984277363628497,0,0,0,0,0,0,0,0,0,136.125200512,3.308900000000002,0.6,1,0,0,0,0,0,0,0.0,0.4987532612791729,0.9778268366137456,0.005237065531875956,0.20941508445657708,0.8699752383143012,166.1188375473067,690.1091946587037,793.2515366711895,2.460420533114707,0.21818322702131882
($S$)-1-methyl-4-(1-methylethenyl)-cyclohexene,CC(=C)[C@H]1CCC(=CC1)C,7.957577403480815,7.957577403480815,0,0,0,0,0,0,0,0,0,136.125200512,3.308900000000002,0.6,1,0,0,0,0,0,0,0.0,0.4845231166592129,0.9754047831477778,0.005710222346543333,0.22042120817298042,0.9456656855177594,165.60925794600897,710.5078215554289,751.3308692875117,2.443933734052065,0.3624930956439385
"3,7,7-trimethyl-bicyclo[4.1.0]hept-3-ene",CC1=CCC2C(C1)C2(C)C,9.263479658787404,9.263479658787404,0,0,0,0,0,0,0,0,0,136.125200512,2.9987000000000013,0.8,2,0,0,0,0,0,0,0.0,0.3933288265703259,0.9621924439859759,0.00463115712494079,0.27237052104861603,0.8577271672324515,185.20796079520142,583.2418976553345,679.9853379218789,2.30560766430458,0.30078764800552765
"7-methyl-3-methylene-1,6-octadiene",CC(C)=CCCC(=C)C=C,8.175796073980514,8.175796073980514,1,1,0,0,0,0,0,0,0,136.125200512,3.4750000000000023,0.4,0,0,0,0,0,0,0,0.0,0.46656278933485956,0.9730889136660985,0.00428574748195714,0.230429959206984,0.9386144016936412,219.00833066931213,892.0904814831438,950.4334046797605,2.7506221474489334,0.3230441305108405
1-methyl-4-(1-methylethylidene)-cyclohexene,CC(C)=C1CCC(=CC1)C,7.677398116574048,7.677398116574048,0,0,0,0,0,0,0,0,0,136.125200512,3.453000000000002,0.6,1,0,0,0,0,0,0,0.0,0.4318753556739528,0.9687610532317337,0.00444801636690831,0.24799601154321432,0.8452673202371822,190.0324213115932,647.7047534784383,766.2720869141045,2.42627100499518,0.22449220684625174
"2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene",CC(C)[C@H]1CC=C(C)C=C1,8.7063251831677,8.7063251831677,0,0,0,0,0,0,0,0,0,136.125200512,3.1648000000000023,0.6,1,0,0,0,0,0,0,0.0,0.32087783773024137,0.9432660068450363,0.004662214865437942,0.3320380103702286,0.961682926909786,206.27168731303223,597.425456719949,621.2291390465671,2.2868204698637733,0.4665524266985178
3-methylene-6-(1-methylethyl)-cyclohexene,CC(C)[C@@H]1CCC(=C)C=C1,8.622553707074063,8.622553707074063,0,0,0,0,0,0,0,0,0,136.125200512,3.1648000000000023,0.6,1,0,0,0,0,0,0,0.0,0.4832379807919479,0.9758980798050763,0.00488086958177198,0.21822680365336622,0.8373745294004912,171.5625700239435,658.3156786034998,786.1663514829063,2.435356495336619,0.18432254822058303
"3,7-dimethyl-1,3,6-octatriene",CC(C)=CC\C=C(/C)C=C,7.824046010856292,7.824046010856292,0,0,0,0,0,0,0,0,0,136.125200512,3.4750000000000023,0.4,0,0,0,0,0,0,0,0.0,0.5324745052883529,0.9809793089735748,0.004984062268996241,0.19411232667125397,0.9522967860674453,191.0683965550117,937.3635517055665,984.3187180925536,2.7845819015572992,0.2805291053156955
"($Z$)-3,7-dimethyl-1,3,6-octatriene",CC(C)=CC/C=C(/C)C=C,7.824046010856292,7.824046010856292,0,0,0,0,0,0,0,0,0,136.125200512,3.4750000000000023,0.4,0,0,0,0,0,0,0,0.0,0.5940670112118938,0.9867356376008687,0.005419749109464248,0.16233539813733625,0.953335784762064,175.9003535970511,1032.9977537893567,1083.5612911007793,2.900592360224266,0.2546691343307971
"($E$)-3,7-dimethyl-1,3,6-octatriene",CC(C)=CC\C=C(/C)C=C,8.111728083308073,8.111728083308073,0,0,0,0,0,0,0,0,0,136.125200512,3.4750000000000023,0.4,0,0,0,0,0,0,0,0.0,0.6200118399503838,0.988506801384835,0.005910691349396813,0.15117639900434943,0.9805712289982853,165.8978909630179,1076.058828634685,1097.3795649031495,2.9300983707292585,0.27021337110592825
"2,2-dimethyl-3-methylene-bicyclo[2.2.1]heptane",CC1(C)C2CCC(C2)C1=C,8.219689790346655,8.219689790346655,1,0,0,0,0,0,0,0,0,136.125200512,2.9987000000000013,0.8,2,0,0,0,0,0,0,0.0,0.05707660728322762,0.7554868271432167,0.0031937473021164888,0.6551638375346089,0.8702526354086003,272.48637825287113,361.94303653851983,415.9057057822992,1.9633594457031893,0.7304648887885798
4-methylene-1-(1-methylethyl)-bicyclo[3.1.0]hexane,CC(C)C12CCC(=C)C1C2,8.740336742730447,8.740336742730447,0,0,0,0,0,0,0,0,0,136.125200512,2.9987000000000013,0.8,2,0,0,0,0,0,0,0.0,0.33645191522848833,0.9498464722919278,0.004526214776331741,0.3127166114464979,0.8816425860907131,194.78584858609784,549.1601437063492,622.8829600228108,2.23971602409,0.3799413122209488
"tricyclo[3.3.1.1(3,7)]decane",C1C2CC3CC1CC(C2)C3,7.1308988302963465,7.1308988302963465,0,0,0,0,0,0,0,0,0,136.125200512,2.832600000000001,1.0,4,0,0,0,0,0,0,0.0,3.701301813322998e-13,0.0014464144778156462,0.0033329615827787443,0.9999989539420321,0.9999993669073034,300.03327133269494,300.03339523614585,300.03358518521736,1.8175288532936709,0.9999994115953121
biphenyl,c1ccc(cc1)c2ccccc2,3.6413980235878465,3.6413980235878465,1,1,0,0,0,0,0,0,0,154.07825032,3.353600000000002,0.0,0,0,0,2,0,0,0,0.0,0.576915991805175,0.985610383536687,0.005095664019670284,0.16903304962244672,0.9005836693526986,176.73529217708727,941.620104994108,1045.566488753793,2.648784992025062,0.14488839136970644
diphenylmethane,C(c1ccccc1)c2ccccc2,1.4241836742618421,1.4241836742618421,1,1,1,0,0,0,0,0,0,168.093900384,3.277400000000002,0.07692307692307693,0,0,0,2,0,0,0,0.0,0.4855574546851246,0.9758000863833645,0.0034509628091527705,0.21866456369109838,0.927739175253509,268.8348807448533,1140.5993103388194,1229.4396321327547,2.8004703283427084,0.28442341817568045
"1,2-diphenylethane",C(Cc1ccccc1)c2ccccc2,2.8302178350764176,2.8302178350764176,0,0,0,0,0,0,0,0,0,182.109550448,3.4718000000000018,0.14285714285714285,0,0,0,2,0,0,0,0.0,0.7274457353074365,0.9948907672792606,0.004514476189338308,0.10095722451852653,0.9226603031683254,204.3781525190768,1867.836690871282,2024.4034391176397,3.3523157713881013,0.07107551387535395
$o$-terphenyl,c1ccc(cc1)c2ccccc2c3ccccc3,1.83258146374831,1.83258146374831,0,0,0,0,0,0,0,0,0,230.109550448,5.0206000000000035,0.0,0,0,0,3,0,0,0,0.0,0.15478746185874653,0.8285256675977277,0.0005597522368678332,0.5599510854813478,0.5945293676268437,1062.129507429234,1127.7184753501974,1896.8255173864006,2.9786095344521364,0.31811334105134426
$m$-terphenyl,c1ccc(cc1)c2cccc(c2)c3ccccc3,-1.0296194171811581,-1.0296194171811581,0,0,0,0,0,0,0,0,0,230.109550448,5.0206000000000035,0.0,0,0,0,3,0,0,0,0.0,0.537436830179801,0.9820086849960682,0.0016434310668881008,0.18883575559806723,0.8812632617611401,536.2337852294867,2502.5087708691162,2839.683530966712,3.5723922248070434,0.15164215701361414
azulene,c1ccc2cccc2cc1,1.8971199848858813,1.8971199848858813,0,0,0,0,0,0,0,0,0,128.062600256,2.7914000000000003,0.0,2,0,0,0,0,0,0,0.0,0.36165782305188626,0.9516846645949456,0.003936820001245665,0.3070770248240756,0.6929229751770009,176.01083487630888,397.17055170686166,573.1813865825535,2.1146868781950348,1.6284861091179402e-12
naphthalene,c1ccc2ccccc2c1,3.876310275076617,3.876310275076617,1,1,0,0,0,0,0,0,0,128.062600256,2.839800000000001,0.0,0,0,0,2,0,0,0,0.0,0.39423761940783525,0.959786697778115,0.004506347061637328,0.2807302882985397,0.7192697117060665,159.61258683984457,408.9494582745801,568.5620451118058,2.1061483753354087,8.501668927230558e-12
naphthalene-d8,c1(c(c(c2c(c(c(c(c2c1[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H],3.3524072174927233,3.3524072174927233,0,0,0,0,0,0,0,0,0,136.11281422399998,2.839800000000001,0.0,0,0,0,2,0,0,0,0.0,0.3792032173143147,0.956273989838041,0.003712589033895423,0.29247231725281986,0.7075276827663811,190.57527679652972,461.0257998122054,651.6010765962237,2.187086563805176,4.864839827820899e-11
1-methylnaphthalene,Cc1cccc2ccccc12,3.6884461698856104,3.6884461698856104,1,0,0,0,0,0,0,0,0,142.07825032,3.148220000000002,0.09090909090909091,0,0,0,2,0,0,0,0.0,0.30003106773192545,0.9296157541306713,0.0024237841328234237,0.36853025611483153,0.6360081210591445,262.4029559588996,452.8540281582288,712.0255436425731,2.24020958768842,0.0297720107370602
2-methylnaphthalene,Cc1ccc2ccccc2c1,4.222094580877564,4.222094580877564,1,1,1,1,1,1,0,0,0,142.07825032,3.148220000000001,0.09090909090909091,0,0,0,2,0,0,0,0.0,0.4728997763441826,0.9738849257636711,0.004352862644560586,0.22704217971621218,0.7770677214529966,178.51877830880656,610.9929902469635,786.28023450067,2.35387351829668,0.026831726422233127
1-ethylnaphthalene,CCc1cccc2ccccc12,3.7538106108601585,3.7538106108601585,0,0,0,0,0,0,0,0,0,156.093900384,3.4022000000000023,0.16666666666666666,0,0,0,2,0,0,0,0.0,0.255384061549673,0.9136791271571378,0.001799562308602566,0.4064362835640671,0.6422146175831019,356.87267649087846,563.8985954912173,878.0531928927161,2.3993851045802774,0.12287165514371984
2-ethylnaphthalene,CCc1ccc2ccccc2c1,4.23269618446767,4.23269618446767,0,0,0,0,0,0,0,0,0,156.093900384,3.4022000000000014,0.16666666666666666,0,0,0,2,0,0,0,0.0,0.5076458467593896,0.9787972058763326,0.004004785695884541,0.20483171084742752,0.8401400753285808,209.7840281920549,860.4525564856875,1024.1774934366301,2.5890285518045095,0.10952158570183629
"1,3-dimethylnaphthalene",Cc1cc(C)c2ccccc2c1,3.959178345163767,3.959178345163767,0,0,0,0,0,0,0,0,0,156.093900384,3.456640000000002,0.16666666666666666,0,0,0,2,0,0,0,0.0,0.3217434986710848,0.9394055559526181,0.0020787405388137223,0.3428078199886236,0.6641285538979196,319.48602603233917,618.9467686778321,931.9683140336227,2.446656165989919,0.04381578234886003
"1,4-dimethylnaphthalene",Cc1ccc(C)c2ccccc12,3.470550019627545,3.470550019627545,0,0,0,0,0,0,0,0,0,156.093900384,3.456640000000002,0.16666666666666666,0,0,0,2,0,0,0,0.0,0.24611773204166865,0.8770136893180305,0.0012523078802891207,0.48046538766988944,0.5269210427421321,420.75998325625943,461.44279028456765,875.7342236384956,2.371959223638652,0.046134280720519866
"1,5-dimethylnaphthalene",Cc1cccc2c(C)cccc12,3.855358662774645,3.855358662774645,0,0,0,0,0,0,0,0,0,156.093900384,3.456640000000002,0.16666666666666666,0,0,0,2,0,0,0,0.0,0.2955506207986821,0.9279059296799731,0.001923897792607366,0.37281441182543495,0.634498318746353,329.79835061115585,561.2886528809407,884.6180301784558,2.3839161650675305,0.04554081903328145
"2,3-dimethylnaphthalene",Cc1cc2ccccc2cc1C,3.7184012677076765,3.7184012677076765,1,0,0,0,0,0,0,0,0,156.093900384,3.456640000000002,0.16666666666666666,0,0,0,2,0,0,0,0.0,0.45570404072486154,0.9713959281553662,0.0033093917727172054,0.2374656833379816,0.7691208381584693,232.40549653236607,752.7315432402888,978.6908713103887,2.507017004802694,0.04247787815391551
"2,6-dimethylnaphthalene",Cc1ccc2cc(C)ccc2c1,3.9548170795753856,3.9548170795753856,1,1,0,0,0,0,0,0,0,156.093900384,3.456640000000002,0.16666666666666666,0,0,0,2,0,0,0,0.0,0.5587403940890094,0.9838653319453128,0.004397439594207304,0.17891061621977414,0.8272413629318757,188.11886899403714,869.8181967506428,1051.4684537386622,2.598277931618296,0.0380659685704283
"1,4,5-trimethylnaphthalene",Cc1ccc(C)c2c(C)cccc12,3.5819693421872736,3.5819693421872736,0,0,0,0,0,0,0,0,0,170.109550448,3.7650600000000027,0.23076923076923078,0,0,0,2,0,0,0,0.0,0.2529714002119486,0.8945904445715077,0.001203728562650081,0.4468869392602027,0.5625030273560887,467.30055662856785,588.1979415731014,1045.679601650831,2.4840852578864507,0.057188993858097587
($E$)-stilbene,c1ccc(cc1)\C=C\c2ccccc2,3.882152285864917,3.882152285864917,0,0,0,0,0,0,0,0,0,180.093900384,3.857000000000003,0.0,0,0,0,2,0,0,0,0.0,0.7604738876268071,0.9961647018749145,0.004908701187471613,0.08749792419516512,0.9125020759392,185.89481027449017,1938.6677094582915,2124.5625194473146,3.4331843260027473,3.2825312789394167e-10
acenaphthene,C1Cc2cccc3cccc1c23,2.831560442987178,2.831560442987178,1,1,1,0,0,0,0,0,0,154.07825032,2.9384000000000015,0.16666666666666666,1,0,0,2,0,0,0,0.0,0.24939077206041022,0.887594312587899,0.0015580428408740216,0.4606260264700801,0.5478124145825521,351.60292144164885,418.15363071270167,763.3153604803682,2.2294984813431493,0.05718944130461792
acenaphthylene,c1cc2cccc3C=Cc(c1)c23,2.19595932408762,2.19595932408762,1,1,0,0,0,0,0,0,0,152.062600256,3.3236000000000017,0.0,1,0,0,2,0,0,0,0.0,0.25932652337080586,0.8959063241448966,0.001699659632889017,0.44424301722951104,0.5557569827910944,326.98133910872485,409.0602562204659,736.0415953140242,2.1991231974737713,6.792318458802786e-11
phenanthrene,c1ccc2c(c1)ccc3ccccc23,1.4873018033881436,1.4873018033881436,1,1,0,0,0,0,0,0,0,178.07825032,3.993000000000002,0.0,0,0,0,3,0,0,0,0.0,0.4388981683033246,0.9684855832092932,0.0024505793094325447,0.2490696190139521,0.7509303809972491,306.4297401462735,923.8678022149272,1230.29754234742,2.627300819708143,1.3734140031794759e-11
1-methylphenanthrene,Cc1cccc2c1ccc3ccccc23,1.6094379124341003,1.6094379124341003,0,0,0,0,0,0,0,0,0,192.093900384,4.301420000000003,0.06666666666666667,0,0,0,3,0,0,0,0.0,0.4464020137776316,0.969804514162567,0.00209946197711953,0.24388358761898563,0.7583015983901834,361.1885362318284,1123.035162057312,1480.9874652004296,2.7769446084102305,0.016144271866735324
"9,10-dihydrophenanthrene",C1Cc2ccccc2c3ccccc13,2.120263536200091,2.120263536200091,0,0,0,0,0,0,0,0,0,180.093900384,3.452200000000002,0.14285714285714285,1,0,0,2,0,0,0,0.0,0.4116477848540569,0.9642154147535837,0.002288676853560301,0.26512003687306346,0.7553291375280144,330.028739685558,940.2545588265091,1244.8276017839123,2.641349894605194,0.069652567441856
"2,3-benzindene",C1c2ccccc2c3ccccc13,2.28009062457939,2.28009062457939,1,1,1,0,0,0,0,0,0,166.07825032,3.2578000000000014,0.07692307692307693,1,0,0,2,0,0,0,0.0,0.49374705884237347,0.9766763497742348,0.003391040182781848,0.21471680835853674,0.7883332396276783,232.47534595150896,853.5337499125598,1082.7067882050426,2.5541169206722105,0.023184443382077362
benzo[$a$]fluorene,C1c2ccccc2c3ccc4ccccc4c13,0.9942522733438668,0.9942522733438668,0,0,0,0,0,0,0,0,0,216.093900384,4.411000000000003,0.058823529411764705,1,0,0,3,0,0,0,0.0,0.5777293770183496,0.9855451897814085,0.0023614936180808713,0.16941274715536575,0.8321759634317759,352.3939074237537,1731.0016178942658,2080.0908629418473,3.102432807231476,0.013331305831539929
anthracene,c1ccc2cc3ccccc3cc2c1,1.9391090910532844,1.9391090910532844,1,1,1,1,0,0,0,0,0,178.07825032,3.993000000000002,0.0,0,0,0,3,0,0,0,0.0,0.5740608531794312,0.9852127234168604,0.003597075546770313,0.17133560522417088,0.8286643947832633,230.37169612055874,1114.1923588571515,1344.5640549677146,2.746600352769345,1.5692410512447545e-11
9-methylanthracene,Cc1c2ccccc2cc3ccccc13,2.5806709557604797,2.5806709557604797,1,1,1,1,0,0,0,0,0,192.093900384,4.301420000000003,0.06666666666666667,0,0,0,3,0,0,0,0.0,0.4526762234092086,0.9708254954526045,0.0021424317294304503,0.23978710845081896,0.7629008562978986,356.09109304066845,1132.9307966382996,1485.030180901922,2.781081318311157,0.017819705362831065
"9,10-dimethylanthracene",Cc1c2ccccc2c(C)c3ccccc13,-0.587786664902119,-0.587786664902119,0,0,0,0,0,0,0,0,0,206.109550448,4.609840000000004,0.125,0,0,0,3,0,0,0,0.0,0.3656914797055965,0.953328039611541,0.0014277669591817902,0.3019364981091488,0.7056054776931816,494.20213372744143,1154.9174572452087,1636.7750729783895,2.822115851098952,0.03610682273866596
pyrene,c1cc2ccc3cccc4ccc(c1)c2c34,0.4211457746750585,0.4211457746750585,1,1,1,1,1,1,1,1,0,202.07825032,4.584000000000002,0.0,0,0,0,4,0,0,0,0.0,0.3162020169337255,0.9362069520021092,0.0013228088447241981,0.3514492040436574,0.6485507959673089,490.28308100142,904.7494738194839,1395.0325548056055,2.6262826479827037,1.3169291260458012e-11
chrysene,c1ccc2c(c1)ccc3c4ccccc4ccc23,-1.0586570862089255,-1.0586570862089255,1,1,1,1,1,1,1,1,0,228.093900384,5.146200000000003,0.0,0,0,0,4,0,0,0,0.0,0.5810560654965014,0.9858198244002553,0.002120566528746668,0.16780725198706378,0.832192748020714,392.4388774129007,1946.1899528012189,2338.6288301959303,3.2006147390616535,8.02863920933945e-12
naphthacene,c1ccc2cc3cc4ccccc4cc3cc2c1,-5.703782474656201,-5.703782474656201,0,0,0,0,0,0,0,0,0,228.093900384,5.146200000000003,0.0,0,0,0,4,0,0,0,0.0,0.6984525578526581,0.993553049479797,0.002944308056626557,0.11336815191841093,0.8866318480892852,301.1341989483072,2355.1162016698995,2656.250400597764,3.4110434984329663,2.282678616575493e-11
triphenylene,c1ccc2c(c1)c3ccccc3c4ccccc24,-4.605170185988091,-4.605170185988091,0,0,0,0,0,0,0,0,0,228.093900384,5.146200000000003,0.0,0,0,0,4,0,0,0,0.0,0.24999999997787467,0.8660267450833934,0.0005045928520324738,0.49999767679486584,0.5000023232562244,990.9025093047615,990.9117177279867,1981.8142269314967,2.9463492282766053,5.36275206041032e-11
benzo[$jk$]fluorene,c1ccc2c(c1)c3cccc4cccc2c34,0.3454875594551628,0.3454875594551628,1,1,1,1,1,1,0,0,0,202.07825032,4.487200000000002,0.0,1,0,0,3,0,0,0,0.0,0.34076687561011576,0.9453495737979523,0.0013839491551148784,0.3260585581149957,0.6739414419006406,486.9697990058734,1006.5343182568341,1493.5041172393546,2.717393330235562,1.7564880003428335e-11
benz[$a$]anthracene,c1ccc2cc3c(ccc4ccccc34)cc2c1,-1.163823701727305,-1.163823701727305,1,1,1,1,0,0,0,0,0,228.093900384,5.146200000000003,0.0,0,0,0,4,0,0,0,0.0,0.5670193073456496,0.984581582650701,0.0019610342934850084,0.17492600465637226,0.8250739953475179,420.73409837278064,1984.477746492223,2405.211844855647,3.2458572662533296,1.5410392673048332e-11
"7,12-dimethyl-benz[$a$]anthracene",Cc1c2ccccc2c(C)c3c4ccccc4ccc13,-8.536995818712418,-8.536995818712418,0,0,0,0,0,0,0,0,0,256.125200512,5.763040000000005,0.1,0,0,0,4,0,0,0,0.0,0.44331552256895135,0.9696583797127521,0.0011532141059822328,0.24446395777872865,0.7714065915176334,668.9187961853792,2110.7748285516013,2736.267555607673,3.2800512988213826,0.047275357233832874
20-methylcholanthrene,Cc1ccc2cc3c(ccc4ccccc34)c5CCc1c25,-0.6418538861723948,-0.6418538861723948,0,0,0,0,0,0,0,0,0,268.12520051200033,5.553220000000004,0.14285714285714285,1,0,0,4,0,0,0,0.0,0.5582091428234758,0.9837888164028666,0.0014061969308842048,0.17933088055504234,0.8236257311541375,585.7115124239737,2690.039056143066,3266.093996812781,3.491218500087682,0.02371944036635487
benzo[$b$]fluoranthene,c1ccc2c(c1)cc3c4ccccc4c5cccc2c35,-1.984455256278784,-1.984455256278784,1,1,0,0,0,0,0,0,0,252.093900384,5.640400000000003,0.0,1,0,0,4,0,0,0,0.0,0.4174819878044016,0.9645987491597185,0.0010665931580504065,0.2637219238506848,0.736278076159203,690.3082685295146,1927.2529052134082,2617.5611737170407,3.2208909752181536,1.1659908867807782e-11
benzo[$k$]fluoranthene,c1ccc2cc3c4cccc5cccc(c3cc2c1)c45,-1.6716339987770117,-1.6716339987770117,1,1,1,1,1,1,1,1,1,252.093900384,5.640400000000003,0.0,1,0,0,4,0,0,0,0.0,0.5264068208510746,0.980511534830632,0.0014403670936364472,0.19646152311350484,0.8035384768920745,557.8706153744511,2281.7216189545893,2839.5922343131974,3.3547147202601235,4.50086149158253e-12
benzo[$a$]pyrene,c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,-1.6246230760156666,-1.6246230760156666,1,1,1,1,1,1,1,1,1,252.093900384,5.737200000000003,0.0,0,0,0,5,0,0,0,0.0,0.47334895695860996,0.9738608645785067,0.001331809303159619,0.2271453641226329,0.7728546358819008,580.3042778334409,1974.4662325731592,2554.7705103950175,3.182024738180864,3.5139718495401135e-12
benzo[$e$]pyrene,c1ccc2c(c1)c3cccc4ccc5cccc2c5c34,-3.2705149995949516,-3.2705149995949516,0,0,0,0,0,0,0,0,0,252.093900384,5.737200000000003,0.0,0,0,0,5,0,0,0,0.0,0.2660061994975989,0.9042723160049412,0.0005867931972549696,0.4269561786730105,0.5730438213353071,976.5686173868708,1310.712059590778,2287.280676958624,3.0108376278159765,6.255941062970567e-12
perylene,c1cc2cccc3c4cccc5cccc(c(c1)c23)c45,-3.3160008886978147,-3.3160008886978147,1,1,1,1,0,0,0,0,0,252.093900384,5.737200000000003,0.0,0,0,0,5,0,0,0,0.0,0.32253563843418287,0.9387843070300199,0.0008184655606861457,0.34450547872880816,0.6554945212764955,800.8822273804333,1523.8477895117762,2324.7300168798797,3.0353855761441726,4.143407928180033e-12
"dibenz[$a,h$]anthracene",c1ccc2c(c1)ccc3cc4c(ccc5ccccc45)cc23,-5.916936730122402,-5.916936730122402,1,1,1,0,0,0,0,0,0,278.1095504480004,6.299400000000003,0.0,0,0,0,5,0,0,0,0.0,0.649888838987424,0.9908588954304709,0.0016003482600705807,0.13490236968380961,0.8650976303174562,540.5683574644574,3466.5395883199694,4007.1079457793544,3.794170016033951,1.3609221601185495e-12
"indeno[1,2,3-$cd$]pyrene",c1ccc2c(c1)c3ccc4ccc5cccc6cc2c3c4c56,-3.6592187590812433,-3.6592187590812433,1,0,0,0,0,0,0,0,0,276.09390038400034,6.2314000000000025,0.0,1,0,0,5,0,0,0,0.0,0.4086733599507085,0.9628549085001862,0.000904973025043091,0.27001930519334755,0.7299806948091351,806.6325455108195,2180.681805717631,2987.314351221034,3.287911790604696,1.9955581286639615e-12
benzo[$ghi$]perylene,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,-3.428472802747371,-3.428472802747371,1,1,0,0,0,0,0,0,0,276.09390038400034,6.3282000000000025,0.0,0,0,0,6,0,0,0,0.0,0.26702470064117223,0.9053491223552661,0.0005159477247977112,0.42466806643606914,0.575331933568124,1115.097336253776,1510.711911935414,2625.8092481781796,3.082558177009296,3.193515739737907e-12
benzo[$b$]triphenylene,c1ccc2cc3c4ccccc4c5ccccc5c3cc2c1,-5.666899399536397,-5.666899399536397,1,1,1,1,1,0,0,0,0,278.1095504480004,6.299400000000003,0.0,0,0,0,5,0,0,0,0.0,0.3544214914398777,0.949610244940401,0.0006470692069615508,0.3134332188907738,0.6865667811109082,1061.0407259755516,2324.180310047089,3385.2210360169465,3.487343942527315,1.5671571114678546e-12
"1,2,3,4-tetrahydronaphthalene",C1CCc2ccccc2C1,5.722166336752308,5.722166336752308,0,0,0,0,0,0,0,0,0,132.093900384,2.5654000000000003,0.4,1,0,0,1,0,0,0,0.0,0.3633104393328551,0.9542320049525178,0.004034922872470137,0.2990673514850757,0.7349574482969439,182.1490698896583,447.63099332307274,609.0570200497064,2.164544496030229,0.14774908607424345
indane,C1Cc2ccccc2C1,5.404666513274372,5.404666513274372,0,0,0,0,0,0,0,0,0,118.07825032,2.1753,0.3333333333333333,1,0,0,1,0,0,0,0.0,0.3477567031521256,0.9498800916896195,0.004981969705004257,0.3126144772906718,0.7166815107985394,143.85505196441716,329.7936067177054,460.16759431988623,1.9876758496032547,0.13705311462908806
carbon monoxide,[C-]#[O+],11.41951417964547,11.41951417964547,1,1,0,0,0,0,0,0,0,27.99491462,-0.03751,0.0,0,0,0,0,0,0,0,19.9,1.0,1.0,0.0,0.0,1.0,0.0,8.707262843649831,8.707262843649831,0.5575505812141848,0.0
carbon dioxide,O=C=O,7.962916386116128,7.962916386116128,0,0,0,0,0,0,0,0,0,43.98982924,-0.5835,0.0,0,0,0,0,0,2,0,34.14,1.0,1.0,0.0,0.0,1.0,0.0,63.164821806121054,63.164821806121054,1.1980277767603953,0.0
methanol,CO,-0.41146841729836736,-0.41146841729836736,1,1,1,1,0,0,0,0,0,32.026214748,-0.3915,1.0,0,0,0,0,0,1,1,20.23,0.5387695937070868,0.9815001991864032,0.240422882498166,0.19146111614907887,0.9630900012497211,4.005816714459647,20.150107249615843,20.92235120650068,0.8387042413654334,0.5648903957462832
ethanol,CCO,-0.41175557047567724,-0.41175557047567724,1,1,1,0,0,0,0,0,0,46.041864812,-0.0014000000000000123,1.0,0,0,0,0,0,1,1,20.23,0.46796630670280953,0.9739421621157053,0.06206789116961604,0.22679652742796863,0.8749299934142719,14.096338330930347,54.38050283624091,62.15411889587857,1.1907036059406044,0.4306863059193617
1-propanol,CCCO,-0.13402298621323339,-0.13402298621323339,1,1,1,1,0,0,0,0,0,60.057514876,0.3887,1.0,0,0,0,0,0,1,1,20.23,0.6371716407574931,0.9900259947079005,0.04732498057387162,0.14088481040421552,0.9346912547017351,19.75048364241238,131.0333192324057,140.18887902638943,1.555923812697542,0.38314784964323007
2-propanol,CC(C)O,0.4623345586137659,0.4623345586137659,1,1,1,1,1,1,1,0,0,60.057514876,0.38710000000000006,1.0,0,0,0,0,0,1,1,20.23,0.14990363356856856,0.8287181002059766,0.01041275863196968,0.5596662491083385,0.6057494654940566,58.17377381957741,62.96383327228252,103.94368771077406,1.3684594136552615,0.5265547005571971
1-butanol,CCCCO,0.008434891102438296,0.008434891102438296,1,1,0,0,0,0,0,0,0,74.07316494,0.7787999999999999,1.0,0,0,0,0,0,1,1,20.23,0.7305048403966236,0.9949927223974865,0.03531689743093095,0.09994739804536305,0.9470379556502896,26.81543466558483,254.08599845734102,268.29547532006916,1.9247421184167295,0.2633691212960663
2-butanol,CCC(C)O,-0.04505287348114986,-0.04505287348114986,0,0,0,0,0,0,0,0,0,74.07316494,0.7771999999999999,1.0,0,0,0,0,0,1,1,20.23,0.15410760249013017,0.8744522714718711,0.010710608919407272,0.48511155924970994,0.8274521855152918,77.25538218615895,131.77409116291756,159.25281662148961,1.5761550052366906,0.5569159579523998
2-methyl-1-propanol,CC(C)CO,0.3100492873868142,0.3100492873868142,1,0,0,0,0,0,0,0,0,74.07316494,0.6347,1.0,0,0,0,0,0,1,1,20.23,0.2964679377319063,0.9383000781303438,0.011485079339426385,0.3458221557109821,0.759100700514687,66.09451080662711,145.08147793577845,191.1228350038539,1.6473386552737497,0.36021593966707627
2-methyl-2-propanol,CC(C)(C)O,0.1823646851677757,0.1823646851677757,0,0,0,0,0,0,0,0,0,74.07316494,0.7771999999999999,1.0,0,0,0,0,0,1,1,20.23,0.0010131105322611314,0.3107624016090441,0.008959764854612355,0.9504876273503928,0.9578175003035313,106.90208011546875,107.72647660746406,112.47077504151434,1.485416817098459,0.6604029058415516
1-pentanol,CCCCCO,0.1594805311234104,0.1594805311234104,0,0,0,0,0,0,0,0,0,88.088815004,1.1689,1.0,0,0,0,0,0,1,1,20.23,0.6920962035613306,0.9931952489484526,0.020253887937761367,0.11646114144306403,0.9484211262053295,46.82662060339992,381.3405544438891,402.07935473732834,2.1700881645684587,0.2783965922994925
2-pentanol,CCCC(C)O,0.4079965052793955,0.4079965052793955,0,0,0,0,0,0,0,0,0,88.088815004,1.1673,1.0,0,0,0,0,0,1,1,20.23,0.39711678431580866,0.9623475552435982,0.011262845262395009,0.2718219691575161,0.9082019659593014,80.6369922342496,269.421471351906,296.65369758072006,1.9152671406076818,0.3913229236229608
3-pentanol,CCC(O)CC,0.47803580094299963,0.47803580094299963,0,0,0,0,0,0,0,0,0,88.088815004,1.1673,1.0,0,0,0,0,0,1,1,20.23,0.46862282997393895,0.9740261040657815,0.012759065733547261,0.22643574938254632,0.8760061471229827,68.65754636091498,265.613679918241,303.2098356736205,1.901548853656009,0.33855247980780884
2-methyl-1-butanol,CCC(C)CO,0.3566749439387322,0.3566749439387322,0,0,0,0,0,0,0,0,0,88.088815004,1.0248,1.0,0,0,0,0,0,1,1,20.23,0.29535963728050824,0.9370120182704679,0.0070639991591976104,0.3492971193936538,0.73727386689459,104.37060513160309,220.29875244629173,298.8017917604944,1.880537614774235,0.30624253074475694
3-methyl-1-butanol,CC(C)CCO,0.3566749439387322,0.3566749439387322,0,0,0,0,0,0,0,0,0,88.088815004,1.0248,1.0,0,0,0,0,0,1,1,20.23,0.48031881751124733,0.975583314729103,0.011614644641640812,0.21962967928350688,0.861023058040317,74.13253565704265,290.6247587299692,337.5342344390048,1.9958714176952552,0.35022657041766303
2-methyl-2-butanol,CCC(C)(C)O,0.335497187959406,0.335497187959406,0,0,0,0,0,0,0,0,0,88.088815004,1.1673,1.0,0,0,0,0,0,1,1,20.23,0.11552392677280918,0.8307609654813395,0.008706564160530948,0.5566293364821088,0.9708210611511903,111.50449744023793,194.47576229489906,200.3209139944817,1.6946433469431654,0.5032549681931555
"2,2-dimethyl-1-propanol",CC(C)(C)CO,1.6607312068216509,1.6607312068216509,0,0,0,0,0,0,0,0,0,88.088815004,1.0248,1.0,0,0,0,0,0,1,1,20.23,0.105530032228532,0.8153370274542723,0.00864617906691618,0.578986642041102,0.9936221889232791,114.9203805788946,197.21947245648448,198.48537467767082,1.7018644937353717,0.8520126389287364
1-hexanol,CCCCCCO,0.5295780511713319,0.5295780511713319,0,0,0,0,0,0,0,0,0,102.104465068,1.559,1.0,0,0,0,0,0,1,1,20.23,0.7432371759258535,0.9954855354260214,0.016088744310193043,0.09491337501936987,0.9605302353081867,59.702001398557975,604.1885818518573,629.015682841054,2.5153124976083103,0.24010421832058346
3-hexanol,CCCC(O)CC,1.3402408074504957,1.3402408074504957,0,0,0,0,0,0,0,0,0,102.104465068,1.5574,1.0,0,0,0,0,0,1,1,20.23,0.2534405803914448,0.9241947271385452,0.0049158219489574585,0.3819215970972445,0.76462457650893,155.54358649443978,311.4054032448673,407.2657521246054,2.0683188565955635,0.39102301105143683
2-methyl-1-pentanol,CCCC(C)CO,1.469675970058942,1.469675970058942,0,0,0,0,0,0,0,0,0,102.104465068,1.4149,1.0,0,0,0,0,0,1,1,20.23,0.3776021291088316,0.9586017490617501,0.0058330554991740695,0.2847502180785007,0.781587117367909,133.992744879348,367.7855066280997,470.56239599580755,2.1813112999216044,0.24825020017447555
2-methyl-2-pentanol,CCCC(C)(C)O,1.1711829815029449,1.1711829815029449,0,0,0,0,0,0,0,0,0,102.104465068,1.5574,1.0,0,0,0,0,0,1,1,20.23,0.21558129610838514,0.903441844052357,0.007459347790720636,0.4287106651522409,0.96988434924913,130.02267442948,294.15399995212493,303.2877066011577,1.886749725057478,0.522303927412189
4-methyl-2-pentanol,CC(C)CC(C)O,1.5296344045080732,1.5296344045080732,0,0,0,0,0,0,0,0,0,102.104465068,1.4133,1.0,0,0,0,0,0,1,1,20.23,0.35996345403433655,0.9538537408976802,0.00813775614826103,0.3002716120040343,0.942304103737505,115.79409441248342,363.38183828042065,385.6311745211787,2.057159916576835,0.38149444149006245
2-methyl-3-pentanol,CCC(O)C(C)C,1.2378743560016174,1.2378743560016174,0,0,0,0,0,0,0,0,0,102.104465068,1.4133,1.0,0,0,0,0,0,1,1,20.23,0.3332410234892345,0.948426388989219,0.006110607932447448,0.3169974521488627,0.7656436073902163,125.29745253735456,302.63080320422927,395.263279524766,2.0070531641690517,0.2993409830431169
"2,3-dimethyl-2-butanol",CC(C)C(C)(C)O,1.203972804325936,1.203972804325936,0,0,0,0,0,0,0,0,0,102.104465068,1.4133,1.0,0,0,0,0,0,1,1,20.23,0.08492035720828908,0.804791688141331,0.005150996678742262,0.5935573592321358,0.842486123977435,163.55788530291736,232.15152957257845,275.5553153523468,1.8124053813457917,0.6930007479677266
1-heptanol,CCCCCCCO,0.6788987276855845,0.6788987276855845,1,0,0,0,0,0,0,0,0,116.120115132,1.9491,1.0,0,0,0,0,0,1,1,20.23,0.758090936347972,0.9960627797802762,0.01214880779727723,0.08865065558916496,0.9543790994112822,78.55742846019639,845.7192710831105,886.146052029849,2.791029730576152,0.18201377278645445
2-methyl-1-hexanol,CCCCC(C)CO,0.37106368139083185,0.37106368139083185,0,0,0,0,0,0,0,0,0,116.120115132,1.8050000000000002,1.0,0,0,0,0,0,1,1,20.23,0.6956245491041902,0.9934052954352474,0.010454148114713449,0.11465565403070589,0.9368818965488636,89.61819617136194,732.2941577030988,781.6291043733554,2.626724710665425,0.19700283719487935
1-octanol,CCCCCCCCO,1.0140675756339501,1.0140675756339501,1,0,0,0,0,0,0,0,0,130.135765196,2.3392000000000013,1.0,0,0,0,0,0,1,1,20.23,0.8186226317918355,0.9978987962982956,0.011786966034160528,0.0647919157489017,0.9673636962189747,82.07062728571532,1225.3402981600402,1266.6800531686165,3.143690341299011,0.15464958067595125
2-octanol,CCCCCCC(C)O,1.3093333199837622,1.3093333199837622,0,0,0,0,0,0,0,0,0,130.135765196,2.3376000000000006,1.0,0,0,0,0,0,1,1,20.23,0.7214693136210915,0.9946191224546028,0.008390046712952412,0.10359923381780378,0.937790879879569,111.77421437139597,1011.791641505222,1078.90966228543,2.9079260587831195,0.180108784581295
6-methyl-1-heptanol,CC(C)CCCCCO,2.2072749131897207,2.2072749131897207,0,0,0,0,0,0,0,0,0,130.135765196,2.1951000000000005,1.0,0,0,0,0,0,1,1,20.23,0.5530075443412762,0.9829949524361534,0.0063386397630244675,0.18363257740674616,0.9592204956092076,151.3290755541403,790.4803869936478,824.0862143918309,2.6038162687803634,0.3399710539512431
2-ethyl-1-hexanol,CCCCC(CC)CO,0.9675840262617057,0.9675840262617057,0,0,0,0,0,0,0,0,0,130.135765196,2.1951000000000005,1.0,0,0,0,0,0,1,1,20.23,0.40276971687704444,0.9632669505492375,0.004525058349223137,0.26854567950271113,0.9150967210087649,202.22871184984146,689.1149075654669,753.0514444482054,2.512643630201366,0.34218790801237847
1-nonanol,CCCCCCCCCO,1.3918824711079658,1.3918824711079658,1,0,0,0,0,0,0,0,0,144.15141526,2.7293000000000016,1.0,0,0,0,0,0,1,1,20.23,0.8276000172103021,0.9980836689994902,0.009269580354503499,0.0618788306007503,0.9941690731978573,107.25070986788025,1723.1311224532083,1733.2375034666509,3.5144769727126963,0.15482933839069457
1-decanol,CCCCCCCCCCO,1.7995479360454034,1.7995479360454034,1,0,0,0,0,0,0,0,0,158.167065324,3.119400000000002,1.0,0,0,0,0,0,1,1,20.23,0.6398392217931664,0.990150054085053,0.0038472836041917886,0.14001025103672507,0.945957171425561,245.87664148151129,1661.2267357085054,1756.133137830152,3.4017124670247303,0.23379117932000856
1-dodecanol,CCCCCCCCCCCCO,1.664789440544128,1.664789440544128,1,0,0,0,0,0,0,0,0,186.198365452,3.8996000000000035,1.0,0,0,0,0,0,1,1,20.23,0.671795942965808,0.9921149368994553,0.003033575249480122,0.12533136870309114,0.9437031016484253,311.086102713342,2342.373845016988,2482.108876113067,3.712166086428421,0.19346619668547055
1-tetradecanol,CCCCCCCCCCCCCCO,-1.3246610685169722,-1.3246610685169722,1,1,1,1,1,1,1,1,1,214.22966558,4.679800000000005,1.0,0,0,0,0,0,1,1,20.23,0.5922798261134671,0.9867152454295374,0.0017515981373424025,0.16245930086310081,0.9367089681978833,534.7739006043345,3083.403079989609,3291.7407483796273,4.01435836562695,0.21112982324969776
1-pentadecanol,CCCCCCCCCCCCCCCO,-3.246119917510235,-3.246119917510235,1,1,1,1,1,1,1,1,1,228.245315644,5.069900000000006,1.0,0,0,0,0,0,1,1,20.23,0.7471769483224251,0.9955961314930823,0.0022249261661275443,0.09374616235350178,0.9768911582458475,439.0667758409773,4575.338770467977,4683.570663781699,4.607427347859718,0.16139839917898105
1-hexadecanol,CCCCCCCCCCCCCCCCO,1.0460342049485727,1.0460342049485727,1,0,0,0,0,0,0,0,0,242.260965708,5.460000000000006,1.0,0,0,0,0,0,1,1,20.23,0.8184847768879672,0.9978948080037057,0.0025935224914866817,0.06485331263125788,0.9679217492909994,373.2073858885869,5570.040004764452,5754.638749304367,4.9116825492336815,0.10538589361177964
1-heptadecanol,CCCCCCCCCCCCCCCCCO,-2.4849066497880004,-2.4849066497880004,0,0,0,0,0,0,0,0,0,256.276615772,5.8501000000000065,1.0,0,0,0,0,0,1,1,20.23,0.8757090025067936,0.9990586061482372,0.002710581147186167,0.04338088843190453,0.9770301067765755,360.4504177234549,8118.11198078193,8308.96809062032,5.720799628134735,0.06861825592677159
1-octadecanol,CCCCCCCCCCCCCCCCCCO,1.828247778309028,1.828247778309028,1,1,1,1,0,0,0,0,0,270.2922658360004,6.240200000000008,1.0,0,0,0,0,0,1,1,20.23,0.8050570466881523,0.9975355981090966,0.001656236730791029,0.07016217289342472,0.9722088017824324,586.9986963265205,8133.803097437116,8366.31295923749,5.619982105174639,0.10402845562378399
cyclopentanol,OC1CCCC1,-1.4586150226995167,-1.4586150226995167,0,0,0,0,0,0,0,0,0,86.07316494,0.9213,1.0,1,0,0,0,0,1,1,20.23,0.10257879955848127,0.8261766563385381,0.008114250632877202,0.5634111576116265,0.8005725288801552,98.66253399129762,140.19337969445183,175.11640062213354,1.5501843310434014,0.5827353999729799
cyclohexanol,OC1CCCCC1,-1.1817034560923834,-1.1817034560923834,0,0,0,0,0,0,0,0,0,100.088815004,1.3114,1.0,1,0,0,0,0,1,1,20.23,0.26564583903896266,0.926118294925438,0.006085121600091638,0.37723322203167553,0.7188951851912768,118.13982241216853,225.1396339220861,313.1744913024881,1.810246883218091,0.3794285688843461
cycloheptanol,OC1CCCCCC1,-1.4350845252893227,-1.4350845252893227,0,0,0,0,0,0,0,0,0,114.104465068,1.7015,1.0,1,0,0,0,0,1,1,20.23,0.08201719245590566,0.7735338054402766,0.003383997361286929,0.6337550408802161,0.7080447186662722,209.233236043956,233.75985703343264,330.14843677354276,1.8399425807444918,0.5228938809092307
2-methylcyclohexanol,CC1CCCCC1O,-0.2623642644674911,-0.2623642644674911,0,0,0,0,0,0,0,0,0,114.104465068,1.5574,1.0,1,0,0,0,0,1,1,20.23,0.14532040773884367,0.8592609675327333,0.003882935120964847,0.511537476314992,0.7170863781951786,184.67637389135518,258.8840861591617,361.0221781241226,1.8769819549987232,0.40718866330383136
3-methylcyclohexanol,CC1CCCC(O)C1,-0.9932517730102834,-0.9932517730102834,0,0,0,0,0,0,0,0,0,114.104465068,1.5574,1.0,1,0,0,0,0,1,1,20.23,0.0742016528492094,0.7750027176937666,0.003715976565935012,0.6319579001541764,0.7531978532738606,202.69176619103393,241.57780626546239,320.736185340169,1.8302361155830622,0.5849932031508048
cyclododecanol,OC1CCCCCCCCCCC1,-1.2237754316221157,-1.2237754316221157,0,0,0,0,0,0,0,0,0,184.182715388,3.652000000000003,1.0,1,0,0,0,0,1,1,20.23,0.18720567610601435,0.8514564755599672,0.0008673144527745168,0.5244252761137652,0.5722032207761104,659.7413647906442,719.8473281263808,1258.0273965428098,2.6748598297993804,0.2949775585267199
2-propen-1-ol,OCC=C,-0.8251686458562943,-0.8251686458562943,0,0,0,0,0,0,0,0,0,58.041864812,0.16469999999999996,0.3333333333333333,0,0,0,0,0,1,1,20.23,0.5642991169251114,0.9838978010909663,0.047008102071147494,0.17873196974341643,0.9738286196298103,20.716186715130625,112.87301058534985,115.90644217075611,1.4655585658882846,0.46782121388356895
2-propyn-1-ol,OCC#C,-1.7661128220342799,-1.7661128220342799,0,0,0,0,0,0,0,0,0,56.026214748,-0.3881000000000001,0.3333333333333333,0,0,0,0,0,1,1,20.23,0.6800550358543334,0.9926364409184044,0.06252953507719579,0.12113173061111165,0.9055343293431118,14.481705776721114,108.25967450566976,119.55336313334797,1.469991955890557,0.1717136423663078
2-methyl-3-buten-2-ol,CC(C)(O)C=C,0.6006548434532261,0.6006548434532261,0,0,0,0,0,0,0,0,0,86.07316494,0.9433,0.6,0,0,0,0,0,1,1,20.23,0.10810781966546279,0.8181688175809013,0.009237225587210882,0.5749780743108992,0.9948686881184466,107.70211019809472,186.35398786081285,187.3151603688084,1.6716208220276316,0.606759121523763
2-methyl-3-butyn-2-ol,CC(C)(O)C#C,-0.916290731874155,-0.916290731874155,0,0,0,0,0,0,0,0,0,84.057514876,0.3905,0.6,0,0,0,0,0,1,1,20.23,0.11255213149179663,0.8268393285464323,0.009275821699337107,0.5624381963992889,0.9750941097954772,105.12212733295229,182.24929926125037,186.9043176760411,1.6790204669445439,0.5482419843448548
1-octen-3-ol,CCCCCC(O)C=C,2.0402208285265546,2.0402208285265546,0,0,0,0,0,0,0,0,0,128.120115132,2.1136,0.75,0,0,0,0,0,1,1,20.23,0.5390253696150635,0.981799444854134,0.00572205444732447,0.18992064154302568,0.9409132034943497,164.43625487246175,814.6573331135792,865.8156034883098,2.6822736368939895,0.2897159718298076
bicyclo[2.2.1]heptan-2-ol,OC1CC2CCC1C2,-0.7884573603642702,-0.7884573603642702,0,0,0,0,0,0,0,0,0,112.088815004,1.1673,1.0,2,0,0,0,0,1,1,20.23,0.15524137191669032,0.8729164619427882,0.006458523562338621,0.4878697064476178,0.901783165653544,139.62682909637164,258.0876047203631,286.1969645810818,1.7459937770521816,0.7137417111206347
"3,7-dimethyl-1,6-octadien-3-ol",CC(C)=CCCC(C)(O)C=C,1.082910560071633,1.082910560071633,0,0,0,0,0,0,0,0,0,154.135765196,2.6698000000000013,0.6,0,0,0,0,0,1,1,20.23,0.5660011957783165,0.9839332398276687,0.004531498549259281,0.17853677369726187,0.9829861873013828,216.92298400096843,1194.332644000394,1215.0045030431468,2.9176759995578165,0.31797067834349557
"tricyclo[3.3.1.1(3,7)]decan-1-ol",OC12CC3CC(CC(C3)C1)C2,-1.791759469228055,-1.791759469228055,0,0,0,0,0,0,0,0,0,152.120115132,1.9475,1.0,4,0,0,0,0,1,1,20.23,0.04886598666633095,0.7132288737390503,0.0033156670538585795,0.7009312189258843,0.9986084179043966,301.1787376969212,429.0857856479178,429.6837258275516,1.9518399393566703,0.9145672538994591
hydroxybenzene,Oc1ccccc1,-2.662401854731745,-2.662401854731745,1,1,1,0,0,0,0,0,0,94.041864812,1.3921999999999999,0.0,0,0,0,1,0,1,1,20.23,0.3483064252368721,0.947761974602431,0.0075904324074827665,0.3189784310853966,0.6810215689147375,89.72105044284116,191.5551792306102,281.27622967341364,1.7287878723873022,3.368374509989643e-13
(hydroxymethyl)-benzene,OCc1ccccc1,-1.5562164810724926,-1.5562164810724926,1,1,1,1,1,1,0,0,0,108.057514876,1.1789,0.14285714285714285,0,0,0,1,0,1,1,20.23,0.4069014483331266,0.9645927273419195,0.007590163589078523,0.26374394847859073,0.8260742683529821,108.83484376300127,340.88237645433765,412.6534253802448,1.9968194675365558,0.18329207143972495
1-hydroxy-2-methylbenzene,Cc1ccccc1O,-2.0174345939379283,-2.0174345939379283,1,1,0,0,0,0,0,0,0,108.057514876,1.70062,0.14285714285714285,0,0,0,1,0,1,1,20.23,0.2684305319994747,0.9106815741746055,0.0037803135993481458,0.4131090297474293,0.5953321269242763,157.4822065097805,226.9478762338265,381.2122107475199,1.881502402939004,0.05325406491112388
1-hydroxy-3-methylbenzene,Cc1cccc(O)c1,-2.421222659930513,-2.421222659930513,1,1,0,0,0,0,0,0,0,108.057514876,1.7006199999999998,0.14285714285714285,0,0,0,1,0,1,1,20.23,0.33339974235993375,0.9436991706043938,0.004932404104144113,0.3308048902307511,0.6769810812103012,137.2517472040692,280.88108418046687,414.9024130457383,1.9625625514154694,0.05094283611995473
1-hydroxy-4-methylbenzene,Cc1ccc(O)cc1,-2.490824430643138,-2.490824430643138,1,1,0,0,0,0,0,0,0,108.057514876,1.7006199999999998,0.14285714285714285,0,0,0,1,0,1,1,20.23,0.49317173375409146,0.9766750096065638,0.008540232016601734,0.21472290425108012,0.792749657163593,92.82530680929183,342.70787462489005,432.30277241755823,2.0031369354284263,0.05029792138797034
"1-hydroxy-2,3-dimethylbenzene",Cc1cccc(O)c1C,-2.569618670799101,-2.569618670799101,1,1,0,0,0,0,0,0,0,122.07316494,2.0090399999999997,0.25,0,0,0,1,0,1,1,20.23,0.2519316307565848,0.8960215233990475,0.0025273170964533256,0.4440106187983008,0.5690602118811784,225.16375672833493,288.57808729568774,507.11344998399534,2.0440435295288286,0.08204472337301878
"1-hydroxy-2,4-dimethylbenzene",Cc1ccc(O)c(C)c1,-1.0209957408527606,-1.0209957408527606,1,1,1,1,1,1,1,1,1,122.07316494,2.0090399999999997,0.25,0,0,0,1,0,1,1,20.23,0.35211168126470804,0.9498958329688343,0.004076679385083341,0.3125666433073823,0.6991935330992293,171.51055235238604,383.65920238371393,548.7167489709393,2.1255447821826645,0.07285167749563799
"1-hydroxy-2,5-dimethylbenzene",Cc1ccc(C)c(O)c1,-2.030016026521069,-2.030016026521069,1,1,1,0,0,0,0,0,0,122.07316494,2.0090399999999997,0.25,0,0,0,1,0,1,1,20.23,0.3589087946645641,0.9517987108747771,0.004193075319237677,0.30672335088335295,0.7050471898288246,168.14560582637134,386.5065588535292,548.1995594470314,2.1245483092592203,0.07035014386928581
"1-hydroxy-2,6-dimethylbenzene",Cc1cccc(C)c1O,-0.947993767415919,-0.947993767415919,1,0,0,0,0,0,0,0,0,122.07316494,2.00904,0.25,0,0,0,1,0,1,1,20.23,0.2545157129036593,0.8990960458084395,0.0026075917582328387,0.437751413945893,0.5750392189718976,220.525017827791,289.68617798943484,503.76768824109007,2.0371476301178992,0.07529614947964534
"1-hydroxy-3,4-dimethylbenzene",Cc1ccc(O)cc1C,-3.527094111523961,-3.527094111523961,1,1,0,0,0,0,0,0,0,122.07316494,2.0090399999999997,0.25,0,0,0,1,0,1,1,20.23,0.35312301218643527,0.9501816597117356,0.004081340501096058,0.3116966691311464,0.7000188217960527,171.51688804402872,385.19837321774224,550.2685945349739,2.1285246849531885,0.07717856374775353
"1-hydroxy-3,5-dimethylbenzene",Cc1cc(C)cc(O)c1,-3.097932516620784,-3.097932516620784,1,1,0,0,0,0,0,0,0,122.07316494,2.0090399999999997,0.25,0,0,0,1,0,1,1,20.23,0.2415290183479743,0.8650987367933611,0.0018084039990161045,0.5016016104425214,0.5099261284708937,281.9757801621366,286.65541518853377,562.1508669267884,2.1512827896219813,0.07166664687977431
4-methylbenzenemethanol,Cc1ccc(CO)cc1,-2.1972245773362196,-2.1972245773362196,0,0,0,0,0,0,0,0,0,122.07316494,1.48732,0.25,0,0,0,1,0,1,1,20.23,0.5704498686879463,0.9850220428645412,0.007767769951047389,0.17242846363337416,0.8484775903262188,109.23052506360749,537.4962505790073,633.4831428751738,2.2890150143335304,0.07389784723892662
"2,3,5-trimethylphenol",Cc1cc(C)c(C)c(O)c1,-2.4849066497880004,-2.4849066497880004,0,0,0,0,0,0,0,0,0,136.088815004,2.3174600000000005,0.3333333333333333,0,0,0,1,0,1,1,20.23,0.25856973898864316,0.9044746793841109,0.002018328848071508,0.42652731958575624,0.5880087369516624,291.33445598495933,401.63243390971854,683.0382078876065,2.2475845391686673,0.08529635034737373
"2,4,6-trimethylphenol",Cc1cc(C)c(O)c(C)c1,-0.5873291036314616,-0.5873291036314616,0,0,0,0,0,0,0,0,0,136.088815004,2.3174600000000005,0.3333333333333333,0,0,0,1,0,1,1,20.23,0.2571946946551585,0.9029157723820602,0.001997287571500551,0.42981752870690093,0.5843984821949137,292.5960640489334,397.82625022490635,680.744838232177,2.2436298788042546,0.08244951630952882
"3,4,5-trimethylphenol",Cc1cc(O)cc(C)c1C,-3.5819733421712736,-3.5819733421712736,0,0,0,0,0,0,0,0,0,136.088815004,2.3174600000000005,0.3333333333333333,0,0,0,1,0,1,1,20.23,0.25651675278489616,0.9022122032785613,0.0019722973764203255,0.4312924069065487,0.5829430311672841,295.56548527449365,399.4919389612061,685.3018521574297,2.251137816278881,0.0889762059260235
1-hydroxy-2-ethylbenzene,CCc1ccccc1O,-1.2323519712352404,-1.2323519712352404,0,0,0,0,0,0,0,0,0,122.07316494,1.9545999999999997,0.25,0,0,0,1,0,1,1,20.23,0.2660188678321327,0.9245362548590359,0.0036250489164819356,0.38109410052010506,0.6974792241129315,192.40546546605677,352.14088747425495,504.8765257805564,2.0724464213331086,0.19620026466270601
1-hydroxy-3-ethylbenzene,CCc1cccc(O)c1,-2.180911963678181,-2.180911963678181,1,0,0,0,0,0,0,0,0,122.07316494,1.9546,0.25,0,0,0,1,0,1,1,20.23,0.3586290357835549,0.9544608790610275,0.00455614113335972,0.2983361029812693,0.7723168820160371,169.5111848843293,438.8216795368165,568.1886408999983,2.194360527549325,0.18275321264414388
1-hydroxy-4-ethylbenzene,CCc1ccc(O)cc1,-2.571201983151722,-2.571201983151722,0,0,0,0,0,0,0,0,0,122.07316494,1.9546,0.25,0,0,0,1,0,1,1,20.23,0.5329860630820072,0.981558599615289,0.0076911071079357,0.19116149068594493,0.8816277964767444,114.62950445288676,528.6658785688688,599.6474710547695,2.2554522051071904,0.18293644617248847
1-hydroxy-4-propylbenzene,CCCc1ccc(O)cc1,-1.341195227160816,-1.341195227160816,1,0,0,0,0,0,0,0,0,136.088815004,2.3447000000000005,0.3333333333333333,0,0,0,1,0,1,1,20.23,0.6504485162829834,0.9909108443571809,0.007650881611674065,0.13452025325332478,0.9243405652794876,120.81490894710574,830.1658562897287,898.1168710676634,2.605469155936384,0.1538038618289742
2-(1-methylethyl)-phenol,CC(C)c1ccccc1O,-0.9555114450274365,-0.9555114450274365,0,0,0,0,0,0,0,0,0,136.088815004,2.5156000000000014,0.3333333333333333,0,0,0,1,0,1,1,20.23,0.2531171481804295,0.925171278968452,0.0035800324844979517,0.37954987099441734,0.8052291002617775,224.92228876372877,477.1809610566327,592.6027274740849,2.180176183547932,0.37300055962728684
"2,3,6-trimethylphenol",Cc1ccc(C)c(O)c1C,-0.916290731874155,-0.916290731874155,0,0,0,0,0,0,0,0,0,136.088815004,2.3174600000000005,0.3333333333333333,0,0,0,1,0,1,1,20.23,0.28814652945333524,0.9256565971542318,0.0025638634413096455,0.37836472370564417,0.6368859869422673,248.40870097860594,418.1362869623302,656.5324022433447,2.2039342725904363,0.08747971168700766
4-(1-methylpropyl)-phenol,CCC(C)c1ccc(O)cc1,-1.3697744340807905,-1.3697744340807905,0,0,0,0,0,0,0,0,0,150.104465068,2.9057000000000013,0.4,0,0,0,1,0,1,1,20.23,0.5630706819605299,0.9837691757018823,0.005502655411755804,0.17943859378305188,0.9747315247033917,177.1383907887431,962.2365517742088,987.1811133501759,2.660468341814088,0.3362926068653995
4-{\it tert}-butylphenol,CC(C)(C)c1ccc(O)cc1,-1.6561588346599159,-1.6561588346599159,1,1,1,1,0,0,0,0,0,150.104465068,2.689700000000001,0.4,0,0,0,1,0,1,1,20.23,0.4717492834924847,0.9742807070065046,0.004529429987236184,0.22533775528061337,0.9012710257650071,198.98111424721552,795.8538182921222,883.0349534609684,2.5000714843231266,0.31225618374982844
2-methyl-5-(1-methylethyl)-phenol,CC(C)c1ccc(C)c(O)c1,-0.8754687373538999,-0.8754687373538999,0,0,0,0,0,0,0,0,0,150.104465068,2.824020000000001,0.4,0,0,0,1,0,1,1,20.23,0.4280750383586207,0.9680902379206416,0.0039002444391650283,0.25060185801936025,0.8746044240759807,224.24348979091621,782.6133045917829,894.8197414146557,2.5158688719707243,0.27435041704826557
5-methyl-2-(1-methylethyl)-phenol,CC(C)c1ccc(C)cc1O,-1.0986122886681098,-1.0986122886681098,0,0,0,0,0,0,0,0,0,150.104465068,2.824020000000002,0.4,0,0,0,1,0,1,1,20.23,0.3453300803034902,0.9522966319200266,0.003236171727649708,0.30517392554701245,0.828409568403499,255.98442793551536,694.882267821432,838.8148740973633,2.440661557520662,0.2780056556771386
"4-(1,1-dimethylpropyl)phenol",CCC(C)(C)c1ccc(O)cc1,-1.589235205116581,-1.589235205116581,0,0,0,0,0,0,0,0,0,164.120115132,3.0798000000000014,0.45454545454545453,0,0,0,1,0,1,1,20.23,0.3683167547783149,0.9542724658872271,0.003409857639206795,0.2989382224632891,0.9814518573485973,287.8278101888452,944.9749736874566,962.8337514591052,2.5853252129090047,0.5588396159082587
1-hydroxy-4-octylbenzene,CCCCCCCCc1ccc(O)cc1,-0.47775572251371823,-0.47775572251371823,0,0,0,0,0,0,0,0,0,206.167065324,4.295200000000005,0.5714285714285714,0,0,0,1,0,1,1,20.23,0.7644188490953469,0.9962794494953051,0.003424816926961496,0.08618154392520319,0.9603275118536039,280.402582775602,3124.547349348072,3253.626820830257,4.016942088221891,0.13900308441309686
1-hydroxy-4-nonylbenzene,CCCCCCCCCc1ccc(O)cc1,0.9019375687206727,0.9019375687206727,0,0,0,0,0,0,0,0,0,220.182715388,4.685300000000005,0.6,0,0,0,1,0,1,1,20.23,0.6736805984615513,0.9921969157991705,0.0022263351458169777,0.12468071333856627,0.950169283979269,426.786275087345,3252.4614156701864,3423.0336325428398,4.014407889137265,0.19609725369642828
"4-(1,1,3,3-tetramethylbutyl)-phenol",CC(C)(C)CC(C)(C)c1ccc(O)cc1,-0.8329091229351039,-0.8329091229351039,0,0,0,0,0,0,0,0,0,206.167065324,4.106000000000003,0.5714285714285714,0,0,0,1,0,1,1,20.23,0.3053777655122546,0.9411170029939839,0.0017249072710762575,0.3380810356639686,0.9037602573763619,523.9471550331282,1400.6186852639803,1549.767954313471,2.9016206669007047,0.5039820897385697
"2,6-bis(1,1-dimethylethyl)-4-methylphenol",Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,5.843044541989709,5.843044541989709,0,0,0,0,0,0,0,0,0,220.182715388,4.295620000000003,0.6,0,0,0,1,0,1,1,20.23,0.243412923774182,0.9189233320045003,0.0010700459039166797,0.394436192428822,0.7378701610151586,689.5686982346634,1289.9733243653652,1748.2389077647827,2.908357255984179,0.2743264955204921
2-phenylethanol,OCCc1ccccc1,-3.8213781002667653,-3.8213781002667653,0,0,0,0,0,0,0,0,0,122.07316494,1.2214,0.25,0,0,0,1,0,1,1,20.23,0.47198077806450106,0.9743953599922079,0.00611912874871058,0.22484146064650876,0.8257755929877608,134.94986409000919,495.630582198299,600.2000863273819,2.2443901638839354,0.15482006994562125
3-phenyl-1-propanol,OCCCc1ccccc1,-4.532078930899051,-4.532078930899051,1,0,0,0,0,0,0,0,0,136.088815004,1.6115,0.3333333333333333,0,0,0,1,0,1,1,20.23,0.4354857673458739,0.9692507183290885,0.004781566543073495,0.24607528323370045,0.8755035205064529,183.09972529289468,651.4447610955334,744.0801159984964,2.407384433470554,0.2846266763575869
4-phenyl-1-butanol,OCCCCc1ccccc1,-1.9021075263969205,-1.9021075263969205,0,0,0,0,0,0,0,0,0,150.104465068,2.0016,0.4,0,0,0,1,0,1,1,20.23,0.6300008599014443,0.9894564971951971,0.005251998076958183,0.14483038409881768,0.951079555833106,181.0890906464204,1189.185079980911,1250.35289917386,2.9534001268822383,0.20495332998929286
1-naphthalenol,Oc1cccc2ccccc12,-4.526089360756854,-4.526089360756854,1,0,0,0,0,0,0,0,0,144.057514876,2.5454000000000008,0.0,0,0,0,2,0,1,1,20.23,0.310006226668953,0.9335023399903225,0.0025168343598816517,0.35857130564588147,0.6414286945905052,254.85534718330328,455.8968609011836,710.7522079164745,2.220328026969385,1.3695634866363598e-09
2-naphthalenol,Oc1ccc2ccccc2c1,-5.293292198621286,-5.293292198621286,1,0,0,0,0,0,0,0,0,144.057514876,2.5454,0.0,0,0,0,2,0,1,1,20.23,0.4776706940957259,0.9744698996863443,0.0044027225647132184,0.22451818323976747,0.7754818167657114,176.13688016161066,608.3736553368686,784.5105354941811,2.3326921205396123,7.192661758646085e-12
$o$-hydroxybiphenyl,Oc1ccccc1c2ccccc2,-0.5014176666371705,-0.5014176666371705,1,1,1,0,0,0,0,0,0,170.07316494,3.0592000000000015,0.0,0,0,0,2,0,1,1,20.23,0.45559345155515185,0.9722779506782953,0.00323548940780229,0.23382811341841314,0.8585261755980873,265.346619132109,974.2499086229758,1134.7934824983877,2.6409928093646706,0.17879383934713056
$p$-hydroxybiphenyl,Oc1ccc(cc1)c2ccccc2,1.83258146374831,1.83258146374831,0,0,0,0,0,0,0,0,0,170.07316494,3.0592000000000015,0.0,0,0,0,2,0,1,1,20.23,0.6671765548645079,0.9919037911104998,0.005206908454166493,0.12699161067022555,0.9255643412270426,177.75698370237703,1295.562160765407,1399.7537535292788,2.9051229234165916,0.1294151012641967
"1,2-ethanediol",OCCO,-6.442707322270367,-6.442707322270367,1,1,1,1,1,1,1,0,0,62.036779432,-1.0290000000000001,1.0,0,0,0,0,0,2,2,40.46,0.3331606634734832,0.9494192741077498,0.024569233033453586,0.314011213100286,0.8296189044806026,33.76657722082694,89.2114346026728,107.53303007062642,1.3626897627934522,0.6136362425155542
"1,2-propanediol",CC(O)CO,-7.267162742636399,-7.267162742636399,1,0,0,0,0,0,0,0,0,76.052429496,-0.6405000000000001,1.0,0,0,0,0,0,2,2,40.46,0.30134581075381783,0.9393842150984281,0.011728797517064758,0.3428662952579477,0.7503857331486717,63.97806186498672,140.02025139820535,186.59769930682242,1.602030736569094,0.37524060338644377
"1,3-propanediol",OCCCO,-9.39818684686343,-9.39818684686343,0,0,0,0,0,0,0,0,0,76.052429496,-0.6389,1.0,0,0,0,0,0,2,2,40.46,0.5703790139670984,0.9848704462382756,0.024167408882979264,0.17329225062425613,0.933773008999662,38.637696474664445,208.196488694648,222.9626329825982,1.7569604159155754,0.522504670831247
"1,2,3-propanetriol",OCC(O)CO,-12.38368321353971,-12.38368321353971,1,1,1,1,1,1,1,1,1,92.047344116,-1.6681000000000001,1.0,0,0,0,0,0,3,3,60.69,0.34439743735954415,0.9508281177570902,0.008413561619911919,0.3097190508872662,0.7572639007889619,90.00515298976198,220.06283775208576,290.6025726603518,1.8058742631815667,0.3003547028393203
"1,2-butanediol",CCC(O)CO,-6.739319120660861,-6.739319120660861,1,0,0,0,0,0,0,0,0,90.06807956,-0.25039999999999996,1.0,0,0,0,0,0,2,2,40.46,0.3187359292201256,0.945353048407445,0.010425478446958122,0.326048483920338,0.880693615775777,84.4751269935952,228.17681634515534,259.08762395667094,1.7810196700447578,0.46837116349607744
"1,3-butanediol",CC(O)CCO,-8.85366542803745,-8.85366542803745,0,0,0,0,0,0,0,0,0,90.06807956,-0.25039999999999996,1.0,0,0,0,0,0,2,2,40.46,0.5200351153607995,0.9802174391943238,0.013061899312957977,0.19792365169257087,0.8647326238555624,66.20267107691679,289.2408713007684,334.48590156242415,1.9564643170495666,0.26260425137446547
"1,4-butanediol",OCCCCO,-8.733800543356763,-8.733800543356763,1,1,1,0,0,0,0,0,0,90.06807956,-0.24880000000000008,1.0,0,0,0,0,0,2,2,40.46,0.476697553918068,0.9747158102248882,0.01270049021179275,0.22344818034085612,0.9220715227487667,72.60125454784401,299.5931729329063,324.9131607923384,1.9666156765023135,0.4668731338700704
"2,3-butanediol",C[C@@H](O)[C@H](C)O,-6.416005538198334,-6.416005538198334,1,0,0,0,0,0,0,0,0,90.06807956,-0.252,1.0,0,0,0,0,0,2,2,40.46,0.14457650856440546,0.867355998404051,0.007634628586213677,0.4976882277415368,0.8286779865742805,108.5420171022695,180.72836602784068,218.0923940974516,1.6777563553562724,0.4965260833642911
"2($R$),3($S$)-1,2,3,4-butanetetrol",OCC(O)C(O)CO,-23.121161109744783,-23.121161109744783,0,0,0,0,0,0,0,0,0,122.0579088,-2.3071999999999995,1.0,0,0,0,0,0,4,4,80.92,0.3457866138307859,0.9524162604324078,0.0055828843156056195,0.3048003721519185,0.8355517844296773,149.6631019371281,410.2727007974913,491.02007612554047,2.0743586482152705,0.3470475516452869
"1,2-pentanediol",CCCC(O)CO,-7.24422751560335,-7.24422751560335,0,0,0,0,0,0,0,0,0,104.083729624,0.13970000000000005,1.0,0,0,0,0,0,2,2,40.46,0.34822752538542084,0.9529361172855465,0.006810107888264882,0.3031711667898967,0.8525671985327056,125.1914378628042,352.058919682626,412.9397897180777,2.067277803244527,0.3701921949577545
"1,4-pentanediol",CC(O)CCCO,-10.043249494911286,-10.043249494911286,0,0,0,0,0,0,0,0,0,104.083729624,0.13970000000000005,1.0,0,0,0,0,0,2,2,40.46,0.35576101852435554,0.9535409986268298,0.007830427726842996,0.30126328010188685,0.9206800576630988,117.57723712932992,359.3236368650336,390.2806777167315,2.040386611189453,0.44042695041187807
"1,5-pentanediol",OCCCCCO,-11.156250521031495,-11.156250521031495,0,0,0,0,0,0,0,0,0,104.083729624,0.14130000000000004,1.0,0,0,0,0,0,2,2,40.46,0.6733858010596481,0.9920218909235669,0.013828750222306101,0.12606572860389545,0.9801633847720134,70.87866719806586,551.0829558386306,562.235811294678,2.3843472649271145,0.3355188590132158
"2,4-pentanediol",CC(O)CC(C)O,-8.242756345714477,-8.242756345714477,0,0,0,0,0,0,0,0,0,104.083729624,0.1381,1.0,0,0,0,0,0,2,2,40.46,0.2854393202696575,0.9357230653102919,0.007409747784731899,0.35273551713190315,0.8806376473712287,118.84853208982634,296.7166236735123,336.93383942786716,1.9006861590524156,0.44929749889194914
"2,2-bis(hydroxymethyl)1,3-propanediol",OCC(CO)(CO)CO,-25.013725278094803,-25.013725278094803,0,0,0,0,0,0,0,0,0,136.073558864,-2.058,1.0,0,0,0,0,0,4,4,80.92,0.042899798142356844,0.708325699367422,0.0025046900122793468,0.7058857581901284,0.8021163120313732,320.24574222716774,363.90355056549697,453.679279559725,2.044181161953849,0.7545517226955357
"(2R,3R,4S)-pentane-1,2,3,4,5-pentol",OCC(O)C(O)C(O)CO,-26.689412576070104,-26.689412576070104,0,0,0,0,0,0,0,0,0,152.068473484,-2.9463000000000004,1.0,0,0,0,0,0,5,5,101.15,0.421558095703254,0.9670078459073299,0.00430611230818271,0.254746591642883,0.8781909446896111,203.9405574770599,703.0467009441882,800.5624576243767,2.3688709998951794,0.3008070871894865
"(2R,3S,4S)-pentane-1,2,3,4,5-pentol",OCC(O)C(O)C(O)CO,-26.85449232642955,-26.85449232642955,0,0,0,0,0,0,0,0,0,152.068473484,-2.9463000000000004,1.0,0,0,0,0,0,5,5,101.15,0.4115239026937279,0.9638780437233154,0.005028335062407241,0.2663439821511168,0.9570752187983,190.33640497698147,683.9510882407318,714.6262642757569,2.2850983427516915,0.42296792092508656
"(2R,4R)-pentane-1,2,3,4,5-pentol",OC[C@@H](O)[C@H](O)[C@H](O)CO,-27.230543549331422,-27.230543549331422,0,0,0,0,0,0,0,0,0,152.068473484,-2.9463000000000004,1.0,0,0,0,0,0,5,5,101.15,0.2637483097224184,0.9284536642188168,0.002680804484150096,0.3714482378456689,0.7799058674941729,290.9223227972289,610.8308060647277,783.210938042201,2.353152398247582,0.35673762011609117
"1,2-hexanediol",CCCC[C@H](O)CO,-7.438383530044308,-7.438383530044308,0,0,0,0,0,0,0,0,0,118.099379688,0.5298,1.0,0,0,0,0,0,2,2,40.46,0.577396808372593,0.985456546771328,0.008915271690035975,0.16992761525287603,0.9379551268301445,105.20768849685608,580.7183880073007,619.132377867437,2.349824033692586,0.28911780064935855
"2,5-hexanediol",CC(O)CCC(C)O,-9.546812608597396,-9.546812608597396,0,0,0,0,0,0,0,0,0,118.099379688,0.5282,1.0,0,0,0,0,0,2,2,40.46,0.548419911389101,0.9824711340891079,0.008252266332770717,0.18641478128534236,0.9645543256250094,116.88356709897391,604.783319554612,627.0080424580815,2.388768158207562,0.3077397551457688
"(2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol",OCC(O)C(O)C(O)C(O)CO,-34.12326095094902,-34.12326095094902,0,0,0,0,0,0,0,0,0,182.079038168,-3.5854000000000004,1.0,0,0,0,0,0,6,6,121.38000000000001,0.3757704659858025,0.9580177679149119,0.0027872753064331684,0.2867088355097028,0.9150720554303621,328.30343429597025,1047.827137562677,1145.0760968434117,2.630561215091282,0.3764362000416769
"(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol",OCC(O)C(O)C(O)C(O)CO,-35.1265630598128,-35.1265630598128,0,0,0,0,0,0,0,0,0,182.079038168,-3.5854000000000004,1.0,0,0,0,0,0,6,6,121.38000000000001,0.30820905707138047,0.9421734661798332,0.0026228155508127115,0.335125587842347,0.8945051179042669,341.04766445627234,910.3121109598655,1017.6712158926858,2.4955392384386537,0.40248451631076865
"(2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol",OCC(O)C(O)C(O)C(O)CO,-34.433415879252856,-34.433415879252856,0,0,0,0,0,0,0,0,0,182.079038168,-3.5854000000000004,1.0,0,0,0,0,0,6,6,121.38000000000001,0.5138295144354986,0.9791060862360591,0.0035498631968059226,0.20335012145436984,0.9373702860758206,264.0581436826193,1217.212244153828,1298.5393949807492,2.7621784235384057,0.26669641909510716
"1,4-cyclohexanedimethanol",OCC1CCC(CO)CC1,-11.918390573078392,-11.918390573078392,0,0,0,0,0,0,0,0,0,144.115029752,0.7773999999999999,1.0,1,0,0,0,0,2,2,40.46,0.5326718532889451,0.9815290739854601,0.005093738548027546,0.1913130338509256,0.8801953374563235,172.79947314868812,795.0179217737003,903.2289628700177,2.5469684465704723,0.25461656557035744
"2-butene-1,4-diol",OC\C=C/CO,-5.8289456176102075,-5.8289456176102075,0,0,0,0,0,0,0,0,0,88.052429496,-0.47280000000000005,0.5,0,0,0,0,0,2,2,40.46,0.6162781507099351,0.9883850396849814,0.01856950574184361,0.15197043570022992,0.9631828252850255,51.86906095807584,328.74413005585086,341.31020760110493,2.0240806769351587,0.44450168407658625
"2-butyne-1,4-diol",OCC#CCO,-10.435842921032343,-10.435842921032343,1,1,1,1,1,0,0,0,0,86.036779432,-1.0256,0.5,0,0,0,0,0,2,2,40.46,0.6836053876713521,0.9928230841148876,0.01926759763201078,0.11959232269925578,0.901436632395062,46.78510780697611,352.6464665613766,391.20494318543115,2.142876208095315,0.16840460679629227
"1,2-dihydroxybenzene",Oc1ccccc1O,-6.347316920535187,-6.347316920535187,1,1,1,1,1,0,0,0,0,110.036779432,1.0977999999999999,0.0,0,0,0,1,0,2,2,40.46,0.27735134487375473,0.9145307374816134,0.00394794169224392,0.40451641524335746,0.5954835847570137,150.8339360550572,222.0407616611562,372.874697716075,1.8401962090107447,1.7137760622355443e-12
"1,3-dihydroxybenzene",Oc1cccc(O)c1,-10.74987359757106,-10.74987359757106,1,1,0,0,0,0,0,0,0,110.036779432,1.0977999999999999,0.0,0,0,0,1,0,2,2,40.46,0.33863094318427556,0.944636972137343,0.0050048445591607815,0.3281173431429566,0.6718826568583831,134.24645838971773,274.89515266925054,409.14161105842015,1.9276114617756321,2.0718453651047837e-12
"1,4-dihydroxybenzene",Oc1ccc(O)cc1,-12.033759479093192,-12.033759479093192,1,1,0,0,0,0,0,0,0,110.036779432,1.0977999999999999,0.0,0,0,0,1,0,2,2,40.46,0.49792265606716063,0.9771552549528713,0.008679294923803841,0.21252672236212808,0.7874732776409866,90.73009784254039,336.181383379225,426.9114812204357,1.9690266396449108,5.777670124372405e-12
"1,2,3-benzenetriol",Oc1cccc(O)c1O,-11.05089000537367,-11.05089000537367,0,0,0,0,0,0,0,0,0,126.031694052,0.8033999999999997,0.0,0,0,0,1,0,3,3,60.69,0.26458261166931507,0.9026954488085144,0.002685862937429999,0.4302800561266984,0.5697199439665174,212.1180258407605,280.85863631267637,492.97666210748366,1.9771366891136588,9.280903593795375e-11
methyl hydroperoxide,COO,-1.2530686509551392,-1.2530686509551392,1,0,0,0,0,0,0,0,0,48.021129368,0.10580000000000006,1.0,0,0,0,0,0,2,1,29.46,0.4910699406863192,0.9769092919958857,0.07341675868886267,0.21365447622761682,0.8696471870006822,11.845349788407477,48.214646865405356,55.441617688309194,1.0964100553593819,0.3793731926876664
ethyl hydroperoxide,CCOO,-1.59524673658108,-1.59524673658108,1,0,0,0,0,0,0,0,0,62.036779432,0.4959,1.0,0,0,0,0,0,2,1,29.46,0.3700508073283099,0.9574760091972955,0.028107168073298935,0.28851289713220885,0.877051582956323,31.203840268401102,94.8566867330598,108.15405681536025,1.3735930770885907,0.37236918910093164
hydroxymethyl hydroperoxide,OCOO,-9.49638117290677,-9.49638117290677,1,0,0,0,0,0,0,0,0,64.01604398799999,-0.5742,1.0,0,0,0,0,0,3,2,49.69,0.7111748899513046,0.9941509285903309,0.06822068809502381,0.10799968140222765,0.9394490186814699,13.770735020627793,119.78649690150372,127.5071818901102,1.4276875710507546,0.29534186619464603
bis-(hydroxymethyl)-peroxide,OCOOCO,-9.94611747451154,-9.94611747451154,1,1,1,0,0,0,0,0,0,94.026608672,-1.1658000000000002,1.0,0,0,0,0,0,4,2,58.92,0.24514594327973038,0.9192147609936052,0.008214493028615991,0.39375655317907937,0.7316747120367781,89.07119520193366,165.51125454033223,226.2087944512871,1.598626245718909,0.26398606772944067
1-methyl-1-phenylethylhydroperoxide,CC(C)(OO)c1ccccc1,-5.3471075307174685,-5.3471075307174685,0,0,0,0,0,0,0,0,0,152.083729624,2.4113000000000007,0.3333333333333333,0,0,0,1,0,2,1,29.46,0.24690574763017525,0.9187000090662679,0.003569643431694654,0.394956065077673,0.9549791729801235,267.52788934068866,646.8657785048695,677.3611370876808,2.286787175559997,0.4522860756088946
peroxyacetyl radical,CC(=O)O[O],6.917805614835639,6.917805614835639,0,0,0,0,0,0,0,0,0,75.00821895600001,-0.10500000000000004,0.5,0,0,0,0,0,2,0,46.2,0.3971781993512689,0.9613101867887832,0.016410561126142975,0.2754681919498418,0.7442869715376609,45.354145163992506,122.54227652147196,164.64385540473126,1.4885109559818788,0.21058878115661117
methanal,C=O,-3.2225298783145586,-3.2225298783145586,1,1,1,1,1,1,1,1,0,30.010564684,-0.1849,0.0,0,0,0,0,0,1,0,17.07,0.6934804237224805,0.9933054473478475,0.5052132543573462,0.1155174803615989,0.8844825196384012,1.7507112333454165,13.404668089898548,15.155379323243963,0.7104518757964442,3.3600629842716093e-16
ethanal,CC=O,2.089903404557924,2.089903404557924,1,1,0,0,0,0,0,0,0,44.026214748,0.2052,0.5,0,0,0,0,0,1,0,17.07,0.5872888970391168,0.9864854283975496,0.09831087535405822,0.16384901452038958,0.8940930486246826,9.094548750630924,49.62723054587261,55.50566646526389,1.1386296545917989,0.35403567964665195
propanal,CCC=O,2.4425197969293015,2.4425197969293015,1,1,0,0,0,0,0,0,0,58.041864812,0.5952999999999999,0.6666666666666666,0,0,0,0,0,1,0,17.07,0.5943959867738905,0.986677650234069,0.04922211172325552,0.16268747502059397,0.9627783844828812,19.559875648894725,115.75461156763951,120.22975737018918,1.4832171907979428,0.4512072406688836
butanal,CCCC=O,2.5555633309420034,2.5555633309420034,0,0,0,0,0,0,0,0,0,72.057514876,0.9854,0.75,0,0,0,0,0,1,0,17.07,0.6039344528707883,0.9877894030035014,0.025928995148681157,0.15579504264894417,0.8873195887991284,34.22113289431738,194.90402936920285,219.6548254197567,1.764058689084066,0.27511058077058437
2-methylpropanal,CC(C)C=O,3.357227439014962,3.357227439014962,1,1,0,0,0,0,0,0,0,72.057514876,0.8412999999999999,0.75,0,0,0,0,0,1,0,17.07,0.24815526408025268,0.9204214516723132,0.011035261380125675,0.39092755249717537,0.7318108637701244,66.31568012408874,124.14201772964904,169.63675161926045,1.580172509940036,0.39685115548482724
pentanal,CCCCC=O,2.817107524908552,2.817107524908552,0,0,0,0,0,0,0,0,0,86.07316494,1.3755,0.8,0,0,0,0,0,1,0,17.07,0.6547131862851827,0.9912035660548915,0.01810538711074396,0.13234610171843555,0.901184645431978,49.774392556191415,338.9288972241417,376.0926231290569,2.107028807491958,0.22273407260334593
2-methylbutanal,CCC(C)C=O,3.7722610630529876,3.7722610630529876,0,0,0,0,0,0,0,0,0,86.07316494,1.2314,0.8,0,0,0,0,0,1,0,17.07,0.43026627962311165,0.9684935599488048,0.011716778196259034,0.24903860009583043,0.838014948012025,71.52264333889914,240.67371169074315,287.1950103774159,1.865318232967597,0.3336694626287732
3-methylbutanal,CC(C)CC=O,3.778448510440363,3.778448510440363,0,0,0,0,0,0,0,0,0,86.07316494,1.2314,0.8,0,0,0,0,0,1,0,17.07,0.4466054063993521,0.9709871524396156,0.012011367134613173,0.23913165787324528,0.8576340645166075,71.40186915485768,256.0793322054533,298.5881074462551,1.9063774899351666,0.40777713837108787
hexanal,CCCCCC=O,3.210542895372382,3.210542895372382,1,0,0,0,0,0,0,0,0,100.088815004,1.7656,0.8333333333333334,0,0,0,0,0,1,0,17.07,0.38271364257037904,0.9602108068337926,0.0067759813749442175,0.2792762188937632,0.8408644121940799,124.09485293205994,373.6334800734358,444.34450388797933,2.1685923287329305,0.3954500975856053
heptanal,CCCCCCC=O,3.258028975537183,3.258028975537183,0,0,0,0,0,0,0,0,0,114.104465068,2.1557000000000004,0.8571428571428571,0,0,0,0,0,1,0,17.07,0.6392819393949859,0.9902403895612972,0.008227467157412705,0.13936990665667542,0.9056852563011553,110.08068935105497,715.3513964410968,789.8454694543803,2.659489917684521,0.19910657426718098
octanal,CCCCCCCC=O,3.1317492519807577,3.1317492519807577,1,1,1,1,0,0,0,0,0,128.120115132,2.5458000000000007,0.875,0,0,0,0,0,1,0,17.07,0.6463205754511891,0.9906477699476789,0.007183891497950734,0.13644411272638576,0.9261605938725025,128.921851636637,875.1007008588958,944.8692879491743,2.756826612352622,0.23538190574569415
nonanal,CCCCCCCCC=O,4.217656452748074,4.217656452748074,1,1,0,0,0,0,0,0,0,142.135765196,2.935900000000001,0.8888888888888888,0,0,0,0,0,1,0,17.07,0.7287069370683243,0.9948125559675901,0.007057374239779871,0.10172501407830117,0.9814344223166037,139.065095454994,1341.6884023945145,1367.068824861021,3.1639347765795365,0.27514547865339806
2-ethylhexanal,CCCCC(CC)C=O,4.422848629194137,4.422848629194137,0,0,0,0,0,0,0,0,0,128.120115132,2.401700000000001,0.875,0,0,0,0,0,1,0,17.07,0.33767487672056234,0.9504717667835781,0.0035798580658855227,0.3108109080249654,0.8212436279252758,229.40675658383427,606.1525904758331,738.0910729343112,2.477249302581449,0.33596133314855564
decanal,CCCCCCCCCC=O,4.385025023678072,4.385025023678072,1,1,1,0,0,0,0,0,0,156.15141526,3.3260000000000023,0.9,0,0,0,0,0,1,0,17.07,0.6626431751893621,0.9916255739255344,0.0038842474646568546,0.12914612319715382,0.9317721453297058,239.88485641246885,1730.737414009192,1857.4685052393081,3.4997715749094507,0.17900778652467103
propenal,C=CC=O,1.9753357073602087,1.9753357073602087,1,1,1,1,1,0,0,0,0,56.026214748,0.37129999999999996,0.0,0,0,0,0,0,1,0,17.07,0.752746212281998,0.9958844415625621,0.08435014646277587,0.09063210829294416,0.9093678917087372,10.78086914893557,108.17111544031627,118.95198458905183,1.4566117401868321,4.588570719369492e-12
2-methylpropenal,CC(=C)C=O,2.9780059211990473,2.9780059211990473,0,0,0,0,0,0,0,0,0,70.041864812,0.7614000000000001,0.25,0,0,0,0,0,1,0,17.07,0.36129194471832526,0.9528591616228689,0.013493566967153226,0.30341294980828276,0.7148160828248981,52.9745829671978,124.80378279774126,174.59565585671538,1.585461920370938,0.12052595279930194
($E$)-2-butenal,C/C=C/C=O,1.4724004910989634,1.4724004910989634,1,1,0,0,0,0,0,0,0,70.041864812,0.7614000000000001,0.25,0,0,0,0,0,1,0,17.07,0.672719008779281,0.9922315386720353,0.03321171442491961,0.12440487797721274,0.8903231703970377,26.80750409346544,191.85213974726537,215.48595625306407,1.7598334815040184,0.10209171792945855
($E$)-2-hexenal,CCC/C=C/C=O,1.7877753844034665,1.7877753844034665,0,0,0,0,0,0,0,0,0,98.07316494,1.5416,0.5,0,0,0,0,0,1,0,17.07,0.5725799703501021,0.9852618826686477,0.010459774157158453,0.17105268942706503,0.8900865369458585,85.09615251460298,442.80472848943725,497.4850310721775,2.2855703089715087,0.22840295439839903
"($E$,$E$)-2,4-hexadienal",C/C=C/C=C/C=O,0.0,0.0,0,0,0,0,0,0,0,0,0,96.057514876,1.3176,0.16666666666666666,0,0,0,0,0,1,0,17.07,0.8958665575046757,0.9993515139285177,0.04224170439955474,0.03600766041802377,0.9689743955444937,22.938809153607625,617.2886123698717,637.0535849123237,2.5775139056859278,0.042360758017883075
($Z$)-4-heptenal,CC/C=C/CCC=O,2.4304184645039304,2.4304184645039304,0,0,0,0,0,0,0,0,0,112.088815004,1.9317,0.5714285714285714,0,0,0,0,0,1,0,17.07,0.5669391910380428,0.9842247568974929,0.00819736520994156,0.17692266081559732,0.9675785653601872,118.03531263761825,645.5274747579385,667.157684004334,2.5253417931651017,0.3126807477234497
($E$)-2-octenal,CCCCC\C=C\C=O,2.0402208285265546,2.0402208285265546,0,0,0,0,0,0,0,0,0,126.104465068,2.3218000000000005,0.625,0,0,0,0,0,1,0,17.07,0.7148109700920497,0.994198093695875,0.009124776206684518,0.10756463401828825,0.9779081488977492,107.17064470922205,974.3262526785055,996.3371854265853,2.8692109411043565,0.2731544996054659
($E$)-2-nonenal,CCCCCC\C=C\C=O,2.8473122684357177,2.8473122684357177,0,0,0,0,0,0,0,0,0,140.120115132,2.711900000000001,0.6666666666666666,0,0,0,0,0,1,0,17.07,0.8182664663380578,0.9978649135386045,0.009591318688863868,0.06531167069209877,0.9865752334181928,102.86127126227903,1553.7863544126396,1574.9294141808398,3.3945169858692257,0.17470612558265455
"3,7-dimethyl-6-octenal",C[C@H](CCC=C(C)C)CC=O,3.6888794541139363,3.6888794541139363,0,0,0,0,0,0,0,0,0,154.135765196,2.9579000000000013,0.7,0,0,0,0,0,1,0,17.07,0.4598900249139516,0.9728772040704909,0.002966053039973501,0.23132216884679316,0.8594973080560855,289.77813156832974,1076.6954384793905,1252.7036773559412,2.9137389348967333,0.24527143064728368
benzaldehyde,O=Cc1ccccc1,1.1158116392586186,1.1158116392586186,1,0,0,0,0,0,0,0,0,106.041864812,1.4990999999999999,0.0,0,0,0,1,0,1,0,17.07,0.46447270922079226,0.9725671828950749,0.007905955386593019,0.23262217167660088,0.7673778284220739,97.06326318554734,320.19388171835993,417.2571448627345,1.982873850837412,3.9336075920483086e-10
4-methylbenzaldehyde,Cc1ccc(C=O)cc1,0.5804566574327445,0.5804566574327445,0,0,0,0,0,0,0,0,0,120.057514876,1.80752,0.125,0,0,0,1,0,1,0,17.07,0.5785470017699429,0.9856413341601682,0.008165026535607429,0.16885248116318452,0.8364739546673682,102.44595666891357,507.50438444378625,606.718692927624,2.250129610058775,0.04202196314631173
3-hydroxybenzaldehyde,Oc1cccc(C=O)c1,-8.255744088916106,-8.255744088916106,0,0,0,0,0,0,0,0,0,122.036779432,1.2047,0.0,0,0,0,1,0,2,1,37.3,0.45954836149277756,0.9718235532371106,0.005598811559617301,0.23570952754098995,0.7642904724892663,136.50941174764387,442.63311666812035,579.1425283982416,2.1776796699724237,8.372349771028882e-11
4-hydroxybenzaldehyde,Oc1ccc(C=O)cc1,-9.852194258148577,-9.852194258148577,0,0,0,0,0,0,0,0,0,122.036779432,1.2047,0.0,0,0,0,1,0,2,1,37.3,0.5834928053189893,0.9860267700991169,0.008297974308448941,0.16658694020811857,0.8334130597962649,100.43572428847958,502.46702525145776,602.9027495372945,2.2219020008581736,6.458882878763427e-12
3-phenyl-2-propenal,O=C/C=C/c1ccccc1,-0.6830458269011855,-0.6830458269011855,0,0,0,0,0,0,0,0,0,132.057514876,1.8987,0.0,0,0,0,1,0,1,0,17.07,0.7135021824419449,0.9942661002240039,0.008549089977435528,0.10693419446253381,0.8930658057271309,104.46325960824944,872.4296805135643,976.8929399365317,2.7187556973919436,6.733478404462725e-10
ethanedial,O=CC=O,-9.70713591230873,-9.70713591230873,1,1,1,1,1,0,0,0,0,58.005479304000005,-0.6158000000000001,0.0,0,0,0,0,0,2,0,34.14,0.7759010080126398,0.9966887646416114,0.09969937661816716,0.08131117043296543,0.9186888295670349,9.2145895062661,104.11042423047252,113.32501373673858,1.3973788128631972,1.0354732394221267e-15
pentanedial,O=CCCCC=O,-5.703782474656201,-5.703782474656201,0,0,0,0,0,0,0,0,0,100.052429496,0.5545,0.6,0,0,0,0,0,2,0,34.14,0.5376803045943467,0.9818648116733487,0.011267147726657758,0.18958241373518642,0.9184315120834926,81.51410937042294,394.8948916210671,429.96661855083215,2.127576554856578,0.31704877533709874
propanone,CC(C)=O,1.6664051601595453,1.6664051601595453,1,1,1,1,1,1,0,0,0,58.041864812,0.5952999999999999,0.6666666666666666,0,0,0,0,0,1,0,17.07,0.21152867025633587,0.8728577033871073,0.011500464530268263,0.48797482479917387,0.575224314091148,50.01748517002993,58.96056955670912,102.50013449077959,1.349287477822727,0.32604351374929086
1-hydroxypropanone,CC(=O)CO,-4.343805421853684,-4.343805421853684,0,0,0,0,0,0,0,0,0,74.036779432,-0.43229999999999996,0.6666666666666666,0,0,0,0,0,2,1,37.3,0.3784867602713984,0.9579336244815247,0.01464656394682787,0.2869898449208423,0.7500843945281455,51.212311450741154,133.8498776411801,178.4464236526089,1.5663715960611366,0.25799906118521837
butanone,CCC(C)=O,1.9420600618911497,1.9420600618911497,1,1,1,0,0,0,0,0,0,72.057514876,0.9854,0.75,0,0,0,0,0,1,0,17.07,0.3694511308052298,0.9564227368108851,0.014216042135915437,0.2919855279139298,0.7603594006637755,53.486012027412464,139.28290329871055,183.1803528398806,1.6145849889090695,0.2604204037134447
2-pentanone,CCCC(C)=O,1.9953421853965323,1.9953421853965323,1,0,0,0,0,0,0,0,0,86.07316494,1.3755,0.8,0,0,0,0,0,1,0,17.07,0.36909160585364637,0.957068261470964,0.01163588183962773,0.2898626276099531,0.8920345192458349,76.66239065851275,235.92382142938465,264.478354076303,1.8302478194549872,0.3444949103383499
3-pentanone,CCC(=O)CC,2.674763772609136,2.674763772609136,1,1,1,1,1,1,1,0,0,86.07316494,1.3755,0.8,0,0,0,0,0,1,0,17.07,0.16367012346904267,0.8706184030939962,0.0056664116663209104,0.4919589375080607,0.6967124511403748,122.95478905660529,174.12862320784978,249.92896699755698,1.781953108669997,0.4850672317530183
3-methyl-2-butanone,CC(C)C(C)=O,2.3313933653775822,2.3313933653775822,0,0,0,0,0,0,0,0,0,86.07316494,1.2314,0.8,0,0,0,0,0,1,0,17.07,0.17657329215641662,0.8870273792023637,0.007159674260506171,0.4617168272278867,0.7619726353211164,106.42560088582115,175.63448154896403,230.4997232281797,1.7249240098225826,0.36362024950322835
cyclopentanone,O=C1CCCC1,0.05157037945975667,0.05157037945975667,0,0,0,0,0,0,0,0,0,84.057514876,1.1295,0.8,1,0,0,0,0,1,0,17.07,0.2712334643975619,0.9275928408933798,0.00930407823470422,0.37359272145392375,0.7119094085251474,76.5158450484353,145.80677530129995,204.81085592528657,1.593390920600811,0.4321799721399373
2-hexanone,CCCCC(C)=O,2.3226995475656436,2.3226995475656436,1,0,0,0,0,0,0,0,0,100.088815004,1.7656,0.8333333333333334,0,0,0,0,0,1,0,17.07,0.5862938935781856,0.9861684982336679,0.011434413702244206,0.16574586900297728,0.9440467734306821,82.56188712547598,470.2517391112396,498.1233476412792,2.2904668575477976,0.27164349979707864
"2-hexanone-1,1,1,3,3-d5",CCCC(C(C([2H])([2H])[2H])=O)([2H])[2H],1.7719568419318752,1.7719568419318752,0,0,0,0,0,0,0,0,0,105.12019873399998,1.7656,0.8333333333333334,0,0,0,0,0,1,0,17.07,0.33096366583299036,0.9464174273589274,0.0074248157136425985,0.3229458982419647,0.9520387455947564,128.2238889573312,378.0017367080968,397.0444884277814,2.0720655030997377,0.3925883300899981
3-hexanone,CCCC(=O)CC,2.5257286443082556,2.5257286443082556,0,0,0,0,0,0,0,0,0,100.088815004,1.7656,0.8333333333333334,0,0,0,0,0,1,0,17.07,0.5399545954314938,0.9821835597054284,0.010524314538736534,0.18792406723028587,0.9041091299458204,85.90669982525633,413.3000779530388,457.1351668330196,2.184953900005418,0.2594323482001656
3-methyl-2-pentanone,CCC(C)C(C)=O,2.3434070875143007,2.3434070875143007,0,0,0,0,0,0,0,0,0,100.088815004,1.6215,0.8333333333333334,0,0,0,0,0,1,0,17.07,0.26087519883571203,0.9237432429152576,0.007540757140842193,0.38301229897798744,0.9618777912465916,127.55718998519076,320.34070051528204,333.03679888494065,1.9744358758167992,0.42139329594668773
4-methyl-2-pentanone,CC(C)CC(C)=O,2.7077204011173497,2.7077204011173497,1,1,0,0,0,0,0,0,0,100.088815004,1.6215,0.8333333333333334,0,0,0,0,0,1,0,17.07,0.383592135746016,0.9600128573220525,0.008366823466756611,0.2799559139870926,0.8922956594958739,106.64688493084356,339.9126354120707,380.94171118585666,2.0324506095648527,0.29398315257687563
2-methyl-3-pentanone,CCC(=O)C(C)C,2.7488721956224653,2.7488721956224653,0,0,0,0,0,0,0,0,0,100.088815004,1.6215,0.8333333333333334,0,0,0,0,0,1,0,17.07,0.349158150268847,0.9530442527234302,0.007874231445427838,0.30283106239426366,0.8662971299132723,110.01672174829032,314.7205888969478,363.2940454604247,1.9833868319052406,0.2952898711001225
"3,3-dimethyl-2-butanone",CC(=O)C(C)(C)C,2.9249824924171413,2.9249824924171413,0,0,0,0,0,0,0,0,0,100.088815004,1.6215,0.8333333333333334,0,0,0,0,0,1,0,17.07,0.08373090114766757,0.8029473894652658,0.005284697722029219,0.5960499054197683,0.8363757823809953,158.26369385226513,222.07523156131435,265.5208773849362,1.7955801847288568,0.7343139703599079
cyclohexanone,O=C1CCCCC1,0.3982142890445031,0.3982142890445031,1,0,0,0,0,0,0,0,0,98.07316494,1.5196,0.8333333333333334,1,0,0,0,0,1,0,17.07,0.23233535568694685,0.910716737335039,0.005834303673828786,0.41303150526058136,0.6965720245947669,119.39248683941723,201.35380768754644,289.0638736241018,1.7625775869788136,0.40476543845968305
2-heptanone,CCCCCC(C)=O,2.5255668267329097,2.5255668267329097,1,1,0,0,0,0,0,0,0,114.104465068,2.1557000000000004,0.8571428571428571,0,0,0,0,0,1,0,17.07,0.7571492276038024,0.9960496135450723,0.012800878219227983,0.08879846483308253,0.9343299850937247,72.989522210303,767.9896192680962,821.9682890633736,2.698447849116131,0.14134076534709678
3-heptanone,CCCCC(=O)CC,2.9684881809119563,2.9684881809119563,1,0,0,0,0,0,0,0,0,114.104465068,2.1557000000000004,0.8571428571428571,0,0,0,0,0,1,0,17.07,0.6110208784483223,0.9881419977872204,0.008863018208520439,0.15354280253102331,0.942382800809301,106.3275262035842,652.5947833120498,692.4943693280622,2.520988262844251,0.21763314808180614
4-heptanone,CCCC(=O)CCC,3.1828128629561983,3.1828128629561983,0,0,0,0,0,0,0,0,0,114.104465068,2.1557000000000004,0.8571428571428571,0,0,0,0,0,1,0,17.07,0.7226196782577289,0.9946841574455938,0.012019863965775491,0.10297294269248204,0.9224955896566533,76.74758984654918,687.55258710683,745.3180208294897,2.571037020953904,0.13623979376245712
3-methyl-2-hexanone,CCCC(C)C(C)=O,3.4420193761824107,3.4420193761824107,0,0,0,0,0,0,0,0,0,114.104465068,2.0116,0.8571428571428571,0,0,0,0,0,1,0,17.07,0.36451764530997977,0.9565082649206965,0.0055207774735242,0.2917052264502621,0.8271516537684314,149.8252117088895,424.8404224678641,513.6185372202641,2.1829607409220357,0.304352106367655
4-methyl-2-hexanone,CCC(C)CC(C)=O,3.4112477175156566,3.4112477175156566,0,0,0,0,0,0,0,0,0,114.104465068,2.0116,0.8571428571428571,0,0,0,0,0,1,0,17.07,0.3469407754668177,0.952436902081182,0.005485666057544868,0.3047358652242971,0.8748695192089457,159.48282488061204,457.86098141972445,523.3477351385163,2.2349040347211684,0.2718901887037958
5-methyl-2-hexanone,CC(C)CCC(C)=O,3.196269653457427,3.196269653457427,0,0,0,0,0,0,0,0,0,114.104465068,2.0116,0.8571428571428571,0,0,0,0,0,1,0,17.07,0.5591276039202415,0.9840728692678635,0.007688697421617665,0.17776554213602394,0.8870064231968287,115.3649798602956,575.6429334868158,648.9726775733611,2.4222782126366624,0.20719824816885518
2-methyl-3-hexanone,CCCC(=O)C(C)C,3.1941832122778293,3.1941832122778293,0,0,0,0,0,0,0,0,0,114.104465068,2.0116,0.8571428571428571,0,0,0,0,0,1,0,17.07,0.4993052105681967,0.9777025892709252,0.007492213379867921,0.20999439738461778,0.9088464306314957,121.30546536136129,525.0046695666819,577.6604846232292,2.315049414921914,0.23623439104089397
4-methyl-3-hexanone,CCC(C)C(=O)CC,3.2968373663379125,3.2968373663379125,0,0,0,0,0,0,0,0,0,114.104465068,2.0116,0.8571428571428571,0,0,0,0,0,1,0,17.07,0.11160622847644404,0.8369514316463508,0.003653881544996677,0.5472771702392891,0.8099742981814068,221.6750292002538,328.08069834579845,405.0507517120247,2.044713421496668,0.3254580663290821
5-methyl-3-hexanone,CCC(=O)CC(C)C,3.2968373663379125,3.2968373663379125,0,0,0,0,0,0,0,0,0,114.104465068,2.0116,0.8571428571428571,0,0,0,0,0,1,0,17.07,0.37515652659662185,0.9565589932411432,0.006933766998106149,0.29153883523381646,0.9613426989492759,138.64652492820306,457.18377233523523,475.56794557749896,2.1659590118458283,0.3202404123791397
3-ethyl-2-pentanone,CCC(CC)C(C)=O,3.3813947543659757,3.3813947543659757,0,0,0,0,0,0,0,0,0,114.104465068,2.0116,0.8571428571428571,0,0,0,0,0,1,0,17.07,0.10369915938361739,0.8253462937499829,0.0035604261580750246,0.5646268638606979,0.7772984949319987,218.31613981632242,300.54681730562857,386.6556017607131,1.9912392621204043,0.4654054993437297
"3,3-dimethyl-2-pentanone",CCC(C)(C)C(C)=O,3.101092789211817,3.101092789211817,0,0,0,0,0,0,0,0,0,114.104465068,2.0116,0.8571428571428571,0,0,0,0,0,1,0,17.07,0.06871576759634958,0.7783802414660471,0.0038443502658750974,0.6277931185472314,0.8389601020887465,218.23196224753266,291.6373307020297,347.6176399520604,1.9377088566897684,0.6151737278625538
"4,4-dimethyl-2-pentanone",CC(=O)CC(C)(C)C,2.900422093749666,2.900422093749666,0,0,0,0,0,0,0,0,0,114.104465068,2.0116,0.8571428571428571,0,0,0,0,0,1,0,17.07,0.2876910299678534,0.935229760186852,0.006008093957954907,0.35404137563403976,0.9196576360548924,153.06978261171108,397.6139629895501,432.3499826470395,2.0747175393987263,0.529695588651549
"2,2-dimethyl-3-pentanone",CCC(=O)C(C)(C)C,2.900422093749666,2.900422093749666,0,0,0,0,0,0,0,0,0,114.104465068,2.0116,0.8571428571428571,0,0,0,0,0,1,0,17.07,0.23609186670414736,0.9176255014061673,0.005413836397285218,0.39744614625013036,0.8894835138376589,164.29818867147384,367.69894878963686,413.3847823701724,2.0345970718169326,0.5232754348603074
"2,4-dimethyl-3-pentanone",CC(C)C(=O)C(C)C,3.384866990542381,3.384866990542381,0,0,0,0,0,0,0,0,0,114.104465068,1.8675,0.8571428571428571,0,0,0,0,0,1,0,17.07,0.23906174727777282,0.9139833188786948,0.005855038174352442,0.4057517625488346,0.9744191163042822,166.42404153275248,399.6699027588675,410.1622146686852,2.0675530533976154,0.3891534335953007
2-octanone,CCCCCCC(C)=O,2.8141352459400997,2.8141352459400997,1,0,0,0,0,0,0,0,0,128.120115132,2.5458000000000007,0.875,0,0,0,0,0,1,0,17.07,0.7511319948854357,0.9958139687621496,0.009382954906073772,0.0914031707227751,0.9483941825749288,101.07628056072342,1048.7618287427288,1105.829040299781,2.9658766931148013,0.15489210787282046
3-octanone,CCCCCC(=O)CC,2.577021938695806,2.577021938695806,0,0,0,0,0,0,0,0,0,128.120115132,2.5458000000000007,0.875,0,0,0,0,0,1,0,17.07,0.6666930582980481,0.9917922352064349,0.008355163146178683,0.12785993189511646,0.9511293871138982,113.83732076481435,846.8174472245404,890.3283388121554,2.686685375903939,0.18402034212919985
2-nonanone,CCCCCCCC(C)=O,3.4896198718072773,3.4896198718072773,0,0,0,0,0,0,0,0,0,142.135765196,2.935900000000002,0.8888888888888888,0,0,0,0,0,1,0,17.07,0.7568153605608295,0.9959930302458302,0.007181658670413577,0.0894308878504997,0.9662292696576616,134.54124095847882,1453.610582592691,1504.4158029985058,3.297089070979489,0.1545730078863434
5-nonanone,CCCCC(=O)CCCC,3.3528882620110623,3.3528882620110623,0,0,0,0,0,0,0,0,0,142.135765196,2.935900000000001,0.8888888888888888,0,0,0,0,0,1,0,17.07,0.7307666967338216,0.9950062628391302,0.007111672115495772,0.0998125087897693,0.9456619410144137,132.97322003272492,1259.8392213939862,1332.2300145045003,3.09497904984878,0.1449001234479633
"2,6-dimethyl-4-heptanone",CC(C)CC(=O)CC(C)C,2.4435013668254904,2.4435013668254904,0,0,0,0,0,0,0,0,0,142.135765196,2.6477000000000013,0.8888888888888888,0,0,0,0,0,1,0,17.07,0.4711921131326207,0.9733392180348137,0.00460724106794477,0.22937037000314034,0.9600083952669627,208.3694734244088,872.1110917772421,908.4411095537579,2.64411242781203,0.311767893125124
2-decanone,CCCCCCCCC(C)=O,3.998387877294769,3.998387877294769,0,0,0,0,0,0,0,0,0,156.15141526,3.3260000000000023,0.9,0,0,0,0,0,1,0,17.07,0.42363164943017284,0.9674513848763101,0.0026542099523853297,0.25305694596455947,0.8552278619157482,322.2156036100904,1088.9555341031542,1273.2928645049585,2.930740581401059,0.24787565110898735
2-undecanone,CCCCCCCCCC(C)=O,4.494922998684015,4.494922998684015,1,0,0,0,0,0,0,0,0,170.167065324,3.7161000000000026,0.9090909090909091,0,0,0,0,0,1,0,17.07,0.7994797936187693,0.997392418223857,0.005253559228338503,0.0721689965952595,0.9613124560907534,182.9830814327336,2437.3889583315886,2535.480470359665,3.890747268635217,0.1232825123459592
2-dodecanone,CCCCCCCCCCC(C)=O,6.165817934252759,6.165817934252759,0,0,0,0,0,0,0,0,0,184.182715388,4.106200000000004,0.9166666666666666,0,0,0,0,0,1,0,17.07,0.6887166972649125,0.993040136348805,0.0028923951645252804,0.11777643058076921,0.941779662339536,325.6054614840664,2603.6499837892275,2764.6062958307375,3.930055610479048,0.1491107318846112
2-tridecanone,CCCCCCCCCCCC(C)=O,7.308232845579262,7.308232845579262,0,0,0,0,0,0,0,0,0,198.198365452,4.496300000000004,0.9230769230769231,0,0,0,0,0,1,0,17.07,0.863340604564245,0.9988483022798876,0.005226619326631496,0.047979881539933565,0.9789902290690181,187.30850055995327,3821.8767113283056,3903.8966864488143,4.466236639615198,0.10123899316664325
2-tetradecanone,CCCCCCCCCCCCC(C)=O,8.468403027246806,8.468403027246806,0,0,0,0,0,0,0,0,0,212.214015516,4.8864000000000045,0.9285714285714286,0,0,0,0,0,1,0,17.07,0.8187585010496332,0.9979061166654427,0.0030138519019251094,0.06467907174423661,0.9626911764502436,319.4221905314329,4754.318763308782,4938.571038782661,4.855103006315663,0.10236498068899136
2-pentadecanone,CCCCCCCCCCCCCC(C)=O,9.826526511399999,9.826526511399999,0,0,0,0,0,0,0,0,0,226.22966558,5.276500000000005,0.9333333333333333,0,0,0,0,0,1,0,17.07,0.6451975388845967,0.9905923644144919,0.0014795736997685804,0.13684578021885158,0.9203173306622772,622.0151999229398,4183.18612023656,4545.373623711142,4.544248914187302,0.13483619591855914
2-hexadecanone,CCCCCCCCCCCCCCC(C)=O,10.982297213908058,10.982297213908058,0,0,0,0,0,0,0,0,0,240.245315644,5.666600000000006,0.9375,0,0,0,0,0,1,0,17.07,0.5690557177742862,0.9849527847230526,0.0010770402176880933,0.17282364382891632,0.8916627710214126,827.8825213559802,4271.360137523932,4790.331363314662,4.535013283788712,0.15815991399016535
2-heptadecanone,CCCCCCCCCCCCCCCC(C)=O,12.454534004828673,12.454534004828673,0,0,0,0,0,0,0,0,0,254.260965708,6.056700000000006,0.9411764705882353,0,0,0,0,0,1,0,17.07,0.8129078185596099,0.9977397629043208,0.002331469461997134,0.06719646954736211,0.9776290259320236,419.318820969925,6100.592088559883,6240.191245082845,5.007304741693317,0.12305785953904483
menthone,CC(C)C1CCC(C)CC1=O,2.930218142350789,2.930218142350789,0,0,0,0,0,0,0,0,0,154.135765196,2.6477000000000013,0.9,1,0,0,0,0,1,0,17.07,0.23210726520333197,0.915770265090054,0.0030655052424313663,0.40170240424584486,0.8943272833670658,291.7389508875025,649.5109330734774,726.2564221770405,2.3248874603932284,0.48990830361547977
"tricyclo[3.3.1.1(3,7)]decanone",O=C1C2CC3CC(C2)CC1C3,-0.024395082084716024,-0.024395082084716024,0,0,0,0,0,0,0,0,0,150.104465068,2.0116,0.9,4,0,0,0,0,1,0,17.07,0.039089601847255365,0.6845762277234364,0.003318681091933837,0.7289412791411595,0.9967526091223029,300.34600538899105,410.69242897542773,412.0304529095396,1.9334051711236706,0.9576024156992459
3-buten-2-one,CC(=O)C=C,1.1669955495999904,1.1669955495999904,0,0,0,0,0,0,0,0,0,70.041864812,0.7614,0.25,0,0,0,0,0,1,0,17.07,0.3841216254731324,0.9584439843630145,0.014888820467670767,0.28528078946600927,0.7335171159870751,49.266301355424154,126.67405805074934,172.69407255792157,1.5770265774320278,0.10596818121820979
4-methyl-3-penten-2-one,CC(C)=CC(C)=O,1.3093333199837622,1.3093333199837622,0,0,0,0,0,0,0,0,0,98.07316494,1.5416,0.5,0,0,0,0,0,1,0,17.07,0.416151252319181,0.9658893422002476,0.007865792842854408,0.2589551672084822,0.7987719892401436,101.55009230452582,313.24097569484337,392.15318002428137,2.027555157718167,0.15903391244571796
1-phenylethanone,CC(=O)c1ccccc1,0.01656387808259457,0.01656387808259457,0,0,0,0,0,0,0,0,0,120.057514876,1.8892,0.125,0,0,0,1,0,1,0,17.07,0.4367724914113432,0.9683058120472869,0.005509894280992328,0.24976760069201173,0.7561861513346024,137.2414991596561,415.5067381253448,549.4767887404599,2.1416891723271263,0.04346643137094608
phenyl ethyl ketone,CCC(=O)c1ccccc1,2.577021938695806,2.577021938695806,0,0,0,0,0,0,0,0,0,134.07316494,2.2793,0.2222222222222222,0,0,0,1,0,1,0,17.07,0.5380925821865394,0.9818480614263884,0.005567447480954245,0.18966914423079695,0.8185643675761224,147.026868304795,634.5310195746152,775.1754714825246,2.408526677827454,0.05613258211944865
4-methoxy-4-methyl-2-pentanone,COC(C)(C)CC(C)=O,-1.62924053973028,-1.62924053973028,0,0,0,0,0,0,0,0,0,130.099379688,1.3905,0.8571428571428571,0,0,0,0,0,2,0,26.3,0.21633381563827123,0.9099234247977084,0.003997657945243815,0.4147762782566153,0.8545400232457876,213.7601653144113,440.3979354956929,515.3625617474714,2.1193619944627384,0.5261038524781448
(4-methylphenyl)-ethanone,CC(=O)c1ccc(C)cc1,-0.0953101798043249,-0.0953101798043249,0,0,0,0,0,0,0,0,0,134.07316494,2.1976200000000006,0.2222222222222222,0,0,0,1,0,1,0,17.07,0.5544141430068871,0.9834724619291243,0.0058929396101546835,0.18105777151800861,0.8273342620969141,140.3941524653088,641.5239266382716,775.4108055579637,2.408987322360181,0.05752257371444006
2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one,CC(=C)[C@@H]1CC=C(C)C(=O)C1,0.6555934443165425,0.6555934443165425,0,0,0,0,0,0,0,0,0,150.104465068,2.4879000000000007,0.5,1,0,0,0,0,1,0,17.07,0.41706793776828816,0.9662251246068071,0.0039025845815836907,0.2576994539741209,0.8824024525584746,226.10719488887818,774.2257122946771,877.4065734403329,2.499984676279174,0.3490965831894782
benzophenone,O=C(c1ccccc1)c2ccccc2,-2.833213344056216,-2.833213344056216,0,0,0,0,0,0,0,0,0,182.07316494,2.917600000000001,0.0,0,0,0,2,0,1,0,17.07,0.49464245986062383,0.9773413352297613,0.002895388924433326,0.21166935170521803,0.86853915838499,299.97322675915706,1230.8749084764418,1417.1783696721275,2.844135542109319,0.17918829980033793
"3,5,5-trimethyl-2-cyclohexen-1-one",CC1=CC(=O)CC(C)(C)C1,-0.5192941295431608,-0.5192941295431608,0,0,0,0,0,0,0,0,0,138.104465068,2.3218000000000005,0.6666666666666666,1,0,0,0,0,1,0,17.07,0.1377078775959586,0.8307045741322253,0.0019173263518420928,0.5567134905099733,0.6409148546282302,334.27530686805824,384.8335155501508,600.4440570711656,2.1848854273600162,0.46000588743972665
bicyclo[2.2.1]heptan-2-one,O=C1CC2CCC1C2,0.843970070294529,0.843970070294529,0,0,0,0,0,0,0,0,0,110.07316494,1.3755,0.8571428571428571,2,0,0,0,0,1,0,17.07,0.10728709256357899,0.8312841036233557,0.006058246392126341,0.5558477660862856,0.8893280215783522,146.79627800120116,234.86654342262557,264.0943923095908,1.7120465020330327,0.8179664916296644
4-methyl-1-(1-methylethyl)-bicyclo[3.1.0]hexan-3-one,CC(C)C12CC1C(C)C(=O)C2,2.302585092994046,2.302585092994046,0,0,0,0,0,0,0,0,0,152.120115132,2.2576,0.9,2,0,0,0,0,1,0,17.07,0.21208791093999707,0.9026962528225752,0.0033237633436878993,0.43027836936113983,0.9580525978770217,288.243325053946,641.7990911294557,669.899640741686,2.2923293815663826,0.5245417300469659
tonalid,CC1CC(C)(C)c2cc(C(C)=O)c(C)cc2C1(C)C,2.659260036932778,2.659260036932778,0,0,0,0,0,0,0,0,0,258.1983654520001,4.792620000000005,0.6111111111111112,1,0,0,1,0,1,0,17.07,0.310956552743104,0.9432519706890651,0.0009772091674067958,0.33207788211682393,0.7885636308678277,806.9548026861295,1916.222800194037,2430.016710363882,3.157714091704335,0.2638928525414436
"2,3-butanedione",CC(=O)C(C)=O,0.2556018221152683,0.2556018221152683,1,0,0,0,0,0,0,0,0,86.036779432,0.1644000000000001,0.5,0,0,0,0,0,2,0,34.14,0.26554494855508187,0.9149322772716478,0.006503203165094281,0.4036073933992247,0.6237411450349947,95.91291079185466,148.2253045393931,237.6391323857223,1.6727530732941975,0.18152509740318493
"2,4-pentanedione",CC(=O)CC(C)=O,-0.9946216368808436,-0.9946216368808436,0,0,0,0,0,0,0,0,0,100.052429496,0.5545,0.6,0,0,0,0,0,2,0,34.14,0.26799395989609753,0.9303118501392844,0.00653396646078516,0.3667694936747353,0.7964300567672833,121.89074761053787,264.6824687250547,332.336112224849,1.8948208195116198,0.46885038751429575
"9,10-anthracenedione",O=C1c2ccccc2C(=O)c3ccccc13,-6.040254711277414,-6.040254711277414,0,0,0,0,0,0,0,0,0,208.052429496,2.4620000000000006,0.0,1,0,0,2,0,2,0,34.14,0.39211431456284335,0.9593114031036485,0.0015955067885427936,0.2823501936873947,0.7176498063163709,449.7942669186723,1143.2425964395934,1593.036863352267,2.7660234856300736,8.473751745255517e-12
methanoic acid,OC=O,-3.843323008958118,-3.843323008958118,1,1,0,0,0,0,0,0,0,46.005479304,-0.29919999999999997,0.0,0,0,0,0,0,2,1,37.3,0.6268317408539131,0.9893458694180326,0.12248062578109888,0.1455841703808395,0.8544158296191622,6.975926389747554,40.94086546680497,47.91679185655244,1.0203448294707802,2.8483290689424224e-15
ethanoic acid,CC(O)=O,-3.560734340752336,-3.560734340752336,1,1,0,0,0,0,0,0,0,60.021129368000004,0.09089999999999993,0.5,0,0,0,0,0,2,1,37.3,0.22629902487512207,0.8664339566144585,0.011264840172351213,0.49929169713246263,0.5349677238136349,47.49004119265508,50.88336014109664,95.11482258847961,1.2692539781746974,0.27103379020077334
propanoic acid,CCC(O)=O,-3.4463909001882986,-3.4463909001882986,1,0,0,0,0,0,0,0,0,74.036779432,0.481,0.6666666666666666,0,0,0,0,0,2,1,37.3,0.3816423264175311,0.9586074490755424,0.01508234180302191,0.28473102847579046,0.7516336783315318,49.83534308849398,131.55546284167448,175.02603546677133,1.5510169900610584,0.24631392903728525
butanoic acid,CCCC(O)=O,-2.977251562850596,-2.977251562850596,1,0,0,0,0,0,0,0,0,88.052429496,0.8711,0.75,0,0,0,0,0,2,1,37.3,0.36944775854094614,0.95718660767713,0.012006148375575548,0.2894715842419562,0.8892620964228407,74.06722527533411,227.53589509329078,255.87045260174716,1.7786659943011878,0.377411284818388
2-methylpropanoic acid,CC(C)C(O)=O,-2.283875514285379,-2.283875514285379,1,1,1,0,0,0,0,0,0,88.052429496,0.727,0.75,0,0,0,0,0,2,1,37.3,0.1940846765310249,0.8951572327378882,0.0072677624945067815,0.44575052291281325,0.733888545304891,100.97860873406204,166.2522879086954,226.5361531697249,1.6739532015907561,0.35795723518486416
pentanoic acid,CCCCC(O)=O,-2.7414131395676193,-2.7414131395676193,0,0,0,0,0,0,0,0,0,102.06807956,1.2612,0.8,0,0,0,0,0,2,1,37.3,0.6813720293632654,0.9927062047779979,0.014200154695887262,0.12055866204990708,0.9034067649164018,63.61950163670063,476.73296287423216,527.7057704104611,2.286648571120204,0.17972703936079737
3-methylbutanoic acid,CC(C)CC(O)=O,-1.9081754348245235,-1.9081754348245235,1,1,0,0,0,0,0,0,0,102.06807956,1.1171,0.8,0,0,0,0,0,2,1,37.3,0.3807676822724303,0.9596090585080902,0.008361042051070975,0.2813369062693639,0.8805950929659545,105.32121326350202,329.65935687180104,374.35974774906714,1.990524583341944,0.36578096741041943
"2,2-dimethylpropanoic acid",CC(C)(C)C(O)=O,-1.252762968495368,-1.252762968495368,0,0,0,0,0,0,0,0,0,102.06807956,1.1171,0.8,0,0,0,0,0,2,1,37.3,0.08702963321732347,0.8078162948472231,0.005606944143222106,0.5894343337296397,0.8470176646600439,151.0658289121628,217.08173123455032,256.28949701028665,1.7484221184895945,0.8424384200143625
hexanoic acid,CCCCCC(O)=O,-2.3528078261666483,-2.3528078261666483,1,1,0,0,0,0,0,0,0,116.083729624,1.6513,0.8333333333333334,0,0,0,0,0,2,1,37.3,0.6642691997037505,0.9917447325030763,0.00984032910056953,0.1282278657406482,0.9214339563395415,93.63853047213752,672.8780916721685,730.2510256353282,2.538247073950416,0.21016187738866807
heptanoic acid,CCCCCCC(O)=O,-2.4133562279676637,-2.4133562279676637,0,0,0,0,0,0,0,0,0,130.099379688,2.0414,0.8571428571428571,0,0,0,0,0,2,1,37.3,0.6953213582601285,0.9933175951350818,0.008350957749268051,0.11541297671864129,0.9604254763528425,115.00782367591577,957.0539377692388,996.4895364954219,2.818605793171311,0.20654170162341845
octanoic acid,CCCCCCCC(O)=O,-0.15795088757972342,-0.15795088757972342,1,1,1,1,0,0,0,0,0,144.115029752,2.4315000000000007,0.875,0,0,0,0,0,2,1,37.3,0.7148572834788958,0.9941953947922723,0.006687679083107289,0.10758957651110035,0.9789969791214278,146.38815154786965,1332.0394297652808,1360.6164862333699,3.1373816895643114,0.2340040006123691
2-ethylhexanoic acid,CCCCC(CC)C(O)=O,-1.252762968495368,-1.252762968495368,0,0,0,0,0,0,0,0,0,144.115029752,2.2874,0.875,0,0,0,0,0,2,1,37.3,0.2524793322063015,0.9242444432699848,0.0025113629860998308,0.38180126909762374,0.7757705617302151,308.90419506221747,627.6531806471353,809.070634553687,2.4601248151950794,0.24924261407433768
nonanoic acid,CCCCCCCCC(O)=O,-1.6332612391677768,-1.6332612391677768,0,0,0,0,0,0,0,0,0,158.130679816,2.821600000000001,0.8888888888888888,0,0,0,0,0,2,1,37.3,0.7713402120328978,0.9964676291222968,0.00655651418679603,0.08397775962353846,0.9836389690103701,150.02468399920363,1757.2524696612675,1786.4811430043512,3.416329331094694,0.18635202616158847
decanoic acid,CCCCCCCCCC(O)=O,-1.8718021769015913,-1.8718021769015913,0,0,0,0,0,0,0,0,0,172.14632988,3.2117000000000013,0.9,0,0,0,0,0,2,1,37.3,0.6244641604788815,0.9891870520458188,0.003020936365946367,0.14665938791943228,0.928368330620719,307.3114485580664,1945.3116539339192,2095.409321678669,3.5524590740638766,0.1746209848383724
octadecanoic acid,CCCCCCCCCCCCCCCCCC(O)=O,-12.429216196844383,-12.429216196844383,0,0,0,0,0,0,0,0,0,284.2715303920008,6.332500000000007,0.9444444444444444,0,0,0,0,0,2,1,37.3,0.7970743707051277,0.9973289152518761,0.0014730372719767377,0.07304132256822844,0.9556106326903415,648.7348629053783,8487.495995300495,8881.751316857526,5.6274177456829095,0.09190896049865206
propenoic acid,OC(=O)C=C,-3.3060205174165462,-3.3060205174165462,0,0,0,0,0,0,0,0,0,72.021129368,0.25700000000000006,0.0,0,0,0,0,0,2,1,37.3,0.37398428263027295,0.9549686013965086,0.014500660902450158,0.2967068761366951,0.7032931238634214,48.50076342000293,114.96280052404235,163.46356394402625,1.506101748665352,6.473796905380801e-13
($E$)-2-butenoic acid,C/C=C/C(O)=O,-3.713572066704308,-3.713572066704308,0,0,0,0,0,0,0,0,0,86.036779432,0.6471,0.25,0,0,0,0,0,2,1,37.3,0.569150831229941,0.9848492134569286,0.015595481218966352,0.173412879433072,0.8368438345166018,53.65937881409386,258.9457050212694,309.4313351437284,1.9007130411839586,0.08337159202582563
2-methyl-2-propenoic acid,CC(=C)C(O)=O,-1.6094379124341003,-1.6094379124341003,1,1,1,0,0,0,0,0,0,86.036779432,0.6471,0.25,0,0,0,0,0,2,1,37.3,0.27323578765949813,0.916176716663958,0.0065178893238764775,0.40077452993279133,0.6128388242397427,94.0241225015555,143.77568528042383,234.60603276691026,1.6564040260549397,0.09704984978367172
benzenecarboxylic acid,OC(=O)c1ccccc1,-4.67183047672404,-4.67183047672404,1,1,1,1,0,0,0,0,0,122.036779432,1.3848,0.0,0,0,0,1,0,2,1,37.3,0.45518152090696073,0.9711479392701362,0.005866443942216822,0.23847783974903794,0.7615221602511281,129.80984183126154,414.51680071082296,544.3266425419941,2.1112081983652518,4.4050843908492553e-13
4-hydroxybenzoic acid,OC(=O)c1ccc(O)cc1,-14.151982794585487,-14.151982794585487,0,0,0,0,0,0,0,0,0,138.031694052,1.0903999999999998,0.0,0,0,0,1,0,3,2,57.53,0.5775797521223202,0.9855205577905104,0.0063478756188740555,0.16955597946483983,0.8304440205352073,130.82235229468878,640.736118881629,771.5584711762814,2.363485775083739,4.24803504891604e-13
3-methylbenzoic acid,Cc1cccc(c1)C(O)=O,0.0395216036702265,0.0395216036702265,1,1,1,0,0,0,0,0,0,136.052429496,1.69322,0.125,0,0,0,1,0,2,1,37.3,0.3796918081341364,0.9587902783292644,0.0038970960715294565,0.28411476938253605,0.7716696562090511,198.0114531552211,537.8088239264071,696.9417802022665,2.2938404943039217,0.10703253469632684
2-hydroxy-benzoic acid,OC(=O)c1ccccc1O,-4.60302999672045,-4.60302999672045,1,1,1,1,1,1,0,0,0,138.031694052,1.0903999999999998,0.0,0,0,0,1,0,3,2,57.53,0.31386291453874143,0.9377883237478901,0.003057714229406488,0.3472075169723754,0.6710208370881429,219.45178219561416,424.1173113803924,632.0479006595765,2.1488877060043285,0.014814562638719464
benzeneethanoic acid,OC(=O)Cc1ccccc1,-4.280883158200575,-4.280883158200575,1,1,0,0,0,0,0,0,0,136.052429496,1.3137,0.125,0,0,0,1,0,2,1,37.3,0.5106785014184732,0.9785226589240007,0.0064724604966351325,0.20613928779420881,0.9534592915896187,147.31017548663263,681.3560727135346,714.6147493906841,2.3806671741069096,0.18456847981195698
phthalic anhydride,O=C1OC(=O)c2ccccc12,-7.3777589082278725,-7.3777589082278725,0,0,0,0,0,0,0,0,0,148.01604398799998,0.9972,0.0,0,1,0,1,0,3,0,43.370000000000005,0.27314359558478146,0.9111080484512288,0.0020688057918509966,0.41216759218477284,0.5878324078212703,284.14093296564414,405.24110083574743,689.3820337972255,2.157384364515135,8.626334005436052e-12
"1,2-benzenedicarboxylic acid",OC(=O)c1ccccc1C(O)=O,-13.102160670086809,-13.102160670086809,0,0,0,0,0,0,0,0,0,166.026608672,1.083,0.0,0,0,0,1,0,4,2,74.6,0.1890759762207954,0.8514310179139405,0.0012833805231644395,0.5244666068817262,0.5686184765492603,443.0630403734149,480.3620053721148,844.787894138189,2.3068833668211473,0.06734713926772405
dehydroacetic acid,CC(=O)C1C(=O)OC(=CC1=O)C,-3.367295829986474,-3.367295829986474,0,0,0,0,0,0,0,0,0,168.042258736,0.22129999999999994,0.375,0,1,0,0,0,4,0,60.440000000000005,0.21528083781063045,0.9086671576508991,0.0022455228145737464,0.41752125288018077,0.776240656556347,345.68370961027,642.682852328275,827.9427866860551,2.323988947431134,0.1954729228131372
"($Z$,$Z$)-9,12-octadecadienoic acid",CCCCC/C=C\C\C=C/CCCCCCCC(O)=O,-3.891820298110627,-3.891820298110627,0,0,0,0,0,0,0,0,0,280.2402302640007,5.884500000000005,0.7222222222222222,0,0,0,0,0,2,1,37.3,0.6768787778186809,0.9924213559536909,0.0010802192945004807,0.12288145607469632,0.9364502449803502,866.9075341904415,6606.495387509645,7054.827977164202,5.089347414950735,0.14011326434088822
ethanedioic acid,OC(=O)C(O)=O,-13.22075223455044,-13.22075223455044,1,1,1,1,1,0,0,0,0,89.995308544,-0.8443999999999998,0.0,0,0,0,0,0,4,2,74.6,0.27312672493627194,0.9110935630932983,0.006472765716681721,0.41219961097744645,0.5878003890250317,90.81131849251746,129.4977649571301,220.3090834491016,1.5642743685285074,4.703623832212361e-12
propanedioic acid,OC(=O)CC(O)=O,-19.051895930901118,-19.051895930901118,1,0,0,0,0,0,0,0,0,104.01095860800001,-0.4543,0.3333333333333333,0,0,0,0,0,4,2,74.6,0.38601355123089043,0.9581893132329059,0.010734491383906591,0.2861350031126081,0.9793831240658919,91.2370310841375,312.28618505829405,318.86008384731343,1.8630514707244712,0.3185864169836259
butanedioic acid,OC(=O)CCC(O)=O,-17.150557626718484,-17.150557626718484,0,0,0,0,0,0,0,0,0,118.02660867200001,-0.06419999999999987,0.5,0,0,0,0,0,4,2,74.6,0.3825984181300223,0.9575223757718676,0.008058395566752223,0.2883589774850062,0.9781373182950202,121.38114965845976,411.73482183215816,420.9376476401579,2.0098725102175843,0.3861832772132368
pentanedioic acid,OC(=O)CCCC(O)=O,-17.16695003871051,-17.16695003871051,0,0,0,0,0,0,0,0,0,132.042258736,0.3259,0.6,0,0,0,0,0,4,2,74.6,0.6769014002776268,0.9922998733665229,0.008719916503064808,0.123858634405448,0.9670069689300068,110.89635647200646,865.8060057915478,895.346190472197,2.661751403519827,0.20635493765698693
hexanedioic acid,OC(=O)CCCCC(O)=O,-11.765305151338769,-11.765305151338769,1,1,1,1,1,1,1,1,1,146.0579088,0.7160000000000002,0.6666666666666666,0,0,0,0,0,4,2,74.6,0.6126667972367281,0.988370526944877,0.005546233888036695,0.15206479364634642,0.9210111557031742,166.0606412019169,1005.7798350477182,1092.0387107361635,2.7830698233354214,0.23467265094406867
heptanedioic acid,OC(=O)CCCCCC(O)=O,-18.209959712636714,-18.209959712636714,0,0,0,0,0,0,0,0,0,160.073558864,1.1061,0.7142857142857143,0,0,0,0,0,4,2,74.6,0.7019626919288202,0.9935851997249279,0.0054334896456893255,0.11308603312334914,0.9758490372553534,179.59895037796676,1549.8064436237105,1588.1620870197855,3.2181453304635945,0.22368290222138998
octanedioic acid,OC(=O)CCCCCCC(O)=O,-18.159315979817958,-18.159315979817958,0,0,0,0,0,0,0,0,0,174.089208928,1.4962000000000002,0.75,0,0,0,0,0,4,2,74.6,0.7850810902969092,0.9969248681461441,0.005706981938417903,0.07836330309394177,0.9824866317624419,172.1552025859062,2158.4106137823583,2196.8854781367104,3.604896552263414,0.22965605953552717
nonanedioic acid,OC(=O)CCCCCCCC(O)=O,-18.304146927696415,-18.304146927696415,0,0,0,0,0,0,0,0,0,188.104858992,1.8863,0.7777777777777778,0,0,0,0,0,4,2,74.6,0.7371513925227844,0.9952724422747112,0.0033816017552735296,0.09712242608446134,0.9443530220020184,279.2620451327013,2715.355936662743,2875.3610920905585,3.9488163217148298,0.14153546318438132
decanedioic acid,OC(=O)CCCCCCCCC(O)=O,-18.146243898250606,-18.146243898250606,0,0,0,0,0,0,0,0,0,202.120509056,2.2763999999999998,0.8,0,0,0,0,0,4,2,74.6,0.6417339087047698,0.990355791589817,0.0020850758187386676,0.1385474866769762,0.9259155698456042,444.0680581129763,2967.7155388357937,3205.1686303651404,4.044545603705642,0.17851557851204344
{\it cis}-butenedioic acid,OC(=O)\C=C\C(O)=O,-18.75715298057358,-18.75715298057358,0,0,0,0,0,0,0,0,0,116.01095860800001,-0.28819999999999985,0.0,0,0,0,0,0,4,2,74.6,0.5864355747754383,0.9863574523924918,0.008846527076591174,0.1646176664571367,0.8503099767792613,96.11794203730744,496.4840458547881,583.8859467877022,2.251204805551425,0.10749556737122991
methanoic peroxyacid,OOC=O,-3.367295829986474,-3.367295829986474,0,0,0,0,0,0,0,0,0,62.000393923999994,-0.3676,0.0,0,0,0,0,0,3,1,46.53,0.38835220921117164,0.9588073260022559,0.027535671407306193,0.2840572329732223,0.7225143357867784,26.23921258717046,66.74080098419711,92.37297819360226,1.2223762882949805,0.03056650578605054
ethanoic peroxyacid,CC(=O)OO,-2.254048277001797,-2.254048277001797,1,0,0,0,0,0,0,0,0,76.016043988,0.02249999999999991,0.5,0,0,0,0,0,3,1,46.53,0.37209131587037275,0.9558737824102465,0.015231465433508822,0.29377765759282787,0.7298982613896747,47.92042266556426,119.05954140709858,163.1179956236882,1.473173702417333,0.17988412488462324
methyl methanoate,COC=O,3.1365900185134032,3.1365900185134032,0,0,0,0,0,0,0,0,0,60.021129368000004,-0.2108000000000001,0.5,0,0,0,0,0,2,0,26.3,0.4109379381374195,0.964468458681847,0.030195550719687086,0.26419801703998874,0.7697103888378364,25.49085446340264,74.26465845829794,96.48389775591832,1.2782458155341447,0.2357318787311445
ethyl methanoate,CCOC=O,3.9924208080147046,3.9924208080147046,1,1,1,0,0,0,0,0,0,74.036779432,0.17930000000000001,0.6666666666666666,0,0,0,0,0,2,0,26.3,0.3316510276949504,0.9490295350992749,0.016870296870191426,0.31518715314754536,0.8479593390857278,50.26345094045202,135.22557063003674,159.47176285107884,1.525886778522553,0.4132460560691576
propyl methanoate,CCCOC=O,3.677277429827128,3.677277429827128,0,0,0,0,0,0,0,0,0,88.052429496,0.5694,0.75,0,0,0,0,0,2,0,26.3,0.3899137982054467,0.9595993365718698,0.013748133477736731,0.28137006459612474,0.9620762054858121,69.97867798154319,239.27499563265147,248.7069051997047,1.77944274110684,0.42621161364330806
isopropyl methanoate,CC(C)OC=O,4.422848629194137,4.422848629194137,0,0,0,0,0,0,0,0,0,88.052429496,0.5678,0.75,0,0,0,0,0,2,0,26.3,0.32212610748073495,0.946640314648095,0.010820628544692833,0.32229197117358643,0.8450318761291693,78.09452774752442,204.75956958409165,242.3098765481276,1.7263534727421774,0.3448189164385871
(2-methylpropyl)-methanoate,CC(C)COC=O,4.0459627280059465,4.0459627280059465,0,0,0,0,0,0,0,0,0,102.06807956,0.8154,0.8,0,0,0,0,0,2,0,26.3,0.46868589439568503,0.9732690116539359,0.010570723619657964,0.22966808867182814,0.9453783099215207,89.43364181459039,368.13396949375635,389.4038668227077,2.036274630814423,0.4460845467153985
"(1,1-dimethylethyl)-methanoate",CC(C)(C)OC=O,4.268697949366879,4.268697949366879,0,0,0,0,0,0,0,0,0,102.06807956,0.9579,0.8,0,0,0,0,0,2,0,26.3,0.18218137288920908,0.8853954736186056,0.00786083258020675,0.4648385260449967,0.9650525039286093,122.76721251621251,254.87733739960692,264.1072235573016,1.772496949839502,0.7604816201291406
isopentyl methanoate,CC(C)CCOC=O,4.199705077879927,4.199705077879927,0,0,0,0,0,0,0,0,0,116.083729624,1.2055,0.8333333333333334,0,0,0,0,0,2,0,26.3,0.4790079152372861,0.9746889075842342,0.007457975043103666,0.22356550143582568,0.9448854302453615,126.69463557927699,535.4668519081315,566.700294837952,2.299896113885354,0.34244157369385253
methyl ethanoate,COC(C)=O,2.390731269022222,2.390731269022222,0,0,0,0,0,0,0,0,0,74.036779432,0.17930000000000001,0.6666666666666666,0,0,0,0,0,2,0,26.3,0.35227708708733546,0.9516905627464891,0.014474495989347524,0.3070587448343898,0.7325571511992057,50.61020098650272,120.74192733474423,164.82253587599016,1.5063293441220516,0.2140419325092196
ethyl ethanoate,CCOC(C)=O,2.7062929878315076,2.7062929878315076,1,1,0,0,0,0,0,0,0,88.052429496,0.5694,0.75,0,0,0,0,0,2,0,26.3,0.5079973606031556,0.9787638575894008,0.013772109544925885,0.20499100242867985,0.8277990494075642,60.10691729594567,242.72503871341422,293.2173440971292,1.8391762536906362,0.18432564315264188
propyl ethanoate,CCCOC(C)=O,3.072067040599174,3.072067040599174,0,0,0,0,0,0,0,0,0,102.06807956,0.9595,0.8,0,0,0,0,0,2,0,26.3,0.5532744571457243,0.9833548349070579,0.012150168313235019,0.18169553837371089,0.9250774290860384,76.1370052856275,387.6409169886867,419.0361852971266,2.078914316759874,0.25135845857703676
"ethanoic acid, 2-propenyl ester",CC(=O)OCC=C,2.577021938695806,2.577021938695806,0,0,0,0,0,0,0,0,0,100.052429496,0.7355,0.4,0,0,0,0,0,2,0,26.3,0.531490133707508,0.9812250382511516,0.010228914700945687,0.19286633793647362,0.8226946443035552,80.42834145713378,343.0767985484122,417.0159620266409,2.048827520299757,0.10315914663668338
isopropyl ethanoate,CC(C)OC(C)=O,3.4150912946603698,3.4150912946603698,0,0,0,0,0,0,0,0,0,102.06807956,0.9579,0.8,0,0,0,0,0,2,0,26.3,0.3448375020409427,0.9520004073053886,0.00819719703353285,0.3060967567459255,0.8706966129310272,106.21882203992504,302.14096210255695,347.01060922410096,1.923011746616279,0.28633246260855233
"ethanol, 2-methoxy-, acetate",COCCOC(C)=O,-2.1972245773362196,-2.1972245773362196,0,0,0,0,0,0,0,0,0,118.06299418,0.19590000000000019,0.8,0,0,0,0,0,3,0,35.53,0.6177998034899733,0.9887750803247617,0.009399918976344741,0.14941164790189962,0.9100546255754195,96.8151563716248,589.6935220181351,647.975962591561,2.37661051167746,0.1598020565073384
butyl ethanoate,CCCCOC(C)=O,3.553381010569843,3.553381010569843,0,0,0,0,0,0,0,0,0,116.083729624,1.3496000000000001,0.8333333333333334,0,0,0,0,0,2,0,26.3,0.6181233218501913,0.9885144748972198,0.009947585435069212,0.15112621519337396,0.9640846535697841,96.91644870633638,618.262428902267,641.294752087364,2.416364118840702,0.20267607162731963
{\it sec}-butyl acetate,CCC(C)OC(C)=O,3.7722610630529876,3.7722610630529876,0,0,0,0,0,0,0,0,0,116.083729624,1.3479999999999999,0.8333333333333334,0,0,0,0,0,2,0,26.3,0.37559412762412864,0.9587933472625582,0.005980992083818651,0.28410441257583385,0.8517633502884396,142.41171671048576,426.95951057526617,501.26541653932554,2.1467316152781986,0.2443128713613509
(2-methylpropyl)-ethanoate,CC(C)COC(C)=O,3.8900145627197587,3.8900145627197587,0,0,0,0,0,0,0,0,0,116.083729624,1.2055,0.8333333333333334,0,0,0,0,0,2,0,26.3,0.42383362442356765,0.9672302801785385,0.006977420999019134,0.25390073868688495,0.8942922964676824,128.16946212553313,451.44005178584115,504.80145425490105,2.1604969187613827,0.2701351653522939
pentyl ethanoate,CCCCCOC(C)=O,3.613463107227027,3.613463107227027,0,0,0,0,0,0,0,0,0,130.099379688,1.7397,0.8571428571428571,0,0,0,0,0,2,0,26.3,0.5286117493578221,0.9805464874206333,0.006284992280041471,0.19628699907802796,0.953582310876198,151.72370440364423,737.08926897604,772.9686892983221,2.5263189146717,0.21983519241736885
isopentyl ethanoate,CC(C)CCOC(C)=O,3.840222606944343,3.840222606944343,0,0,0,0,0,0,0,0,0,130.099379688,1.5956000000000001,0.8571428571428571,0,0,0,0,0,2,0,26.3,0.6619360474881293,0.9916173197373378,0.00775170046970419,0.12920948570804922,0.9165447306637428,118.2378929946862,838.7179717898381,915.0867859798352,2.681384299076168,0.16564598633738684
hexyl ethanoate,CCCCCCOC(C)=O,4.550533085368277,4.550533085368277,1,0,0,0,0,0,0,0,0,144.115029752,2.1298000000000004,0.875,0,0,0,0,0,2,0,26.3,0.6976851644495509,0.9934912543410208,0.006439595559167574,0.11390841737073323,0.9439776758852826,146.58959048156552,1214.8118999967528,1286.907446044713,3.0301603685142857,0.1904026507401155
4-methyl-2-pentyl ethanoate,CC(C)CC(C)OC(C)=O,4.074541934925921,4.074541934925921,0,0,0,0,0,0,0,0,0,144.115029752,1.9841,0.875,0,0,0,0,0,2,0,26.3,0.5100324462841411,0.977881197928904,0.005455324263488904,0.2091610927900586,0.9853926812754595,180.62953431942475,850.9757659337276,863.5905077275924,2.563352511178945,0.34568177769825675
"ethanol, 2-(2-ethoxyethoxy)-, acetate",CCOCCOCCOC(C)=O,-6.063785208687608,-6.063785208687608,0,0,0,0,0,0,0,0,0,176.104858992,0.6025999999999998,0.875,0,0,0,0,0,4,0,44.760000000000005,0.6825311420314021,0.9927453287382985,0.004129519681976273,0.1202360689156452,0.9286751488395291,224.88696515791662,1736.9740854270635,1870.3785576663524,3.297566705796866,0.15281073403595566
"acetic acid, phenylmethyl ester",CC(=O)OCc1ccccc1,0.10536051565782635,0.10536051565782635,0,0,0,0,0,0,0,0,0,150.06807956,1.7496999999999998,0.2222222222222222,0,0,0,1,0,2,0,26.3,0.6081121977978539,0.987613363560918,0.006032066583007945,0.15690711939198293,0.9791672695850063,162.3269995631805,1012.989630796365,1034.5419646488933,2.7124736774433083,0.25667988736703673
2-ethylhexyl ethanoate,CCCCC(CC)COC(C)=O,4.509860006183766,4.509860006183766,0,0,0,0,0,0,0,0,0,172.14632988,2.765900000000001,0.9,0,0,0,0,0,2,0,26.3,0.36939958113969285,0.9561436321755064,0.0015632360817162795,0.29289819844142084,0.7517876930280089,480.91756697594894,1234.3807853287312,1641.9273643027602,3.1215691997511925,0.14629975381222346
2-ethoxyethyl ethanoate,CCOCCOC(C)=O,-0.40546510810816444,-0.40546510810816444,0,0,0,0,0,0,0,0,0,132.078644244,0.5860000000000001,0.8333333333333334,0,0,0,0,0,3,0,35.53,0.6166409921947636,0.9886621186187481,0.006799144048691847,0.15015730154837117,0.9203172887081877,135.35781594232535,829.6109272673199,901.4401201044601,2.65729655409546,0.17303519152197172
2-butoxyethyl ethanoate,CCCCOCCOC(C)=O,-0.587786664902119,-0.587786664902119,0,0,0,0,0,0,0,0,0,160.109944372,1.3662,0.875,0,0,0,0,0,3,0,35.53,0.7431127349061157,0.9954438416787278,0.006220070538023286,0.09534966210687786,0.9739223958904489,156.57738765772223,1599.3158356339532,1642.138883326235,3.2564908694274024,0.14784746150401046
"2-(2-butoxyethoxy)-ethanol, ethanoate",CCCCOCCOCCOC(C)=O,-3.332204510175204,-3.332204510175204,0,0,0,0,0,0,0,0,0,204.13615912,1.3828,0.9,0,0,0,0,0,4,0,44.760000000000005,0.8540462541071362,0.9986719060093512,0.005568544980191495,0.05152110390557989,0.9831362844319,176.55173621280355,3368.996484787237,3426.784809121345,4.13119810450723,0.11180653863211965
"1,2-ethanediol, diethanoate",CC(=O)OCCOC(C)=O,-4.787491742782046,-4.787491742782046,0,0,0,0,0,0,0,0,0,146.0579088,0.11260000000000003,0.6666666666666666,0,0,0,0,0,4,0,52.6,0.6622222249865272,0.9915990275180806,0.007395330756880036,0.12934979174779035,0.9323997696871898,126.07952238238406,908.8264932101367,974.7176294509793,2.6221337768430693,0.17225573473360573
methyl propanoate,CCC(=O)OC,2.827894089192895,2.827894089192895,0,0,0,0,0,0,0,0,0,88.052429496,0.5694,0.75,0,0,0,0,0,2,0,26.3,0.3404654129450999,0.9511705714841043,0.010762609783167731,0.3086657479258143,0.830263109038327,77.14328826980456,207.5035108065234,249.92500395069885,1.7417478513703093,0.293551571717534
ethyl propanoate,CCOC(=O)CC,3.2352591940639006,3.2352591940639006,0,0,0,0,0,0,0,0,0,102.06807956,0.9595,0.8,0,0,0,0,0,2,0,26.3,0.6295910158077817,0.989607185378991,0.013658948857671944,0.14379714408245947,0.884460558933308,64.75319353996447,398.28082898664263,450.3093156205676,2.1145550230968237,0.15145378027087528
propyl propanoate,CCCOC(=O)CC,3.6888794541139363,3.6888794541139363,0,0,0,0,0,0,0,0,0,116.083729624,1.3496000000000001,0.8333333333333334,0,0,0,0,0,2,0,26.3,0.47570271708120093,0.9741602789575906,0.007774007480818482,0.225857811246964,0.9496649657891837,122.1589981913934,513.6422787318141,540.8668290768954,2.2505242215303216,0.22280491005163106
isopropyl propanoate,CCC(=O)OC(C)C,4.074541934925921,4.074541934925921,0,0,0,0,0,0,0,0,0,116.083729624,1.3479999999999999,0.8333333333333334,0,0,0,0,0,2,0,26.3,0.5033159503898647,0.9781257566673679,0.008320302493837048,0.20801443253747767,0.91486099072258,109.95525600183754,483.59036060092683,528.5943607880528,2.1977597626460916,0.22165301013450503
pentyl propanoate,CCCCCOC(=O)CC,4.320081509309298,4.320081509309298,0,0,0,0,0,0,0,0,0,144.115029752,2.1298000000000004,0.875,0,0,0,0,0,2,0,26.3,0.6536510153233412,0.9911033712667802,0.0058096056774469,0.13309435549121817,0.9259647732409311,159.38513294207903,1108.8751129827276,1197.534879325484,2.923881622262425,0.17790660103893605
"propanoic acid, 2-hydroxy-, ethyl ester",CCOC(=O)C(C)O,-2.833213344056216,-2.833213344056216,0,0,0,0,0,0,0,0,0,118.06299418,-0.06970000000000004,0.8,0,0,0,0,0,3,1,46.53,0.38892068101936317,0.9613155129612885,0.006602458839391867,0.27544960435617755,0.866956763970301,131.30816640579826,413.2825069621182,476.7048648071634,2.07910748102342,0.3061696296075259
methyl butanoate,CCCC(=O)OC,3.1666958172060795,3.1666958172060795,0,0,0,0,0,0,0,0,0,102.06807956,0.9595,0.8,0,0,0,0,0,2,0,26.3,0.49068244250501236,0.9763752734962597,0.011241952817339858,0.21608175606724425,0.9335388626016357,83.04063162066673,358.760768163852,384.30191022153963,2.0110327300155095,0.2553941908767648
ethyl butanoate,CCCC(=O)OCC,3.65222885547184,3.65222885547184,0,0,0,0,0,0,0,0,0,116.083729624,1.3496000000000001,0.8333333333333334,0,0,0,0,0,2,0,26.3,0.45626683441992244,0.971474208239297,0.007748101711549557,0.2371452355115549,0.9459154133261521,122.08350490754937,486.96179265766057,514.8047973394804,2.19943379471261,0.22957943076505435
propyl butanoate,CCCOC(=O)CCC,4.02059971879125,4.02059971879125,0,0,0,0,0,0,0,0,0,130.099379688,1.7397,0.8571428571428571,0,0,0,0,0,2,0,26.3,0.6038354480311149,0.9872930431486379,0.008039131507578,0.15891018516854744,0.9774996728335015,121.59269591647707,747.9496695018936,765.1661584026868,2.5056554770518615,0.20903602481412029
(2-methylpropyl)-2-methylpropanoate,CC(C)COC(=O)C(C)C,4.833563189625014,4.833563189625014,0,0,0,0,0,0,0,0,0,144.115029752,1.8416000000000001,0.875,0,0,0,0,0,2,0,26.3,0.415326386105698,0.965597302624817,0.00410377527186176,0.26004201422785,0.909170503113017,221.544905089443,774.5751909374442,851.9581181805659,2.5312874415006803,0.29747014359315077
"3-oxobutanoic acid, methyl ester",COC(=O)CC(C)=O,-3.6109179126442243,-3.6109179126442243,0,0,0,0,0,0,0,0,0,116.047344116,0.13849999999999985,0.6,0,0,0,0,0,3,0,43.370000000000005,0.5218311223599474,0.9802490985528672,0.00903919118252106,0.19776679394248958,0.9114301589306667,100.83094167684878,464.69055479750364,509.8476830552774,2.1518785744859845,0.20142274512065145
methyl pentanoate,CCCCC(=O)OC,3.473768074496991,3.473768074496991,0,0,0,0,0,0,0,0,0,116.083729624,1.3496000000000001,0.8333333333333334,0,0,0,0,0,2,0,26.3,0.7450076992041862,0.9955986266487721,0.013576729218455577,0.09371965970424283,0.9281084502603989,68.36023870894996,676.9733843231422,729.4119390176915,2.519505144415259,0.13361423108860382
ethyl pentanoate,CCCCC(=O)OCC,3.575869849896834,3.575869849896834,0,0,0,0,0,0,0,0,0,130.099379688,1.7397,0.8571428571428571,0,0,0,0,0,2,0,26.3,0.7722484296372676,0.9965721786373187,0.01113876367488599,0.0827278234094687,0.9359844731110802,84.02947584042899,950.7113982803296,1015.734155418518,2.8062634181718513,0.10816522722032933
"2-methylbutanoic acid, ethyl ester",CCOC(=O)C(C)CC,4.166811207610925,4.166811207610925,1,0,0,0,0,0,0,0,0,130.099379688,1.5956000000000001,0.8571428571428571,0,0,0,0,0,2,0,26.3,0.24762634091631813,0.923053319146197,0.003607265643275848,0.38467202915365306,0.8017887292280494,222.27049752286197,463.2881162320128,577.8181949228194,2.2027623393212212,0.23767487429094059
methyl hexanoate,CCCCCC(=O)OC,3.729051041923771,3.729051041923771,0,0,0,0,0,0,0,0,0,130.099379688,1.7397,0.8571428571428571,0,0,0,0,0,2,0,26.3,0.7291951113493185,0.9949479663346938,0.009530315345523826,0.1003919532953561,0.9407708245070451,98.71350426498782,925.0421149206596,983.2810402101626,2.776379602518517,0.15140922202876692
ethyl hexanoate,CCCCCC(=O)OCC,4.101154997179608,4.101154997179608,0,0,0,0,0,0,0,0,0,144.115029752,2.1298000000000004,0.875,0,0,0,0,0,2,0,26.3,0.7169728450334225,0.9943612712726848,0.007325344277497221,0.10604556658800063,0.9614924580815103,131.255599963421,1190.066435649306,1237.728310447567,2.978658439313134,0.1535841598203449
ethyl heptanoate,CCCCCCC(=O)OCC,3.912023005428146,3.912023005428146,0,0,0,0,0,0,0,0,0,158.130679816,2.5199000000000007,0.8888888888888888,0,0,0,0,0,2,0,26.3,0.6961964571137602,0.993456196885674,0.004637761729841464,0.11421376830072993,0.9232137786322512,199.06451267038463,1609.080093129533,1742.9116964798754,3.3496873399046767,0.11816629809042392
methyl octanoate,CCCCCCCC(=O)OC,4.479013221681097,4.479013221681097,0,0,0,0,0,0,0,0,0,158.130679816,2.5199000000000007,0.8888888888888888,0,0,0,0,0,2,0,26.3,0.8153971399666932,0.9978072676810092,0.008090393701252396,0.06618652856102045,0.9757478089282168,120.60572636621757,1778.0170044352371,1822.2095793258823,3.428826748377905,0.1280459447966859
ethyl octanoate,CCCCCCCC(=O)OCC,4.4663543176889515,4.4663543176889515,0,0,0,0,0,0,0,0,0,172.14632988,2.910000000000001,0.9,0,0,0,0,0,2,0,26.3,0.832751236825044,0.9982243387866427,0.006749661757861098,0.059566512857224495,0.9803833187716514,145.24925158358235,2390.603990163579,2438.438052127234,3.7996912021647953,0.10465821874566074
methyl nonanoate,CCCCCCCCC(=O)OC,4.961845129926823,4.961845129926823,0,0,0,0,0,0,0,0,0,172.14632988,2.910000000000001,0.9,0,0,0,0,0,2,0,26.3,0.6190076761426699,0.9888394275451562,0.0032357627070174525,0.14898518896913143,0.9179873578684511,283.7004567354697,1748.0491484198901,1904.219195870874,3.3799363354502154,0.19663410312405122
ethyl nonanoate,CCCCCCCCC(=O)OCC,4.3428059215206005,4.3428059215206005,0,0,0,0,0,0,0,0,0,186.161979944,3.3001000000000023,0.9090909090909091,0,0,0,0,0,2,0,26.3,0.5994410184364883,0.9874426998311815,0.002377389924079956,0.1579775760989736,0.8952450489443864,376.5663511385681,2133.9684389425615,2383.669634876837,3.6243109850150432,0.13963298302400695
methyl decanoate,CCCCCCCCCC(=O)OC,4.841054141575701,4.841054141575701,1,0,0,0,0,0,0,0,0,186.161979944,3.3001000000000023,0.9090909090909091,0,0,0,0,0,2,0,26.3,0.7848159620822267,0.9969065776092401,0.004590971055170393,0.07859564567730258,0.9865736203867537,214.89432377833566,2697.4658606536696,2734.175944818205,3.892919814822867,0.13707882606326635
ethyl decanoate,CCCCCCCCCC(=O)OCC,4.1716199421464,4.1716199421464,0,0,0,0,0,0,0,0,0,200.177630008,3.6902000000000026,0.9166666666666666,0,0,0,0,0,2,0,26.3,0.5962873676217689,0.9871538750893047,0.001923175043734782,0.1597724222016097,0.9133812985441129,474.9340428057645,2715.086037772819,2972.5658299557253,3.9219510755427645,0.13777325927561065
methyl dodecanoate,CCCCCCCCCCCC(=O)OC,4.7914997641795845,4.7914997641795845,0,0,0,0,0,0,0,0,0,214.193280072,4.080300000000003,0.9230769230769231,0,0,0,0,0,2,0,26.3,0.8401572970083204,0.9983926350745207,0.0038997803337137422,0.05667579932347283,0.9768922018654698,250.49928926001328,4317.7300571321675,4419.863367613178,4.57886714884983,0.103834869309589
ethyl dodecanoate,CCCCCCCCCCCC(=O)OCC,4.866534950122499,4.866534950122499,0,0,0,0,0,0,0,0,0,228.208930136,4.470400000000004,0.9285714285714286,0,0,0,0,0,2,0,26.3,0.8517252032254041,0.9986159917279245,0.003847219711610824,0.05259373598874691,0.9930864915466687,258.130953256856,4874.085438317155,4908.017055720977,4.688475776766501,0.09526208477455182
propyl dodecanoate,CCCCCCCCCCCC(=O)OCCC,4.866534950122499,4.866534950122499,0,0,0,0,0,0,0,0,0,242.2245802,4.8605000000000045,0.9333333333333333,0,0,0,0,0,2,0,26.3,0.6843245729172048,0.9926686497683428,0.0017919209782289698,0.12086749673545612,0.9748278731353421,544.0127578052047,4387.604723960269,4500.902000112494,4.410926919320132,0.15917306396964773
butyl dodecanoate,CCCCCCCCCCCC(=O)OCCCC,4.947660494934867,4.947660494934867,0,0,0,0,0,0,0,0,0,256.240230264,5.250600000000005,0.9375,0,0,0,0,0,2,0,26.3,0.7369517141229026,0.995260611087698,0.0018228866102463416,0.09724359113762682,0.9466693504037823,519.3243206037106,5055.638232642076,5340.447781990299,4.613394772945175,0.11567003133293148
2-ethylhexyl dodecanoate,CCCCCCCCCCCC(=O)OCC(CC)CCCC,5.809142990314028,5.809142990314028,0,0,0,0,0,0,0,0,0,312.3028305200011,6.666900000000007,0.95,0,0,0,0,0,2,0,26.3,0.7294652464933019,0.9947855452130779,0.0010717205840916723,0.10198881818669829,0.9947697314098402,928.1987732399008,9053.385074631884,9100.985674142848,5.525251033383666,0.16107715382146354
methyl tetradecanoate,CCCCCCCCCCCCCC(=O)OC,5.298317366548036,5.298317366548036,0,0,0,0,0,0,0,0,0,242.2245802,4.8605000000000045,0.9333333333333333,0,0,0,0,0,2,0,26.3,0.7197617826037325,0.9944983512292012,0.0019071874311459946,0.10475222862736913,0.958070328441977,502.347232786811,4594.498700548227,4795.575610842519,4.517179143545054,0.16236830035338015
methyl hexadecanoate,CCCCCCCCCCCCCCCC(=O)OC,5.843044541989709,5.843044541989709,0,0,0,0,0,0,0,0,0,270.2558803280004,5.640700000000005,0.9411764705882353,0,0,0,0,0,2,0,26.3,0.7550567989856609,0.9959733255681003,0.001347929043215964,0.08965006835925399,0.9346462578143916,693.3942573004143,7228.977731269345,7734.453191064854,5.380067694101742,0.08458497295765788
methyl octadecanoate,CCCCCCCCCCCCCCCCCC(=O)OC,6.3771270279199666,6.3771270279199666,0,0,0,0,0,0,0,0,0,298.28718045600107,6.420900000000007,0.9473684210526315,0,0,0,0,0,2,0,26.3,0.7875297006013575,0.9970538964847052,0.0011371754577847424,0.07670415571966624,0.9447751485619321,830.8085987033058,10233.178501242512,10831.337505880325,6.055925538271132,0.06917386683196658
methyl eicosanoate,CCCCCCCCCCCCCCCCCCCC(=O)OC,6.907755278982137,6.907755278982137,0,0,0,0,0,0,0,0,0,326.3184805840012,7.201100000000008,0.9523809523809523,0,0,0,0,0,2,0,26.3,0.7368390868340293,0.9951455612548371,0.0008442394298743192,0.09841398231346565,0.9852391707070354,1167.0139250114232,11683.175547347964,11858.212599245104,6.1506712333360705,0.15099956271768417
methyl docosanoate,CCCCCCCCCCCCCCCCCCCCCC(=O)OC,7.435388021064509,7.435388021064509,0,0,0,0,0,0,0,0,0,354.34978071200123,7.981300000000009,0.9565217391304348,0,0,0,0,0,2,0,26.3,0.8686516823741307,0.9989314370107437,0.0011700693345854144,0.0462167085765568,0.9925580521274499,848.2899455519348,18218.02205151878,18354.61614811371,7.263756536991187,0.07935980166169192
"($Z$,$Z$,$Z$)-9,12,15-octadecatrienoic acid, methyl ester",CC\C=C/C/C=C\C\C=C/CCCCCCCC(=O)OC,1.2729656758128876,1.2729656758128876,0,0,0,0,0,0,0,0,0,292.2402302640009,5.748900000000005,0.631578947368421,0,0,0,0,0,2,0,26.3,0.8310002036615517,0.9981920335740664,0.001686757064509426,0.06010544159450129,0.9726301328998066,576.62727689994,9331.019789332198,9593.595215390487,5.774051802501777,0.07981601701779038
"($Z$,$Z$)-9,12-octadecadienoic acid, methyl ester",CCCCC/C=C\C\C=C/CCCCCCCC(=O)OC,2.7806208939370456,2.7806208939370456,0,0,0,0,0,0,0,0,0,294.25588032800096,5.972900000000005,0.7368421052631579,0,0,0,0,0,2,0,26.3,0.7444474485161636,0.9955458161889058,0.0012049471713110993,0.0942789895404347,0.954751953241434,792.3600104414298,8024.134235283724,8404.417721316368,5.407367801324879,0.10604525874918239
"($Z$)-9-octadecenoic acid, methyl ester",CCCCCCCC/C=C/CCCCCCCC(=O)OC,4.3428059215206005,4.3428059215206005,0,0,0,0,0,0,0,0,0,296.271530392001,6.1969000000000065,0.8421052631578947,0,0,0,0,0,2,0,26.3,0.7898455587929555,0.9971092106995835,0.0013066581860777437,0.07598172107851833,0.9617446309327469,736.033831326355,9316.4063068731,9686.98551281497,5.769571652201776,0.10237417346477812
"($Z$)-13-docosenoic acid, methyl ester",CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC,5.240048458424061,5.240048458424061,0,0,0,0,0,0,0,0,0,352.3341306480012,7.757300000000009,0.8695652173913043,0,0,0,0,0,2,0,26.3,0.8565673542800015,0.9987134895748007,0.0011875191241568165,0.0507086357667467,0.9905515982190444,834.1352809137903,16294.148386099565,16449.57053766358,6.90030790446182,0.09174832347316898
oxacyclohexadecan-2-one,O=C1CCCCCCCCCCCCCCO1,4.049241428279026,4.049241428279026,1,1,0,0,0,0,0,0,0,240.208930136,4.614500000000004,0.9333333333333333,0,1,0,0,0,2,0,26.3,0.16418021487404175,0.8454386259775047,0.0004917621590328549,0.5340725884233983,0.6075440618826152,1235.4428878331505,1405.4007012677762,2313.2490126112307,3.2100483472698973,0.26402612105837164
"carbonic acid, diethyl ester",CCOC(=O)OCC,2.2072749131897207,2.2072749131897207,0,0,0,0,0,0,0,0,0,118.06299418,1.1794,0.8,0,0,0,0,0,3,0,35.53,0.633788956047534,0.9897398814015169,0.011471782991429017,0.1428809545156769,0.9469976735044492,82.55017325658838,547.1325572142721,577.7549116774061,2.26065130337737,0.2066897772822498
"2-hydroxypropanoic acid, butyl ester",CCCCOC(=O)C(C)O,-1.589235205116581,-1.589235205116581,0,0,0,0,0,0,0,0,0,146.094294308,0.7104999999999999,0.8571428571428571,0,0,0,0,0,3,1,46.53,0.610918767298904,0.9882413439139774,0.005958031563064698,0.15290208036222314,0.921106314709779,154.59909954488046,931.3294266623844,1011.0987318068995,2.6781453802460082,0.2184700381154002
methyl propenoate,COC(=O)C=C,2.97631936722431,2.97631936722431,0,0,0,0,0,0,0,0,0,86.036779432,0.34539999999999993,0.25,0,0,0,0,0,2,0,26.3,0.530545488853633,0.9810969034545908,0.016118458880134228,0.1935170949343064,0.8189453439372678,50.8079184261596,215.0141218499222,262.5500266186171,1.7517760048548965,0.07538142826546407
ethyl propenoate,CCOC(=O)C=C,3.5404594489956636,3.5404594489956636,0,0,0,0,0,0,0,0,0,100.052429496,0.7355,0.4,0,0,0,0,0,2,0,26.3,0.6204170962874872,0.9889510311817516,0.013695535631787355,0.14824256448318082,0.8666499797620959,63.27974334575132,369.94360210334975,426.86622136067314,2.0725400334098425,0.09002594058966376
"2-propenoic acid, butyl ester",CCCCOC(=O)C=C,3.863232841258714,3.863232841258714,0,0,0,0,0,0,0,0,0,128.083729624,1.5157,0.5714285714285714,0,0,0,0,0,2,0,26.3,0.7124343757850927,0.9941667016361075,0.010534110007903321,0.10785438960924446,0.9566799327970767,90.81734784232538,805.5595562255876,842.0366400603245,2.6041540063589523,0.1649786315199008
"2-propenoic acid, 2-methylpropyl ester",CC(C)COC(=O)C=C,4.135166556742356,4.135166556742356,0,0,0,0,0,0,0,0,0,128.083729624,1.3716000000000002,0.5714285714285714,0,0,0,0,0,2,0,26.3,0.6190932731399725,0.9888836078325287,0.007644663149948745,0.14869166136714407,0.9005590732418012,117.80232242775003,713.4761245912633,792.2591041395173,2.516641099270841,0.14693312819471882
"2-propenoic acid, 2-ethylhexyl ester",CCCCC(CC)COC(=O)C=C,3.7722610630529876,3.7722610630529876,0,0,0,0,0,0,0,0,0,184.14632988,2.9320000000000013,0.7272727272727273,0,0,0,0,0,2,0,26.3,0.39032174623048466,0.960504182883817,0.0013846071477330456,0.27826554702781847,0.7592588767176459,548.3568952830743,1496.2141192110298,1970.6244669529806,3.300657230648319,0.1221106649071623
"2-propenoic acid, 2-hydroxyethyl ester",OCCOC(=O)C=C,-7.090076835776092,-7.090076835776092,0,0,0,0,0,0,0,0,0,116.047344116,-0.29210000000000025,0.4,0,0,0,0,0,3,1,46.53,0.6113909817024633,0.9883348413864546,0.009769827453839076,0.15229655709047246,0.8973363459819835,91.84771688361529,541.1697823619882,603.0846569240088,2.307098574266489,0.10813602058210592
"2-methyl-2-propenoic acid, ethyl ester",CCOC(=O)C(C)=C,4.104854245834138,4.104854245834138,0,0,0,0,0,0,0,0,0,114.06807956,1.1256000000000002,0.5,0,0,0,0,0,2,0,26.3,0.4195441470624871,0.9667808248401092,0.006857434914337458,0.2556068010078725,0.8402790964831126,122.53548257910043,402.82185052469515,479.3905408460804,2.0979107400166783,0.21677853144161724
"2-methyl-2-propenoic acid, butyl ester",CCCCOC(=O)C(C)=C,3.912023005428146,3.912023005428146,0,0,0,0,0,0,0,0,0,142.099379688,1.9058,0.625,0,0,0,0,0,2,0,26.3,0.640910246469954,0.9903164737815042,0.006520840366555873,0.13882824553010584,0.9210714158413256,141.25041621403926,937.141576295641,1017.4472469538496,2.714671238654456,0.1531938807535194
"2-methyl-2-propenoic acid, 2-methylpropyl ester",CC(C)COC(=O)C(C)=C,3.9633162998156966,3.9633162998156966,0,0,0,0,0,0,0,0,0,142.099379688,1.7617,0.625,0,0,0,0,0,2,0,26.3,0.5507818361757606,0.9833080494570184,0.005081944740584524,0.18194856381140723,0.8694303377093954,171.08221007719845,817.506115836474,940.2778812507037,2.604289802297849,0.15151929071954442
methyl methacrylate,COC(=O)C(C)=C,3.4148834568199065,3.4148834568199065,0,0,0,0,0,0,0,0,0,100.052429496,0.7354999999999999,0.4,0,0,0,0,0,2,0,26.3,0.3815469047904071,0.9578400995474514,0.007248025093760635,0.28730183378970664,0.7311046686607978,100.86950020222191,256.6853178434808,351.09243429352534,1.88124839400272,0.10611079385676074
($E$)-3-hexenyl ethanoate,CC/C=C/CCOC(C)=O,3.4112477175156566,3.4112477175156566,0,0,0,0,0,0,0,0,0,142.099379688,1.9058,0.625,0,0,0,0,0,2,0,26.3,0.7498203940536902,0.9957431121147002,0.007975603316514196,0.09217187573295657,0.9601943003125253,120.39143149513937,1254.1696196247153,1306.16232487165,3.070182973105266,0.1405719264669782
($Z$)-3-hexenyl ethanoate,CC\C=C/CCOC(C)=O,3.473768074496991,3.473768074496991,0,0,0,0,0,0,0,0,0,142.099379688,1.9058,0.625,0,0,0,0,0,2,0,26.3,0.6791961908036207,0.9923637114142423,0.007133562710752381,0.12334611574001951,0.9784559667411731,137.16231375752142,1088.0544028718718,1112.0116181576625,2.8667434537718783,0.20213078665450995
ethenyl ethanoate,CC(=O)OC=C,4.049126048096733,4.049126048096733,0,0,0,0,0,0,0,0,0,86.036779432,0.693,0.25,0,0,0,0,0,2,0,26.3,0.5300098483753708,0.9810317664676718,0.015046278548884396,0.19384703552368218,0.8177727000684458,54.350495865908286,229.28569237208035,280.3782669107071,1.8098966058712032,0.07346584716756673
methyl benzoate,COC(=O)c1ccccc1,1.0308148658285035,1.0308148658285035,0,0,0,0,0,0,0,0,0,136.052429496,1.4732,0.125,0,0,0,1,0,2,0,26.3,0.5250679130251034,0.9804185670829522,0.005543653533436254,0.196924943364244,0.8074997148701382,145.66200971971753,597.2937166142664,739.6828823776401,2.333424921554234,0.03295201818279565
ethyl benzoate,CCOC(=O)c1ccccc1,1.9968877536502025,1.9968877536502025,0,0,0,0,0,0,0,0,0,150.06807956,1.8633,0.2222222222222222,0,0,0,1,0,2,0,26.3,0.5513555280090013,0.983360849802228,0.005018022971056838,0.1816629821296572,0.8681448586066015,173.00535761074104,826.7711448993196,952.3423846871731,2.5493908434742236,0.12314575256312002
2-hydroxybenzoic acid methyl ester,COC(=O)c1ccccc1O,-2.3978952727983707,-2.3978952727983707,0,0,0,0,0,0,0,0,0,152.047344116,1.1787999999999998,0.125,0,0,0,1,0,3,1,46.53,0.39161177604401615,0.9594038473185118,0.003050133014316267,0.28203591571010533,0.7218634983482732,236.6662355248431,605.7409968043953,839.1350971345929,2.35073867849368,0.031160399006622777
"1,4-benzenedicarboxylic acid, dimethyl ester",COC(=O)c1ccc(cc1)C(=O)OC,2.577021938695806,2.577021938695806,0,0,0,0,0,0,0,0,0,194.0579088,1.2597999999999998,0.2,0,0,0,1,0,4,0,52.60000000000001,0.7089054850617144,0.9940590185796092,0.004115906704665556,0.10884239789964308,0.8944361546089704,217.3120575340274,1785.809251190121,1996.5754313351085,3.2091467425768454,0.029347919550806387
benzyl benzoate,O=C(OCc1ccccc1)c2ccccc2,-0.587786664902119,-0.587786664902119,0,0,0,0,0,0,0,0,0,212.083729624,3.0436000000000014,0.07142857142857142,0,0,0,2,0,2,0,26.3,0.5850297328811004,0.9862570959126664,0.002314882607295761,0.16521785848361997,0.9106432809614808,393.3863765235559,2168.2562883386818,2381.016072560685,3.412270973445801,0.18962581728252897
dimethyl phthalate,COC(=O)c1ccccc1C(=O)OC,-3.7974421872524924,-3.7974421872524924,1,1,0,0,0,0,0,0,0,194.0579088,1.2597999999999998,0.2,0,0,0,1,0,4,0,52.60000000000001,0.1971328005831095,0.8715525272974237,0.0009697406678629854,0.49030214374554115,0.6011642463476179,619.9226930148261,760.0932675779939,1264.3687181929922,2.609386194639834,0.09125046636203522
"1,4-cyclohexanedicarboxylic acid, dimethyl ester",COC(=O)C1CCC(CC1)C(=O)OC,-4.605170185988091,-4.605170185988091,0,0,0,0,0,0,0,0,0,200.104858992,1.1387999999999998,0.8,1,0,0,0,0,4,0,52.60000000000001,0.6674536031146087,0.9916812851028134,0.0039852570385741325,0.12871763195783525,0.979073211086079,245.67379258337056,1868.6843855478057,1908.625794668498,3.169496246321537,0.2119404618287819
diethyl phthalate,CCOC(=O)c1ccccc1C(=O)OCC,-2.7178779586938613,-2.7178779586938613,1,1,1,1,1,1,1,0,0,222.089208928,2.04,0.3333333333333333,0,0,0,1,0,4,0,52.60000000000001,0.21610200308216185,0.8975908734300284,0.0008178483718250368,0.440829472625321,0.6591766916771075,805.9888781170379,1205.2031799091997,1828.346170497726,2.939093389564664,0.1304704882436666
dipropyl phthalate,CCCOC(=O)c1ccccc1C(=O)OCCC,-2.516676709722775,-2.516676709722775,1,1,0,0,0,0,0,0,0,250.120509056,2.8202000000000016,0.42857142857142855,0,0,0,1,0,4,0,52.60000000000001,0.15877571197373053,0.8674563579399094,0.0006265358282143047,0.49751328330973027,0.700229409367676,1117.6206975479854,1573.0049974442763,2246.4137843977987,3.140458673744756,0.25043637324436563
diallyl phthalate,C=CCOC(=O)c1ccccc1C(=O)OCC=C,-3.415396779635992,-3.415396779635992,0,0,0,0,0,0,0,0,0,246.089208928,2.3722000000000003,0.14285714285714285,0,0,0,1,0,4,0,52.60000000000001,0.196558187335853,0.8838398832559277,0.0006195151470529176,0.4677895475169876,0.6475724950572873,1045.289204207259,1447.0193736006033,2234.5287742225573,3.097930214519667,0.16169031679024523
bis(2-methoxyethyl) phthalate,COCCOC(=O)c1ccccc1C(=O)OCCOC,-3.1354942159291497,-3.1354942159291497,0,0,0,0,0,0,0,0,0,282.1103382960005,1.2930000000000001,0.42857142857142855,0,0,0,1,0,6,0,71.06,0.2882927495825323,0.9362557331847375,0.0006164838791283867,0.35131923101178153,0.7713916098381425,1251.2762068146396,2747.427075788346,3561.650192649653,3.659373740603346,0.15184591580599915
dibutyl phthalate,CCCCOC(=O)c1ccccc1C(=O)OCCCC,-2.5086519809324073,-2.5086519809324073,1,1,1,1,1,1,1,0,0,278.1518091840006,3.600400000000003,0.5,0,0,0,1,0,4,0,52.60000000000001,0.22437653260242665,0.9003385691936914,0.00039680558445974657,0.43519014329630307,0.649806197710366,1637.5933786191076,2445.180211794548,3762.937658043734,3.7541110025590485,0.11633158098424556
diisobutyl phthalate,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,-2.4188833452006357,-2.4188833452006357,1,1,0,0,0,0,0,0,0,278.1518091840006,3.3122000000000025,0.5,0,0,0,1,0,4,0,52.60000000000001,0.3912962264874652,0.9618328548478196,0.0008724010264845085,0.2736376423946333,0.8361360397433774,958.4308298131341,2928.612274959543,3502.554770702597,3.6433538467614084,0.17232234887658757
butyl benzyl phthalate,CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2,-2.507841478467067,-2.507841478467067,1,1,1,0,0,0,0,0,0,312.13615912000057,4.000500000000003,0.2631578947368421,0,0,0,2,0,4,0,52.60000000000001,0.2562935360693769,0.9251240526617786,0.0004423645280164549,0.37966496702572755,0.7614837308193935,1721.3941954927004,3452.5536671541363,4533.982181653469,3.9420047047349285,0.19578895437496022
dihexyl phthalate,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,0.715079840756756,0.715079840756756,1,0,0,0,0,0,0,0,0,334.21440944000085,5.160800000000005,0.6,0,0,0,1,0,4,0,52.60000000000001,0.48132828519762627,0.9757087893585435,0.0006265229659632264,0.21907158274976077,0.8548006798737423,1364.3564981844809,5323.615448428242,6227.902683950325,4.394175687758647,0.11042492597328957
butyl 2-ethylhexyl phthalate,CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC,-1.9804065847987888,-1.9804065847987888,1,1,0,0,0,0,0,0,0,334.21440944000085,5.016700000000005,0.6,0,0,0,1,0,4,0,52.60000000000001,0.25622992691169266,0.9227108842450895,0.00034388884680525025,0.3854927030381315,0.7199256096635933,2093.483450689806,3909.6780242022373,5430.669463236834,4.134389506135515,0.16274206122567175
dicyclohexyl phthalate,O=C(OC1CCCCC1)c2ccccc2C(=O)OC3CCCCC3,-4.59511985013459,-4.59511985013459,0,0,0,0,0,0,0,0,0,330.18310931200074,4.665600000000004,0.6,2,0,0,1,0,4,0,52.60000000000001,0.38035461348238764,0.9596419853378044,0.0005491762141730189,0.281224572142829,0.8161287158687611,1486.096256185703,4312.7306407714195,5284.375561005178,4.095263430891897,0.17817324854711714
diheptyl phthalate,CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,0.5276327420823718,0.5276327420823718,0,0,0,0,0,0,0,0,0,362.24570956800096,5.941000000000006,0.6363636363636364,0,0,0,1,0,4,0,52.60000000000001,0.7069853220976415,0.9939568360836845,0.000871112366000118,0.10977161747242191,0.9381435871818996,1076.9489950987247,9203.952868123557,9810.8146704615,5.264213900737951,0.08563174552870198
dioctyl phthalate,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,0.0051676592851074765,0.0051676592851074765,1,1,1,1,1,0,0,0,0,390.2770096960011,6.721200000000008,0.6666666666666666,0,0,0,1,0,4,0,52.60000000000001,0.37023544736959685,0.9565204809765122,0.000220199950672593,0.2916651667108391,0.7582172112264588,3443.312357293955,8951.287266735519,11805.703081121452,5.566078106779124,0.08519569273039554
diisooctyl phthalate,CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,1.2628643221541276,1.2628643221541276,0,0,0,0,0,0,0,0,0,390.2770096960011,6.433000000000007,0.6666666666666666,0,0,0,1,0,4,0,52.60000000000001,0.46107828189097355,0.9729770316602748,0.0003876854790060711,0.23090191827172135,0.8802434125114751,2270.509111582409,8655.626178756032,9833.218920730287,5.15520353794266,0.17705248876403956
bis(2-ethylhexyl)-phthalate,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,-1.3718198062840194,-1.3718198062840194,1,1,1,1,1,1,1,0,0,390.2770096960011,6.433000000000007,0.6666666666666666,0,0,0,1,0,4,0,52.60000000000001,0.592911176340842,0.9866035622901466,0.0006701804654308766,0.1631361728017202,0.9576158320878467,1428.8924871484733,8387.655812594432,8758.894257530395,4.876502845465688,0.19607065528206546
dinonyl phthalate,CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC,2.2072749131897207,2.2072749131897207,0,0,0,0,0,0,0,0,0,418.3083098240012,7.501400000000008,0.6923076923076923,0,0,0,1,0,4,0,52.60000000000001,0.7990823442768813,0.9973701979826015,0.0008421829082755874,0.07247543153473525,0.9701558675833477,1151.9538784867905,15420.050501717058,15894.4052362723,6.227205312769259,0.07475324099396938
diisononyl phthalate,CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,0.16010263207867048,0.16010263207867048,1,1,1,1,0,0,0,0,0,418.3083098240012,7.2132000000000085,0.6923076923076923,0,0,0,1,0,4,0,52.60000000000001,0.2524941369393059,0.9220032439459093,0.0001771773114972358,0.3871821511294394,0.7301861231732324,4121.216858991702,7772.195469871462,10644.12924761589,5.188350692754495,0.18618573361432253
didecyl phthalate,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC,3.079113882493042,3.079113882493042,0,0,0,0,0,0,0,0,0,446.33960995200124,8.281600000000006,0.7142857142857143,0,0,0,1,0,4,0,52.60000000000001,0.44313846348363234,0.970007951435088,0.00018830847010209938,0.24307318682385362,0.7914965380375768,4203.191378531372,13686.45990241528,17291.87588912171,6.275494905007689,0.06053457518737236
diisodecyl phthalate,CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C,-0.9185656181898545,-0.9185656181898545,1,1,1,1,1,1,0,0,0,446.33960995200124,7.993400000000009,0.7142857142857143,0,0,0,1,0,4,0,52.60000000000001,0.3151245876727975,0.94129982942543,0.00013884011852723172,0.3375716681293862,0.7121544362330409,5129.313081747051,10821.000133797497,15194.738083828355,5.904527679235225,0.0850722253570074
diundecyl phthalate,CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,0.20775772198083287,0.20775772198083287,1,1,1,1,1,1,1,0,0,474.37091008000135,9.061800000000002,0.7333333333333333,0,0,0,1,0,4,0,52.60000000000001,0.7895894144290284,0.9970299128259099,0.0005782290371865154,0.07701527725301271,0.9967104807257805,1723.7295545991035,22308.03256555829,22381.65745915917,6.991740107690275,0.11335883081397334
ditridecyl phthalate,CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,5.626821433520073,5.626821433520073,0,0,0,0,0,0,0,0,0,530.4335103360015,10.622199999999992,0.7647058823529411,0,0,0,1,0,4,0,52.60000000000001,0.6116064581687654,0.987875119486132,0.0002742606693761249,0.15525059838937968,0.980112071772694,3573.651570245949,22560.808658030273,23018.600941446766,6.804260331245707,0.1970811487439859
"propanedioic acid, dimethyl ester",COC(=O)CC(=O)OC,-3.6375861597263857,-3.6375861597263857,0,0,0,0,0,0,0,0,0,132.042258736,-0.2775000000000001,0.6,0,0,0,0,0,4,0,52.60000000000001,0.5377056452342334,0.9817010316959411,0.007474076317581802,0.19042868577796984,0.9373206402317095,125.40956238656321,617.2860502981575,658.564448282673,2.302864100174796,0.16135372939230924
"butanedioic acid, dimethyl ester",COC(=O)CCC(=O)OC,-3.4011973816621555,-3.4011973816621555,0,0,0,0,0,0,0,0,0,146.0579088,0.11259999999999981,0.6666666666666666,0,0,0,0,0,4,0,52.60000000000001,0.7571172804633606,0.996050286946705,0.008999996588929715,0.08879091098409969,0.9224227869945331,102.49145962223393,1064.753776935666,1154.3012509533512,2.8182931897463868,0.08932734610815013
di-(2-ethylhexyl)-adipate,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,-3.1354942159291497,-3.1354942159291497,0,0,0,0,0,0,0,0,0,370.3083098240012,6.066000000000007,0.9090909090909091,0,0,0,0,0,4,0,52.60000000000001,0.7933182046622577,0.9971696007879439,0.0009767625000578757,0.07518502021288914,0.986857487398809,1010.3351503977017,13261.375805033644,13437.984688132032,6.114534606404495,0.11341776744002952
diethyl adipate,CCOC(=O)CCCCC(=O)OCC,-0.9932517730102834,-0.9932517730102834,0,0,0,0,0,0,0,0,0,202.120509056,1.673,0.8,0,0,0,0,0,4,0,52.60000000000001,0.7212305712920724,0.9945597478820556,0.0034860956666965936,0.10416769121364762,0.9595845714467875,275.2605387780666,2535.6784148918227,2642.4751818057293,3.671765837384982,0.15167486291939922
"decanedioic acid, dibutyl ester",CCCCOC(=O)CCCCCCCCC(=O)OCCCC,-5.3471075307174685,-5.3471075307174685,0,0,0,0,0,0,0,0,0,314.24570956800096,4.7938000000000045,0.8888888888888888,0,0,0,0,0,4,0,52.60000000000001,0.8815300790401137,0.999144083734437,0.0022470895983586355,0.041365443772216494,0.9876501644363415,439.52415834142124,10494.172615433517,10625.394490186321,5.854817731183781,0.06420691943216066
"hexanedioic acid, dioctyl ester",CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC,-3.1354942159291497,-3.1354942159291497,0,0,0,0,0,0,0,0,0,370.3083098240012,6.354200000000008,0.9090909090909091,0,0,0,0,0,4,0,52.60000000000001,0.7593337091225361,0.9961104054543903,0.0007213939996396993,0.08811390438228196,0.9526993687690068,1320.6366690668804,14278.90104080117,14987.835101907429,6.424193560700954,0.07106155533409941
emamectin benzoate,CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](CC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/6CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C.CC[C@H]8C[C@@H](O[C@@H](C)[C@@H]8O[C@H]9C[C@H](OC)[C@@H](O)[C@H](C)O9)O[C@H]/%10[C@@H](C)/C=C/C=C/%11CO[C@@H]%12[C@H](O)C(=C[C@@H](C(=O)O[C@H]%13C[C@@H](C\C=C%10C)O[C@@]%14(C%13)O[C@H](C(C)C)[C@@H](C)C=C%14)[C@]%11%12O)C,-8.66561319653451,-8.66561319653451,0,0,0,0,0,0,0,0,0,1727.0102347920035,12.387099999999986,0.7731958762886598,2,12,0,0,0,26,6,321.65999999999997,0.1855649560031213,0.8943597856863401,3.5426719746135897e-05,0.44734838073595834,0.8447206935962918,23844.16902410018,45024.55773535812,53301.11843676014,5.945233040570608,0.4258537276019893
dimethyl ether,COC,4.14169728868852,4.14169728868852,1,1,1,1,0,0,0,0,0,46.041864812,0.26260000000000006,1.0,0,0,0,0,0,1,0,9.23,0.46782180509461646,0.9738663888067135,0.06811486658869094,0.2271216782972755,0.8862056694305017,13.010458858883501,50.76548610011379,57.28409087332626,1.1462543810342052,0.395380478114058
diethyl ether,CCOCC,4.59435722321632,4.59435722321632,1,1,0,0,0,0,0,0,0,74.07316494,1.0428000000000002,1.0,0,0,0,0,0,1,0,9.23,0.6946901124437198,0.9933574315644357,0.03365829680922558,0.1150696013537354,0.9372807480350253,27.846945237529695,226.82276948615626,242.00088389917522,1.8303862047482913,0.2317837363385883
diethyl ether-d10,C(C(OC(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])([2H])[2H],4.3428059215206005,4.3428059215206005,0,0,0,0,0,0,0,0,0,84.13593239999997,1.0428000000000002,1.0,0,0,0,0,0,1,0,9.23,0.5174544421621838,0.9793823409938355,0.01745288542341316,0.2020154205733684,0.9480266935987418,54.31919539945858,254.91146699264104,268.88638127370484,1.8530112848555813,0.2998843511874302
methyl propyl ether,CCCOC,5.005647752585217,5.005647752585217,0,0,0,0,0,0,0,0,0,74.07316494,1.0428,1.0,0,0,0,0,0,1,0,9.23,0.3447946577655627,0.950683091146239,0.01669440521039783,0.3101639247376004,0.9305388306381017,55.73956178196341,167.227141856516,179.7100092446897,1.6481121664419087,0.3901025634777534
methyl 2-propyl ether,COC(C)C,4.422848629194137,4.422848629194137,0,0,0,0,0,0,0,0,0,74.07316494,1.0412,1.0,0,0,0,0,0,1,0,9.23,0.27266921664811483,0.9304294719233611,0.011397373952810742,0.36647100536934085,0.7508086091407725,65.87557908070686,134.96279700513062,179.75659224203946,1.6022859673419902,0.3114828208125273
divinyl ether,C=COC=C,7.523941418405954,7.523941418405954,0,0,0,0,0,0,0,0,0,70.041864812,1.29,0.0,0,0,0,0,0,1,0,9.23,0.6368308281379027,0.9900824206245049,0.032437486903277864,0.14048772320142763,0.8836043212922642,27.240221288628078,171.32868762545868,193.89752120597583,1.6732280310996044,0.07819057380359239
methyl butyl ether,CCCCOC,5.426150738057921,5.426150738057921,0,0,0,0,0,0,0,0,0,88.088815004,1.4329,1.0,0,0,0,0,0,1,0,9.23,0.6595620063809045,0.9914199068056363,0.01921208094319234,0.13071560117102932,0.938925188119792,48.87160276370234,351.0428625775614,373.8773514858288,2.0950090826313765,0.2286047273672778
methyl {\it tert}-butyl ether,COC(C)(C)C,4.186839940369897,4.186839940369897,1,0,0,0,0,0,0,0,0,88.088815004,1.4313,1.0,0,0,0,0,0,1,0,9.23,0.08807225798877863,0.7916921461781318,0.008683533039880257,0.610920244941894,0.9952194862426782,114.60997288453939,186.70535029214375,187.6021851190088,1.6652967663106815,0.6824324623741779
ethyl propyl ether,CCCOCC,4.7928403671892825,4.7928403671892825,0,0,0,0,0,0,0,0,0,88.088815004,1.4329,1.0,0,0,0,0,0,1,0,9.23,0.45543748182826477,0.9718685328928712,0.012517053293956323,0.23552400041749097,0.9140708439965196,73.02604075656252,283.41474579980064,310.0577462471604,1.9443455152621234,0.3059020975006124
1-ethoxy-butane,CCCCOCC,4.9195734597298975,4.9195734597298975,0,0,0,0,0,0,0,0,0,102.104465068,1.823,1.0,0,0,0,0,0,1,0,9.23,0.7518979641881511,0.9957923489356127,0.017617012196255867,0.09163840789371484,0.9724960126854145,55.202096805728424,585.8222580395478,602.3903958453052,2.4667005808437543,0.20775552668101774
ethyl {\it tert}-butyl ether,CCOC(C)(C)C,5.332983220894043,5.332983220894043,0,0,0,0,0,0,0,0,0,102.104465068,1.8214000000000001,1.0,0,0,0,0,0,1,0,9.23,0.28017565234243835,0.9290662682188789,0.008041773423731108,0.3699133266832195,0.9873998775772781,122.78384698871041,327.74368139740665,331.92598950039473,1.956760632131554,0.5748639663270301
2-methoxy-2-methylbutane,CCC(C)(C)OC,4.9493856048140215,4.9493856048140215,0,0,0,0,0,0,0,0,0,102.104465068,1.8214000000000001,1.0,0,0,0,0,0,1,0,9.23,0.056385728889156904,0.7267500373122232,0.003881481363541339,0.6869020186800169,0.7444248133165847,191.78884131943775,207.84969109536848,279.2084403653205,1.822612612857167,0.6532617462191066
dipropyl ether,CCCOCCC,5.751466929777482,5.751466929777482,1,0,0,0,0,0,0,0,0,102.104465068,1.823,1.0,0,0,0,0,0,1,0,9.23,0.7178740183470634,0.994419421336737,0.015437181323303534,0.10549888373015837,0.9558651663800681,61.919669553736526,561.018781881782,586.9225091718757,2.4331907689335837,0.20233798709013215
diisopropyl ether,CC(C)OC(C)C,5.781474510839639,5.781474510839639,1,0,0,0,0,0,0,0,0,102.104465068,1.8197999999999999,1.0,0,0,0,0,0,1,0,9.23,0.3134704165262722,0.9438725521273227,0.007237195594952563,0.33030986261487066,0.8839195829848782,122.13564928400582,326.83883953105266,369.7608309879974,2.0016133619631926,0.3909328364444882
dibutyl ether,CCCCOCCCC,6.328638016851805,6.328638016851805,0,0,0,0,0,0,0,0,0,130.135765196,2.603200000000001,1.0,0,0,0,0,0,1,0,9.23,0.5122455717099136,0.9793127638790534,0.004200649897266232,0.20235244130864707,0.8410759775425214,200.22520279299894,832.2341310965679,989.487458110755,2.786202489306386,0.16124716614994417
"1,1'-oxybis(3-methylbutane)",CC(C)CCOCCC(C)C,5.0206856299497575,5.0206856299497575,0,0,0,0,0,0,0,0,0,158.167065324,3.095200000000002,1.0,0,0,0,0,0,1,0,9.23,0.7520969105118324,0.9957931423306957,0.005979858287034273,0.0916297860259348,0.974895421998156,163.02985375288185,1734.5566869241409,1779.2233379955514,3.4080088102172326,0.17195781635793364
dimethoxymethane,COCOC,2.830792712978206,2.830792712978206,0,0,0,0,0,0,0,0,0,76.052429496,0.23670000000000002,1.0,0,0,0,0,0,2,0,18.46,0.5761586079566117,0.9854795220557049,0.026596654682570314,0.16979432148590615,0.9174351182578323,34.494380184552256,186.38053079102616,203.15390928674535,1.6691855994743763,0.23819119759497204
trimethoxymethane,COC(OC)OC,0.37106368139083185,0.37106368139083185,0,0,0,0,0,0,0,0,0,106.06299418,0.20920000000000005,1.0,0,0,0,0,0,3,0,27.69,0.19817181358856828,0.8429807791272685,0.0027940022329211688,0.5379436829464431,0.5379439481368009,192.53526063734492,192.53535555154554,357.9096971318342,1.8709965578306862,0.1901495550606349
"1,1-diethoxyethane",CCOC(C)OCC,2.302585092994046,2.302585092994046,0,0,0,0,0,0,0,0,0,118.099379688,1.4054,1.0,0,0,0,0,0,2,0,18.46,0.3002505666082395,0.9386678472917614,0.0039407342244913365,0.34482266813631923,0.7414309652222101,188.14538687087247,404.5465355967538,545.6294039128909,2.1945869652848353,0.20277735356251686
"1,2-diethoxyethane",CCOCCOCC,1.9284754878989034,1.9284754878989034,0,0,0,0,0,0,0,0,0,118.099379688,1.0594000000000001,1.0,0,0,0,0,0,2,0,18.46,0.5453293404399393,0.9821991094072211,0.007842560021742051,0.18784277861994478,0.961482872772524,122.59808915800325,627.5245917148244,652.6633073611595,2.436217557745899,0.2616796621727795
"1,1,1-trimethoxyethane",COC(C)(OC)OC,0.44628710262841936,0.44628710262841936,0,0,0,0,0,0,0,0,0,120.078644244,0.5992999999999999,1.0,0,0,0,0,0,3,0,27.69,0.06062732980731482,0.7552677443491914,0.0035502672547798497,0.6554163824208885,0.7889146017225815,222.21273642440244,267.47404727116765,339.04055861958017,1.8570883396385913,0.5602360408071914
3-oxa-1-heptanol,CCCCOCCO,-1.6036546996557295,-1.6036546996557295,1,0,0,0,0,0,0,0,0,118.099379688,0.7953999999999999,1.0,0,0,0,0,0,2,1,29.46,0.6444225978529285,0.9905672644801775,0.008638435073892498,0.137027349606777,0.9065987439620715,104.94941921853864,694.3651170085121,765.9012563529005,2.5734010259295017,0.17720067322753874
1-methoxy-2-propanol,COCC(C)O,-1.983255595356108,-1.983255595356108,0,0,0,0,0,0,0,0,0,90.06807956,0.013600000000000112,1.0,0,0,0,0,0,2,1,29.46,0.4969666026070417,0.9776203471279855,0.013191902949420882,0.21037693999428012,0.8600838537276893,65.19786091705947,266.5483558885828,309.9097311655551,1.8867775661644461,0.24518637105709018
4-methyl-3-oxa-1-pentanol,CC(C)OCCO,-1.5686159179138452,-1.5686159179138452,0,0,0,0,0,0,0,0,0,104.083729624,0.4037,1.0,0,0,0,0,0,2,1,29.46,0.615366551020004,0.9885813377548965,0.011875695909543727,0.15068821666852092,0.9169541966192057,77.21267061766959,469.84750314480914,512.400188446848,2.2552765618430906,0.2696015316982811
"1,2-dibutoxyethane",CCCCOCCOCCCC,0.010050335853501286,0.010050335853501286,0,0,0,0,0,0,0,0,0,174.161979944,2.6198000000000006,1.0,0,0,0,0,0,2,0,18.46,0.8549394206692926,0.9986783021875163,0.007767100316871733,0.0513969720884407,0.9939916188617088,127.97460806609585,2474.96462682517,2489.925045504337,3.822410224875472,0.11646264959938682
"3,6-dioxa-1-decanol",CCCCOCCOCCO,-7.24422751560335,-7.24422751560335,0,0,0,0,0,0,0,0,0,162.125594436,0.812,1.0,0,0,0,0,0,3,1,38.69,0.7336742077092768,0.9951031482800576,0.0055810019858600485,0.09884191561841393,0.957502256706588,171.56457910828607,1661.9818691220935,1735.747208407241,3.3167435761400026,0.15203385662095886
methoxyethene,COC=C,6.502290170873972,6.502290170873972,0,0,0,0,0,0,0,0,0,58.041864812,0.7763,0.3333333333333333,0,0,0,0,0,1,0,9.23,0.4208361101876087,0.9662005693235837,0.028342726316713474,0.25779150459001354,0.773194947895497,27.280189606867506,81.82156667733072,105.82268663295703,1.3602370601567928,0.14930963259356905
1-(ethenyloxy)butane,CCCCOC=C,5.403677882205863,5.403677882205863,0,0,0,0,0,0,0,0,0,100.088815004,1.9465999999999999,0.6666666666666666,0,0,0,0,0,1,0,9.23,0.7096052152850213,0.9940348363766465,0.016911477227199656,0.10906302796848057,0.9563091092556137,56.54793466046415,495.83535348955803,518.4885814540801,2.3120883820035387,0.1897836897022097
methoxybenzene,COc1ccccc1,3.9818891117885338,3.9818891117885338,1,1,1,0,0,0,0,0,0,108.057514876,1.6952,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.4543418252900341,0.9712147875337586,0.007676641233309903,0.23820545013864897,0.7696164014213042,100.2543140979212,323.91099531137223,420.87330092391903,1.9766514521424734,0.0494397569849415
ethoxybenzene,CCOc1ccccc1,3.9345144396321627,3.9345144396321627,0,0,0,0,0,0,0,0,0,122.07316494,2.0853,0.25,0,0,0,1,0,1,0,9.23,0.5962758897807695,0.9871282705655999,0.008195722225424307,0.1599305394543761,0.8499046031553092,103.70100154429139,551.0889844115852,648.4127540498574,2.3094791179442336,0.061402664265685046
2-phenoxyethanol,OCCOc1ccccc1,-5.298317366548036,-5.298317366548036,0,0,0,0,0,0,0,0,0,138.06807956,1.0576999999999999,0.25,0,0,0,1,0,2,1,29.46,0.524916710531549,0.9805450628820185,0.005956955283045287,0.19629411518865844,0.9163517290253081,153.82887490081262,718.1129977019402,783.6652400555541,2.4477274124109214,0.23320960186279166
"1,2,3-trimethoxybenzene",COc1cccc(OC)c1OC,-1.2809338454620642,-1.2809338454620642,0,0,0,0,0,0,0,0,0,168.078644244,1.7124,0.3333333333333333,0,0,0,1,0,3,0,27.69,0.3070985773153105,0.9384106355417927,0.0020717150476503507,0.3455220385185994,0.702960897901696,339.3135067966822,690.329706407799,982.0314450894772,2.445463624630667,0.11446022061681438
1-methoxy-4-(1-propenyl)-benzene,COc1ccc(\C=C\C)cc1,2.312635428847547,2.312635428847547,0,0,0,0,0,0,0,0,0,148.088815004,2.728300000000001,0.2,0,0,0,1,0,1,0,9.23,0.738467593000568,0.9953433637621918,0.007954749997063713,0.09639288466772325,0.9178873103974629,115.3885805004905,1098.7710780860273,1197.065332137818,2.852150526977131,0.05746392136213252
2-methoxy-4-(2-propenyl)-phenol,COc1cc(CC=C)ccc1O,-1.8016607828761448,-1.8016607828761448,0,0,0,0,0,0,0,0,0,164.083729624,2.1293,0.2,0,0,0,1,0,2,1,29.46,0.34175355286645404,0.9495411089332186,0.0020929259354775694,0.3136426030466418,0.7394682410876052,353.31792136202444,833.0098631895743,1126.4984983863385,2.6537783274329834,0.1536056445047282
"1,2-dimethoxy-4-(2-propenyl)-benzene",COc1ccc(CC=C)cc1OC,-0.587786664902119,-0.587786664902119,0,0,0,0,0,0,0,0,0,178.099379688,2.4323000000000006,0.2727272727272727,0,0,0,1,0,2,0,18.46,0.36581766519296044,0.9555496903091212,0.0018125253893149468,0.29483010251692815,0.7565756755167782,417.41521524436683,1071.1463848110818,1415.7822138273696,2.854416831065346,0.13602240520338574
diphenyl ether,O(c1ccccc1)c2ccccc2,3.0383392158395672,3.0383392158395672,1,0,0,0,0,0,0,0,0,170.07316494,3.478900000000002,0.0,0,0,0,2,0,1,0,9.23,0.54980416851465,0.9825922161286552,0.0043473658218811375,0.1857755010849872,0.9658924033259184,222.17877282477448,1155.1619433046271,1195.953026783299,2.7493869854509945,0.31226911427882953
(phenoxymethyl)-oxirane,C1OC1COc2ccccc2,-2.4849066497880004,-2.4849066497880004,0,0,0,0,0,0,0,0,0,150.06807956,1.4641999999999997,0.3333333333333333,0,1,0,1,0,2,0,21.759999999999998,0.694950697083192,0.9933987750425312,0.00700666742356775,0.11471213424916644,0.9183236133152375,131.0642503490815,1049.2298547561545,1142.5491401319114,2.7809503895387353,0.12040072027681903
2-furanmethanol,OCc1occc1,-4.787491742782046,-4.787491742782046,0,0,0,0,0,0,0,0,0,98.036779432,0.7719,0.2,0,0,0,0,1,2,1,33.370000000000005,0.4310705182368171,0.9686165218880256,0.01137682097421017,0.2485599193867427,0.8371954904703448,73.58782320370182,247.85731300391657,296.05667472559827,1.7740563188737963,0.15600394045337143
oxirane,C1CO1,2.6963417989759693,2.6963417989759693,0,0,0,0,0,0,0,0,0,44.026214748,0.016600000000000004,1.0,0,1,0,0,0,1,0,12.53,0.14566394146870543,0.8401806595544639,0.0324890566759869,0.5423066100561803,0.6421083778425477,19.763835689238054,23.40101381587184,36.44402506395896,0.9505566397271459,0.42050558168489666
"1,2-epoxypropane",CC1CO1,2.376557445271938,2.376557445271938,1,0,0,0,0,0,0,0,0,58.041864812,0.4051,1.0,0,1,0,0,0,1,0,12.53,0.309652040084424,0.9426227695789868,0.031696844964569065,0.33385972244528134,0.8927090710534841,28.16397253579528,75.30777769614417,84.35870110211116,1.271612239286973,0.3569961617816462
phenyloxirane,C1OC1c2ccccc2,0.5113814881923359,0.5113814881923359,0,0,0,0,0,0,0,0,0,120.057514876,1.7579,0.25,0,1,0,1,0,1,0,12.53,0.4813951493993455,0.9756585804476648,0.0070079374608814134,0.2192950852136171,0.8354969791249018,119.2215232782369,454.2246008322802,543.6579810354722,2.1560961852543916,0.16167015044492125
oxacyclopentadiene,o1cccc1,6.319968614080018,6.319968614080018,0,0,0,0,0,0,0,0,0,68.026214748,1.2796,0.0,0,0,0,0,1,1,0,13.14,0.2503828940137282,0.872450441445557,0.009678117151475601,0.48870259588163945,0.5112974041263342,52.83025573299428,55.27282409228798,108.10307982442029,1.2601586025709275,1.6786897287671713e-11
dibenzofuran,o1c2ccccc2c3ccccc13,2.682667002911067,2.682667002911067,0,0,0,0,0,0,0,0,0,168.057514876,3.586000000000002,0.0,0,0,0,2,1,1,0,13.14,0.509855722940471,0.9786172706576745,0.0036321566850859997,0.20568966325638197,0.7943103367590219,218.68834569294324,844.507257985632,1063.195603662198,2.514201293323154,1.384946750059243e-11
2-furancarboxaldehyde,O=Cc1occc1,-0.9806716636826677,-0.9806716636826677,0,0,0,0,0,0,0,0,0,96.021129368,1.0921,0.0,0,0,0,0,1,2,0,30.21,0.512300221915876,0.9789065319153026,0.012798678256444871,0.2043085944681584,0.7956914055343344,62.169810787583316,242.12385316509727,304.29366395192204,1.7795846765424113,8.088524154548945e-12
tetrahydrofuran,C1CCOC1,1.7401202945013041,1.7401202945013041,0,0,0,0,0,0,0,0,0,72.057514876,0.7968,1.0,0,1,0,0,0,1,0,9.23,0.163450068123306,0.8274054836360303,0.008206013281147752,0.5616049907622142,0.5749259917983993,70.06154780655997,71.72337411914536,124.75235968161884,1.3594876623113934,0.5093405971704263
tetrahydrofuran-d8,C1(C(C(OC1([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H],1.469675970058942,1.469675970058942,0,0,0,0,0,0,0,0,0,80.10772884399998,0.7968,1.0,0,1,0,0,0,1,0,9.23,0.1318336665610139,0.8104466678433591,0.006907150246811304,0.5858124261071935,0.6163562755030674,89.23452559724022,93.88715123180747,152.32610579843154,1.4465383430335057,0.509341454038628
2-methyltetrahydrofuran,CC1CCCO1,6.502290170873972,6.502290170873972,0,0,0,0,0,0,0,0,0,86.07316494,1.1853,1.0,0,1,0,0,0,1,0,9.23,0.1610987834514436,0.8779293520017343,0.008776623310566596,0.4787901971571837,0.7790812568787923,88.76776743292825,144.44177059720832,185.4001355081762,1.5588428101745968,0.5362321574134967
tetrahydropyran,C1CCOCC1,2.381159204167736,2.381159204167736,0,0,0,0,0,0,0,0,0,86.07316494,1.1869,1.0,0,1,0,0,0,1,0,9.23,0.14919118734966796,0.8281889732449716,0.005682592382054066,0.5604489491429524,0.606393903530234,106.71078669046523,115.45881313359058,190.4023316550938,1.5475601331914788,0.5060969720018499
"1,4-dioxane",C1COCCO1,-0.5591489144793325,-0.5591489144793325,0,0,0,0,0,0,0,0,0,88.052429496,0.03320000000000001,1.0,0,1,0,0,0,2,0,18.46,0.15707984572798192,0.8425302512235353,0.006249575648365527,0.5386490283785967,0.6177517409449941,98.8469898922748,113.36305623149869,183.5090841801331,1.4985656818462956,0.536419121569962
"1,4-dioxane-d8",C1(C(OC(C(O1)([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H],-1.0296194171811581,-1.0296194171811581,0,0,0,0,0,0,0,0,0,96.10264346399998,0.03320000000000001,1.0,0,1,0,0,0,2,0,18.46,0.1468392875263643,0.8196060821995311,0.004766541195930794,0.5729274561596219,0.596699924532513,125.18509753821425,130.37940048178857,218.50078259006796,1.570068355381928,0.3657573006099287
"4-methyl-1,3-dioxolan-2-one",CC1COC(=O)O1,-5.305761672794912,-5.305761672794912,0,0,0,0,0,0,0,0,0,102.031694052,0.5417000000000001,0.75,0,1,0,0,0,3,0,35.53,0.2393659823174249,0.920021080520316,0.008352198988675005,0.3918688701571361,0.8196162907052726,98.13179640674447,205.24829884774715,250.41998454073283,1.6469182202605093,0.44420428911040644
"1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane",CC12CCC(CC1)C(C)(C)O2,2.741401025145378,2.741401025145378,1,0,0,0,0,0,0,0,0,154.135765196,2.7441000000000013,1.0,1,2,0,0,0,1,0,9.23,0.05626798362617892,0.7418244267019553,0.0029373988820378272,0.670594154424504,0.9623187080328232,327.6091353875686,470.1269729624641,488.5356265425828,2.0419004072413287,0.7678632998567213
"dibenzo[$b,e$][1,4]dioxin",O1c2ccccc2Oc3ccccc13,2.9015846516641703,2.9015846516641703,1,1,0,0,0,0,0,0,0,184.052429496,3.584600000000001,0.0,0,1,0,2,0,2,0,18.46,0.549585504679391,0.9829279716226794,0.003440555626255281,0.18399076770785278,0.8160092323140657,237.17367802078368,1051.8783813878447,1289.0520593803742,2.645437398722083,1.742181182430009e-11
piperonal,O=Cc1ccc2OCOc2c1,-2.890371757896165,-2.890371757896165,0,0,0,0,0,0,0,0,0,150.031694052,1.2278,0.125,0,1,0,1,0,3,0,35.53,0.49535706214037317,0.9768946318985094,0.004416122886564023,0.2137214967378712,0.7901012385347144,178.91287421792168,661.4181805153753,837.1309248192184,2.3635960932060645,0.04024052679957837
paraldehyde,CC1OC(C)OC(C)O1,1.3862943611198906,1.3862943611198906,0,0,0,0,0,0,0,0,0,132.078644244,1.0877999999999999,1.0,0,1,0,0,0,3,0,27.69,0.1847890465763164,0.8532445942946094,0.0022274440460756197,0.5215109416944457,0.5806543124410529,260.68188490034925,290.24522505864445,499.85889855611754,1.9938559146250112,0.2649228066412014
"1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[$g$]-2-benzopyran",CC1COCc2cc3c(cc12)C(C)(C)C(C)C3(C)C,2.577021938695806,2.577021938695806,0,0,0,0,0,0,0,0,0,258.1983654520001,4.525200000000004,0.6666666666666666,1,1,0,1,0,1,0,9.23,0.3668735568265355,0.9568975165438073,0.0011279726089360887,0.29042579574186234,0.812513476699629,720.3308575604483,2015.2429227418736,2480.257842525449,3.176847205040863,0.25036970873510317
"(1S-endo)-1,7,7-trimethyl-bicyclo[2.2.1]heptan-2-ol",CC1(C)[C@@H]2CC[C@]1(C)[C@H](O)C2,0.7985076962177716,0.7985076962177716,0,0,0,0,0,0,0,0,0,154.135765196,2.1935000000000002,1.0,2,0,0,0,0,1,1,20.23,,,,,,,,,,
"(1R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol",CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O,1.0216512475319812,1.0216512475319812,0,0,0,0,0,0,0,0,0,154.135765196,2.1935000000000007,1.0,2,0,0,0,0,1,1,20.23,0.06202913514361624,0.764191351653889,0.0027115513083807237,0.6449895953094144,0.89878335464225,331.46463128480605,461.89100633243356,513.9069431434717,2.0584940100827964,0.6751977013517698
2-(4-methyl-3-cyclohexen-1-yl)-2-propanol,CC1=CC[C@@H](CC1)C(C)(C)O,-0.7031490646747777,-0.7031490646747777,1,0,0,0,0,0,0,0,0,154.135765196,2.5037000000000007,0.8,1,0,0,0,0,1,1,20.23,0.45575472096975034,0.972022433602313,0.004202967100481658,0.2348880341222961,0.9050376730126235,215.3330376792401,829.6910997283542,916.7475835194118,2.5216942461833645,0.30212131884816923
"1,2-dimethyl-3-(1-methylethenyl)-cyclopentanol",CC1C(CCC1(C)O)C(C)=C,0.9162907318741551,0.9162907318741551,0,0,0,0,0,0,0,0,0,154.135765196,2.3596000000000004,0.8,1,0,0,0,0,1,1,20.23,0.2367522807075126,0.9161615765553005,0.0033145540755711374,0.4008091386728929,0.9275857251818896,279.8523433418583,647.6574853111374,698.2184694402652,2.295578640912612,0.6062692208376373
1-methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane,CC(C)C12CCC(C)(CC1)O2,2.60466555833443,2.60466555833443,1,0,0,0,0,0,0,0,0,154.135765196,2.7441000000000013,1.0,0,2,0,0,0,1,0,9.23,0.2696852226288017,0.9288442900654695,0.003815363731926818,0.37047035618625934,0.9281082870369292,243.25551959058436,609.4076349957338,656.6126426274283,2.211833830676053,0.46169860052577577
"1,7,7-trimethyl-bicyclo[2.2.1]heptan-2-one",CC1(C)C2CCC1(C)C(=O)C2,0.7098976086358553,0.7098976086358553,1,1,0,0,0,0,0,0,0,152.120115132,2.401700000000001,0.9,2,0,0,0,0,1,0,17.07,0.02574855347792525,0.6514549092131002,0.0026769911580452263,0.7586873540939979,0.9341568528517141,348.9577655287616,429.6648497770094,459.9493633915603,2.0169053538005848,0.9079578326003757
"2,7,7-trimethyl-3-oxatricyclo[4.1.1.0(2,4)]octane",CC1(C)C2CC3OC3(C)C1C2,3.4735779147016803,3.4735779147016803,0,0,0,0,0,0,0,0,0,152.120115132,2.2099,1.0,3,1,0,0,0,1,0,12.53,0.11856479628311922,0.8345470691421537,0.0033322926292150357,0.5509366473436318,0.9669894991409415,290.18744952442194,509.32937176275055,526.7165488510794,2.0870596859477644,0.6373355578131673
5-methyl-2-(1-methylethylidene)-cyclohexanone,C[C@@H]1CCC(=C(C)C)C(=O)C1,1.2729656758128876,1.2729656758128876,0,0,0,0,0,0,0,0,0,152.120115132,2.711900000000001,0.7,1,0,0,0,0,1,0,17.07,0.3228466432185353,0.9466145481972348,0.0029368174780986106,0.32236764282623787,0.801541306705069,272.92854005486663,678.614940118547,846.6375150497972,2.4301976428360503,0.22910579112866672
"exo-2-[(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)-oxy]ethanol",CC1(C)[C@H]2CC[C@]1(C)[C@H](C2)OCCO,0.0,0.0,0,0,0,0,0,0,0,0,0,198.161979944,2.2101,1.0,2,0,0,0,0,2,1,29.46,0.2773149486965249,0.9300639382695157,0.002276753878728077,0.3673977010415258,0.9558273318973949,419.82022774959484,1092.2105582829897,1142.6860499111938,2.587177209926731,0.5594776178725799
"4-(2,6,6-trimethyl-1-cyclohexenyl)-3-buten-2-one",CC(=O)/C=C/C1=C(C)CCCC1(C)C,-0.1823215567939546,-0.1823215567939546,0,0,0,0,0,0,0,0,0,192.15141526,3.6582000000000026,0.6153846153846154,1,0,0,0,0,1,0,17.07,0.3346488234833261,0.9497792634868921,0.0018268016753937046,0.3129206778886575,0.8434612298862076,461.7147231948035,1244.5277535191449,1475.5008403730017,2.876243643824358,0.3288450421156714
oxoethanoic acid,OC(=O)C=O,-4.700480365792417,-4.700480365792417,0,0,0,0,0,0,0,0,0,74.000393924,-0.7301,0.0,0,0,0,0,0,3,1,54.37,0.372022357196058,0.9544653672279004,0.01526668391901141,0.2983217436971518,0.7016782563029008,45.961405897000965,108.10515769771362,154.06656359470648,1.4425658855299566,4.086250038493959e-13
hydroxyethanoic acid,OCC(O)=O,-5.634789603169249,-5.634789603169249,0,0,0,0,0,0,0,0,0,76.016043988,-0.9367000000000001,0.5,0,0,0,0,0,3,2,57.53,0.3533061431312759,0.9522200287790885,0.014885643178863511,0.30541286284626573,0.7396028430892542,49.685649064827395,120.32121688201055,162.68355105212916,1.4789472472288456,0.3626327546031132
2-hydroxyethanal,OCC=O,-6.456931051413495,-6.456931051413495,0,0,0,0,0,0,0,0,0,60.021129368000004,-0.8224,0.5,0,0,0,0,0,2,1,37.3,0.5990328577333369,0.9869488798235962,0.05303147828638843,0.16103387412264722,0.973498561789532,18.35699462368937,110.97359460736298,113.99461587633573,1.423360184765168,0.6047645633554412
propanonal,CC(=O)C=O,-5.0693948420160675,-5.0693948420160675,1,1,0,0,0,0,0,0,0,72.021129368,-0.2257,0.3333333333333333,0,0,0,0,0,2,0,34.14,0.3245436079228653,0.9418833094540879,0.012371863883833894,0.33594021993773676,0.6838011556819067,55.27066593218975,112.50259122514332,164.5253013837808,1.5184240082146374,0.1807772336154193
2-oxopropanoic acid,CC(=O)C(O)=O,-8.033692420002739,-8.033692420002739,0,0,0,0,0,0,0,0,0,88.016043988,-0.3399999999999999,0.3333333333333333,0,0,0,0,0,3,1,54.37,0.2670880526214409,0.9118332467598554,0.006447592952000264,0.41056075080721105,0.6036725440737888,93.62758297055787,137.6663528995176,228.0480605768451,1.6149489806549793,0.14108955637699877
2-hydroxypropanoic acid,CC(O)C(O)=O,-4.787491742782046,-4.787491742782046,0,0,0,0,0,0,0,0,0,90.031694052,-0.5482,0.6666666666666666,0,0,0,0,0,3,2,57.53,0.197100317246282,0.8948010942179356,0.007156819674115876,0.446465006228243,0.7135219646405884,99.69818957730466,159.33353590077672,223.30571979103038,1.6362555177031401,0.4279961680020782
trimethylene oxide,C1COC1,0.9416085398584448,0.9416085398584448,0,0,0,0,0,0,0,0,0,58.041864812,0.40670000000000006,1.0,0,1,0,0,0,1,0,9.23,0.16631731152554596,0.8297537815112762,0.01382296103051229,0.558129610455974,0.5730990969623755,41.459937252035786,42.57192622309855,74.28370843497149,1.1674371665291499,0.573607028163601
dihydroxyacetone,OCC(=O)CO,-14.403297222866394,-14.403297222866394,0,0,0,0,0,0,0,0,0,90.031694052,-1.4599000000000002,0.6666666666666666,0,0,0,0,0,3,2,57.53,0.17926639416667367,0.8397717014050636,0.004377545928027094,0.5429396739226603,0.5652815643884176,129.13206935630785,134.4458356691122,237.8387057688148,1.668303239863474,0.3946164286738487
2-methoxyethanol,COCCO,1.4337403803574793,1.4337403803574793,1,1,1,1,1,1,1,1,1,76.052429496,-0.37489999999999996,1.0,0,0,0,0,0,2,1,29.46,0.5428895341180998,0.9824915673108182,0.023408709055041516,0.1863070588118763,0.9006014794281778,38.47292378706445,185.9767005153809,206.50277038570243,1.682757716082309,0.29393200255666946
hydroxybutanedioic acid,OC(CC(O)=O)C(O)=O,-19.41393251696265,-19.41393251696265,0,0,0,0,0,0,0,0,0,134.021523292,-1.0934000000000001,0.5,0,0,0,0,0,5,3,94.83000000000001,0.47489832964027623,0.9746020013665406,0.005496554235464048,0.22394405313009247,0.8072799907661692,146.87019470444912,529.4419198350257,655.8343150962353,2.2287822873088894,0.19732998400947513
2-ethoxyethanol,CCOCCO,-2.841279419102287,-2.841279419102287,1,0,0,0,0,0,0,0,0,90.06807956,0.015200000000000047,1.0,0,0,0,0,0,2,1,29.46,0.706192636773653,0.9938293625844111,0.023207809989740737,0.11091978211781278,0.967865136153178,41.70428560820833,363.90374464932745,375.98600368609067,2.082381081128669,0.2948736334798231
butyrolactone,O=C1CCCO1,-5.247024072160486,-5.247024072160486,0,0,0,0,0,0,0,0,0,86.036779432,0.3234,0.75,0,1,0,0,0,2,0,26.3,0.29516240268349625,0.9357035063048788,0.010422877554638598,0.3527873981433518,0.7156324058313361,68.65977289667488,139.27696601542158,194.62082052255062,1.529053360215675,0.41714484382102646
ethyloxirane,CCC1CO1,2.900422093749666,2.900422093749666,0,0,0,0,0,0,0,0,0,72.057514876,0.7952,1.0,0,1,0,0,0,1,0,12.53,0.4832319266973115,0.9756840205044683,0.024243781062678767,0.2191818699898242,0.9119241184956514,37.614764633371514,156.49930846151292,171.6143978291536,1.592486185842076,0.32536946797597416
3-hydroxy-2-butanone,CC(O)C(C)=O,0.5621189181535412,0.5621189181535412,0,0,0,0,0,0,0,0,0,88.052429496,-0.043800000000000006,0.75,0,0,0,0,0,2,1,37.3,0.20734310039482737,0.9006683614995391,0.007043309863786411,0.43450719510007596,0.7165077134269383,101.72883591433406,167.7521026867593,234.1246291465986,1.6905480582682848,0.3764628631879615
2-(2-ethoxyethoxy)ethanol,CCOCCOCCO,-6.1092475827643655,-6.1092475827643655,0,0,0,0,0,0,0,0,0,134.094294308,0.031799999999999884,1.0,0,0,0,0,0,3,1,38.69,0.5284589607083775,0.980924058532585,0.0058322434629442315,0.19439133569159306,0.9162001364499992,157.0922308492731,740.4029754067034,808.1236249052995,2.5211006903224753,0.2411907997258576
"2,5,8-trioxanonane",COCCOCCOC,-2.9444389791664407,-2.9444389791664407,0,0,0,0,0,0,0,0,0,134.094294308,0.29580000000000006,1.0,0,0,0,0,0,3,0,27.69,0.6901203204634538,0.9930931067326947,0.007886305969075236,0.1173289451073545,0.9484248477933559,120.26224337635864,972.1360723489612,1025.0006361714086,2.8089922893711736,0.1502817839596979
oxydipropanol,CCC(O)OC(O)CC,-7.495541943884256,-7.495541943884256,0,0,0,0,0,0,0,0,0,134.094294308,0.4598,1.0,0,0,0,0,0,3,2,49.69,0.48265723369634467,0.9757217529522763,0.005897062806538456,0.2190138370417198,0.8995445152714995,152.5411115299834,626.5244337236837,696.4907495818446,2.3449149299763947,0.2714737346405969
$p$-benzoquinone,O=C1C=CC(=O)C=C1,3.863232841258714,3.863232841258714,0,0,0,0,0,0,0,0,0,108.021129368,0.25059999999999993,0.0,1,0,0,0,0,2,0,34.14,0.45343961196079263,0.9708740808718214,0.007955641229118356,0.23959031510329487,0.7604096849153505,95.58119364812272,303.35477172550617,398.93596536619054,1.9210858969932374,4.397271567704798e-11
(butoxymethyl)oxirane,CCCCOCC1CO1,0.9416085398584448,0.9416085398584448,0,0,0,0,0,0,0,0,0,130.099379688,1.2019,1.0,0,1,0,0,0,2,0,21.759999999999998,0.8439436699267574,0.9984665755446989,0.015529870617373044,0.05535790386243103,0.9839218527929444,63.35673213479609,1126.091649421736,1144.492975966771,2.993961162481153,0.11728396434583291
"1-(1,1-dimethylethoxy)-2-propanol",CC(O)COC(C)(C)C,-0.7419373447293773,-0.7419373447293773,0,0,0,0,0,0,0,0,0,132.115029752,1.1823000000000001,1.0,0,0,0,0,0,2,1,29.46,0.42734701234583483,0.9672328040976749,0.005372336820103724,0.25389112366790045,0.9313808314304745,173.36605328712287,635.9805593817816,682.8362125565778,2.375611207326031,0.40749985892478297
1-hydroxy-3-methoxybenzene,COc1cccc(O)c1,-5.135798437050262,-5.135798437050262,0,0,0,0,0,0,0,0,0,124.052429496,1.4007999999999998,0.14285714285714285,0,0,0,1,0,2,1,29.46,0.4552291197178371,0.9712993367309046,0.005520712861816264,0.23786046007292747,0.7677694260274073,139.07070431748886,448.8944265824129,584.6734857691358,2.173266456409775,0.04196460455122579
1-hydroxy-2-methoxybenzene,COc1ccccc1O,-2.31258135814238,-2.31258135814238,1,1,0,0,0,0,0,0,0,124.052429496,1.4008,0.14285714285714285,0,0,0,1,0,2,1,29.46,0.2911511333742395,0.9253419093704294,0.0031804191869021247,0.37913368455293966,0.6271945935444196,197.2050087382777,326.2329894173704,520.1463672920926,2.050192605925578,0.04379674775871177
4-methyl-2-methoxyphenol,COc1cc(C)ccc1O,-2.1013000686336514,-2.1013000686336514,0,0,0,0,0,0,0,0,0,138.06807956,1.70922,0.25,0,0,0,1,0,2,1,29.46,0.27825504129885575,0.9183102526241996,0.002223040512037904,0.39586144031122644,0.613500201585825,275.9734688880759,427.6995977735607,697.1466295659043,2.2515185509594513,0.06319899177656643
"1,3-dimethoxy-2-hydroxybenzene",COc1cccc(OC)c1O,-4.103477553618139,-4.103477553618139,1,0,0,0,0,0,0,0,0,154.06299418,1.4093999999999998,0.25,0,0,0,1,0,3,1,38.69,0.43470924355695933,0.96799675154838,0.0034141462968267948,0.25096272430738353,0.7564948505956745,221.5765772248197,667.9140902131948,882.9063273692742,2.3975772609796286,0.051869600240156875
metaldehyde,CC1OC(C)OC(C)OC(C)O1,1.6607312068216509,1.6607312068216509,0,0,0,0,0,0,0,0,0,176.104858992,1.4504,1.0,0,1,0,0,0,4,0,36.92,0.1616091033928824,0.8542005917837382,0.0015017059322832266,0.5199436017457195,0.6369878510345889,424.1761568232594,519.6622435352109,815.8118599768912,2.2345004218898605,0.23357883508351346
diethyl carbitol,CCOCCOCCOCC,-4.499809670330265,-4.499809670330265,0,0,0,0,0,0,0,0,0,162.125594436,1.076,1.0,0,0,0,0,0,3,0,27.69,0.7314046775363972,0.9950187708557179,0.004954252615978666,0.09968774069451272,0.9528530956907464,192.33034113310333,1838.3660785886625,1929.327917286123,3.4935718865637524,0.1411081060941612
vanillin,COc1cc(C=O)ccc1O,-8.45531778769815,-8.45531778769815,0,0,0,0,0,0,0,0,0,152.047344116,1.2132999999999998,0.125,0,0,0,1,0,3,1,46.53,0.3765464249276659,0.9558439897493116,0.002638074906853626,0.2938745774307772,0.7097213374933321,269.0300171725606,649.720521192546,915.45862702578,2.4551321907523564,0.03494509787148007
ethyl vanillin,CCOc1cc(C=O)ccc1O,-9.392661928770137,-9.392661928770137,0,0,0,0,0,0,0,0,0,166.06299418,1.6034,0.2222222222222222,0,0,0,1,0,3,1,46.53,0.3102363998814019,0.9345302697533685,0.001590787066778735,0.3558836536210901,0.6496753297139225,408.39867464442165,745.5429349020824,1147.5623296799251,2.6315202297359455,0.04701892643595248
1-phenoxypropan-2-ol,CC(O)COc1ccccc1,-5.8289456176102075,-5.8289456176102075,0,0,0,0,0,0,0,0,0,152.083729624,1.4462,0.3333333333333333,0,0,0,1,0,2,1,29.46,0.6479670720529231,0.9907934805446921,0.005760944111173212,0.13538197409601885,0.8983381260000664,155.9359210338044,1034.7255165466047,1151.8218882168742,2.774124304844147,0.11190168409961385
triacetin,CC(=O)OCC(COC(C)=O)OC(C)=O,-6.709304340258298,-6.709304340258298,0,0,0,0,0,0,0,0,0,218.079038168,0.044299999999999784,0.6666666666666666,0,0,0,0,0,6,0,78.9,0.23939762264798525,0.9089666321581666,0.0007297014671970008,0.41686887821356994,0.6577668623114121,901.4191308098765,1422.3264539228248,2162.3565056541884,3.206175045240211,0.13511860478515236
coumarin,O=C1Oc2ccccc2C=C1,-4.605170185988091,-4.605170185988091,0,0,0,0,0,0,0,0,0,146.036779432,1.793,0.0,0,0,0,1,1,2,0,30.21,0.4619988371499423,0.9721959776990858,0.0043129828973023105,0.23416870189185973,0.7658312981788643,177.5641861825785,580.7104455704582,758.2746316994085,2.277829864142766,1.0595659977292857e-10
2-methoxy-4-(1-propenyl)phenol,COc1cc(\C=C\C)ccc1O,-0.9932517730102834,-0.9932517730102834,0,0,0,0,0,0,0,0,0,164.083729624,2.433900000000001,0.2,0,0,0,1,0,2,1,29.46,0.46334847396068185,0.9727035280369144,0.0026298871427669016,0.23205138772379652,0.7818089329347173,297.2785106330369,1001.5669264562764,1281.089130942316,2.802834675783476,0.06160017594968176
diethylene glycol hexyl ether,CCCCCCOCCOCCO,-6.363028103540465,-6.363028103540465,0,0,0,0,0,0,0,0,0,190.156894564,1.5922,1.0,0,0,0,0,0,3,1,38.69,0.6063858076222377,0.9877951969051657,0.002531751976572719,0.15575830305664304,0.9416932271869702,371.95319126866383,2248.7777163372334,2388.015174596499,3.6278516124191666,0.20478034449124896
ibuprofen,CC(C)Cc1ccc(cc1)C(C)C(O)=O,-4.189654742026425,-4.189654742026425,0,0,0,0,0,0,0,0,0,206.130679816,3.073200000000001,0.46153846153846156,0,0,0,1,0,2,1,37.3,0.5978998086189897,0.9867074813692088,0.0029825828454364245,0.1625064497490246,0.9867257683628856,330.82929108663325,2008.7681870384736,2035.7917584044628,3.256563301809963,0.2984244436611067
"1-hydroxy-9,10-anthracenedione",Oc1cccc2C(=O)c3ccccc3C(=O)c12,-7.24422751560335,-7.24422751560335,0,0,0,0,0,0,0,0,0,224.047344116,2.1676,0.0,1,0,0,2,0,3,1,54.37,0.36847806126073823,0.9535381395500455,0.0012745074642670844,0.30127232933583203,0.6987276706718072,548.2334864736285,1271.4938269720544,1819.7273134317816,2.8488581476670207,8.646208955129009e-12
bisphenol A,CC(C)(c1ccc(O)cc1)c2ccc(O)cc2,-12.429216196844383,-12.429216196844383,0,0,0,0,0,0,0,0,0,228.115029752,3.423700000000002,0.2,0,0,0,2,0,2,2,40.46,0.40259554594501185,0.9636900736730228,0.001497444127619075,0.26702329842933914,0.8841014966361307,590.4070010557559,1954.809622711525,2211.0692382597167,3.22756190820465,0.39657542983013666
diofenolan,CC[C@H]1OC[C@@H](COc2ccc(Oc3ccccc3)cc2)O1,-5.0106352940962555,-5.0106352940962555,0,0,0,0,0,0,0,0,0,300.1361591200005,4.009200000000003,0.3333333333333333,0,1,0,2,0,4,0,36.92,0.7815901240461054,0.9968166118485515,0.002019347374918039,0.07972855412444196,0.9810026422425597,485.8018260886771,5977.442840057127,6093.197492712932,4.571951264703625,0.13533161177816727
coumatetralyl,OC1=C(C2CCCc3ccccc23)C(=O)c4ccccc4O1,-18.951308995014536,-18.951308995014536,0,0,0,0,0,0,0,0,0,292.1099443720004,3.966800000000002,0.21052631578947367,1,0,0,2,1,3,1,50.44,0.3245153660111154,0.9450631448777571,0.0009953554485241977,0.3268878281517429,0.9432402320851604,947.6416022875968,2734.4355093588097,2898.980997994508,3.3550052215871746,0.40066568421021587
warfarin,CC(=O)CC(c1ccccc1)C2=C(O)Oc3ccccc3C2=O,-8.202388611538257,-8.202388611538257,1,1,1,1,0,0,0,0,0,308.1048589920004,3.609600000000002,0.15789473684210525,0,0,0,2,1,4,1,67.50999999999999,0.3007150851605042,0.9380882048777214,0.0008258684788445673,0.3463964778534766,0.9472450995354325,1146.9684626548253,3136.4644995929707,3311.1435478855688,3.509350764741573,0.43806774208515004
prallethrin,CC(C)=C[C@H]1[C@H](C(=O)OC2CC(=O)C(=C2C)CC#C)C1(C)C,-1.824549292051046,-1.824549292051046,0,0,0,0,0,0,0,0,0,300.17254462800065,3.449200000000002,0.5789473684210527,2,0,0,0,0,3,0,43.370000000000005,0.38675378010981437,0.960983184044538,0.0007600080481028037,0.27660679670539856,0.8481426897069267,1115.9654056613376,3421.8172223206825,4034.482951805057,3.777324473831386,0.19508287380556452
5$\alpha$-androst-16-en-4-one,C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC=C2,3.3813947543659757,3.3813947543659757,0,0,0,0,0,0,0,0,0,272.2140155160005,4.764300000000005,0.8421052631578947,4,0,0,0,0,1,0,17.07,0.49885558446450684,0.9777407890953974,0.0015010131719513013,0.20981646584362632,0.8962140392881498,597.072734627026,2550.347824692252,2845.6905525804495,3.316516082346815,0.2995580545116033
methoprene,COC(C)(C)CCCC(C)C\C=C\C(C)=C\C(=O)OC(C)C,-0.3364722366212129,-0.3364722366212129,0,0,0,0,0,0,0,0,0,310.25079494800093,5.062000000000006,0.7368421052631579,0,0,0,0,0,3,0,35.53,0.3680747534854138,0.9571590838085555,0.0005407594447742285,0.2895625809436825,0.8677236542129447,1604.6389251235848,4808.574185458638,5541.596292912149,4.387740295459907,0.2852660977026702
pyrethrin I,CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(=C2C)C\C=C/C=C)C1(C)C,1.5141277326297755,1.5141277326297755,0,0,0,0,0,0,0,0,0,328.20384475600076,4.558200000000005,0.5238095238095238,2,0,0,0,0,3,0,43.370000000000005,0.5018282168699948,0.9781877497240015,0.0006720271287460166,0.20772271491075378,0.8593920240997299,1278.805553137908,5290.684233610826,6156.3106070866415,4.401407714354556,0.16774124356297998
resmethrin,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,-4.330733340286331,-4.330733340286331,0,0,0,0,0,0,0,0,0,338.1881946920007,5.1520000000000055,0.4090909090909091,1,0,0,1,1,3,0,39.44,0.6676827693818372,0.9919241719348485,0.0008726308996037806,0.1268323189544572,0.9292990586082134,1064.9394366279753,7802.79998104032,8396.435903772857,5.050246619375291,0.1274711202482674
pyrethrin II,COC(=O)C(/C)=C/[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(=C2C)C\C=C/C=C)C1(C)C,-6.1092475827643655,-6.1092475827643655,0,0,0,0,0,0,0,0,0,372.1936739960008,3.711300000000003,0.5,2,0,0,0,0,5,0,69.67000000000002,0.46810142482870687,0.9729571382700045,0.0005531556317304472,0.23098572919001573,0.9574028351864647,1730.8019303562062,7173.926636420379,7493.11196161559,4.691783125640894,0.269227924283738
dimethirimol,CCCCC1=C(C)NC(=NC1=O)N(C)C,-23.85876005287556,-23.85876005287556,0,0,0,0,0,0,0,0,0,209.152812228,1.48692,0.6363636363636364,0,0,0,0,1,3,1,48.99,0.5203513077658405,0.9802312783940121,0.0021959241832897134,0.19785510066217812,0.8830124830747003,402.11428508968805,1794.605911945179,2032.3675444499472,3.1785642785093904,0.14954885711388496
phenothrin,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,-0.40546510810816444,-0.40546510810816444,0,0,0,0,0,0,0,0,0,350.1881946920007,5.760500000000005,0.34782608695652173,1,0,0,2,0,3,0,35.53,0.5859749065306202,0.9863398117749792,0.0006832547818145369,0.16472333079348064,0.9092873647597158,1330.8174182768228,7346.229932409509,8079.107020640049,4.889384477989167,0.14681274877581887
spiromesifen,Cc1cc(C)c(c(C)c1)C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O,4.017383521085972,4.017383521085972,0,0,0,0,0,0,0,0,0,370.2144094400008,5.171960000000005,0.5652173913043478,1,1,0,1,0,4,0,52.6,0.15107918426202888,0.8643176678173182,0.00033667407104704164,0.5029462884830065,0.7184860582160117,2134.070069552881,3048.6348688536477,4243.137127007522,3.56662477871242,0.39651718156139765
acequinocyl,CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O,-2.3025850929940455,-2.3025850929940455,0,0,0,0,0,0,0,0,0,384.23005950400085,6.193800000000007,0.5416666666666666,1,0,0,1,0,4,0,60.440000000000005,0.6031876410456573,0.9876874339279632,0.0005205542422056251,0.15644018940411447,0.9136048397471511,1755.061750867965,10249.494811759096,11218.739618975465,5.495278721055001,0.11897694315584371
azadirachtin,COC(=O)[C@@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@H]12)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OC=C[C@]78O)[C@H]34)C(=O)OC)OC(=O)C(/C)=C/C,-45.00187973538224,-45.00187973538224,0,0,0,0,0,0,0,0,0,720.2629353280013,-0.20309999999999273,0.7714285714285715,3,5,0,0,0,16,3,215.33999999999995,0.09362168617788534,0.8151883914099775,0.00014246840677264414,0.5791958964896191,0.887754147778408,6231.235176196754,9550.83574828216,10758.424246378334,4.290974410312113,0.6237459848750798
gossyplure,CCCC\C=C/CC\C=C/CCCCCCOC(C)=O,2.7181005369557116,2.7181005369557116,0,0,0,0,0,0,0,0,0,280.2402302640007,5.582800000000006,0.7222222222222222,0,0,0,0,0,2,0,26.3,0.5430746420908051,0.9825363264986355,0.0007690081996616046,0.18607086582957189,0.893712760326544,1162.1628491345275,5581.958052478253,6245.807713922225,4.812371140293068,0.16782069484037251
abamectin,CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/6CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C.CO[C@H]8C[C@@H](O[C@@H](C)[C@@H]8O)O[C@H]9[C@H](C)O[C@H](C[C@@H]9OC)O[C@H]/%10[C@@H](C)/C=C/C=C/%11CO[C@@H]%12[C@H](O)C(=C[C@@H](C(=O)O[C@H]%13C[C@@H](C\C=C%10C)O[C@@]%14(C%13)O[C@H](C(C)C)[C@@H](C)C=C%14)[C@]%11%12O)C,-8.85366542803745,-8.85366542803745,0,0,0,0,0,0,0,0,0,1730.9687639040033,10.364700000000006,0.7684210526315789,2,12,0,0,0,28,6,340.12,0.3420476655169978,0.9514826534967324,3.83473472294077e-05,0.30770238883508344,0.8181927896356472,21336.359585473332,56734.22177838249,69340.89678747601,6.523152437387462,0.22244220248306282
cyanamide,NC#N,-10.51867319162636,-10.51867319162636,0,0,0,0,0,0,0,0,0,42.021798063999995,-0.57382,0.0,0,0,0,0,0,2,1,49.81,0.9097674256457011,0.9995180751166868,0.6151684406746116,0.031042189275779137,0.9735828451090921,1.5826280750706794,49.636304011556035,50.98313334187208,1.1024992929694146,0.013313233385246443
methylhydrazine,CNN,-1.1939224684724346,-1.1939224684724346,0,0,0,0,0,0,0,0,0,46.05309819199999,-0.9205000000000001,1.0,0,0,0,0,0,2,2,38.05,0.4739107819915635,0.9747063766951732,0.06587529671874114,0.22348932688109976,0.8809469017157775,13.372947760327175,52.71328640465588,59.83707565346876,1.169000835103055,0.3650411226145052
methanamine,CN,0.2148501783798505,0.2148501783798505,1,0,0,0,0,0,0,0,0,31.042199159999996,-0.4251,1.0,0,0,0,0,0,1,1,26.02,0.4909331415584453,0.97598579324467,0.19429134320836378,0.21783418323250414,0.9601344278073942,4.941725204800904,21.78134042823133,22.685719621545257,0.8918675191350403,0.42434256834039885
ethanamine,CCN,0.4533637838600059,0.4533637838600059,1,0,0,0,0,0,0,0,0,45.057849223999995,-0.03499999999999981,1.0,0,0,0,0,0,1,1,26.02,0.44497778453503106,0.9706808114861605,0.057031732793905374,0.24037213277035482,0.8772114695095813,15.381111997412841,56.1316642758765,63.9887486962041,1.225860514945119,0.3856902618754308
ethylenimine,C1CN1,0.19845093872383823,0.19845093872383823,0,0,0,0,0,0,0,0,0,43.042199159999996,-0.41040000000000004,1.0,0,1,0,0,0,1,1,21.94,0.1260106300937608,0.8179926600418064,0.029983661359778202,0.575228657246603,0.6458772466256787,21.540973227909227,24.186598325394247,37.44767051596061,0.9826517791848521,0.5337298570697024
"1,2-dimethylhydrazine",CNNC,-0.587786664902119,-0.587786664902119,0,0,0,0,0,0,0,0,0,60.06874825599999,-0.6598000000000002,1.0,0,0,0,0,0,2,2,24.06,0.4188530672658938,0.966291842824559,0.030869403805387857,0.2574491687512656,0.9028970763968226,29.248931469134288,102.57859770651346,113.61051042038179,1.4289554950925938,0.2707922179565018
"1,1-dimethylhydrazine",CN(C)N,0.27443684570176036,0.27443684570176036,0,0,0,0,0,0,0,0,0,60.06874825599999,-0.5783,1.0,0,0,0,0,0,2,1,29.259999999999998,0.1638823405756584,0.8311998570967024,0.010343484981507924,0.5559737381949093,0.580253623594693,56.09846436013298,58.54833598570675,100.90128455036196,1.339121091849907,0.34314596956904314
1-propanamine,CCCN,0.40121258194314713,0.40121258194314713,0,0,0,0,0,0,0,0,0,59.073499287999994,0.3551000000000001,1.0,0,0,0,0,0,1,1,26.02,0.3584655794002345,0.9551376340666924,0.024294302366959238,0.29616228657525084,0.8643442577962535,35.578064549479706,103.83393561838145,120.13030072429495,1.4816691913531812,0.4693845305851239
2-propanamine,CC(C)N,1.5141277326297755,1.5141277326297755,0,0,0,0,0,0,0,0,0,59.073499287999994,0.35350000000000004,1.0,0,0,0,0,0,1,1,26.02,0.14987505191509096,0.8261103675230209,0.00999315490165255,0.56350835013421,0.6010401503611577,60.145185006765445,64.15108317624083,106.73344058245233,1.3979160483967894,0.4806485157584435
1-butanamine,CCCCN,0.7033029642776099,0.7033029642776099,1,0,0,0,0,0,0,0,0,73.08914935199999,0.7452000000000001,1.0,0,0,0,0,0,1,1,26.02,0.5558257110447069,0.9835955529729922,0.021997943223252513,0.18038788255244284,0.9253329126915742,42.064519546239595,215.77771101879608,233.18927497256078,1.8321674877379976,0.36888287383955115
2-butanamine,CCC(C)N,1.8248293704803276,1.8248293704803276,1,0,0,0,0,0,0,0,0,73.08914935199999,0.7436,1.0,0,0,0,0,0,1,1,26.02,0.3065107089592009,0.9414208275086522,0.01173132339970795,0.33723408121499854,0.7656694755716033,65.26710154377506,148.18498542927892,193.53649343099755,1.6680213492205047,0.3061833454785308
2-methyl-1-propanamine,CC(C)CN,0.3285040669720359,0.3285040669720359,0,0,0,0,0,0,0,0,0,73.08914935199999,0.6011000000000001,1.0,0,0,0,0,0,1,1,26.02,0.29017151251031964,0.9366281152813357,0.011325574706601338,0.3503252398336909,0.7652227938312772,67.56591287020974,147.58564538155284,192.86624310108274,1.6701291215284297,0.3833997806315717
2-methyl-2-propanamine,CC(C)(C)N,1.2729656758128876,1.2729656758128876,0,0,0,0,0,0,0,0,0,73.08914935199999,0.7436,1.0,0,0,0,0,0,1,1,26.02,0.0006245560926170205,0.27020798429891957,0.008800009635483058,0.9628019761202793,0.9640856218230842,109.55506434171794,109.70112748974911,113.78774354325965,1.508902777499711,0.8089114542225567
butanedinitrile,N#CCCC#N,-7.313220387090301,-7.313220387090301,0,0,0,0,0,0,0,0,0,80.037448128,0.81376,0.5,0,0,0,0,0,2,0,47.58,0.8417091587795089,0.9984354101189261,0.04884207856754298,0.055917187166843206,0.9618159906802315,19.692364020711167,338.7228787618098,352.170146934501,2.106221260156459,0.26328194753660344
1-pentanamine,CCCCCN,0.9800137942813525,0.9800137942813525,0,0,0,0,0,0,0,0,0,87.10479941599999,1.1353,1.0,0,0,0,0,0,1,1,26.02,0.6789902339158751,0.9924964524258825,0.019381268061170565,0.12227343097352797,0.9490774545721209,48.96880078107746,380.0922606712173,400.4860286588273,2.1813832088277394,0.2761851407960598
1-hexanamine,CCCCCCN,1.0910402799068653,1.0910402799068653,0,0,0,0,0,0,0,0,0,101.12044947999999,1.5253999999999999,1.0,0,0,0,0,0,1,1,26.02,0.4595222738024449,0.9716871444200056,0.008850893913901325,0.23627122839841336,0.9589125017741447,108.34075191750571,439.70356513372667,458.543990531152,2.230158383030242,0.431919433344829
1-heptanamine,CCCCCCCN,1.4271163556401458,1.4271163556401458,0,0,0,0,0,0,0,0,0,115.13609954399999,1.9155,1.0,0,0,0,0,0,1,1,26.02,0.7937515964013468,0.9972248397444138,0.013573209405316656,0.07444876759710801,0.9626770862711322,70.92479438901529,917.1095319709317,952.6657952598586,2.9020192121711226,0.14784306092826233
1-octanamine,CCCCCCCCN,1.6607312068216509,1.6607312068216509,0,0,0,0,0,0,0,0,0,129.151749608,2.3056,1.0,0,0,0,0,0,1,1,26.02,0.744922846953878,0.9955873674023777,0.007855412259384149,0.09383919153958499,0.9395013048992695,119.59923602697395,1197.4062912178697,1274.5126430093164,3.166298794776746,0.1403043335424408
1-tridecanamine,CCCCCCCCCCCCCN,2.407945608651872,2.407945608651872,0,0,0,0,0,0,0,0,0,199.22999992799998,4.256100000000003,1.0,0,0,0,0,0,1,1,26.02,0.670298452459479,0.9919675819319257,0.002358388328036597,0.12649235706606282,0.9584118571833498,406.3842437607575,3079.106807926618,3212.7177735214173,4.098466311890453,0.18519086181167244
dimethylamine,CNC,0.7314321782463403,0.7314321782463403,0,0,0,0,0,0,0,0,0,45.057849223999995,-0.1644000000000001,1.0,0,0,0,0,0,1,1,12.03,0.43810920162973777,0.9696316559766087,0.05918354011986467,0.2445699321831272,0.8792107146227397,14.855662788033136,53.40500273059383,60.74198351132398,1.1961021730814467,0.3569563126577721
diethylamine,CCNCC,0.897111365279397,0.897111365279397,1,1,0,0,0,0,0,0,0,73.08914935199999,0.6157999999999999,1.0,0,0,0,0,0,1,1,12.03,0.5660074654134396,0.984377651340824,0.02410389568341259,0.1760699847808338,0.945338635631477,39.2193298563777,210.57278912677467,222.7485275539533,1.7973393337304728,0.35656395960808523
dipropylamine,CCCNCCC,1.6607312068216509,1.6607312068216509,0,0,0,0,0,0,0,0,0,101.12044947999999,1.396,1.0,0,0,0,0,0,1,1,12.03,0.505842261136716,0.9785065255879168,0.008663029164550924,0.20621585628138164,0.9043553014286908,104.39250339007383,457.81112845855165,506.2292748605626,2.2976474642505793,0.2907831089411873
N-(1-methylethyl)-2-propanamine,CC(C)NC(C)C,2.385966701933097,2.385966701933097,0,0,0,0,0,0,0,0,0,101.12044947999999,1.3927999999999998,1.0,0,0,0,0,0,1,1,12.03,0.34313261710639487,0.9517428231132712,0.006713204064012509,0.3068967231046638,0.8192970384398036,122.04262385405673,325.80719427542203,397.6667545336918,2.043952640480035,0.3011496159979521
"N,N-dipropyl-1-propanamine",CCCN(CCC)CCC,3.649658740960655,3.649658740960655,0,0,0,0,0,0,0,0,0,143.167399672,2.5184000000000006,1.0,0,0,0,0,0,1,0,3.24,0.1545618506570155,0.8510057863503933,0.001566996666383944,0.5251563115855591,0.6473758567255634,413.13161068776895,509.2796649475912,786.6831295246864,2.4422174805580608,0.3522839987331242
dibutylamine,CCCCNCCCC,1.7561692572137315,1.7561692572137315,1,1,0,0,0,0,0,0,0,129.151749608,2.1761999999999997,1.0,0,0,0,0,0,1,1,12.03,0.6250071782744197,0.9892979148843274,0.0055292164022730595,0.1459096830423607,0.8975681536732136,162.33189088135956,998.5898985083978,1112.5505003957217,2.965647978286428,0.1669984048172171
"N,N-di-2-propenyl-2-propen-1-amine",C=CCN(CC=C)CC=C,3.270169119255751,3.270169119255751,0,0,0,0,0,0,0,0,0,137.12044948,1.8464,0.3333333333333333,0,0,0,0,0,1,0,3.24,0.19257721632373287,0.8618547728009598,0.0013737510836039069,0.507155154366202,0.5847352966261629,425.6486517864392,490.7606449783853,839.2868496394907,2.529248365331394,0.24919465389380738
trimethylamine,CN(C)C,2.311750743985344,2.311750743985344,0,0,0,0,0,0,0,0,0,59.073499287999994,0.17779999999999996,1.0,0,0,0,0,0,1,0,3.24,0.16354441925026547,0.822982401218915,0.009734454275876056,0.5680668686730013,0.5680671658188361,58.35634435374783,58.35637487893002,102.72794907062207,1.3624034477892903,0.32036039478804745
triethylamine,CCN(CC)CC,2.598554510692613,2.598554510692613,0,0,0,0,0,0,0,0,0,101.12044947999999,1.3481,1.0,0,0,0,0,0,1,0,3.24,0.21589216977601827,0.9031003984418988,0.004313279420471947,0.429429470733069,0.698620234073387,161.96962124863825,263.5013719862701,377.1739768398841,1.9914596470605002,0.3217129549246358
tributylamine,CCCCN(CCCC)CCCC,7.056517646524942,7.056517646524942,1,1,1,1,1,1,1,1,1,185.21434986399998,3.6887000000000025,1.0,0,0,0,0,0,1,0,3.24,0.22265042240892272,0.8907056365705248,0.0006876830511641616,0.4545805417981463,0.6091559653037646,885.809188219107,1187.0194641198666,1948.6297955367504,3.293628728659164,0.17574095788308716
"N,N-dimethyl-1-dodecanamine",CCCCCCCCCCCCN(C)C,-1.3862943611198906,-1.3862943611198906,0,0,0,0,0,0,0,0,0,213.24564999199998,4.468900000000004,1.0,0,0,0,0,0,1,0,3.24,0.591244730891398,0.9867616313415841,0.001512551577931179,0.16217731935167656,0.9110069607921096,602.2981127282658,3383.3200311910846,3713.8245664438487,4.247254476022973,0.17016344494202912
ethylenediamine,NCCN,-8.66561319653451,-8.66561319653451,0,0,0,0,0,0,0,0,0,60.06874825599999,-1.0962,1.0,0,0,0,0,0,2,2,52.04,0.34599917315314294,0.9519899339745177,0.021881693104428137,0.30612932824411515,0.787629837489801,35.994922044236624,92.61012253472367,117.58076970506197,1.4311306349211572,0.277135144163664
2-propen-1-amine,NCC=C,0.6161861394238168,0.6161861394238168,0,0,0,0,0,0,0,0,0,57.057849223999995,0.13110000000000005,0.3333333333333333,0,0,0,0,0,1,1,26.02,0.5938872833442735,0.9865993406169549,0.04850606444311009,0.16316170229005866,0.9665098030433746,19.925545684641907,118.03159053194314,122.12146235897637,1.5091571597779831,0.22703788191328023
di-2-propenylamine,C=CCNCC=C,1.1086626245216111,1.1086626245216111,0,0,0,0,0,0,0,0,0,97.08914935199999,0.948,0.3333333333333333,0,0,0,0,0,1,1,12.03,0.5714667352689092,0.9850919749053972,0.01007672566640086,0.1720284888528188,0.844775620494513,83.83433750819223,411.68300064428007,487.3282214314967,2.2489596011248705,0.0984851788469624
cyclohexanamine,NC1CCCCC1,-0.387689349903133,-0.387689349903133,0,0,0,0,0,0,0,0,0,99.10479941599999,1.2778,1.0,1,0,0,0,0,1,1,26.02,0.26569456993733304,0.9261051215039301,0.00603696429431576,0.3772655615401316,0.7184659497298093,119.01113120816319,226.64524443426112,315.4571827927193,1.825650122216888,0.33892274209614964
"N,N-dimethylcyclohexylamine",CN(C)C1CCCCC1,0.8675005677047231,0.8675005677047231,0,0,0,0,0,0,0,0,0,127.13609954399999,1.8806999999999998,1.0,1,0,0,0,0,1,0,3.24,0.35247161796885357,0.9538495658092223,0.004748939397905726,0.3002848744202047,0.8174888189025897,172.14134576303516,468.6337455519116,573.2601287207979,2.1842592065270945,0.30487333095570984
hexamethylenetetramine,C1N2CN3CN1CN(C2)C3,-8.732304571033183,-8.732304571033183,0,0,0,0,0,0,0,0,0,140.106196384,-1.0197999999999992,1.0,0,4,0,0,0,4,0,12.96,9.189749368392108e-14,0.0010247541104960172,0.0037623656245764385,0.9999994749393686,0.9999997391287528,265.79015409788394,265.790224316858,265.79029365390335,1.6863845443440657,0.9999987949873922
1-decanamine,CCCCCCCCCCN,1.8971199848858813,1.8971199848858813,0,0,0,0,0,0,0,0,0,157.183049736,3.0858000000000008,1.0,0,0,0,0,0,1,1,26.02,0.7932482961166215,0.9971963800993692,0.006180818147950689,0.07482900184229695,0.9721674168301676,157.28782073170996,2043.4602976778026,2101.963367935817,3.6981998219428394,0.14478882150772227
aminobenzene,Nc1ccccc1,0.6189021261948435,0.6189021261948435,1,1,1,1,1,1,1,1,1,93.057849224,1.2688000000000001,0.0,0,0,0,1,0,1,1,26.02,0.35050451128756327,0.9486080259397796,0.007629036920116228,0.31645349282735763,0.6854363852438377,89.84572920816264,194.60531564313246,283.9144810993706,1.7468531460900152,0.004936376022072277
2-methylbenzenamine,Cc1ccccc1N,-1.851991777093806,-1.851991777093806,1,0,0,0,0,0,0,0,0,107.073499288,1.57722,0.14285714285714285,0,0,0,1,0,1,1,26.02,0.2669023323476295,0.910003523122832,0.003733875055273868,0.41460051604409925,0.5953246464948745,159.43882365694458,228.9381167124094,384.5601186853944,1.8991043151090123,0.05331729126244247
3-methylbenzenamine,Cc1cccc(N)c1,-1.4989684857276249,-1.4989684857276249,0,0,0,0,0,0,0,0,0,107.073499288,1.5772199999999998,0.14285714285714285,0,0,0,1,0,1,1,26.02,0.3308750057676766,0.9429765763422369,0.0048758559104190346,0.33285909401708347,0.6762766748955504,138.6990689061258,281.7977541155282,416.69003911609303,1.976459673031864,0.04837925514404529
4-methylbenzenamine,Cc1ccc(N)cc1,-1.1561542760469863,-1.1561542760469863,1,1,0,0,0,0,0,0,0,107.073499288,1.5772199999999998,0.14285714285714285,0,0,0,1,0,1,1,26.02,0.49447218533846027,0.9768593318707431,0.008553910286883216,0.21388278504135289,0.7948096155430403,92.9176936496308,345.2913536380699,434.4327835064695,2.017877366444097,0.04689074579598224
4-ethylaniline,CCc1ccc(N)cc1,-1.1314021114911006,-1.1314021114911006,0,0,0,0,0,0,0,0,0,121.08914935199999,1.8312,0.25,0,0,0,1,0,1,1,26.02,0.5335887912954445,0.9816180067747428,0.007691934170179113,0.19085619920657867,0.8826478355807013,114.74979063167777,530.6804534274611,601.2369056321563,2.2679809909867314,0.17290147927267432
"2,4-dimethylbenzenamine",Cc1ccc(N)c(C)c1,0.07172512722167768,0.07172512722167768,1,1,0,0,0,0,0,0,0,121.08914935199999,1.88564,0.25,0,0,0,1,0,1,1,26.02,0.3525624814821621,0.9501052691853,0.004078595096220605,0.31192944308982534,0.7008993526043497,171.84823108668763,386.1396113228622,550.920199723503,2.139005586811584,0.06944850885986638
"3,4-dimethylbenzenamine",Cc1ccc(N)cc1C,-1.667706820558076,-1.667706820558076,0,0,0,0,0,0,0,0,0,121.08914935199999,1.88564,0.25,0,0,0,1,0,1,1,26.02,0.35383496175586765,0.9504563620401083,0.004091772695266863,0.31085801237459293,0.7018372048927158,171.52399636093236,387.256938492296,551.7760184165398,2.1405953128429664,0.07045797457646662
"2,6-dimethylbenzenamine",Cc1cccc(C)c1N,0.835099052681388,0.835099052681388,1,1,1,1,0,0,0,0,0,121.08914935199999,1.88564,0.25,0,0,0,1,0,1,1,26.02,0.2528713670663837,0.8979934291731941,0.002570819675824466,0.44000886486725194,0.5741530326660386,223.3346189409052,291.4219666981494,507.56845321351403,2.053802372380859,0.07565211789173117
"2,4,5-trimethylbenzenamine",Cc1cc(C)c(N)cc1C,-1.3609765531356006,-1.3609765531356006,0,0,0,0,0,0,0,0,0,135.104799416,2.1940600000000003,0.3333333333333333,0,0,0,1,0,1,1,26.02,0.328973834177428,0.9429180820541008,0.0029342559094604147,0.33302475964320755,0.6818226804126112,232.36646749669242,475.7385843513397,697.7453200345905,2.2800803186418586,0.0798800558607586
"2,6-diethylbenzenamine",CCc1cccc(CC)c1N,-2.1972245773362196,-2.1972245773362196,0,0,0,0,0,0,0,0,0,149.12044948,2.3936,0.4,0,0,0,1,0,1,1,26.02,0.3007162608695802,0.9389367255549859,0.002589530079160353,0.34408985077168575,0.7443029852889147,287.42781992717875,621.7369793008954,835.3278054629284,2.417582556437757,0.20212119076757484
"1,2-benzenediamine",Nc1ccccc1N,-5.787480427944841,-5.787480427944841,1,1,0,0,0,0,0,0,0,108.06874825599999,0.851,0.0,0,0,0,1,0,2,2,52.04,0.27241703419876134,0.9125375261854665,0.003842895237138084,0.4089929868632338,0.5959174762176349,155.0699250030641,225.94245210367183,379.15057221976053,1.8747231256423362,0.024805525252375175
"1,3-benzenediamine",Nc1cccc(N)c1,-9.204304081359048,-9.204304081359048,0,0,0,0,0,0,0,0,0,108.06874825599999,0.851,0.0,0,0,0,1,0,2,2,52.04,0.3368552091656314,0.9443202944555223,0.004953320686035676,0.3290276302674829,0.6735830103463737,135.98615010841684,278.38987346131614,413.2970534962883,1.9561997626051957,0.007862062086062684
phenylhydrazine,[H+].[Cl-].NNc1ccccc1,-5.8289456176102075,-5.8289456176102075,0,0,0,0,0,0,0,0,0,144.045425968,-1.9112999999999982,0.0,0,0,0,1,0,2,2,38.05,0.47450360597967006,0.9742423232026868,0.008081206996032098,0.22550364892974983,0.7853947707029018,97.18780512472128,338.49028289927037,430.98107541043726,1.7310814952404432,0.015137359904697651
(methylamino)-benzene,CNc1ccccc1,0.06107131828756344,0.06107131828756344,0,0,0,0,0,0,0,0,0,107.073499288,1.7283,0.14285714285714285,0,0,0,1,0,1,1,12.03,0.4577568286404889,0.9718346251728907,0.007651825494909766,0.23566387358920113,0.7764370562020948,101.47082636928992,334.31390444638595,430.57438046770545,2.010600234844588,0.04920421343451057
(ethylamino)-benzene,CCNc1ccccc1,0.0,0.0,0,0,0,0,0,0,0,0,0,121.08914935199999,2.1184,0.25,0,0,0,1,0,1,1,12.03,0.6023953385971607,0.9876154438421593,0.008156806083230389,0.15689402501196292,0.8553953474231618,104.86890808668025,571.7513847952697,668.4060025783912,2.3557518443558787,0.061507101387646285
(dimethylamino)-benzene,CN(C)c1ccccc1,2.0901800059272024,2.0901800059272024,0,0,0,0,0,0,0,0,0,121.08914935199999,1.7526,0.25,0,0,0,1,0,1,0,3.24,0.42160392459884255,0.9659132817693663,0.005257200350443555,0.2588658573499654,0.7564928953250235,143.89653140405758,420.5139479708147,555.8729640020517,2.1499487683731755,0.07079619196661399
(diethylamino)-benzene,CCN(CC)c1ccccc1,1.503189713132901,1.503189713132901,1,1,0,0,0,0,0,0,0,149.12044948,2.532800000000001,0.4,0,0,0,1,0,1,0,3.24,0.2668080496015584,0.9289797617273514,0.0031462568652534505,0.3701305206288635,0.8999977399052859,286.0534846485859,695.5586619507823,772.8448985038358,2.4244772704623676,0.4654057888390102
1-naphthylamine,Nc1cccc2ccccc12,-4.199011022478485,-4.199011022478485,1,1,0,0,0,0,0,0,0,143.073499288,2.4220000000000006,0.0,0,0,0,2,0,1,1,26.02,0.3032508795461104,0.9310048032140213,0.002470292631019474,0.3650069264992397,0.6385846716631401,258.50567809029184,452.25926299426067,708.2212947836492,2.225969787854828,0.022376371336193114
2-naphthylamine,Nc1ccc2ccccc2c1,-4.787491742782046,-4.787491742782046,0,0,0,0,0,0,0,0,0,143.073499288,2.4220000000000006,0.0,0,0,0,2,0,1,1,26.02,0.47767840621764507,0.9744853325105935,0.004405896051275548,0.2244511900652743,0.7762337434453036,176.18067571534664,609.2967713536078,784.9398154855415,2.341734770069862,0.002480648353544905
diphenylamine,N(c1ccccc1)c2ccccc2,-2.1096900833227727,-2.1096900833227727,1,1,0,0,0,0,0,0,0,169.089149352,3.430200000000002,0.0,0,0,0,2,0,1,1,12.03,0.628879681582017,0.9895579173700115,0.004497306635584758,0.1441357976712429,0.9017136527385619,200.50081655624476,1254.3332509691086,1391.0549620266017,2.8997406395291128,0.10052799409112025
benzidine,Nc1ccc(cc1)c2ccc(N)cc2,-11.223812142880739,-11.223812142880739,1,1,1,1,1,1,1,1,1,184.100048384,2.518,0.0,0,0,0,2,0,2,2,52.04,0.733798874048392,0.9951388364267116,0.005262935434028675,0.09848195893304727,0.9418474032112075,178.95857074770183,1711.4978922758999,1817.1711112018638,3.172040576842433,0.09578792745898308
"1,2-diphenylhydrazine",N(Nc1ccccc1)c2ccccc2,-5.5084942268489945,-5.5084942268489945,1,1,1,1,0,0,0,0,0,184.100048384,3.1256000000000013,0.0,0,0,0,2,0,2,2,24.06,0.7223262491686686,0.994639016261344,0.004752973207815904,0.10340806221308863,0.9475825044154488,199.3662625442999,1826.8980030627051,1927.9566629289916,3.2758284296628317,0.1187683960597835
azobenzene,c1ccc(cc1)N=Nc2ccccc2,0.3566749439387322,0.3566749439387322,0,0,0,0,0,0,0,0,0,182.08439832,4.102000000000002,0.0,0,0,0,2,0,2,0,24.72,0.7213456591260252,0.9945756745701388,0.005065016941434995,0.10401551592600618,0.9557880181223573,188.70381465132238,1733.9801991274057,1814.1890944958745,3.2020934817047855,0.11828853036383917
"4,4'-methylenebisbenzenamine",Nc1ccc(Cc2ccc(N)cc2)cc1,-12.154779351142624,-12.154779351142624,0,0,0,0,0,0,0,0,0,198.115698448,2.4418000000000006,0.07692307692307693,0,0,0,2,0,2,2,52.04,0.595105345475422,0.9865817319820492,0.0030008466137631203,0.16326814177695514,0.9776635856113447,325.7959207669516,1950.8938155840856,1995.4653566893037,3.282321363122448,0.32166137849034143
"N,N-dimethyl-4-(phenylazo)-benzenamine",CN(C)c1ccc(cc1)N=Nc2ccccc2,-7.24422751560335,-7.24422751560335,0,0,0,0,0,0,0,0,0,225.12659748,4.168000000000003,0.14285714285714285,0,0,0,2,0,3,0,27.96,0.7965335769106217,0.9972981835822102,0.0039547077552229285,0.07345973743231181,0.9689623418625893,245.01490421963396,3231.8413280833197,3335.363190555897,3.8882442599422173,0.09259371287653125
N-phenyl-1-naphthalenamine,N(c1ccccc1)c2cccc3ccccc23,-4.248495242049359,-4.248495242049359,0,0,0,0,0,0,0,0,0,219.104799416,4.583400000000003,0.0,0,0,0,3,0,1,1,12.03,0.5409473995830699,0.9823625201451992,0.0020512037508021064,0.18698630702266184,0.8763587407443564,427.24119454328394,2002.3741909544715,2284.8795793988506,3.2786582254696683,0.14050005537887794
auramine,CN(C)c1ccc(cc1)C(=N)c2ccc(cc2)N(C)C,-4.787491742782046,-4.787491742782046,0,0,0,0,0,0,0,0,0,267.1735476720003,3.234770000000002,0.23529411764705882,0,0,0,2,0,3,1,30.330000000000005,0.617997963407573,0.9887926568782809,0.001420868366435429,0.14929528359459437,0.9085038254973099,639.4004166455603,3890.931518804512,4282.7904623017275,4.059650928236483,0.1359872679351938
amitraz,CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,0.0,0.0,0,0,0,0,0,0,0,0,0,293.18919773600066,4.871880000000004,0.2631578947368421,0,0,0,2,0,2,0,27.96,0.6221665654150862,0.9886110041201218,0.0012628232853586791,0.15049346342152087,0.986138753378182,780.9000394683802,5117.004911219282,5188.929948944945,4.346586995376362,0.27376270944708064
pyrrolidine,[H+].[Cl-].C1CCNC1,-1.4350845252893227,-1.4350845252893227,0,0,0,0,0,0,0,0,0,107.05017699999999,-2.513699999999999,1.0,0,1,0,0,0,1,1,12.03,0.1295523471741179,0.8008940755442477,0.008445931596772304,0.5988060451917004,0.6072835104707012,71.9024897979023,72.92043353048484,120.07642604022745,1.1095620754923055,0.6224448801716876
1-pyrroline,C1CC=NC1,-0.4700036292457356,-0.4700036292457356,0,0,0,0,0,0,0,0,0,69.057849224,0.851,0.75,0,1,0,0,0,1,0,12.36,0.18106818419774004,0.8432362487306891,0.008909959481657674,0.5375431413631795,0.5680439912976712,63.753824298198516,67.37129362863783,118.60224676390133,1.3441788234934555,0.4190531071190934
3-pyrroline,C1NCC=C1,-1.589235205116581,-1.589235205116581,0,0,0,0,0,0,0,0,0,69.057849224,0.14579999999999999,0.5,0,1,0,0,0,1,1,12.03,0.2020430660055705,0.8459462571141803,0.008255575394770967,0.5332681596293832,0.5364335963433914,64.97834138649684,65.364047571511,121.84928016639175,1.3507947065291068,0.30521200008381366
piperidine,C1CCNCC1,-0.8613832988705517,-0.8613832988705517,0,0,0,0,0,0,0,0,0,85.08914935199999,0.7599,1.0,0,1,0,0,0,1,1,12.03,0.1585716319531911,0.8222820048806683,0.005145441690694101,0.5690802267250451,0.5765902136326364,112.05844868001148,113.5372515674618,196.9115133816682,1.5751058341892132,0.483198990971687
N-methylpiperidine,[H+].[Cl-].CN1CCCCC1,1.4271163556401458,1.4271163556401458,0,0,0,0,0,0,0,0,0,135.081477128,-1.7813999999999983,1.0,0,1,0,0,0,1,0,3.24,0.19834883122761648,0.8974961932221052,0.006004258941197699,0.44102220256108393,0.733686867836087,122.19440817283188,203.28326347014703,277.07087639404574,1.4903570818428409,0.398927273748125
cyromazine,Nc1nc(N)nc(NC2CC2)n1,-18.951308995014536,-18.951308995014536,0,0,0,0,0,0,0,0,0,166.09669431999998,-0.3897000000000006,0.5,1,0,0,0,1,6,3,102.74,0.4143461560871199,0.965541102219174,0.0027719213300331376,0.2602506098463219,0.7955262027141522,286.9945095825075,877.2761475671495,1102.7621020829802,2.6116445569026783,0.11769399501671488
1H-benzotriazole,[nH]1nc2ccccc2n1,-3.4339872044851463,-3.4339872044851463,0,0,0,0,0,0,0,0,0,119.04834715999999,0.9578999999999999,0.0,0,0,0,1,1,2,1,41.57,0.35954392539793434,0.9510906399768565,0.00524701348272656,0.30891195274448885,0.6910880473038503,131.71074356468645,294.65910842998693,426.369851974063,1.8918562840025106,1.2739654989884804e-10
pyrrole,[nH]1cccc1,0.5288098814617269,0.5288098814617269,0,0,0,0,0,0,0,0,0,67.04219916,1.0147,0.0,0,0,0,0,1,0,1,15.79,0.25013831753701926,0.8699103532572571,0.009259986958299262,0.49320987145011014,0.5067901285500996,54.72903264684288,56.23596585560577,110.96499850242537,1.2860589415170034,4.856670148875211e-13
pyridine,c1ccncc1,0.3857875048153604,0.3857875048153604,1,1,1,0,0,0,0,0,0,79.04219916,1.0816,0.0,0,0,0,0,1,1,0,12.89,0.2501233033059977,0.8696952989501725,0.006010942860299985,0.4935889858819483,0.5064110141181443,84.24818300350155,86.4367095148639,170.68489251834967,1.4689391622441772,3.988957718455752e-13
pyridine-d5,c1(c(c(nc(c1[2H])[2H])[2H])[2H])[2H],-1.4350845252893227,-1.4350845252893227,0,0,0,0,0,0,0,0,0,84.07358288999998,1.0816,0.0,0,0,0,0,1,1,0,12.89,0.2501943257117355,0.8706224964099876,0.005138539287755926,0.49195169350744306,0.5080483064931889,98.87018042340607,102.10520339641339,200.97538381969244,1.5455729679588703,1.5882572130539611e-12
2-methylpyridine,Cc1ccccn1,0.2772401672331084,0.2772401672331084,1,0,0,0,0,0,0,0,0,93.057849224,1.39002,0.16666666666666666,0,0,0,0,1,1,0,12.89,0.34377855819647296,0.947409154500445,0.007793668278822845,0.32002483336258714,0.6915501319030851,88.73230257723219,191.74398094858307,277.26692845957604,1.7304524857438797,0.06596700008346612
3-methylpyridine,Cc1cccnc1,0.1393187827452133,0.1393187827452133,1,0,0,0,0,0,0,0,0,93.057849224,1.39002,0.16666666666666666,0,0,0,0,1,1,0,12.89,0.3466524514989838,0.948274742347667,0.007796643022889693,0.31745080410272375,0.6940578585722653,89.02008935571665,194.62887411098635,280.4216848885684,1.7402405462950017,0.06872106873023047
4-methylpyridine,Cc1ccncc1,-0.4669330919978223,-0.4669330919978223,0,0,0,0,0,0,0,0,0,93.057849224,1.39002,0.16666666666666666,0,0,0,0,1,1,0,12.89,0.3550557108383682,0.9507096773908442,0.008031241231241453,0.3100824234222199,0.7013792737867751,87.33136679526152,197.53590011860626,281.63920363956856,1.7439939326825353,0.07031977478197281
4-aminopyridine,Nc1ccncc1,-10.668955394675699,-10.668955394675699,0,0,0,0,0,0,0,0,0,94.053098192,0.6638000000000001,0.0,0,0,0,0,1,2,1,38.91,0.3602350170812171,0.9514355009342458,0.008126241326347244,0.30784815666493925,0.6940378581549503,85.40699571703728,192.54845967265933,277.4322141223471,1.71770698289581,0.005275994329661143
2-ethylpyridine,CCc1ccccn1,0.5108256237659906,0.5108256237659906,0,0,0,0,0,0,0,0,0,107.073499288,1.644,0.2857142857142857,0,0,0,0,1,1,0,12.89,0.39677691439213925,0.9628088658189164,0.007635995772569019,0.2701834338009862,0.827924788974928,108.42394543343033,332.244175299523,401.2975329690054,1.9820926141741506,0.22023121083449254
3-ethylpyridine,CCc1cccnc1,0.05129329438755048,0.05129329438755048,0,0,0,0,0,0,0,0,0,107.073499288,1.644,0.2857142857142857,0,0,0,0,1,1,0,12.89,0.40284564366088255,0.963903001233476,0.007641842070724823,0.2662536463846035,0.8297477879171364,108.57955192450548,338.3752457318536,407.80493863232306,1.9970952723639785,0.2322246173987507
4-ethylpyridine,CCc1ccncc1,-0.1823215567939546,-0.1823215567939546,0,0,0,0,0,0,0,0,0,107.073499288,1.644,0.2857142857142857,0,0,0,0,1,1,0,12.89,0.4113908525778434,0.965403796095184,0.007808586311384537,0.2607594878139783,0.8349233131114722,106.92374775882222,342.3581265536817,410.0473913919479,2.0024263736838326,0.23389839862505787
"2,3-dimethylpyridine",Cc1cccnc1C,-0.3364722366212129,-0.3364722366212129,0,0,0,0,0,0,0,0,0,107.073499288,1.69844,0.2857142857142857,0,0,0,0,1,1,0,12.89,0.25953482655401827,0.9065684581775382,0.003731157296392539,0.4220587999764977,0.5949874125901807,159.46457501683003,224.80141367586654,377.82549499195324,1.8857334706509015,0.0974855621621718
"2,4-dimethylpyridine",Cc1ccnc(C)c1,-0.301586247117748,-0.301586247117748,0,0,0,0,0,0,0,0,0,107.073499288,1.69844,0.2857142857142857,0,0,0,0,1,1,0,12.89,0.33340587793992765,0.9444873117048196,0.005097543671734331,0.3285478930515353,0.6871468141172544,134.7995933664002,281.92879359446687,410.2890209229125,1.9644187961505613,0.08797855567533842
"2,5-dimethylpyridine",Cc1ccc(C)nc1,-0.0953101798043249,-0.0953101798043249,0,0,0,0,0,0,0,0,0,107.073499288,1.69844,0.2857142857142857,0,0,0,0,1,1,0,12.89,0.4895484829521156,0.9763253139833111,0.008689270580033872,0.21630737683997095,0.7988393381056645,91.93399270374091,339.51911836645456,425.01552210933494,1.9990906434995137,0.08253937066757687
"2,6-dimethylpyridine",Cc1cccc(C)n1,0.14499435911371356,0.14499435911371356,0,0,0,0,0,0,0,0,0,107.073499288,1.69844,0.2857142857142857,0,0,0,0,1,1,0,12.89,0.31259095551206756,0.9369959987918727,0.004729817830685537,0.34934008966624597,0.6665707928657891,140.9294853897527,268.90552099005697,403.4162970656889,1.9480008381212564,0.08588121225542361
"3,4-dimethylpyridine",Cc1ccncc1C,-0.9932517730102834,-0.9932517730102834,0,0,0,0,0,0,0,0,0,107.073499288,1.69844,0.2857142857142857,0,0,0,0,1,1,0,12.89,0.26341718065548847,0.9098604945872891,0.0037977946957643417,0.4149143048743604,0.6019446599418218,158.49847297252987,229.94461336694013,382.002912675003,1.8960415814611322,0.1010144948075628
"3,5-dimethylpyridine",Cc1cncc(C)c1,-0.3364722366212129,-0.3364722366212129,0,0,0,0,0,0,0,0,0,107.073499288,1.69844,0.2857142857142857,0,0,0,0,1,1,0,12.89,0.329074497123049,0.9430315778941595,0.004976931197842403,0.3327032357739426,0.6829282203768436,137.2187384613447,281.66407411629126,412.4358398322849,1.969520555669173,0.08868736564228773
5-ethyl-2-methylpyridine,CCc1ccc(C)nc1,0.6539264674066639,0.6539264674066639,0,0,0,0,0,0,0,0,0,121.08914935199999,1.9524199999999998,0.375,0,0,0,0,1,1,0,12.89,0.5294863591378158,0.9811875992450785,0.00779282342523856,0.1930567146920284,0.8863879488397329,113.7441336049005,522.2373613859252,589.1747085116908,2.2483291127647806,0.1856232042991903
"2,4,6-trimethylpyridine",Cc1cc(C)nc(C)c1,1.384696915671631,1.384696915671631,1,1,0,0,0,0,0,0,0,121.08914935199999,2.00686,0.375,0,0,0,0,1,1,0,12.89,0.23784635949523095,0.869833242658824,0.0019282350861614158,0.4933458522838064,0.5241710028376662,271.83978063647106,288.8248269804443,551.0125997372127,2.141674683965064,0.09382013998905465
"4-(1,1-dimethylethyl)-pyridine",CC(C)(C)c1ccncc1,0.28768207245178085,0.28768207245178085,0,0,0,0,0,0,0,0,0,135.104799416,2.3791,0.4444444444444444,0,0,0,0,1,1,0,12.89,0.33796080686577723,0.950397234410828,0.004486591489525852,0.31103873846234914,0.8684977512232631,193.57629355175527,540.5133022045886,622.3542910079912,2.2396570009398955,0.4057271663559588
"2,6-bis-(1,1-dimethylethyl)-pyridine",CC(C)(C)c1cccc(n1)C(C)(C)C,4.201932253054617,4.201932253054617,1,1,1,1,1,0,0,0,0,191.167399672,3.6766000000000023,0.6153846153846154,0,0,0,0,1,1,0,12.89,0.3337695891219596,0.9495326397312195,0.001998508769033722,0.3136682420728344,0.851168299754928,425.90170878583007,1155.7243759659193,1357.8094676442724,2.7716542764279457,0.32384638530430904
amitrole,Nc1[nH]ncn1,-20.076863827930136,-20.076863827930136,1,1,1,1,0,0,0,0,0,84.04359612799999,-0.6131000000000004,0.0,0,0,0,0,1,3,2,67.59,0.38596508128406276,0.9580332473460004,0.013677801673137108,0.28665710697569885,0.7157240432130063,52.32741783489025,130.65083736737424,182.54359149492942,1.4743145617523556,0.009995215512983933
"1,3,5-triazine-2,4,6-triamine",Nc1nc(N)nc(N)n1,-20.12542883619079,-20.12542883619079,0,0,0,0,0,0,0,0,0,126.06539419199999,-1.3818000000000001,0.0,0,0,0,0,1,6,3,116.72999999999999,0.24742616456520297,0.865097931267232,0.0020195067333519693,0.5016029997090883,0.5018436469519642,248.49813009487028,248.61734865995427,495.40798248613004,1.983618941211763,0.012892478665552123
3-cyanopyridine,N#Cc1cccnc1,-3.58351893845611,-3.58351893845611,0,0,0,0,0,0,0,0,0,104.037448128,0.9532799999999999,0.0,0,0,0,0,1,2,0,36.68,0.5024107629038077,0.9777150550588057,0.009184187237731149,0.20993635014298098,0.7900636498669922,86.0243404687129,323.7395732650563,409.7639137296826,1.9838848452421143,3.7467769007295784e-11
4-cyanopyridine,N#Cc1ccncc1,-2.3978952727983707,-2.3978952727983707,0,0,0,0,0,0,0,0,0,104.037448128,0.9532799999999999,0.0,0,0,0,0,1,2,0,36.68,0.5080113723966927,0.978396769394558,0.00935412935252426,0.20673597083790704,0.7932640291968929,84.80361980271594,325.3989175784447,410.2025373668856,1.98494636631036,4.9125791160861984e-11
indole,[nH]1ccc2ccccc12,-2.3931696870907975,-2.3931696870907975,0,0,0,0,0,0,0,0,0,117.057849224,2.1679000000000004,0.0,0,0,0,1,1,0,1,15.79,0.38018252147616854,0.956513726508523,0.005538175517144016,0.2916873171750503,0.708312682828929,127.89639487522041,310.5744859103672,438.47088078384274,1.9346275959813475,3.1436183037135487e-12
2-methylpyrazine,Cc1cnccn1,-1.5040773967762742,-1.5040773967762742,0,0,0,0,0,0,0,0,0,94.053098192,0.7850199999999998,0.2,0,0,0,0,1,2,0,25.78,0.34321913027503015,0.9472566011807508,0.007934973947139583,0.32047610132347143,0.6913232385324339,87.1235675300035,187.9408374247156,271.85667564666744,1.7045639372784183,0.07533688745307905
2-ethylpyrazine,CCc1cnccn1,-1.3862943611198906,-1.3862943611198906,0,0,0,0,0,0,0,0,0,108.06874825599999,1.039,0.3333333333333333,0,0,0,0,1,2,0,25.78,0.39758762026589217,0.9629615568325325,0.007765397278373394,0.26963872137114403,0.8291593514822942,106.77616633877835,328.3447436073688,395.99715425072935,1.9602666371375903,0.24443153749987995
"2,5-dimethylpyrazine",Cc1cnc(C)cn1,-1.8324214381428474,-1.8324214381428474,0,0,0,0,0,0,0,0,0,108.06874825599999,1.09344,0.3333333333333333,0,0,0,0,1,2,0,25.78,0.488005138264232,0.9761304353929687,0.008856944065149149,0.2171851125181776,0.7982739125238318,90.12972269576923,331.2759587286072,414.99033543666906,1.9664810495247378,0.08847734572004456
"2,6-dimethylpyrazine",Cc1cncc(C)n1,0.020202707317519254,0.020202707317519254,0,0,0,0,0,0,0,0,0,108.06874825599999,1.0934399999999997,0.3333333333333333,0,0,0,0,1,2,0,25.78,0.31377185826172305,0.937489599325206,0.0048233422259990905,0.34801329163850153,0.668105385009605,138.5150283154988,265.91695933979224,398.01648857533047,1.92616002758665,0.09429264798994424
2-isobutylpyrazine,CC(C)Cc1cnccn1,-0.6931471805599453,-0.6931471805599453,0,0,0,0,0,0,0,0,0,136.100048384,1.6751,0.5,0,0,0,0,1,2,0,25.78,0.48294261260849736,0.9755745229847749,0.005730929774244499,0.21966872809534999,0.9186280399264113,160.29301982635317,670.3260126905848,729.7034093845891,2.3933533102687914,0.2747325336759007
3-methylindole,Cc1c[nH]c2ccccc12,-1.547562508716013,-1.547562508716013,0,0,0,0,0,0,0,0,0,131.073499288,2.4763200000000003,0.1111111111111111,0,0,0,1,1,0,1,15.79,0.3399155432317818,0.9456231959275351,0.0035572215106427253,0.32526415622351407,0.6801494495287884,191.20244479964862,399.8173026162611,587.8374273378548,2.1197522021101816,0.03497788518281497
"2,3-diethyl-5-methylpyrazine",CCc1ncc(C)nc1CC,0.21072103131565253,0.21072103131565253,0,0,0,0,0,0,0,0,0,150.115698448,1.90982,0.5555555555555556,0,0,0,0,1,2,0,25.78,0.25429670155008127,0.9017698073743738,0.0015134403396102711,0.43221662914328574,0.5855387509212551,386.8925226824853,524.1366231588802,895.1356717795908,2.4518425915888153,0.10067770167162012
benzo[$b$]pyridine,c1ccc2ncccc2c1,-2.8544121519081407,-2.8544121519081407,1,0,0,0,0,0,0,0,0,129.057849224,2.2348,0.0,0,0,0,1,1,1,0,12.89,0.39185921182499667,0.9592538601201119,0.004578895489306687,0.28254562789868926,0.7174543721552977,156.68721285096004,397.86821957498967,554.5554323960109,2.072073237003062,2.113889126692586e-10
benzo[$c$]pyridine,c1ccc2cnccc2c1,2.9565115604007097,2.9565115604007097,0,0,0,0,0,0,0,0,0,129.057849224,2.2348,0.0,0,0,0,1,1,1,0,12.89,0.39983246074777656,0.9610087059405519,0.004643042205968042,0.2765181135232664,0.723481886484675,155.82065688628262,407.6891070931003,563.5097639749079,2.0887349907264805,1.2346704392951947e-11
benzo[$f$]quinoline,c1ccc2c(c1)ccc3ncccc23,-4.605170185988091,-4.605170185988091,0,0,0,0,0,0,0,0,0,179.073499288,3.388000000000001,0.0,0,0,0,2,1,1,0,12.89,0.4423036385578329,0.9690618970943687,0.0025072100756773105,0.24681782674649533,0.7531821732659234,300.4064879016789,916.711788623601,1217.1182765101648,2.60597792329533,1.893839948650536e-11
carbazole,[nH]1c2ccccc2c3ccccc13,0.9210556186738031,0.9210556186738031,1,1,1,1,1,1,1,0,0,167.073499288,3.3211000000000013,0.0,0,0,0,2,1,0,1,15.79,0.5127881707792823,0.9789638673272206,0.003621165588985721,0.2040336895410461,0.7959663104651651,219.80942072525139,857.5098260180514,1077.3192467366114,2.538281516505895,7.672669465551101e-12
benzyladenine,C(Nc1ncnc2nc[nH]c12)c3ccccc3,-18.51599092375669,-18.51599092375669,0,0,0,0,0,0,0,0,0,225.10144535199998,1.9649999999999999,0.08333333333333333,0,0,0,1,2,4,2,66.49000000000001,0.41449159276191977,0.9645953790153822,0.0018232637593544004,0.2637342503016459,0.9502386779957429,521.1745547622869,1877.8001695111832,1976.1352731630186,3.116321603951069,0.40015737561509623
paraquat,C[n+]1ccc(cc1)c2cc[n+](C)cc2,-19.296149481306266,-19.296149481306266,0,0,0,0,0,0,0,0,0,186.11460128817998,1.0025999999999997,0.16666666666666666,0,0,0,0,2,0,0,7.76,0.737399621589661,0.9952838361114565,0.005314363428487681,0.0970055955873853,0.9434717139745908,177.53240377146665,1726.6715415546214,1830.1253932464194,3.166167180795737,0.09617075319235976
acridine,c1ccc2nc3ccccc3cc2c1,-3.4965075614664802,-3.4965075614664802,0,0,0,0,0,0,0,0,0,179.073499288,3.3880000000000017,0.0,0,0,0,2,1,1,0,12.89,0.5701085166400389,0.9848609881415424,0.003644237124631961,0.17334599515669474,0.8266540048485309,226.83869808060763,1081.7505074372007,1308.58920551097,2.702128555547435,5.280080296354571e-12
cyprodinil,Cc1cc(nc(Nc2ccccc2)n1)C3CC3,-4.787491742782046,-4.787491742782046,0,0,0,0,0,0,0,0,0,225.12659748,3.4060200000000016,0.2857142857142857,1,0,0,1,1,3,1,37.81,0.5369446647322321,0.9818011240334544,0.0016393149757898125,0.18991196077826536,0.826518788492685,504.18546813706314,2194.2733916944235,2654.837884201157,3.4468301597342412,0.052687801769822684
hydrogen cyanide,C#N,2.2695277510954712,2.2695277510954712,0,0,0,0,0,0,0,0,0,27.010899031999998,0.13978,0.0,0,0,0,0,0,1,0,23.79,0.9999999999860806,1.0,0.0,4.639756642941571e-12,0.9999999999953606,5.322203683456577e-11,11.470868179107013,11.470868179160231,0.6514892564597496,0.0
ethane nitrile,CC#N,0.9224385521962359,0.9224385521962359,1,1,0,0,0,0,0,0,0,41.026549096,0.52988,0.5,0,0,0,0,0,1,0,23.79,0.8401647264738684,0.998363521558093,0.31619913045584797,0.05718635171195064,0.9999999980639591,3.162564035588304,55.30277653303327,55.302776640101705,1.1771256899256226,0.4207723626097661
propane nitrile,CCC#N,1.3117461683612428,1.3117461683612428,0,0,0,0,0,0,0,0,0,55.042199159999996,0.91998,0.6666666666666666,0,0,0,0,0,1,0,23.79,0.6117138535381008,0.9883539438382796,0.04980663982011753,0.1521725392418716,0.9007749450379888,18.085438975430634,107.05551987397503,118.84824335279454,1.4882412569447705,0.3868543778580187
butane nitrile,CCCC#N,1.7083702617385366,1.7083702617385366,0,0,0,0,0,0,0,0,0,69.057849224,1.31008,0.75,0,0,0,0,0,1,0,23.79,0.7519460732365276,0.9958433576098416,0.04456958159786345,0.09108241929350165,0.9492627035778559,21.29844323293717,221.9727798418271,233.83703900426286,1.857943276326306,0.3151220935516545
2-methylpropane nitrile,CC(C)C#N,2.364460496712133,2.364460496712133,0,0,0,0,0,0,0,0,0,69.057849224,1.16598,0.75,0,0,0,0,0,1,0,23.79,0.28336975981113355,0.9333475202825606,0.011813743510955082,0.35897410266256685,0.7385229873401816,62.51388365214945,128.61078212212846,174.14594308746575,1.6256660881283744,0.4183354308677142
pentane nitrile,CCCCC#N,1.8986047683356748,1.8986047683356748,0,0,0,0,0,0,0,0,0,83.073499288,1.70018,0.8,0,0,0,0,0,1,0,23.79,0.5343639301077083,0.9816894391477969,0.014064961282129954,0.1904884381417516,0.8859066224322815,62.98678003172737,292.9332934856073,330.65933369066676,2.0320811641456578,0.34399258698801977
ethanedinitrile,NCCN,6.319968614080018,6.319968614080018,0,0,0,0,0,0,0,0,0,60.06874825599999,-1.0962,1.0,0,0,0,0,0,2,2,52.04,0.647363969748966,0.9906798236902385,0.04861134952531514,0.13621118505129448,0.9361560105464363,19.25797205154566,132.3567244510837,141.38319143390083,1.5612771765772133,0.3607474419017721
hexanedinitrile,N#CCCCCC#N,-6.657722426645442,-6.657722426645442,1,1,1,0,0,0,0,0,0,108.06874825599999,1.59396,0.6666666666666666,0,0,0,0,0,2,0,47.58,0.4768795886124802,0.975028405595237,0.0062204779239983495,0.22208018435333254,0.8258896703281922,132.7694881999249,493.75386263467556,597.844821619415,2.379248495687161,0.30772485512938635
2-propenenitrile,C=CC#N,2.2451195145968974,2.2451195145968974,0,0,0,0,0,0,0,0,0,53.026549096,0.6959799999999999,0.0,0,0,0,0,0,1,0,23.79,0.7513660005324216,0.9958331071524792,0.08947414246886763,0.0911944225215495,0.9088055774803231,10.157186784959022,101.22228691671249,111.37947370146294,1.4487804887811626,4.073819444919324e-12
2-methyl-2-propene nitrile,CC(=C)C#N,3.0688235286430317,3.0688235286430317,0,0,0,0,0,0,0,0,0,67.04219916,1.08608,0.25,0,0,0,0,0,1,0,23.79,0.35681627171034197,0.9516758643925899,0.013392285879360233,0.30710429683190177,0.711298841556022,53.1125789849105,123.01656568712362,172.94638835347354,1.6129190617970852,0.13530119856268588
benzenenitrile,N#Cc1ccccc1,1.6027262826751518,1.6027262826751518,1,1,1,0,0,0,0,0,0,103.04219916,1.5582799999999999,0.0,0,0,0,1,0,1,0,23.79,0.49671745692840885,0.9770028367303797,0.008840888616799634,0.21322630471119416,0.7867736952916008,88.99260350329011,328.3696146530274,417.36221815515097,2.0117624182730607,5.039578696616705e-12
2-methylbenzonitrile,Cc1ccccc1C#N,0.27443684570176036,0.27443684570176036,0,0,0,0,0,0,0,0,0,117.057849224,1.8667,0.125,0,0,0,1,0,1,0,23.79,0.3191340890779494,0.9383115330262274,0.003726297428424906,0.3457910741907185,0.6605020159203439,177.25423925688506,338.57664670380336,512.6050164010937,2.095080027788635,0.0507984612339174
benzeneacetonitrile,N#CCc1ccccc1,2.659260036932778,2.659260036932778,0,0,0,0,0,0,0,0,0,117.057849224,1.75268,0.125,0,0,0,1,0,1,0,23.79,0.45218997955377205,0.9714830204805339,0.006990580422088155,0.23710913292831712,0.9069974848928044,129.74566203787057,496.30728133815563,547.1980789415451,2.2377289103678946,0.2074868913850096
"3,7-dimethyl-2,6-octadienenitrile",CC(C)=CCC\C(C)=C\C#N,3.540459448995663,3.540459448995663,0,0,0,0,0,0,0,0,0,149.12044948,3.2026800000000017,0.5,0,0,0,0,0,1,0,23.79,0.6696795286405658,0.9919496028086466,0.005203726431673312,0.12663327164599458,0.9546561357716923,183.45624972923733,1383.0301639783931,1448.7207614922272,3.1783763905007985,0.25137726955598144
formamide,NC=O,-8.85366542803745,-8.85366542803745,0,0,0,0,0,0,0,0,0,45.021463716,-0.8985000000000001,0.0,0,0,1,0,0,1,1,43.09,0.6425834756748378,0.990396996088442,0.12160263624769943,0.13825263158070694,0.8617473684195288,7.0865845923289505,44.17164110150695,51.25822569382382,1.0667871418088026,9.786889972260183e-13
urea,NC(N)=O,-15.930722678240471,-15.930722678240471,0,0,0,0,0,0,0,0,0,60.032362748,-0.9762000000000002,0.0,0,0,2,0,0,1,2,69.11,0.24037502775036373,0.8673615905374158,0.011540974087458203,0.4976784818137147,0.5156963994826885,44.68395783360311,46.30169278255177,89.7847897115405,1.2267907950365158,0.06452337975749564
ethanolamine,NCCO,-11.002099841204238,-11.002099841204238,0,0,0,0,0,0,0,0,0,61.052763844,-1.0626000000000002,1.0,0,0,0,0,0,2,2,46.25,0.4241157733108413,0.9672475957520376,0.029508814480285774,0.2538347661607902,0.8967963515366502,30.390795676857202,107.37045636229838,119.72668731125005,1.4517763381355215,0.4125921035728187
"1,1'-azodiformamide",NC(=O)N=NC(N)=O,-16.300417207752275,-16.300417207752275,0,0,0,0,0,0,0,0,0,116.033425368,-0.40399999999999986,0.0,0,0,4,0,0,2,2,110.9,0.5918314645877979,0.9867177080638257,0.009696103791339538,0.16244434306331076,0.8375556569629843,86.38064061474677,445.37466085089005,531.7553014516543,2.1403126310593037,2.2144741672675424e-11
ethanamide,CC(N)=O,-8.150070497288935,-8.150070497288935,0,0,0,0,0,0,0,0,0,59.03711378,-0.5084000000000002,0.5,0,0,1,0,0,1,1,43.09,0.2300963728151269,0.8783666107912059,0.011943016312560369,0.47798754905035984,0.5557937930994293,46.53713756673896,54.11239740364598,97.3605644314302,1.2946504897654376,0.1976544041782302
N-methylmethanamide,CNC=O,-6.753812889097487,-6.753812889097487,1,0,0,0,0,0,0,0,0,59.03711378,-0.6378000000000001,0.5,0,0,1,0,0,1,1,29.1,0.44179318479206325,0.9697325774915923,0.030802719584326302,0.24416946605075965,0.7868818474237063,25.545856276408276,82.32630764987532,104.62346782991132,1.341170130011686,0.19443385694696627
N-nitrosodimethylamine,CN(C)N=O,-0.26225044702869393,-0.26225044702869393,1,1,1,0,0,0,0,0,0,74.048012812,0.22939999999999994,1.0,0,0,0,0,0,2,0,32.67,0.2919686694600872,0.9350008348766327,0.013175141335525501,0.35464551143359996,0.7200626807161674,54.653127611966305,110.96623616837573,154.10635648831263,1.46897535249533,0.28515012010915974
methylnitrosourea,CN(N=O)C(N)=O,-5.247024072160486,-5.247024072160486,0,0,0,0,0,0,0,0,0,103.0381764,-0.3216999999999998,0.5,0,0,2,0,0,3,1,75.75999999999999,0.37594265358204354,0.9563563798571194,0.007213070857252634,0.29220279722580544,0.7228503106849117,100.21394839870409,247.90893318856826,342.9602637282825,1.830884049843522,0.13008278798846118
nitrosoazetidine,O=NN1CCC1,-5.247024072160486,-5.247024072160486,0,0,0,0,0,0,0,0,0,86.048012812,0.37350000000000005,1.0,0,1,0,0,0,2,0,32.67,0.38918810509439244,0.9613124222126705,0.0158414345216052,0.27546039079985385,0.8737802354524233,55.157898374716375,174.96483356091312,200.2389462040422,1.5809398816378142,0.4824271415626703
methylnitrosoacetamide,CN(N=O)C(C)=O,2.4534079827286295,2.4534079827286295,0,0,0,0,0,0,0,0,0,102.042927432,0.1460999999999999,0.6666666666666666,0,0,1,0,0,3,0,49.74,0.2625673543193625,0.9104490814309187,0.0045421614811397065,0.4136211674003111,0.6066400535633091,133.55757079140494,195.88304053179462,322.8982975674095,1.7874078491292025,0.17807203028546836
ethylnitrosocyanamide,CCN(N=O)C#N,1.3470736479666092,1.3470736479666092,0,0,0,0,0,0,0,0,0,99.04326178,0.47078000000000003,0.6666666666666666,0,0,0,0,0,3,0,56.46,0.20608080834815504,0.8930870517482685,0.004558356762545777,0.44988389390995703,0.6653783774662805,145.96891207231357,215.8880528731117,324.45907499308885,1.8609109367699204,0.45536046036773037
2-propenamide,NC(=O)C=C,-9.158199808964637,-9.158199808964637,1,0,0,0,0,0,0,0,0,71.03711378,-0.34230000000000005,0.0,0,0,1,0,0,1,1,43.09,0.38877378357005526,0.9585502777225813,0.015135552849460521,0.2849234372212339,0.7150765627793003,47.24482613165913,118.57103862291449,165.81586475448503,1.5273634213018419,2.0727140387237057e-12
urethane,CCOC(N)=O,-5.0106352940962555,-5.0106352940962555,0,0,0,0,0,0,0,0,0,89.047678464,0.10160000000000025,0.6666666666666666,0,0,1,0,0,2,1,52.32,0.5282754024752305,0.9809375387840451,0.014852521725915465,0.19432330020947097,0.8278414696388438,55.73743536051404,237.44841896473275,286.8283695286763,1.8041809603265397,0.14267939827649231
"N,N-dimethylmethanamide",CN(C)C=O,-5.234400680793094,-5.234400680793094,0,0,0,0,0,0,0,0,0,73.052763844,-0.2956000000000001,0.6666666666666666,0,0,1,0,0,1,0,20.310000000000002,0.32643179734182065,0.9441195712394973,0.01245536997151332,0.3296031480470833,0.7084802171938559,56.88150723858233,122.26649788231994,172.57574017605225,1.5511079060947512,0.23030610616389194
N-methylacetamide,CNC(C)=O,-6.754492698855506,-6.754492698855506,1,1,0,0,0,0,0,0,0,73.052763844,-0.24770000000000003,0.6666666666666666,0,0,1,0,0,1,1,29.1,0.3675558751733362,0.9554320116324344,0.01445132284971842,0.2952112314055815,0.7425152254159674,51.38043299824521,129.23205397035835,174.04633541077996,1.5575663312529295,0.19366453015279014
2-(methylamino)ethanol,CNCCO,-4.499809670330265,-4.499809670330265,0,0,0,0,0,0,0,0,0,75.068413908,-0.8019000000000001,1.0,0,0,0,0,0,2,2,32.26,0.7324129708659329,0.9950683457699024,0.037234953700053405,0.09919166924066691,0.9493871785535044,25.49720314415599,244.03982652316785,257.04984440066835,1.8722689928278624,0.28776494566637195
N-nitroso-N-methylurethane,CCOC(=O)N(C)N=O,0.17691093747816294,0.17691093747816294,1,0,0,0,0,0,0,0,0,132.053492116,0.7561,0.75,0,0,1,0,0,4,0,58.97,0.3469583563002559,0.9487125735600593,0.003586710821391323,0.3161399259331995,0.6997210055640164,195.0870980149404,431.7915239355874,617.0909841237908,2.169737764079747,0.11258658998160834
dinitrosopiperazine,O=NN1CCN(CC1)N=O,-5.247024072160486,-5.247024072160486,0,0,0,0,0,0,0,0,0,144.064725496,-0.033199999999999896,1.0,0,1,0,0,0,4,0,65.34,0.6090403807026019,0.9881683722981766,0.007408504708667835,0.15337297020522353,0.8874923449877145,119.79372085022263,693.1860945896115,781.061491408365,2.351535655092277,0.2622533522530821
N-nitrosodiethylamine,CCN(CC)N=O,-1.0296194171811581,-1.0296194171811581,1,0,0,0,0,0,0,0,0,102.07931294,1.0095999999999998,1.0,0,0,0,0,0,2,0,32.67,0.2798737696021769,0.9318054596499892,0.005752390321271129,0.3629581041476719,0.7311611643322785,127.10562453117939,256.04799937897917,350.1936534236074,1.8947342051706524,0.25274134385095487
diethanolamine,OCCNCCO,-12.429216196844383,-12.429216196844383,0,0,0,0,0,0,0,0,0,105.078978592,-1.4393999999999998,1.0,0,0,0,0,0,3,3,52.489999999999995,0.5557943070275516,0.9834416859280216,0.010451683760249127,0.18122486137131,0.9430913404552719,90.23343626623394,469.57338920431346,497.9087062528107,2.2428057078917503,0.3492295633643417
acetone cyanohydrin,CC(C)(O)C#N,-4.382026634673881,-4.382026634673881,0,0,0,0,0,0,0,0,0,85.052763844,0.2808800000000001,0.75,0,0,0,0,0,2,1,44.019999999999996,0.10813027677869688,0.8216747738592604,0.009265550103667938,0.5699566351954625,0.9761227952928738,105.34968613536046,180.42465648006487,184.83807298643265,1.6627869326924123,0.67759075280466
propylcarbamate,CCCOC(N)=O,-4.605170185988091,-4.605170185988091,0,0,0,0,0,0,0,0,0,103.063328528,0.49170000000000014,0.75,0,0,1,0,0,2,1,52.32,0.5607172604396184,0.984082165801818,0.012545461054464321,0.17771407077326082,0.920991508225629,73.41232850887475,380.4545743708041,413.0923803019457,2.0502687622758495,0.26750378317638734
"N,N-dimethylacetamide",CN(C)C(C)=O,-6.0867747269123065,-6.0867747269123065,0,0,0,0,0,0,0,0,0,87.068413908,0.09450000000000003,0.75,0,0,1,0,0,1,0,20.310000000000002,0.24642844605929867,0.9048129343624365,0.005960738631156318,0.42580929277134993,0.6156020333312971,103.27613261108162,149.30861845731008,242.54081431364767,1.6856940717983782,0.21432763492784232
"2-butanone, oxime",CC\C(C)=N\O,-2.0918640616783932,-2.0918640616783932,0,0,0,0,0,0,0,0,0,87.068413908,1.2465,0.75,0,0,0,0,0,2,1,32.59,0.3400062647271593,0.9479656408143685,0.007991649244998315,0.31837264932057824,0.7155532378469601,89.53761806986199,201.2388082196139,281.2352702436574,1.8118554160068066,0.1895233179652738
methyldiethanolamine,CN(CCO)CCO,-12.676076274775909,-12.676076274775909,0,0,0,0,0,0,0,0,0,119.094628656,-1.0972000000000002,1.0,0,0,0,0,0,3,2,43.7,0.3071031853742038,0.9414649139407494,0.0037768142065615243,0.3371109844228417,0.7620266542339862,201.76440051250182,456.08081068404977,598.5103121393004,2.2959833929625915,0.3228547308647183
methylbutylnitrosamine,CCCCN(C)N=O,-0.5306282510621704,-0.5306282510621704,0,0,0,0,0,0,0,0,0,116.094963004,1.3997,1.0,0,0,0,0,0,2,0,32.67,0.5405937965436033,0.9822644105413196,0.00787778011601318,0.18750100742106396,0.9005405993696736,114.31400548222243,549.0338661601447,609.6714201940887,2.3408129729765528,0.21624674670259933
methylpentylnitrosamine,CCCCCN(C)N=O,-0.6931471805599453,-0.6931471805599453,0,0,0,0,0,0,0,0,0,130.110613068,1.7898,1.0,0,0,0,0,0,2,0,32.67,0.6158800874884751,0.9886609369045853,0.006554755853480303,0.15016508195631773,0.8948713671769593,136.5224559358408,813.5715387496056,909.1491454421775,2.67216095960202,0.19722854136505422
ethylbutylnitrosamine,CCCCN(CC)N=O,0.010050335853501286,0.010050335853501286,0,0,0,0,0,0,0,0,0,130.110613068,1.7898,1.0,0,0,0,0,0,2,0,32.67,0.4228194928240018,0.9671763042606066,0.004867040308717945,0.2541062700462041,0.8830143138147235,181.42736813439777,630.4565524938711,713.9822567204219,2.420765626482407,0.3542727808166605
nitrosohexamethyleneimine,O=NN1CCCCCC1,-3.7612001156935624,-3.7612001156935624,0,0,0,0,0,0,0,0,0,128.094963004,1.5438,1.0,0,1,0,0,0,2,0,32.67,0.24460195502503185,0.9213061948926051,0.004176778932038746,0.3888378778520801,0.7781248984204111,186.29784125074517,372.8108732614884,479.1144378213475,2.012466657930647,0.4358723510936495
"2,6-dimethylnitrosomorpholine",CC1CN(CC(C)O1)N=O,-3.5553480614894135,-3.5553480614894135,0,0,0,0,0,0,0,0,0,144.089877624,0.7769999999999999,1.0,0,1,0,0,0,3,0,41.9,0.2008134688080274,0.8964361795021822,0.002518777168802559,0.4431728512437685,0.7096916139062305,281.7603806706021,451.2076467043404,635.7798765872935,2.1787292393191087,0.42895414502491325
"2,6-dimethyldinitrosopiperazine",CC1CN(CC(C)N1N=O)N=O,-5.247024072160486,-5.247024072160486,0,0,0,0,0,0,0,0,0,172.096025624,0.7438,1.0,0,1,0,0,0,4,0,65.34,0.20475543120808504,0.9045904414354509,0.002183214610581545,0.4262817533786968,0.8197297793246263,375.46917071348935,722.0183787194453,880.8004746568006,2.396780829251359,0.38340167056327995
N-butylacetamide,CCCCNC(C)=O,-7.901007051992421,-7.901007051992421,0,0,0,0,0,0,0,0,0,115.099714036,0.9225999999999999,0.8333333333333334,0,0,1,0,0,1,1,29.1,0.6093436371143587,0.9878691967574003,0.009239412585972209,0.1552882806199128,0.9622041589190462,104.14126980106055,645.2847730535146,670.6318685822733,2.4828874551499154,0.2854636968842195
N-(1-methylethyl)-N-nitroso-2-propanamine,CC(C)N(N=O)C(C)C,-0.1823215567939546,-0.1823215567939546,0,0,0,0,0,0,0,0,0,130.110613068,1.7866,1.0,0,0,0,0,0,2,0,32.67,0.058956659206179124,0.7583652098359982,0.002866266354214467,0.6518298923111785,0.8323605194782441,290.39887317323723,370.8276649806954,445.5132797662539,2.061661155544461,0.5384988995118098
N-nitrosodipropylamine,CCCN(CCC)N=O,-0.7792572821275427,-0.7792572821275427,0,0,0,0,0,0,0,0,0,130.110613068,1.7898,1.0,0,0,0,0,0,2,0,32.67,0.4994211598420111,0.9779004639033295,0.005393129404765012,0.20907099917887437,0.8730254519806172,161.8773417914411,675.9571630591496,774.2697094633584,2.488233182280797,0.19437161688593135
triethanolamine,OCCN(CCO)CCO,-16.454567887579532,-16.454567887579532,0,0,0,0,0,0,0,0,0,149.10519334,-1.734699999999999,1.0,0,0,0,0,0,4,3,63.93000000000001,0.30962321499993806,0.9398993786979173,0.0021412012243322742,0.341451545498434,0.7144622832830356,333.6735824564261,698.1874668191883,977.2208878695981,2.594860229062295,0.23048845282067432
4-aminophenol,Nc1ccc(O)cc1,-10.203592144986466,-10.203592144986466,0,0,0,0,0,0,0,0,0,109.052763844,0.9743999999999999,0.0,0,0,0,1,0,2,2,46.25,0.4990212198516501,0.9773140836692918,0.008687854004821017,0.2117951412607301,0.7894417090527489,90.86728536352892,338.69721763852715,429.0338523472872,1.9834074050331034,0.004212408559104033
2-cyano-N-[(ethylamino)carbonyl]-2-(methoxyimino)acetamide,CCNC(=O)NC(=O)\C(=N\OC)C#N,-10.308952660644293,-10.308952660644293,0,0,0,0,0,0,0,0,0,198.07529018,-0.6419199999999998,0.42857142857142855,0,0,3,0,0,5,2,103.58000000000001,0.5348596626139188,0.9815169443866312,0.002164775606648838,0.19137525410023817,0.8173826464119246,377.5830824688877,1612.6947062191114,1972.998464425907,3.1621325542753906,0.049233401519542176
4-aminobenzoic acid,Nc1ccc(cc1)C(O)=O,-11.097410021008562,-11.097410021008562,0,0,0,0,0,0,0,0,0,137.047678464,0.9670000000000001,0.0,0,0,0,1,0,3,2,63.32,0.5507952169979445,0.9833002711064844,0.006374577380873444,0.18199059547656357,0.8623195389214531,135.27477782429838,640.967648551779,743.3064190491032,2.3537667786624867,0.0720781003709954
benzamide,NC(=O)c1ccccc1,-10.451111782042908,-10.451111782042908,0,0,0,0,0,0,0,0,0,121.052763844,0.7855000000000001,0.0,0,0,1,1,0,1,1,43.09,0.4419941469192821,0.9694722616581576,0.005833956797060328,0.24520100708483433,0.771876037224775,132.30746542616077,416.49487219710255,539.587773309533,2.119509188268519,0.032677677632418294
2-methoxy-benzenamine,COc1ccccc1N,-2.4849066497880004,-2.4849066497880004,0,0,0,0,0,0,0,0,0,123.068413908,1.2773999999999999,0.14285714285714285,0,0,0,1,0,2,1,35.25,0.28778010210044885,0.9241284982919711,0.003161340898228183,0.382081821923821,0.6271649593970506,198.38574186939277,325.638589970078,519.2231885581479,2.058034536250521,0.04701921797432461
3-methoxy-benzenamine,COc1cccc(N)c1,-4.499809670330265,-4.499809670330265,0,0,0,0,0,0,0,0,0,123.068413908,1.2773999999999999,0.14285714285714285,0,0,0,1,0,2,1,35.25,0.4508125699393163,0.9706316244558597,0.00544044483276798,0.24057067486744754,0.7660177757802561,140.80057777013116,448.33288791943767,585.2773944609463,2.183579494099109,0.0398649998806967
4-methoxy-benzenamine,COc1ccc(N)cc1,-4.899063518439151,-4.899063518439151,0,0,0,0,0,0,0,0,0,123.068413908,1.2773999999999999,0.14285714285714285,0,0,0,1,0,2,1,35.25,0.576483897614043,0.9854692396237597,0.008064443516856402,0.16985398951855354,0.8364081321113863,103.7155422271996,510.7240824372624,610.6158737935945,2.2301643020569957,0.039534891529157484
defenuron,CNC(=O)Nc1ccccc1,-13.652991628466498,-13.652991628466498,0,0,0,0,0,0,0,0,0,150.07931294,1.4379,0.125,0,0,2,1,0,1,2,41.13,0.6583041646380045,0.9913901184454722,0.006334584135352808,0.13094133437792935,0.8758508672811319,138.2649355611331,924.8375564607046,1055.9303998084058,2.656111824429085,0.030835752167299516
N-methyl-N-nitrosobenzenemethanamine,CN(Cc1ccccc1)N=O,0.23572233352106978,0.23572233352106978,0,0,0,0,0,0,0,0,0,150.07931294,1.7997999999999998,0.25,0,0,0,1,0,2,0,32.67,0.5077531712988749,0.9785305082611522,0.004958265467698074,0.20610202425539415,0.9264005501924095,186.83964306221395,839.8187681849432,906.5395827005029,2.536972000763927,0.3513343699080934
N-nitrosodi-N-butylamine,CCCCN(CCCC)N=O,0.3285040669720359,0.3285040669720359,0,0,0,0,0,0,0,0,0,158.141913196,2.570000000000001,1.0,0,0,0,0,0,2,0,32.67,0.41578280333457246,0.9659575775202558,0.0023107238811023363,0.2587005188073635,0.809138918638582,350.16685691264,1095.218646068289,1353.5607061282517,2.9738378171099566,0.19198151970935834
methyl anthranilate,COC(=O)c1ccccc1N,-1.6486586255873819,-1.6486586255873819,0,0,0,0,0,0,0,0,0,151.063328528,1.0554,0.125,0,0,0,1,0,3,1,52.32,0.378010750091845,0.9570451691063733,0.003010381773374965,0.2899388630214199,0.7289883391406504,242.1581028652639,608.853988656767,835.2040162597103,2.3616525004609277,0.04096973160616372
"methylcarbamic acid, 3-methylphenyl ester",CNC(=O)Oc1cccc(C)c1,-9.392661928770137,-9.392661928770137,0,0,0,0,0,0,0,0,0,165.078978592,1.71322,0.2222222222222222,0,0,1,1,0,2,1,38.33,0.4750049809032589,0.9747063251162577,0.0036620818378742333,0.22348955183265368,0.9021153156292934,246.33947453040903,994.3490019808839,1102.2415701780328,2.6629938135578985,0.1403670319939988
fenuron,CN(C)C(=O)Nc1ccccc1,-7.492290655140472,-7.492290655140472,1,0,0,0,0,0,0,0,0,164.094963004,1.7801,0.2222222222222222,0,0,2,1,0,1,1,32.34,0.5982584857976669,0.9873491273793499,0.0044912002477672675,0.1585613466871303,0.8728034521823034,194.33634753119824,1069.7275127488354,1225.6224583829903,2.7533420199617797,0.08670694582566986
proximpham,CC(C)=NOC(=O)Nc1ccccc1,-8.268731832117737,-8.268731832117737,0,0,0,0,0,0,0,0,0,192.089877624,2.6309000000000013,0.2,0,0,1,1,0,3,1,50.69,0.7480264615351941,0.9957099075993483,0.00457132146255844,0.09252988656913627,0.9104550322734692,199.16670479872863,1959.7163183577395,2152.4581103848614,3.348838230109879,0.022974466563470606
dioxacarb,CNC(=O)Oc1ccccc1C2OCCO2,-13.415032991367148,-13.415032991367148,0,0,0,0,0,0,0,0,0,223.084457896,1.4502,0.36363636363636365,0,1,1,1,0,4,1,56.790000000000006,0.20320967035945153,0.8866629451634375,0.0008349959108447655,0.4624162861254986,0.6412958165334688,768.022703110809,1065.1219718805855,1660.8902544197363,2.7975270155567937,0.17356292634326534
"phenol, 3,5-dimethyl-, methylcarbamate",CNC(=O)Oc1cc(C)cc(C)c1,-6.063785208687608,-6.063785208687608,0,0,0,0,0,0,0,0,0,179.094628656,2.02164,0.3,0,0,1,1,0,2,1,38.33,0.4418786784080988,0.9702489703551481,0.002428194473440928,0.24210934621524804,0.8338393947833616,343.39893443614943,1182.6869310733632,1418.3629826948093,2.8661240563133776,0.10202190636522333
"phenylcarbamic acid, 1-methylethyl ester",CC(C)OC(=O)Nc1ccccc1,-4.007333185232471,-4.007333185232471,0,0,0,0,0,0,0,0,0,179.094628656,2.6435000000000013,0.3,0,0,1,1,0,2,1,38.33,0.6863852934498963,0.9929516119622823,0.0047754688325548494,0.11852044676554864,0.9269470481185919,194.10597799309272,1518.1006166707286,1637.7425439263125,3.057117168052482,0.1186609291241162
xylylcarb,CNC(=O)Oc1ccc(C)c(C)c1,-4.51085950651685,-4.51085950651685,0,0,0,0,0,0,0,0,0,179.094628656,2.02164,0.3,0,0,1,1,0,2,1,38.33,0.6222833922275788,0.9890210280560592,0.004191787496605104,0.1477748492231874,0.9313527519531399,222.18510664184083,1400.324287939862,1503.5380364778455,2.953185714340323,0.0949178799827163
phenacetin,CCOc1ccc(NC(C)=O)cc1,-10.757902880692196,-10.757902880692196,0,0,0,0,0,0,0,0,0,179.094628656,2.0437,0.3,0,0,1,1,0,2,1,38.33,0.7355018142859259,0.9952197404836762,0.005119531399525449,0.09766098582138136,0.9076485144329931,177.2913268032943,1647.7225582094609,1815.3751501910308,3.1868885518998638,0.03852219221129845
propoxur,CNC(=O)Oc1ccccc1OC(C)C,-8.00592560314103,-8.00592560314103,1,1,1,1,1,1,1,1,1,209.10519334,2.192,0.36363636363636365,0,0,1,1,0,3,1,47.56,0.19942120915663267,0.8810639128110777,0.0008743358048543578,0.47299723206593286,0.6280003338382109,718.2598840760271,953.6365466922302,1518.5287257154735,2.76109747070161,0.14542483960206531
aminocarb,CNC(=O)Oc1ccc(N(C)C)c(C)c1,-7.549609165154532,-7.549609165154532,0,0,0,0,0,0,0,0,0,208.121177752,1.77922,0.36363636363636365,0,0,1,1,0,3,1,41.57,0.6172626093655601,0.9885416210086576,0.0031181246638996804,0.15094854598032859,0.952062412738439,305.33173473178033,1925.787798527286,2022.753732066891,3.195753703812739,0.1845391876497706
monodesmethylisoproturon,CNC(=O)Nc1ccc(cc1)C(C)C,-12.542544882151386,-12.542544882151386,0,0,0,0,0,0,0,0,0,192.126263132,2.561300000000001,0.36363636363636365,0,0,2,1,0,1,2,41.13,0.7371124432634455,0.9952438057651145,0.004745645602002831,0.09741543556424312,0.9581862787681904,201.9085197520442,1985.988894595855,2072.654282994921,3.328673465063721,0.13964103312049533
4-(phenylazo)phenol,O=C1C=CC(C=C1)=NNc2ccccc2,-9.615805480084347,-9.615805480084347,0,0,0,0,0,0,0,0,0,198.07931294,2.1495999999999995,0.0,1,0,0,1,0,3,1,41.46,0.7695597191638773,0.9964833148807838,0.004658714440373423,0.08379142655549318,0.9320378009685498,200.0633034923346,2225.3656383091475,2387.634531557201,3.4843083640489922,0.04107822989635278
N-nitrosodiphenylamine,O=NN(c1ccccc1)c2ccccc2,4.562856528174375,4.562856528174375,0,0,0,0,0,0,0,0,0,198.07931294,3.5061000000000018,0.0,0,0,0,2,0,2,0,32.67,0.3689744163045656,0.9571088169526569,0.001785608667284503,0.28972868776061067,0.7950637341213184,445.26202671855646,1221.8730991450357,1536.8240893233733,2.842819452075113,0.1950056661042534
carbaryl,CNC(=O)Oc1cccc2ccccc12,-7.581549181868423,-7.581549181868423,1,1,1,1,1,0,0,0,0,201.078978592,2.5580000000000007,0.08333333333333333,0,0,1,2,0,2,1,38.33,0.3830061682176693,0.9598970900988748,0.0017958774114425996,0.2803525930319045,0.7947649729749556,442.5496795666769,1254.5736792270677,1578.5467677708054,2.852949696252829,0.09068857494580183
carbofuran,CNC(=O)Oc1cccc2CC(C)(C)Oc12,-8.024576898638314,-8.024576898638314,1,1,1,1,1,0,0,0,0,221.10519334,2.1183,0.4166666666666667,0,1,1,1,0,3,1,47.56,0.2113691681262991,0.9049989391310745,0.0010973571090218525,0.42541382226207664,0.7433816008680045,677.4290654850089,1183.7610270794776,1592.400223111881,2.7936557106138635,0.2623685776590409
"phenol, 3-methyl-5-(1-methylethyl)-, methylcarbamate",CNC(=O)Oc1cc(C)cc(c1)C(C)C,-5.218526331635804,-5.218526331635804,1,0,0,0,0,0,0,0,0,207.125928784,2.8366200000000017,0.4166666666666667,0,0,1,1,0,2,1,38.33,0.2919579271316066,0.9370453277225517,0.0011792882600415726,0.34920775162263495,0.761681444758594,645.8823262869953,1408.7791039700178,1849.564688314698,3.06888854944416,0.19263442687887675
fenobucarb,CCC(C)c1ccccc1OC(=O)NC,-5.0106352940962555,-5.0106352940962555,0,0,0,0,0,0,0,0,0,207.125928784,2.9183000000000003,0.4166666666666667,0,0,1,1,0,2,1,38.33,0.18036439313871266,0.8788505039499996,0.000899714151573695,0.47709725602525915,0.6758379075259016,751.1695868557695,1064.078393590303,1574.4579902090236,2.8595299506280347,0.261192766609292
"N,N-dimethyl-N'-[4-(1-methylethyl)phenyl]-urea",CC(C)c1ccc(NC(=O)N(C)C)cc1,-11.457357416337269,-11.457357416337269,0,0,0,0,0,0,0,0,0,206.141913196,2.903500000000001,0.4166666666666667,0,0,2,1,0,1,1,32.34,0.7106864522043991,0.9941039205815688,0.003699949901333807,0.10843152255849664,0.9500603573140443,256.776546345007,2249.8366859950315,2368.0986883355913,3.4373317104744423,0.14133782113885265
disperse blue 1,Nc1ccc(N)c2C(=O)c3c(N)ccc(N)c3C(=O)c12,-3.8501476017100584,-3.8501476017100584,0,0,0,0,0,0,0,0,0,268.09602562400033,0.7908000000000002,0.0,1,0,0,2,0,6,4,138.22,0.2817021275090534,0.9218185323781339,0.0006516437033859344,0.3876217142578873,0.6267196467128964,961.7520179454925,1554.9925681181046,2481.161355438495,3.052025306162005,0.01511610059138346
N-(2-methylcyclohexyl)-N'-phenylurea,CC1CCCCC1NC(=O)Nc2ccccc2,-11.918390573078392,-11.918390573078392,0,0,0,0,0,0,0,0,0,232.15756326,3.386800000000001,0.5,1,0,2,1,0,1,2,41.13,0.695883480776497,0.9933786306710567,0.002783193310975777,0.11488644883578032,0.9514593360574423,341.8588756682029,2831.185245646755,2975.624010773098,3.6376900022585312,0.1509940841245726
butralin,CCC(C)Nc1c(cc(cc1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O,-0.6931471805599453,-0.6931471805599453,0,0,0,0,0,0,0,0,0,295.15320615200056,4.010900000000003,0.5714285714285714,0,0,0,1,0,5,1,98.31,0.26365166715703064,0.9279003409017791,0.0006589421998131164,0.3728283215561315,0.7645324142618455,1160.2419976724448,2379.225408375933,3112.000700026657,3.3557017827024063,0.2129987599177933
2-aminoanthraquinone,Nc1ccc2C(=O)c3ccccc3C(=O)c2c1,-11.608235644774554,-11.608235644774554,0,0,0,0,0,0,0,0,0,223.063328528,2.0442,0.0,1,0,0,2,0,3,1,60.160000000000004,0.45517648885091105,0.9711553064888233,0.0016206463998307363,0.23844783638900932,0.7618582687968858,470.0953081908896,1501.9888756028047,1971.480703326514,2.972023542606082,0.001080239023687246
metalaxyl,COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,-10.0162396720077,-10.0162396720077,1,1,1,0,0,0,0,0,0,279.14705815200057,1.8443399999999999,0.4666666666666667,0,0,1,1,0,4,0,55.84,0.19379305696040192,0.8939958710156277,0.0009851417660550754,0.4480751974914581,0.9457772299108101,960.0417549020407,2026.4135052181155,2142.5907086060984,3.0299805655684713,0.549193723406604
tebutam,CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C,-4.204692619390966,-4.204692619390966,0,0,0,0,0,0,0,0,0,233.177964356,3.4697000000000022,0.5333333333333333,0,0,1,1,0,1,0,20.310000000000002,0.2972422216290945,0.9398196505012737,0.0012621312926393848,0.34167093018233763,0.8419251250133217,667.0661997870897,1643.7447380969472,1952.3645146840563,3.022338128608261,0.3076070828413277
isopropalin,CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(C)C)[N+]([O-])=O,1.6607312068216509,1.6607312068216509,0,0,0,0,0,0,0,0,0,309.1688562160006,4.252800000000004,0.6,0,0,0,1,0,5,0,89.51999999999998,0.14119288693877893,0.8642242312269528,0.0006082546942713812,0.5031068257936703,0.8633253451055302,1419.3484295911505,2435.585068576084,2821.167109693004,3.2848091935659163,0.38144249127778335
"(3-methylphenyl)-carbamic acid, 3-[(methoxycarbonyl)amino]phenyl ester",COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,-16.300417207752275,-16.300417207752275,0,0,0,0,0,0,0,0,0,300.11100699200045,3.784220000000002,0.125,0,0,2,2,0,4,2,76.66,0.6248631347529179,0.9892902592340251,0.001024781525034216,0.14596158050896568,0.8915405248640637,869.9810672663098,5313.887220375511,5960.342880864264,4.496575274156046,0.08515054658269527
fenam,CN(C)C(=O)C(c1ccccc1)c2ccccc2,-12.7150448383305,-12.7150448383305,0,0,0,0,0,0,0,0,0,239.131014164,2.9067000000000016,0.1875,0,0,1,2,0,1,0,20.310000000000002,0.14060324302926824,0.853027056390287,0.000679574790908127,0.5218666889792087,0.706034105501942,1038.9351031671686,1405.5766189522462,1990.8055545744173,3.0441052624689853,0.42228504852591614
difenoxuron,COc1ccc(Oc2ccc(NC(=O)N(C)C)cc2)cc1,-17.840862248699423,-17.840862248699423,0,0,0,0,0,0,0,0,0,286.13174243600054,3.581000000000002,0.1875,0,0,2,2,0,3,1,50.800000000000004,0.6741065565569814,0.9923050488001994,0.0013854572050880684,0.12381716409946521,0.9186966367458052,663.0999740532635,4920.05870445869,5355.476996069623,4.370512795686662,0.10902537421544486
butacarb,CNC(=O)Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C,-5.393627546352362,-5.393627546352362,0,0,0,0,0,0,0,0,0,263.1885290400002,3.999800000000003,0.5625,0,0,1,1,0,2,1,38.33,0.21033085530552498,0.8970462562321802,0.0005245061692567821,0.4419366630862729,0.6751394070014837,1287.190592930769,1966.4200013193265,2912.613277978907,3.421388766902611,0.2171177069082583
furalaxyl,COC(=O)C(C)N(C(=O)c1occc1)c2c(C)cccc2C,-9.305650551780507,-9.305650551780507,0,0,0,0,0,0,0,0,0,301.1314080880005,3.1047400000000023,0.29411764705882354,0,0,1,1,1,4,0,59.75,0.13029216444298652,0.8545529541848165,0.0005987299587391518,0.5193642734093316,0.7954388862944992,1328.5436525835307,2034.7477435587555,2558.018948554925,3.1344697349798705,0.5538532425199209
fenoxycarb,CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,-13.171833351331781,-13.171833351331781,1,1,1,1,1,1,1,0,0,301.1314080880005,3.6038000000000023,0.23529411764705882,0,0,1,2,0,4,1,56.790000000000006,0.7112795932857132,0.9941332756482733,0.0012567731029044461,0.10816205549468091,0.9494545741008212,755.4701575858036,6631.573276191883,6984.613542435455,4.883245858773739,0.11761977328093343
bifenazate,COc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2,-6.907755278982137,-6.907755278982137,0,0,0,0,0,0,0,0,0,300.1473925000006,3.8237000000000023,0.23529411764705882,0,0,1,2,0,4,2,59.59,0.3220724931633734,0.945358473920696,0.0004935408946180011,0.3260327526282176,0.7579318212967362,1535.7021668556415,3570.0632249715327,4710.269610878134,4.042345680984504,0.1801875542980316
napropamide,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,-9.392661928770137,-9.392661928770137,0,0,0,0,0,0,0,0,0,271.15722891200045,3.475500000000002,0.35294117647058826,0,0,1,2,0,2,0,29.540000000000003,0.3523563782357294,0.9513305899485122,0.001196230733156015,0.3081722061254317,0.9629363271634332,804.9754119114785,2515.2822064927386,2612.0960810587794,3.3061732309828566,0.37822977325589385
naptalam,OC(=O)c1ccccc1C(=O)Nc2cccc3ccccc23,-23.85876005287556,-23.85876005287556,0,0,0,0,0,0,0,0,0,291.08954327600037,3.790300000000002,0.0,0,0,1,3,0,3,2,66.39999999999999,0.4448139925558416,0.9705312099746446,0.0010072002465031104,0.24097545614678717,0.8937394990207462,887.3503577106065,3291.0408256394167,3682.326706210645,3.6731730767404818,0.20086339677892837
kresoxim-methyl,CO\N=C(C(=O)OC)/c1ccccc1COc2ccccc2C,-7.901007051992421,-7.901007051992421,0,0,0,0,0,0,0,0,0,313.1314080880005,3.097520000000002,0.2222222222222222,0,0,0,2,0,5,0,57.120000000000005,0.08149270051881981,0.7942588491914301,0.0005989754681393739,0.6075795260549067,0.9284049465000318,1549.9882647681388,2368.4418422909425,2551.087056590625,3.212950305478232,0.7267211276279837
phenisopham,CCN(C(=O)Oc1cccc(NC(=O)OC(C)C)c1)c2ccccc2,-9.472704636443673,-9.472704636443673,0,0,0,0,0,0,0,0,0,342.1579571840006,4.668800000000004,0.2631578947368421,0,0,2,2,0,4,1,67.87,0.6130278243272572,0.9880826535587602,0.0009025316385365948,0.1539242337524502,0.9699147990686087,1074.6601644251186,6771.700414125562,6981.74769642478,4.653333396284945,0.212168863142056
benalaxyl,COC(=O)C(C)N(C(=O)Cc1ccccc1)c2c(C)cccc2C,-4.418840607796598,-4.418840607796598,0,0,0,0,0,0,0,0,0,325.16779359600065,3.440640000000002,0.3,0,0,1,2,0,3,0,46.61,0.3078643768691128,0.9413918170853797,0.0007409811721618598,0.33731505558555636,0.9176608074108026,1238.4401141171627,3369.158702619572,3671.4640915369564,3.566658106457691,0.49107858807892873
tebufenozide,CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C,-6.633318433280377,-6.633318433280377,0,0,0,0,0,0,0,0,0,352.2150781360008,4.451540000000004,0.36363636363636365,0,0,2,2,0,2,1,49.410000000000004,0.11098586260759075,0.819939193199731,0.0003153785722142568,0.5724506262158985,0.7042456000767557,2233.0166413408606,2747.1227605389613,3900.802163676354,3.549347332208364,0.3834458850376978
glycine,NCC(O)=O,-25.510757579728455,-25.510757579728455,0,0,0,0,0,0,0,0,0,75.0320284,-0.9702999999999999,0.5,0,0,0,0,0,3,2,63.32,0.3603104284741447,0.9534732467405042,0.014146206829052833,0.30147764054755644,0.7323920532814956,51.77303443473923,125.77436563920189,171.73092618313868,1.5252684633127513,0.29732314777235797
alanine,CC(N)C(O)=O,-24.278613898435825,-24.278613898435825,0,0,0,0,0,0,0,0,0,89.047678464,-0.5817999999999999,0.6666666666666666,0,0,0,0,0,3,2,63.32,0.2353979496287624,0.9048012047064887,0.006394739667582314,0.4258342165229172,0.6436740052233549,100.6567958483776,152.14879505387972,236.3755469681956,1.6568974318809147,0.3358805642441042
cyclonite,[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O,-13.102160670086809,-13.102160670086809,0,0,0,0,0,0,0,0,0,222.034881912,-1.6463999999999996,1.0,0,1,0,0,0,6,0,139.14000000000001,0.19873458370781838,0.8771392830865213,0.0008856658592229553,0.48023606493730087,0.6153460420933299,694.783518733812,890.2544385548101,1446.7541475139362,2.612424881493591,0.2914572748847245
2-pyrrolidinone,O=C1CCCN1,-9.137769679141348,-9.137769679141348,0,0,0,0,0,0,0,0,0,85.052763844,-0.10360000000000008,0.75,0,1,1,0,0,1,1,29.1,0.29882171366344873,0.9366517218671317,0.010160454172002778,0.3502621188814707,0.7131237216923086,70.1862052246963,142.89711956614147,200.3819466656268,1.558563248907158,0.3527127509585345
4-nitrosomorpholine,O=NN1CCOCC1,-5.966146739123692,-5.966146739123692,0,0,0,0,0,0,0,0,0,116.058577496,0.0,1.0,0,1,0,0,0,3,0,41.900000000000006,0.3797527013705167,0.95951111516824,0.007246636143933284,0.2816707650229266,0.8146026233897601,112.4111390733653,325.0973127436252,399.0869945775721,1.897969533464477,0.41055489685609614
N-nitrosopyrrolidine,O=NN1CCCC1,-5.128829683128371,-5.128829683128371,0,0,0,0,0,0,0,0,0,100.063662876,0.7636000000000001,1.0,0,1,0,0,0,2,0,32.67,0.28682981542463337,0.9366498627032661,0.00910339698520831,0.3502670905151563,0.8486464838860485,93.2230556642729,225.8659764188588,266.14848550905776,1.7095763159429616,0.5160817666451052
1-oxa-4-azacyclohexane,C1COCCN1,-2.1041341542702074,-2.1041341542702074,0,0,0,0,0,0,0,0,0,87.068413908,-0.3938000000000001,1.0,0,1,0,0,0,2,1,21.259999999999998,0.15712448370599838,0.8428092122637737,0.006101632718874695,0.5382124410707332,0.6182993039409026,101.3334188451339,116.41199191392168,188.2777340552342,1.5264988419675984,0.4946865992084141
2-ethyl-3-methoxypyrazine,CCc1nccnc1OC,0.40047756659712525,0.40047756659712525,0,0,0,0,0,0,0,0,0,138.07931294,1.0475999999999999,0.42857142857142855,0,0,0,0,1,3,0,35.010000000000005,0.20221917597150227,0.8509981076729012,0.001659516869714901,0.5251687545324277,0.544664915081136,328.20691673637975,340.39114263836814,624.955148043016,2.16356661761495,0.18960862517248386
2-isobutyl-3-methoxypyrazine,COc1nccnc1CC(C)C,1.6906973771829876,1.6906973771829876,0,0,0,0,0,0,0,0,0,166.110613068,1.6837,0.5555555555555556,0,0,0,0,1,3,0,35.010000000000005,0.24986474103610187,0.9199548295184096,0.00184624084995758,0.39202437634126003,0.7161797514652537,387.9124175384316,708.6677144308999,989.5109614325388,2.5049829379797344,0.2447657756326688
1-nitrosopiperidine,O=NN1CCCCC1,-2.3978952727983707,-2.3978952727983707,0,0,0,0,0,0,0,0,0,114.07931294,1.1537,1.0,0,1,0,0,0,2,0,32.67,0.3764791323777044,0.9585849515256695,0.006687699232801393,0.28480676029288693,0.7925993640101764,118.51600025950428,329.82260088950227,416.12776374277735,1.9459196291885965,0.3463120388723191
N-methyl-2-pyrrolidone,CN1CCCC1=O,-7.844425007092376,-7.844425007092376,0,0,0,0,0,0,0,0,0,99.068413908,0.23859999999999992,0.8,0,1,1,0,0,1,0,20.310000000000002,0.21840808978946702,0.8795648726464279,0.0042804913724634516,0.475778976843737,0.5805081509874778,135.61717580413938,165.4694297139182,285.04238817740145,1.7193824124842085,0.27978754021802654
2-azacycloheptanone,O=C1CCCCCN1,-9.850807294707215,-9.850807294707215,1,1,1,1,0,0,0,0,0,113.084063972,0.6766000000000001,0.8333333333333334,0,1,1,0,0,1,1,29.1,0.2353441029200989,0.9124690629367684,0.0044573789074271244,0.40914570654388577,0.7004698717076271,157.14837940756317,269.0427967398703,384.0890345276228,1.892152556876304,0.38028847399038745
N-acetylpyrrolidine,CC(=O)N1CCCC1,-8.732304571033183,-8.732304571033183,0,0,0,0,0,0,0,0,0,113.084063972,0.6287,0.8333333333333334,0,1,1,0,0,1,0,20.310000000000002,0.3846998881717004,0.9596646904142503,0.006307201558503199,0.28114708245351056,0.76771746375845,121.72077531332957,332.3782131927818,432.94340546271496,1.9797516835169613,0.24480883463536315
3-formylpyridine,O=Cc1cccnc1,-4.174387269895637,-4.174387269895637,0,0,0,0,0,0,0,0,0,107.03711378,0.8940999999999999,0.0,0,0,0,0,1,2,0,29.96,0.4659662258174449,0.9727889989016785,0.008122217925469768,0.23169282167531724,0.7683071783508535,94.59327309374262,313.67692022617166,408.27019330922957,1.9523369459957325,1.1075311606368837e-10
4-formylpyridine,O=Cc1ccncc1,-4.02535169073515,-4.02535169073515,0,0,0,0,0,0,0,0,0,107.03711378,0.8940999999999999,0.0,0,0,0,0,1,2,0,29.96,0.4736133897765192,0.9738985131459469,0.008316378594760828,0.22698388949904286,0.773016110518381,92.95104854958954,316.5539993917141,409.5050479341685,1.9552872374056958,8.350853504224477e-11
dinotefuran,CN=C(NCC1CCOC1)N[N+]([O-])=O,-18.82614585206053,-18.82614585206053,0,0,0,0,0,0,0,0,0,202.106590308,-0.6203999999999994,0.8571428571428571,0,1,0,0,0,4,2,88.78999999999999,0.37257116218468156,0.9575380294035969,0.002076230468766806,0.28830699305753343,0.9063226610796012,436.52314842384476,1372.2553771818993,1514.091433559969,2.8663951799804854,0.3027273008638832
4-acetylpyridine,CC(=O)c1ccncc1,-5.075173815233827,-5.075173815233827,0,0,0,0,0,0,0,0,0,121.052763844,1.2842,0.14285714285714285,0,0,0,0,1,2,0,29.96,0.4433861294385308,0.9694175277749512,0.005714947029420866,0.24541731161982352,0.7606128015893874,133.09183754,412.48661209685446,542.3082693782126,2.119018983891918,0.05008011398054186
3-acetylpyridine,CC(=O)c1cccnc1,-6.13122648948314,-6.13122648948314,0,0,0,0,0,0,0,0,0,121.052763844,1.2842,0.14285714285714285,0,0,0,0,1,2,0,29.96,0.4393008374964753,0.9687372314006774,0.005646394326706422,0.24808904953292574,0.7579524999070336,134.23655098299736,410.1145519643643,541.0821285168487,2.1166281461296097,0.04919202974121189
caffeine,Cn1cnc2N(C)C(=O)N(C)C(=O)c12,-13.710150042306449,-13.710150042306449,0,0,0,0,0,0,0,0,0,194.08037556,-1.0293,0.375,0,0,0,0,2,6,0,61.82,0.2744051010200959,0.9152675323470274,0.0012791599720899502,0.40284655171837225,0.6053828655629234,473.26595482332135,711.2065343049301,1174.8045324071159,2.464657449606717,0.06650025555704935
atraton,CCNc1nc(NC(C)C)nc(OC)n1,-7.696212639346407,-7.696212639346407,0,0,0,0,0,0,0,0,0,211.14331016399998,1.1322999999999996,0.6666666666666666,0,0,0,0,1,6,2,71.96000000000001,0.2448021558712477,0.9039170607556337,0.0007724952457196549,0.4277077825746171,0.615094132421545,796.2432595277976,1145.0915247966298,1861.652492584435,3.000057302744137,0.12575232957590224
8-hydroxyquinoline,Oc1cccc2cccnc12,-2.833213344056216,-2.833213344056216,0,0,0,0,0,0,0,0,0,145.052763844,1.9403999999999995,0.0,0,0,0,1,1,2,1,33.120000000000005,0.29952242858328837,0.928425520633557,0.00247281235984096,0.3715185764350264,0.6284814236146222,254.15653602404478,429.94528864235076,684.1018246324309,2.1708779063129566,1.602822788073663e-10
carbendazim,COC(=O)Nc1[nH]c2ccccc2n1,-13.222607807779031,-13.222607807779031,0,0,0,0,0,0,0,0,0,191.069476528,1.7411999999999996,0.1111111111111111,0,0,1,1,1,3,2,67.00999999999999,0.7251267769991736,0.994783075231347,0.0049366008190057115,0.10201290718955298,0.8998210009314673,182.2754226890684,1607.7892279309574,1786.787845878928,3.058460887849941,0.01579999389022183
metamitron,CC1=NN=C(c2ccccc2)C(=O)N1N,-14.603967918328545,-14.603967918328545,0,0,0,0,0,0,0,0,0,202.08546094,0.3275199999999999,0.1,0,0,0,1,1,5,1,73.8,0.5382291851144434,0.9819856139477485,0.002608206420750401,0.18895569321844544,0.8349293404152276,320.11628135437684,1414.4822582212332,1694.1340898593671,2.911675558134181,0.05942369268003676
pymetrozin,CC1=NNC(=O)N(C1)\N=C\c2cccnc2,-12.706847933442663,-12.706847933442663,0,0,0,0,0,0,0,0,0,217.096359972,0.8166,0.2,0,1,2,0,1,4,1,69.95,0.6431375185954811,0.990490588445604,0.0026730851370622808,0.1375805008010989,0.9010609720901521,337.08652208527025,2207.6930051865033,2450.103903696343,3.3906720043692444,0.09492801295091562
amicarbazone,CC(C)C1=NN(C(=O)NC(C)(C)C)C(=O)N1N,-16.523560759066484,-16.523560759066484,0,0,0,0,0,0,0,0,0,241.153874848,0.23820000000000074,0.7,0,0,1,0,1,6,2,94.94,0.5469887611164269,0.9828618789907497,0.0020090862318929738,0.18434350226349985,0.9070888283094841,451.4932280705638,2221.637639577842,2449.195238925217,3.257950283805624,0.21626133097108952
prometone,COc1nc(NC(C)C)nc(NC(C)C)n1,-9.305650551780507,-9.305650551780507,0,0,0,0,0,0,0,0,0,225.15896022799998,1.5208,0.7,0,0,0,0,1,6,2,71.96000000000001,0.3864334597188032,0.9605016424300122,0.0012823342383106633,0.27827431589934576,0.7916418502227017,617.3443916350577,1756.237024028326,2218.474204634669,3.192359786525784,0.15541632766320784
secbumeton,CCNc1nc(NC(C)CC)nc(OC)n1,-7.936949254710093,-7.936949254710093,0,0,0,0,0,0,0,0,0,225.15896022799998,1.5223999999999998,0.7,0,0,0,0,1,6,2,71.96000000000001,0.2411201537635662,0.9159114401868589,0.0008429287617018519,0.4013804102529595,0.710516928048752,842.9145620968445,1492.1133417825865,2100.039116422298,3.1373166555972682,0.21642086445862393
terbumeton,CCNc1nc(NC(C)(C)C)nc(OC)n1,-7.649692623711514,-7.649692623711514,0,0,0,0,0,0,0,0,0,225.15896022799998,1.5223999999999998,0.7,0,0,0,0,1,6,2,71.96000000000001,0.296476768408672,0.9357650999143561,0.0009505470904070305,0.3526239892325465,0.7105155460137568,747.4806384494947,1506.1272919024507,2119.7668374075092,3.1154200391968696,0.15194476284654046
bendiocarb,CNC(=O)Oc1cccc2OC(C)(C)Oc12,-5.559941438430311,-5.559941438430311,0,0,0,0,0,0,0,0,0,223.084457896,1.9121,0.36363636363636365,0,1,1,1,0,4,1,56.790000000000006,0.2676015804465071,0.9290688395736721,0.0012144329385953456,0.36990686845911647,0.7592707984121853,625.2060317882878,1283.2978336017925,1690.1714596234592,2.8391085728811127,0.22379544926736158
"2,3,5-trimethylphenol, methylcarbamate",CNC(=O)Oc1cc(C)cc(C)c1C,-3.8066624897703196,-3.8066624897703196,0,0,0,0,0,0,0,0,0,193.11027872,2.3300600000000005,0.36363636363636365,0,0,1,1,0,2,1,38.33,0.36175689979217035,0.9554090630026335,0.0017472243942191301,0.2952854929257952,0.7845121665659195,449.00481538694044,1192.9124489913872,1520.5786472543527,2.860518309520383,0.1154512878081914
pirimor,CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C,-8.534175506205333,-8.534175506205333,1,0,0,0,0,0,0,0,0,238.142975816,1.2198399999999998,0.5454545454545454,0,0,1,0,1,5,0,58.56000000000001,0.314612185397004,0.944022865915047,0.001089843975470498,0.329880021567753,0.7790548672093218,714.8315582264837,1688.1683286685109,2166.94407508903,3.0966107675664922,0.1751831449711868
ethirimol,CCCCC1=C(C)NC(=NC1=O)NCC,-8.1886891244442,-8.1886891244442,0,0,0,0,0,0,0,0,0,209.152812228,1.85272,0.6363636363636364,0,0,0,0,1,3,2,57.78,0.5987163626076241,0.9873690686996911,0.0025424844732001694,0.15843712372769442,0.904850394699711,355.8922008128512,2032.5362566511126,2246.2677460903824,3.327501704744934,0.1324941733061497
fenfuram,Cc1occc1C(=O)Nc2ccccc2,-10.126631103850338,-10.126631103850338,0,0,0,0,0,0,0,0,0,201.078978592,2.840320000000001,0.08333333333333333,0,0,1,1,1,2,1,42.24,0.602983257741342,0.98771063460684,0.0029008881055957382,0.1562936412159929,0.8750913039178915,301.66323969196293,1689.018668400714,1930.105648220671,3.121265339521811,0.08736228495875674
hexazinone,CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C,-9.94611747451154,-9.94611747451154,1,1,1,1,1,1,1,1,1,252.15862588,0.5131999999999994,0.75,1,0,0,0,1,6,0,60.13,0.4825677864747173,0.975730257245722,0.0017222776128883038,0.21897594638497858,0.896916649979985,520.773563604437,2133.0675253484,2378.222687020026,3.157795152573046,0.2431239776593221
benomyl,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,-13.16158409055761,-13.16158409055761,0,0,0,0,0,0,0,0,0,290.1378904360005,2.572400000000001,0.35714285714285715,0,0,2,1,1,5,2,85.25,0.2285615025943069,0.9044902529158813,0.00044021781652069385,0.42649429349073953,0.6622126158683526,1504.283995368968,2335.6838644402883,3527.090557430003,3.561978858992639,0.15652252172947648
furmecyclox,CON(C1CCCCC1)C(=O)c2cc(C)oc2C,-4.941642422609305,-4.941642422609305,0,0,0,0,0,0,0,0,0,251.152143532,3.2327400000000024,0.6428571428571429,1,0,1,0,1,3,0,42.68,0.1413292915928719,0.8646560928406763,0.0008635988822312497,0.5023642514286777,0.8506121414244755,984.9620685320704,1667.7554024858664,1960.6531828865786,3.029531460958767,0.603639572807545
fenpyroximate,Cn1nc(C)c(\C=N\OCc2ccc(cc2)C(=O)OC(C)(C)C)c1Oc3ccccc3,-2.0281482472922856,-2.0281482472922856,0,0,0,0,0,0,0,0,0,421.20015634400073,5.026820000000005,0.2916666666666667,0,0,0,2,1,7,0,74.94,0.6472483339101157,0.9907226664135884,0.0005604981024269547,0.1358992209482816,0.9198066173118332,1641.0521522357953,11107.132317960479,12075.508165424444,5.426514287890896,0.12336784557941308
imazamethabenz-methyl,COC(=O)c1ccc(C)cc1C2=NC(C)(C(C)C)C(=O)N2,-14.77102200299171,-14.77102200299171,0,0,0,0,0,0,0,0,0,288.1473925000006,2.07272,0.4375,0,1,1,1,0,4,1,67.75999999999999,0.19873269942382235,0.8988150357625753,0.0005933082815936703,0.438328109396512,0.7476928708178731,1260.2097324674355,2149.6450090743338,2875.037455851248,3.301233168142095,0.2809643432840944
tetramethrin,CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,-1.7578579175523736,-1.7578579175523736,0,0,0,0,0,0,0,0,0,331.1783582800007,2.964900000000002,0.631578947368421,2,1,2,0,0,4,0,63.68,0.5207740882954424,0.9798434680841177,0.0008599772540340299,0.19976680918733355,0.9411697965883354,1094.4124302979444,5156.151457779665,5478.449772262453,4.206604028561499,0.18982009539278416
isoxaben,CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1,-8.961879012677683,-8.961879012677683,0,0,0,0,0,0,0,0,0,332.1736072480007,4.0218000000000025,0.4444444444444444,0,0,1,1,1,5,1,73.59,0.5031569083858021,0.9782401680621289,0.0008234389590563695,0.20747571807268858,0.897415390420297,1089.8383912375264,4713.986554440073,5252.847906065346,4.078183136540203,0.19398114979051262
fenazaquin,CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1,-4.59511985013459,-4.59511985013459,0,0,0,0,0,0,0,0,0,306.1732133240006,4.5488000000000035,0.3,0,0,0,2,1,3,0,35.010000000000005,0.7725989736211184,0.9965622981035999,0.001686340472855656,0.08284676214838792,0.9594320859162573,568.9432836131549,6588.820458514873,6867.417251553092,4.7839703649415215,0.11808443453722114
bitertanol,CC(C)(C)C(O)C(Oc1ccc(cc1)c2ccccc2)n3cncn3,-9.392661928770137,-9.392661928770137,0,0,0,0,0,0,0,0,0,337.1790269760007,3.929700000000002,0.3,0,0,0,2,1,5,1,60.17,0.5642914653848274,0.984413554143438,0.0008800975511224476,0.1758691400407823,0.9203418376712873,1045.727074797008,5472.400544507815,5946.052130319818,4.297634849642385,0.1840670227559792
fenpropimorph,CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C,-1.824549292051046,-1.824549292051046,0,0,0,0,0,0,0,0,0,303.2562146760009,4.271900000000004,0.7,0,1,0,1,0,2,0,12.47,0.6269901771752249,0.9889785507928716,0.00126001011923611,0.1480588601591662,0.9846229973353502,781.4405474237658,5196.746302224796,5277.904656186747,4.3063231533237625,0.2655316937394172
azoxystrobin,CO\C=C(C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2,-18.75715298057358,-18.75715298057358,0,0,0,0,0,0,0,0,0,403.1168206440006,4.093180000000004,0.09090909090909091,0,0,0,2,1,8,0,103.56,0.4030131508732833,0.9618786347203827,0.0005508089292972939,0.27347667554739014,0.97078898721932,1762.478666527474,6256.4563367210085,6444.712928441527,4.2340814280328045,0.3718296226203667
famoxadone,CC1(OC(=O)N(Nc2ccccc2)C1=O)c3ccc(Oc4ccccc4)cc3,-5.3471075307174685,-5.3471075307174685,0,0,0,0,0,0,0,0,0,374.1266570560005,4.700000000000004,0.09090909090909091,0,1,2,3,0,5,1,67.87,0.7607098781103958,0.996108599767191,0.0012951838283970058,0.08813431493944958,0.9771230344634736,754.4280688501318,8364.154693046768,8559.981085329162,4.85895517675436,0.1403356028249272
4-(triphenylmethyl)morpholine,C1CN(CCO1)C(c2ccccc2)(c3ccccc3)c4ccccc4,-1.1631508098056809,-1.1631508098056809,0,0,0,0,0,0,0,0,0,329.17796435600064,4.310700000000003,0.21739130434782608,0,1,0,3,0,2,0,12.47,0.0034585737260869,0.42716936075419165,0.0004201419830163002,0.9041716304070015,0.9677062215840561,2303.2837961982773,2465.131601896759,2547.3966653449224,3.3321621756860997,0.910393396155583
pinoxaden,CCc1cc(C)cc(CC)c1C2=C(OC(=O)C(C)(C)C)N3CCOCCN3C2=O,-13.9108207377686,-13.9108207377686,0,0,0,0,0,0,0,0,0,400.2362075040009,3.731720000000002,0.5652173913043478,0,1,0,1,1,6,0,62.46,0.13099558928476038,0.8561291374370404,0.0003597009554557135,0.5167619374831209,0.846433966592979,2353.1601841885913,3854.375804906244,4553.663908858328,3.665251583138105,0.6094425382464607
methyl nitrate,CO[N+]([O-])=O,3.846431939311273,3.846431939311273,0,0,0,0,0,0,0,0,0,77.011292956,-0.1755,1.0,0,0,0,0,0,3,0,52.37,0.37018779207067126,0.9553343717820729,0.016543230795334003,0.29552705137051694,0.7266116493826862,43.92199192358642,107.99089574970141,148.62257691773615,1.3966177195183245,0.23139935116115706
ethyl nitrate,CCO[N+]([O-])=O,4.135166556742356,4.135166556742356,0,0,0,0,0,0,0,0,0,91.02694302,0.2146,1.0,0,0,0,0,0,3,0,52.37,0.5441891448969937,0.9825787566842954,0.016309810802364207,0.18584667581838626,0.837234859387105,51.333204874807166,231.25486843384644,276.21266104846114,1.7516016909449559,0.2230300657431521
1-propyl nitrate,CCCO[N+]([O-])=O,4.609374334192165,4.609374334192165,0,0,0,0,0,0,0,0,0,105.042593084,0.6047,1.0,0,0,0,0,0,3,0,52.37,0.6745903746174157,0.9923395366492467,0.015465714140582306,0.1235404549237148,0.8967409228950346,57.982509875956566,420.876622560945,469.3402651929709,2.1239678805214006,0.1994598735115557
2-propyl nitrate,CC(C)O[N+]([O-])=O,4.933413111642831,4.933413111642831,0,0,0,0,0,0,0,0,0,105.042593084,0.6031,1.0,0,0,0,0,0,3,0,52.37,0.3570233831246258,0.9547446630094867,0.008895112027700974,0.29742667744320067,0.8721833641142139,98.05198196471035,287.5307226076883,329.66774469460717,1.8447060707104603,0.3479832266398445
1-butyl nitrate,CCCCO[N+]([O-])=O,4.712654151788695,4.712654151788695,0,0,0,0,0,0,0,0,0,119.058243148,0.9948,1.0,0,0,0,0,0,3,0,52.37,0.6603439155142767,0.9915186296716526,0.010678425801746879,0.12996463755209897,0.9197327491725853,86.12999390061096,609.5240795379539,662.7186865818327,2.387823058586739,0.24376401604399564
2-butyl nitrate,CCC(C)O[N+]([O-])=O,5.107234689532161,5.107234689532161,0,0,0,0,0,0,0,0,0,119.058243148,0.9932,1.0,0,0,0,0,0,3,0,52.37,0.37531303378793746,0.9586730937966096,0.006500978210345413,0.28450992817551546,0.8641176119310265,132.92116724155483,403.7100650526318,467.1934230694233,2.0526815981703384,0.4374758151172305
2-methyl-1-nitropropane,CC(C)CO[N+]([O-])=O,4.961845129926823,4.961845129926823,0,0,0,0,0,0,0,0,0,119.058243148,0.8507,1.0,0,0,0,0,0,3,0,52.37,0.5455525278644981,0.9828085278198796,0.008318460678370821,0.18462772718235218,0.879376563322851,105.7138570852844,503.5120659176176,572.5784458196438,2.2272319877282154,0.2560754972647264
1-pentyl nitrate,CCCCCO[N+]([O-])=O,4.988331725668714,4.988331725668714,1,0,0,0,0,0,0,0,0,133.073893212,1.3849,1.0,0,0,0,0,0,3,0,52.37,0.7216271835299969,0.9946255859843279,0.009581903949583557,0.10353716098740699,0.9381075395078418,97.90408507994002,887.0685605652235,945.5936800493099,2.692536955052277,0.20352300144654353
2-pentyl nitrate,CCCC(C)O[N+]([O-])=O,5.5412014283130695,5.5412014283130695,0,0,0,0,0,0,0,0,0,133.073893212,1.3833,1.0,0,0,0,0,0,3,0,52.37,0.37877819650250577,0.9594356446763477,0.004306312289938459,0.28192772783903514,0.8356800109957475,194.05931449706588,575.2236266924623,688.3300056525935,2.339593563778544,0.23642943316743104
3-pentyl nitrate,CCC(CC)O[N+]([O-])=O,5.445637143057676,5.445637143057676,0,0,0,0,0,0,0,0,0,133.073893212,1.3833,1.0,0,0,0,0,0,3,0,52.37,0.18477323591959743,0.8907760046858155,0.002936450200713707,0.45444263606749746,0.745468700734018,253.86730568522196,416.44448717593315,558.6344359808606,2.1482545979486845,0.37200134365299076
3-methyl-1-butanol nitrate,CC(C)CCO[N+]([O-])=O,5.298317366548036,5.298317366548036,0,0,0,0,0,0,0,0,0,133.073893212,1.2408,1.0,0,0,0,0,0,3,0,52.37,0.6768319999908382,0.99245393529134,0.008333365612917436,0.12261805056651577,0.9190554782530782,110.28623019113225,826.6251466626971,899.4289966411269,2.626007128634266,0.2112248663303173
pentaerythritol tetranitrate,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O,-8.935903526274423,-8.935903526274423,0,0,0,0,0,0,0,0,0,316.0138716960002,-1.1939999999999997,1.0,0,0,0,0,0,12,0,209.48,0.035198828401265876,0.6784570937392144,0.00037465893073826537,0.7346400288270024,0.8046441727763917,2147.6711396972187,2352.3235867730605,2923.4333216587706,3.426501796126459,0.722808793751465
1-hexyl nitrate,CCCCCCO[N+]([O-])=O,5.253214232604963,5.253214232604963,0,0,0,0,0,0,0,0,0,147.089543276,1.775,1.0,0,0,0,0,0,3,0,52.37,0.8047028333321726,0.997541874631111,0.009273948707214695,0.07007287890081972,0.9573260091267284,103.22744273773846,1410.2790885522047,1473.1440231511724,3.1853830251727056,0.1618456457814441
2-nitrooxyethanol,OCCO[N+]([O-])=O,-5.959652867522877,-5.959652867522877,0,0,0,0,0,0,0,0,0,107.02185764000001,-0.813,1.0,0,0,0,0,0,4,1,72.6,0.5642988143194798,0.9845133772051403,0.012375778307820084,0.1753094695221253,0.8986995313113653,72.61761716784224,372.2640807229841,414.2252975026964,2.0030180788844936,0.2392590943754668
1-nitrooxy-2-propanol,CC(O)CO[N+]([O-])=O,-4.309222142177549,-4.309222142177549,0,0,0,0,0,0,0,0,0,121.037507704,-0.4245000000000001,1.0,0,0,0,0,0,4,1,72.6,0.5656154236917609,0.9846388277275707,0.00899906978963828,0.17460349060449867,0.8960177076515874,99.56781407377028,510.9549884334356,570.2509940039246,2.2080587751350453,0.2929828593408696
2-nitrooxy-1-propanol,CC(CO)O[N+]([O-])=O,-4.160768546598571,-4.160768546598571,0,0,0,0,0,0,0,0,0,121.037507704,-0.42450000000000004,1.0,0,0,0,0,0,4,1,72.6,0.19236667057489634,0.8970754187008142,0.004328122989922603,0.4418774639679636,0.7769318875674381,179.50781190285247,315.61995011561646,406.2388932237261,1.9292034061301677,0.3215019902039602
1-nitrooxy-2-butanol,CCC(O)CO[N+]([O-])=O,-4.265843818783345,-4.265843818783345,0,0,0,0,0,0,0,0,0,135.053157768,-0.03440000000000004,1.0,0,0,0,0,0,4,1,72.6,0.5338526007351748,0.9808258222190587,0.007090717813676327,0.19488639374853156,0.9732438807753903,137.2560446416626,685.4434677430551,704.2874671834129,2.3770836117532452,0.34904307488729247
2-nitrooxy-1-butanol,CCC(CO)O[N+]([O-])=O,-4.277437129191963,-4.277437129191963,0,0,0,0,0,0,0,0,0,135.053157768,-0.03440000000000004,1.0,0,0,0,0,0,4,1,72.6,0.22899838211177426,0.9104528567536098,0.002806622500623437,0.4136128571855464,0.70881161850621,252.5496814583226,432.79638279570594,610.594368794075,2.1898749259283306,0.26588871773164585
2-nitrooxy-3-butanol,CC(O)C(C)O[N+]([O-])=O,-4.605170185988091,-4.605170185988091,0,0,0,0,0,0,0,0,0,135.053157768,-0.03600000000000003,1.0,0,0,0,0,0,4,1,72.6,0.31251860275756477,0.9441264057417585,0.0044427429470027535,0.3295835705570719,0.8310233194631984,187.05185723694387,471.63896868422347,567.5399927271353,2.130163331282224,0.29057422606398936
1-nitrooxy-2-propanone,CC(=O)CO[N+]([O-])=O,-2.3025850929940455,-2.3025850929940455,0,0,0,0,0,0,0,0,0,119.02185764000001,-0.21630000000000005,0.6666666666666666,0,0,0,0,0,4,0,69.44,0.5955571530638943,0.9870790524079112,0.009353117925238618,0.1602340297736419,0.851286592979282,91.01634340374939,483.5489252255927,568.0213094080303,2.1903697978525005,0.1411632347359184
"1,2-ethanediol dinitrate",[O-][N+](=O)OCCO[N+]([O-])=O,-1.3182968852234904,-1.3182968852234904,1,1,0,0,0,0,0,0,0,152.00693584799998,-0.597,1.0,0,0,0,0,0,6,0,104.74000000000001,0.6920868928569656,0.9930683456649981,0.008149407438281814,0.11753833773787996,0.9778105648619644,119.9854802042051,998.16853319253,1020.8199512892761,2.6520237085380285,0.2309362546290482
"1,2-propanediol dinitrate",CC(CO[N+]([O-])=O)O[N+]([O-])=O,-0.11311261749953663,-0.11311261749953663,1,0,0,0,0,0,0,0,0,166.022585912,-0.20850000000000013,1.0,0,0,0,0,0,6,0,104.74000000000001,0.5169830487003172,0.9798024981059387,0.004058367044301582,0.1999676591485784,0.898345706791185,221.35644632058765,994.433870303507,1106.9612319465975,2.6443317904897525,0.24118564390685454
"1,3-propanediol dinitrate",[O-][N+](=O)OCCCO[N+]([O-])=O,-0.2623642644674911,-0.2623642644674911,0,0,0,0,0,0,0,0,0,166.02258591199998,-0.2069000000000003,1.0,0,0,0,0,0,6,0,104.74000000000001,0.6932741005380356,0.993306475781769,0.005888922980506484,0.11550863677665793,0.926033777617784,157.25010849745217,1260.6755309930973,1361.3710012135593,2.8925576159053263,0.2405246081980607
"1,2,3-propanetriol trinitrate",[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,-5.438079308923196,-5.438079308923196,0,0,0,0,0,0,0,0,0,227.00257874,-1.0200999999999996,1.0,0,0,0,0,0,9,0,157.11,0.21389055393048623,0.8877504452386065,0.000672237118338734,0.46032504491788856,0.6181022149681997,919.470523281554,1234.6205649959252,1997.4375355691684,3.023394345252316,0.19680370857499627
"1,2-butanediol dinitrate",CCC(CO[N+]([O-])=O)O[N+]([O-])=O,1.5606477482646683,1.5606477482646683,0,0,0,0,0,0,0,0,0,180.038235976,0.18159999999999987,1.0,0,0,0,0,0,6,0,104.74000000000001,0.48821717558535327,0.9765467267067639,0.0030178385226443004,0.21530557484260582,0.8757078664001307,290.17717807936754,1180.2315740298657,1347.7457715226133,2.7969922085338497,0.24656531908005974
"1,3-butanediol dinitrate",CC(CCO[N+]([O-])=O)O[N+]([O-])=O,0.5621189181535412,0.5621189181535412,0,0,0,0,0,0,0,0,0,180.038235976,0.18159999999999987,1.0,0,0,0,0,0,6,0,104.74000000000001,0.6188768819644449,0.9886883321810158,0.004208452492251334,0.14998460524040874,0.9477243340178426,225.19544553795177,1422.9673992488288,1501.4570673902722,2.9569087952081143,0.43683563161892175
"1,4-butanediol dinitrate",[O-][N+](=O)OCCCCO[N+]([O-])=O,-0.4700036292457356,-0.4700036292457356,0,0,0,0,0,0,0,0,0,180.038235976,0.1831999999999998,1.0,0,0,0,0,0,6,0,104.74000000000001,0.7801279571341091,0.9968148274888944,0.005629139311175402,0.07975086017270194,0.9550363872021854,169.65939807284096,2031.7134917354192,2127.3676259471113,3.4664874471238027,0.14856824334363627
"2,3-butanediol dinitrate",CC(O[N+]([O-])=O)C(C)O[N+]([O-])=O,2.120263536200091,2.120263536200091,0,0,0,0,0,0,0,0,0,180.038235976,0.17999999999999994,1.0,0,0,0,0,0,6,0,104.74000000000001,0.5364209379910289,0.9816121211159246,0.004146620352942773,0.19088646803347603,0.9329180253370686,224.98274400138789,1099.5565030407563,1178.62070747693,2.636047043663879,0.2679050944704884
"1,5-pentanediol dinitrate",[O-][N+](=O)OCCCCCO[N+]([O-])=O,-0.1823215567939546,-0.1823215567939546,0,0,0,0,0,0,0,0,0,194.05388603999998,0.5732999999999998,1.0,0,0,0,0,0,6,0,104.74000000000001,0.6139750118691293,0.9883937420148843,0.0027501324155082864,0.1519138267104552,0.9368714113467548,340.66410986745154,2100.9178184617463,2242.4825787368964,3.473246187812908,0.23262947224321487
diethylene glycol dinitrate,[O-][N+](=O)OCCOCCO[N+]([O-])=O,-3.2188758248682006,-3.2188758248682006,0,0,0,0,0,0,0,0,0,196.03315059599998,-0.5804,1.0,0,0,0,0,0,7,0,113.97000000000003,0.7731834254912866,0.9965917513310221,0.004361225763084369,0.08249170369780505,0.9519061520143631,218.2657362230088,2518.6593047678152,2645.911363675914,3.7045476602167327,0.12478451864999245
peroxyacetyl nitrate,CC(=O)OO[N+]([O-])=O,3.423131414019955,3.423131414019955,0,0,0,0,0,0,0,0,0,121.00112219600001,-0.32720000000000016,0.5,0,0,0,0,0,5,0,78.66999999999999,0.4497158520569355,0.9703729332721593,0.009496492319241573,0.24161202447888525,0.9516862399153793,100.214501093956,394.7351624440256,414.7744770157905,1.9384787864694013,0.2213855682619362
peroxypropionyl nitrate,CCC(=O)OO[N+]([O-])=O,3.540459448995663,3.540459448995663,0,0,0,0,0,0,0,0,0,135.01677226,0.06289999999999996,0.6666666666666666,0,0,0,0,0,5,0,78.66999999999999,0.550839634912542,0.9824429545284651,0.008627393414029618,0.18656323618918141,0.983336113028424,113.97835543576247,600.7562652371815,610.9368478159575,2.215212884402709,0.22736139523530732
nitro butaneperoxoate,CCCC(=O)OO[N+]([O-])=O,3.7722610630529876,3.7722610630529876,0,0,0,0,0,0,0,0,0,149.032422324,0.45299999999999996,0.75,0,0,0,0,0,5,0,78.66999999999999,0.6195377851143923,0.9885929435185601,0.00745381172779788,0.15061205803423935,0.9672059631597373,129.75991324716276,833.2969053727057,861.5506284208919,2.473591553275287,0.21654933011522554
peroxy-2-propenoyl nitrate,CC(=C)C(=O)OO[N+]([O-])=O,4.074541934925921,4.074541934925921,0,0,0,0,0,0,0,0,0,147.01677226,0.22899999999999998,0.25,0,0,0,0,0,5,0,78.66999999999999,0.48545499422897964,0.9759312350311553,0.00574552705082804,0.21807848241072258,0.9154759337599726,159.33715491393173,668.8845642403319,730.6413413765455,2.3019893835415957,0.1508214020986518
peroxy-isobutyryl nitrate,CC(C)C(=O)OO[N+]([O-])=O,4.615220521841593,4.615220521841593,0,0,0,0,0,0,0,0,0,149.032422324,0.30889999999999995,0.75,0,0,0,0,0,5,0,78.66999999999999,0.5115765178953576,0.9785040491838389,0.006136960700043658,0.20622760661664882,0.9613975701255197,156.65695400635047,730.3077284164723,759.6313441078529,2.349831921505041,0.23625171873583203
isocyanic acid,N=C=O,1.5606477482646683,1.5606477482646683,0,0,0,0,0,0,0,0,0,43.005813652,-0.09903,0.0,0,0,0,0,0,2,1,40.92,0.9414344625275993,0.9998016050803908,1.1086788051903973,0.019918596302807727,0.9800814036971952,0.8840084243595534,43.49705191345883,44.381060337818255,1.0156367276389666,3.801519780133595e-15
3-hydroxypropanenitrile,OCCC#N,-10.043249494911286,-10.043249494911286,0,0,0,0,0,0,0,0,0,71.03711378,-0.10762000000000005,0.6666666666666666,0,0,0,0,0,2,1,44.019999999999996,0.4505237668053251,0.9715567675274849,0.019514569414435287,0.23680677243597706,0.8571405424417535,43.923108126982854,158.9831082042573,185.48079379299796,1.6529004415730053,0.42985007400948455
"cyanoethanoic acid, ethyl ester",CCOC(=O)CC#N,-3.5263605246161616,-3.5263605246161616,0,0,0,0,0,0,0,0,0,113.047678464,0.46318,0.6,0,0,0,0,0,3,0,50.09,0.31058637075946216,0.9435233888893033,0.0056779608327196165,0.3313059230059805,0.8531149390981767,150.25023317914537,386.89534242283867,453.5090463095438,2.092589865070939,0.28160695187078105
3-hydroxybenzoic acid nitrile,Oc1cccc(c1)C#N,-8.242756345714477,-8.242756345714477,0,0,0,0,0,0,0,0,0,119.03711378,1.26388,0.0,0,0,0,1,0,2,1,44.019999999999996,0.42494816132969354,0.9660078246384661,0.005047787113241352,0.258512828960689,0.7414871710393871,146.89351084048658,421.3317158573933,568.2252266978367,2.1840493343767178,2.940309879748993e-13
4-hydroxybenzoic acid nitrile,Oc1ccc(cc1)C#N,-9.392661928770137,-9.392661928770137,0,0,0,0,0,0,0,0,0,119.03711378,1.26388,0.0,0,0,0,1,0,2,1,44.019999999999996,0.6181377507706436,0.9887320039387207,0.009452285064159653,0.14969644079710545,0.8503035592029541,89.95746038458581,510.97506617105296,600.932526555603,2.246027372424303,1.6946196242658483e-13
cyometrinil,N#CCO/N=C(C#N)/c1ccccc1,-9.305650551780507,-9.305650551780507,0,0,0,0,0,0,0,0,0,185.058911844,1.4544599999999999,0.1,0,0,0,1,0,4,0,69.16999999999999,0.4414729851157143,0.9700889670795473,0.0020196337309678104,0.24274965695245987,0.8185377544580987,405.2901978745694,1366.6150248652982,1669.5809294343987,3.048273564855182,0.0885026003780855
fenpropathrin,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,0.03360437484672496,0.03360437484672496,1,1,1,1,1,0,0,0,0,349.16779359600065,5.268980000000004,0.36363636363636365,1,0,0,2,0,4,0,59.32000000000001,0.34128848717153804,0.9509290864515465,0.0004447854656455702,0.3094089083081277,0.7892434792769567,1774.436307471139,4526.2506911055525,5734.923138360485,4.149912729063153,0.213694027140498
nitromethane,C[N+]([O-])=O,1.5338560953238833,1.5338560953238833,1,1,0,0,0,0,0,0,0,61.016378336,-0.10710000000000008,1.0,0,0,0,0,0,2,0,43.14,0.226160534054897,0.8742889398974855,0.013124120143333785,0.48540586067015207,0.552447482935802,42.09405864182141,47.90786149784169,86.71930450882132,1.2031564287089522,0.35836311582071284
nitroethane,CC[N+]([O-])=O,1.3302031805191943,1.3302031805191943,1,0,0,0,0,0,0,0,0,75.0320284,0.2829999999999999,1.0,0,0,0,0,0,2,0,43.14,0.24756925187519094,0.923176560796902,0.014381518645206324,0.38437616678873837,0.8128481262264501,56.520326279825134,119.5246877403677,147.0443049370695,1.4669718245612833,0.6017621465318723
1-nitropropane,CCC[N+]([O-])=O,2.0612989626179026,2.0612989626179026,0,0,0,0,0,0,0,0,0,89.047678464,0.6731,1.0,0,0,0,0,0,2,0,43.14,0.2683286998975836,0.9302933537037099,0.010449046134142149,0.3668164064688277,0.871711920516494,83.42502361705385,198.25336673575396,227.42991356397624,1.6903080653695288,0.5039309230453819
2-nitropropane,CC(C)[N+]([O-])=O,2.457487813643096,2.457487813643096,0,0,0,0,0,0,0,0,0,89.047678464,0.6715,1.0,0,0,0,0,0,2,0,43.14,0.1284478047967613,0.8475194514398477,0.009477733801097909,0.5307643351159717,0.9421034452040471,99.40176259169814,176.43752000882245,187.2804105610806,1.6121572392092303,0.5201283923365717
1-nitrobutane,CCCC[N+]([O-])=O,2.5902671654458267,2.5902671654458267,0,0,0,0,0,0,0,0,0,103.063328528,1.0632000000000001,1.0,0,0,0,0,0,2,0,43.14,0.33264327260818194,0.9490529715872,0.008023565610082491,0.3151165770338099,0.8722112284901105,108.70618760742498,300.8878756238063,344.97133927600873,1.9127573897816614,0.5226005628284157
1-nitropentane,CCCCC[N+]([O-])=O,3.0576076772720784,3.0576076772720784,0,0,0,0,0,0,0,0,0,117.078978592,1.4533,1.0,0,0,0,0,0,2,0,43.14,0.7336854727438432,0.9950462909014376,0.012924780855536585,0.09941267003401466,0.9764186602062965,75.54624493211647,742.0056541585174,759.9257207986452,2.5947717807796864,0.23828119112193474
nitroguanidine,NC(N)=N[N+]([O-])=O,-23.814308290304727,-23.814308290304727,0,0,0,0,0,0,0,0,0,104.033425368,-1.5484999999999998,0.0,0,0,0,0,0,2,2,107.54000000000002,0.42180086618787466,0.9669008683440555,0.0099282096828732,0.25515232861079573,0.8052902044769567,81.11132119481059,255.99669337135518,317.8937132826884,1.7739669902009352,0.07454079970782053
tetranitromethane,[O-][N+](=O)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O,5.496768305271875,5.496768305271875,0,0,0,0,0,0,0,0,0,195.97161296000002,-1.2954999999999997,1.0,0,0,0,0,0,8,0,172.56,7.491276809754793e-05,0.16027193338946014,0.001844757672970749,0.9870728987099202,0.9999995554123723,542.0763767861171,549.1753815692304,549.175625725919,2.045507752044035,0.9908714132567739
nitrobenzene,[O-][N+](=O)c1ccccc1,0.884252123901238,0.884252123901238,1,1,1,0,0,0,0,0,0,123.0320284,1.5948,0.0,0,0,0,1,0,2,0,43.14,0.44746112092054036,0.9699146572834505,0.0059031394347961235,0.24344518394646203,0.7565548160549634,128.16143416762992,398.28740367833717,526.4488378452166,2.067900585392788,4.1293967375324385e-12
nitrobenzene-d5,[O-][N+](=O)c1c(c(c(c(c1[2H])[2H])[2H])[2H])[2H],0.16251892949777474,0.16251892949777474,0,0,0,0,0,0,0,0,0,128.06341213,1.5948,0.0,0,0,0,1,0,2,0,43.14,0.4261855257214778,0.9662355545180713,0.005051899117307934,0.2576603446111862,0.7423396553909716,146.94269187753517,423.3534167440349,570.2961086203395,2.1096251161720487,8.188579162889563e-12
2-nitrotoluene,Cc1ccccc1[N+]([O-])=O,1.5422227686742969,1.5422227686742969,1,1,0,0,0,0,0,0,0,137.047678464,1.9032200000000001,0.14285714285714285,0,0,0,1,0,2,0,43.14,0.2753807842626029,0.9279443701709145,0.003133313907687916,0.3727187221861882,0.6981803418671891,222.8248948035912,417.3977639705934,597.8366031537345,2.124598219356696,0.08627159453472448
3-nitrotoluene,Cc1cccc(c1)[N+]([O-])=O,1.5937765317400243,1.5937765317400243,1,1,0,0,0,0,0,0,0,137.047678464,1.90322,0.14285714285714285,0,0,0,1,0,2,0,43.14,0.40874594378301626,0.9630662642074489,0.003859875379985464,0.2692644996012438,0.7353047090863662,190.49959822514668,520.2143314898541,707.4813000126612,2.273914371782308,0.04354027129352547
4-nitrotoluene,Cc1ccc(cc1)[N+]([O-])=O,0.15899877538359503,0.15899877538359503,1,1,0,0,0,0,0,0,0,137.047678464,1.90322,0.14285714285714285,0,0,0,1,0,2,0,43.14,0.5677278443268504,0.9846799624285164,0.00632241959069787,0.1743713611570883,0.8299218382521525,131.2664916250118,624.7638792714217,752.79845700554,2.3454494807738833,0.041913360065618285
"1,2-dinitrobenzene",[O-][N+](=O)c1ccccc1[N+]([O-])=O,-5.247024072160486,-5.247024072160486,0,0,0,0,0,0,0,0,0,168.017106608,1.503,0.0,0,0,0,1,0,4,0,86.28,0.17512761740451172,0.8498845627837882,0.0014229391002330742,0.5269689079460089,0.5932206354621461,416.8981197895102,469.31149791829046,791.1247011032839,2.233575452317764,0.09502484521016771
"1,3-dinitrobenzene",[O-][N+](=O)c1cccc(c1)[N+]([O-])=O,-5.058829037033291,-5.058829037033291,1,1,0,0,0,0,0,0,0,168.017106608,1.503,0.0,0,0,0,1,0,4,0,86.28,0.4572504868816874,0.9714699678767159,0.0029215193193668984,0.23716260563927996,0.7628373987539783,261.1098251848245,839.864021970029,1100.973842317991,2.5591415628913485,4.649123078349421e-09
"1,4-dinitrobenzene",[O-][N+](=O)c1ccc(cc1)[N+]([O-])=O,1.6094379124341003,1.6094379124341003,0,0,0,0,0,0,0,0,0,168.017106608,1.503,0.0,0,0,0,1,0,4,0,86.28,0.6473390624194056,0.9906994723977317,0.005158701704452173,0.1360682012479626,0.8639317989190167,167.47078013318892,1063.3148011060625,1230.7855810337358,2.7058082039565288,3.548304528544452e-10
"1,3,5-trinitrobenzene",[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O,-7.313220387090301,-7.313220387090301,0,0,0,0,0,0,0,0,0,213.002184816,1.4112,0.0,0,0,0,1,0,6,0,129.42000000000002,0.24999999992654026,0.8660255816216962,0.0005692516969547287,0.49999969197670796,0.5000003081216187,878.3466273292156,878.3477097074909,1756.6943368639768,2.871119579723311,1.2820560585631413e-10
2-nitrobenzenamine,Nc1ccccc1[N+]([O-])=O,-4.870484311519176,-4.870484311519176,0,0,0,0,0,0,0,0,0,138.042927432,1.177,0.0,0,0,0,1,0,3,1,69.16,0.2982091852926619,0.9328217581556469,0.0030515387354747704,0.3603381294165352,0.6689322289597964,219.2114493528529,406.9444542728497,608.3493015513048,2.1139453090760387,0.02080332431618702
3-nitrobenzenamine,Nc1cccc(c1)[N+]([O-])=O,-6.9056150897144954,-6.9056150897144954,0,0,0,0,0,0,0,0,0,138.042927432,1.177,0.0,0,0,0,1,0,3,1,69.16,0.4139364269053327,0.9639563431143208,0.0039262353601083756,0.26606046036505676,0.735108335535299,187.22981892634368,517.30422613219,703.7115498839963,2.2578052848589687,0.0032307911863732755
4-nitrobenzenamine,Nc1ccc(cc1)[N+]([O-])=O,-9.303165045419497,-9.303165045419497,0,0,0,0,0,0,0,0,0,138.042927432,1.177,0.0,0,0,0,1,0,3,1,69.16,0.5728035926192768,0.9851068585940794,0.006411693653088791,0.1719432381656927,0.8287396186304317,129.25440039250657,622.9860716265374,751.7271500258177,2.3332782241311847,0.0033666701788995492
"1-methyl-2,4-dinitrobenzene",Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,-1.8113867308086484,-1.8113867308086484,1,1,1,1,1,1,1,1,0,182.032756672,1.8114200000000005,0.14285714285714285,0,0,0,1,0,4,0,86.28,0.3896085634707232,0.9604303111647727,0.0022116481177553216,0.2785204075035397,0.7614039952689817,344.2699537762621,941.1465414898989,1236.0672485799334,2.630972952736362,0.06636475930139421
"2-methyl-1,4-dinitrobenzene",Cc1cc(ccc1[N+]([O-])=O)[N+]([O-])=O,-2.890371757896165,-2.890371757896165,0,0,0,0,0,0,0,0,0,182.032756672,1.8114200000000005,0.14285714285714285,0,0,0,1,0,4,0,86.28,0.5213885387958027,0.9802715711314479,0.0031845465435995355,0.19765537389983207,0.8357265778540515,262.43189302217536,1109.6146972777526,1327.7245533185999,2.7223989756376366,0.06436316070695523
"2-methyl-1,3-dinitrobenzene",Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O,-0.9389436685259384,-0.9389436685259384,1,1,1,1,1,1,0,0,0,182.032756672,1.8114200000000005,0.14285714285714285,0,0,0,1,0,4,0,86.28,0.3623010706643026,0.9556322003765244,0.0023965552153085556,0.2945625529552637,0.7901549931014704,329.7044808540905,884.4221343856751,1119.3020889663594,2.5309616527645984,0.11213482194404863
"1-methyl-2,4,6-trinitrobenzene",Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,-6.222150917131213,-6.222150917131213,0,0,0,0,0,0,0,0,0,227.01783488,1.7196200000000006,0.14285714285714285,0,0,0,1,0,6,0,129.42000000000002,0.2095423930255509,0.8596940812440269,0.0005918910723791814,0.5108092468563861,0.5487156988739978,927.0552040401037,995.8506963415643,1814.875532785226,2.8684863714361697,0.08969860608701606
"2,4,6-trinitro-1,3-dimethyl-5-{\it tert}-butylbenzene",Cc1c(c(C)c(c(c1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O,2.6069881090571427,2.6069881090571427,1,1,0,0,0,0,0,0,0,297.0960852000004,3.325540000000003,0.5,0,0,0,1,0,6,0,129.42000000000002,0.17958519983671753,0.8720560970003216,0.0005108821963210403,0.4894059293516638,0.6474098396895084,1267.238992377557,1676.3650452504662,2589.3413143897146,3.0506321466803987,0.24042917233235933
2-nitrophenol,Oc1ccccc1[N+]([O-])=O,-0.021006835556636363,-0.021006835556636363,1,0,0,0,0,0,0,0,0,139.02694302,1.3004000000000002,0.0,0,0,0,1,0,3,1,63.37,0.2675707563406268,0.9272501757791596,0.003346206456703887,0.3744424008008679,0.7253847008858253,216.77822640996,419.9513959600274,578.9361085878861,2.090320664922174,0.06723402496409692
3-nitrophenol,Oc1cccc(c1)[N+]([O-])=O,-5.501493970452433,-5.501493970452433,1,1,1,1,1,1,1,1,0,139.02694302,1.3003999999999998,0.0,0,0,0,1,0,3,1,63.37,0.4191813369796682,0.9649248493056863,0.003987484758861873,0.26252625619621067,0.7374737438468093,184.947100351376,519.5428163490092,704.4899166700781,2.2503922080628986,4.5688336660605955e-11
4-nitrophenol,Oc1ccc(cc1)[N+]([O-])=O,-6.40820427117686,-6.40820427117686,1,1,1,1,1,1,1,1,1,139.02694302,1.3003999999999998,0.0,0,0,0,1,0,3,1,63.37,0.5731673664532824,0.985133765964266,0.0064143882758507425,0.17178900767238448,0.8282109923361122,129.11768928211106,622.4885457887964,751.6062350645213,2.3244275370066645,1.1051585027029316e-11
3-methyl-2-nitrophenol,Cc1cccc(O)c1[N+]([O-])=O,-1.0193097735797902,-1.0193097735797902,0,0,0,0,0,0,0,0,0,153.042593084,1.6088200000000001,0.14285714285714285,0,0,0,1,0,3,1,63.37,0.18893322167331447,0.876426358931739,0.0019500100117107336,0.4815359149322658,0.6379324158537211,327.1431490210998,433.3949201159373,679.3743496102813,2.1682680649649186,0.10507631758210036
4-methyl-2-nitrophenol,Cc1ccc(O)c(c1)[N+]([O-])=O,0.4473869442059527,0.4473869442059527,0,0,0,0,0,0,0,0,0,153.042593084,1.6088199999999997,0.14285714285714285,0,0,0,1,0,3,1,63.37,0.32781120759695087,0.941296802584572,0.0024095358969517403,0.3375801081877623,0.6663656957819895,276.5535456952505,545.9024137633486,819.2234642612034,2.315203190088721,0.038666714340453046
5-methyl-2-nitrophenol,Cc1ccc(c(O)c1)[N+]([O-])=O,0.3309211653657664,0.3309211653657664,0,0,0,0,0,0,0,0,0,153.042593084,1.6088199999999997,0.14285714285714285,0,0,0,1,0,3,1,63.37,0.39488956666880676,0.9622440013412873,0.003646516258483802,0.27218832062142,0.8030155990114229,220.21445733120404,649.6812352604526,809.0518242239162,2.3413346638282384,0.08275696584191217
6-methyl-2-nitrophenol,Cc1cccc(c1O)[N+]([O-])=O,1.2378743560016174,1.2378743560016174,0,0,0,0,0,0,0,0,0,153.042593084,1.6088200000000001,0.14285714285714285,0,0,0,1,0,3,1,63.37,0.33222853144335857,0.9428943060631427,0.0025688264564453053,0.33309207074576896,0.6710155947591377,261.2148411487776,526.2185665390449,784.212126586912,2.2652818021644223,0.04023951461147635
3-methyl-4-nitrophenol,Cc1cc(O)ccc1[N+]([O-])=O,-6.429719478039138,-6.429719478039138,0,0,0,0,0,0,0,0,0,153.042593084,1.6088200000000001,0.14285714285714285,0,0,0,1,0,3,1,63.37,0.39966674656959944,0.9627481384958556,0.003487226038827162,0.2703997444946367,0.781182683906339,224.01263216337694,647.170690006999,828.4498662602107,2.3557138547165635,0.07512319115161353
4-methoxy-2-nitrophenol,COc1ccc(O)c(c1)[N+]([O-])=O,-0.09901542524956708,-0.09901542524956708,1,1,1,0,0,0,0,0,0,169.037507704,1.3089999999999997,0.14285714285714285,0,0,0,1,0,4,1,72.6,0.42243122920499,0.9656528461212291,0.0026409188159444343,0.2598356803404214,0.7432035327990004,281.41854581516895,804.9366321475683,1083.0635170907665,2.5324370786869443,0.032296323176883385
4-hydroxy-3-nitro-benzaldehyde,Oc1ccc(C=O)cc1[N+]([O-])=O,-2.2407096892759584,-2.2407096892759584,0,0,0,0,0,0,0,0,0,167.02185764,1.1129,0.0,0,0,0,1,0,4,1,80.44,0.3892760126259405,0.96078715362959,0.0027185153510030377,0.27728693698108203,0.7785006187161154,286.369771069667,804.0012500644348,1032.7560835987188,2.520337991704101,0.04797519932457757
"2,4-dinitrophenol",Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,-5.957211302455392,-5.957211302455392,1,1,1,1,1,1,0,0,0,184.012021228,1.2086000000000003,0.0,0,0,0,1,0,5,1,106.50999999999999,0.38233497745060135,0.9592809946433858,0.0022377519402406367,0.2824534887658434,0.7706296721159418,344.37671944687133,939.5774134399676,1219.2333716662386,2.607333247725054,0.05319252591347934
"2,5-dinitrophenol",Oc1cc(ccc1[N+]([O-])=O)[N+]([O-])=O,-2.70805020110221,-2.70805020110221,0,0,0,0,0,0,0,0,0,184.012021228,1.2086000000000003,0.0,0,0,0,1,0,5,1,106.50999999999999,0.5401636969781123,0.9819771592041378,0.0031836292922873383,0.1889996264582854,0.8110003740189844,254.7408317870784,1093.0969215583389,1347.837752702135,2.7057250209746875,5.823267015628799e-10
"4-methyl-2,6-dinitrophenol",Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O,-5.247024072160486,-5.247024072160486,0,0,0,0,0,0,0,0,0,198.027671292,1.5170200000000003,0.14285714285714285,0,0,0,1,0,5,1,106.50999999999999,0.25563447994485783,0.9153860363084015,0.0012149014786839993,0.4025772031941125,0.6529386589560376,537.4416530164333,871.6748723063265,1335.0026994879106,2.631521888284682,0.07404869589423103
"2-methyl-4,6-dinitrophenol",Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,-3.303527118883205,-3.303527118883205,1,1,0,0,0,0,0,0,0,198.027671292,1.5170200000000003,0.14285714285714285,0,0,0,1,0,5,1,106.50999999999999,0.31206056996676634,0.9347881850875961,0.001257664633081714,0.35520564328377213,0.6470190333755632,514.4607046714373,937.1074872825133,1448.3460902124154,2.7051919036183394,0.03105590028210524
1-methoxy-2-nitrobenzene,COc1ccccc1[N+]([O-])=O,-3.1354942159291497,-3.1354942159291497,0,0,0,0,0,0,0,0,0,153.042593084,1.6033999999999997,0.14285714285714285,0,0,0,1,0,3,0,52.37,0.19526791906732271,0.8656999992724574,0.0016075486022671872,0.5005631940721044,0.5888884898712959,366.32702055836074,430.9660967693715,731.8297168001382,2.234426747626643,0.08712973910357619
"2-(1-methylpropyl)-4,6-dinitrophenol",CCC(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,-1.4382726283268106,-1.4382726283268106,1,1,1,1,1,1,1,1,1,240.074621484,2.7221000000000024,0.4,0,0,0,1,0,5,1,106.50999999999999,0.22315197973262227,0.8945091550407929,0.0006321815263189764,0.4470496298490883,0.6238426755114959,986.8094044822295,1377.0592301349502,2207.3822202142283,3.0846256664995564,0.25440657029939784
1-nitronaphthalene,[O-][N+](=O)c1cccc2ccccc12,-0.24244612086974304,-0.24244612086974304,1,1,0,0,0,0,0,0,0,173.047678464,2.748000000000001,0.0,0,0,0,2,0,2,0,43.14,0.2732669164011689,0.9252297571269013,0.001782187728237511,0.37940729635432063,0.6773735776355146,380.07981252648455,678.5742521874637,1001.7725441198049,2.439079716801638,0.035555232587596165
dinoterb,CC(C)(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,0.07257069283483517,0.07257069283483517,0,0,0,0,0,0,0,0,0,240.074621484,2.506100000000002,0.4,0,0,0,1,0,5,1,106.50999999999999,0.21505162734364228,0.8696676897619121,0.0005466318840073684,0.4936376296274207,0.5607785566635705,1025.8797063802656,1165.4122508621988,2078.2040201322607,2.9810773513389197,0.2283029773753178
4-(1-methylpropyl)-2-nitrophenol,CCC(C)c1ccc(O)c(c1)[N+]([O-])=O,1.8648507243170958,1.8648507243170958,0,0,0,0,0,0,0,0,0,195.089543276,2.813900000000001,0.4,0,0,0,1,0,3,1,63.37,0.4487103779186755,0.9712942200855078,0.0022388273576888352,0.2378813528389417,0.8575500225257061,383.03535088608345,1380.8227078769623,1610.1949409436002,2.939686532083114,0.2789021985091625
penoxaline,CCC(CC)Nc1c(cc(C)c(C)c1[N+]([O-])=O)[N+]([O-])=O,-0.5877866649021191,-0.5877866649021191,1,1,1,0,0,0,0,0,0,281.1375560880005,3.720340000000003,0.5384615384615384,0,0,0,1,0,5,1,98.31,0.14023244385290337,0.8467425955432994,0.0005319402830764027,0.5320027978240305,0.6803809505687757,1279.0551349747138,1635.7897968270058,2404.226331527272,3.0747426882902134,0.3110662651489286
musk ketone,CC(=O)c1c(C)c(c(c(c1C)[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O,-1.0986122886681098,-1.0986122886681098,0,0,0,0,0,0,0,0,0,294.1215716760005,3.6199400000000033,0.5,0,0,0,1,0,5,0,103.35,0.17627258631722473,0.8705898494983296,0.0005109785290916466,0.4920094653057761,0.6514867150968936,1274.9786497977218,1688.243237066925,2591.370166029921,3.0719262885727194,0.23803959121322185
fluoromethane,CF,7.4201408473741,7.4201408473741,0,0,0,0,0,0,0,0,0,34.021878316,0.5857,1.0,0,0,0,0,0,0,0,0.0,0.5851085980629248,0.985436880346732,0.3093446863166161,0.17004162682267124,0.9999999738128484,3.232639893446699,19.010873214970136,19.010873712810767,0.7785203218510691,0.89106233698886
difluoromethane,FCF,7.168698564544845,7.168698564544845,0,0,0,0,0,0,0,0,0,52.012456504,0.8829,1.0,0,0,0,0,0,0,0,0.0,0.5270608774291679,0.9809598315811953,0.08282160985396418,0.19421073303036843,0.8667300766413811,10.465023297297037,46.703651765228564,53.884886453008946,1.0331266183267036,0.8113898562653191
trifluoromethane,FC(F)F,9.01430901556554,9.01430901556554,0,0,0,0,0,0,0,0,0,70.003034692,1.1784999999999999,1.0,0,0,0,0,0,0,0,0.0,0.18355199109953213,0.8350960385599664,0.011045627941141507,0.5501041777531335,0.5501042126471162,49.80289174852162,49.80289490759824,90.53356393681366,1.165283673482561,0.8458308306089628
tetrafluoromethane,FC(F)(F)F,13.112629483753107,13.112629483753107,0,0,0,0,0,0,0,0,0,87.99361288,1.4756999999999998,1.0,0,0,0,0,0,0,0,0.0,6.664018909363654e-14,0.0009293025780960388,0.01093525388150793,0.9999995681982661,0.9999996835964099,91.44732206789092,91.4473326207467,91.44736155502021,1.2484824060219273,0.9999995011963232
fluoroethane,CCF,7.728735831051967,7.728735831051967,0,0,0,0,0,0,0,0,0,48.03752838,0.9758,1.0,0,0,0,0,0,0,0,0.0,0.4574411339106542,0.9725026803348901,0.06273106770503462,0.23289168456914616,0.8730400873953782,13.917188393803006,52.171306133587066,59.75820227136944,1.144231842118588,0.5896413629124164
"1,1-difluoroethane",CC(F)F,7.6721643968056865,7.6721643968056865,0,0,0,0,0,0,0,0,0,66.028106568,1.2714,1.0,0,0,0,0,0,0,0,0.0,0.17027886083830274,0.8384521229231083,0.011013679571949648,0.5449752632603913,0.5801992681956014,52.67987545899651,56.084793660333915,96.6647094105368,1.247038516159897,0.6140588621028551
"1,1,1,2-tetrafluoroethane",FCC(F)(F)F,8.698857703861233,8.698857703861233,0,0,0,0,0,0,0,0,0,102.009262944,1.5182000000000002,1.0,0,0,0,0,0,0,0,0.0,0.14924747163146418,0.8586105248244665,0.010416710816695157,0.512628487952683,0.9932860919473386,95.35506067379455,184.76315263387622,186.0120202344199,1.5113835641774456,0.6461508038419062
pentafluoroethane,FC(F)C(F)(F)F,9.846823209882626,9.846823209882626,0,0,0,0,0,0,0,0,0,119.999841132,1.8137999999999999,1.0,0,0,0,0,0,0,0,0.0,0.12480703571485918,0.8506417586193898,0.006090639780844244,0.5257457546123523,0.8384680972595232,137.6650282120773,219.55048281705527,261.84715141177264,1.6059258784833668,0.6531085562518759
hexafluoroethane,FC(F)(F)C(F)(F)F,14.358637378495184,14.358637378495184,0,0,0,0,0,0,0,0,0,137.99041932,2.1109999999999998,1.0,0,0,0,0,0,0,0,0.0,0.08186453277656787,0.7809975247966092,0.005538008578209765,0.6245341193734493,0.9999991359389971,180.57016738357243,289.1275364444229,289.12778626846784,1.6580616703343465,0.6988276264372826
1-fluoropropane,CCCF,7.402051600796917,7.402051600796917,0,0,0,0,0,0,0,0,0,62.053178444,1.3659,1.0,0,0,0,0,0,0,0,0.0,0.6561008893936686,0.9912252217098093,0.05015446582903965,0.13218381083301997,0.9349784832677894,18.64197869148539,131.86069347095435,141.03072512438536,1.5322471462655476,0.4400579036491541
2-fluoropropane,CC(C)F,7.4524824544238095,7.4524824544238095,0,0,0,0,0,0,0,0,0,62.053178444,1.3643,1.0,0,0,0,0,0,0,0,0.0,0.15992053307947318,0.8358860776956657,0.01051293082619895,0.5489029651172923,0.5970017715317547,56.787377506944594,61.76349396298863,103.45613180429802,1.3371126627766088,0.4796537628404352
"1,1,1,2,3,3,3-heptafluoropropane",FC(C(F)(F)F)C(F)(F)F,11.176453228349015,11.176453228349015,0,0,0,0,0,0,0,0,0,169.996647572,2.4490999999999996,1.0,0,0,0,0,0,0,0,0.0,0.1662804540328593,0.8820529570457344,0.0035270850938087617,0.47115027429353784,0.8701826300371601,246.7143850780997,455.66475111825287,523.6426646424719,1.8987822031120074,0.5514892496261762
octafluoropropane,FC(F)(F)C(F)(F)C(F)(F)F,15.477628728227288,15.477628728227288,0,0,0,0,0,0,0,0,0,187.98722576,2.7462999999999997,1.0,0,0,0,0,0,0,0,0.0,0.09938805555800441,0.8196823115073972,0.002909254185783944,0.572818390244142,0.9178277573593273,315.4855845337572,505.5030206142654,550.7602233219039,1.9099576681339403,0.5706288049317091
octafluorocyclobutane,FC1(F)C(F)(F)C(F)(F)C1(F)F,13.454378083084865,13.454378083084865,0,0,0,0,0,0,0,0,0,199.98722576,2.5412,1.0,1,0,0,0,0,0,0,0.0,0.01570319351595265,0.5533287051351462,0.001716131997607514,0.8329629908185973,0.8329634162635133,485.3725805618452,485.372828471175,582.706057666312,1.9705544993334871,0.7231622862509064
"1,1-difluoroethene",FC(F)=C,10.596634733096073,10.596634733096073,0,0,0,0,0,0,0,0,0,64.012456504,1.3966,0.0,0,0,0,0,0,0,0,0.0,0.25571852471544815,0.8898053652873117,0.01206867841326,0.4563402370007644,0.5436597629992355,45.047166258230064,53.66682520195012,98.7139914601802,1.2416066802303907,4.171454254801597e-16
tetrafluoroethene,FC(F)=C(F)F,11.165473419865306,11.165473419865306,0,0,0,0,0,0,0,0,0,99.99361288,1.991,0.0,0,0,0,0,0,0,0,0.0,0.2733190142327445,0.9112582734445693,0.005677105467110544,0.41183535433328505,0.5881646456743165,103.60290980707684,147.96099484017182,251.56390464533638,1.5859656069083095,1.213038359346825e-11
hexafluoropropene,FC(F)=C(F)C(F)(F)F,12.32469388337703,12.32469388337703,0,0,0,0,0,0,0,0,0,149.99041932,2.6263,0.3333333333333333,0,0,0,0,0,0,0,0.0,0.2285827068888259,0.9144716550954841,0.003726275945041242,0.4046499623463789,0.771461316926744,207.03279314388124,394.70605735305355,511.63428248798874,1.9263240317293147,0.23259261965955544
fluorobenzene,Fc1ccccc1,6.533980317865255,6.533980317865255,0,0,0,0,0,0,0,0,0,96.03752838,1.8256999999999999,0.0,0,0,0,1,0,0,0,0.0,0.35782973048038086,0.9506018044341614,0.007747216257818826,0.31041296591237333,0.6895870340947103,89.010944208347,197.73914030360112,286.75008450991686,1.7273527878512176,1.2195945205785706e-11
"1,2-difluorobenzene",Fc1ccccc1F,6.648358382274553,6.648358382274553,0,0,0,0,0,0,0,0,0,114.028106568,1.9647999999999999,0.0,0,0,0,1,0,0,0,0.0,0.27461318326865986,0.9123451747449152,0.0037554367942084213,0.40942188769003324,0.5905781123502366,157.2594999497841,226.84185047722474,384.10135041154115,1.834811755262919,4.825340749332194e-11
"1,3-difluorobenzene",Fc1cccc(F)c1,8.947976107508692,8.947976107508692,0,0,0,0,0,0,0,0,0,114.028106568,1.9648,0.0,0,0,0,1,0,0,0,0.0,0.3489170511256006,0.9479507117148519,0.005040717789003958,0.3184170977810485,0.6815829022491035,135.21544565258904,289.43337691046173,424.6488225502468,1.9292280112463205,5.7080611406412823e-11
"1,4-difluorobenzene",Fc1ccc(F)cc1,6.541571332125523,6.541571332125523,0,0,0,0,0,0,0,0,0,114.028106568,1.9647999999999999,0.0,0,0,0,1,0,0,0,0.0,0.5198993075537668,0.9797844756293878,0.008964061505790396,0.20005594546437686,0.7999440545359541,89.23901894461844,356.83129772356773,446.0703166680386,1.9772894953848292,1.2861039111556954e-12
pentafluorobenzene,Fc1cc(F)c(F)c(F)c1F,7.195437351433918,7.195437351433918,0,0,0,0,0,0,0,0,0,167.999841132,2.3821000000000003,0.0,0,0,0,1,0,0,0,0.0,0.27289282160695066,0.9108920431448422,0.0016980683850146285,0.41264474519302313,0.5873552548465691,345.8961135075306,492.3457823378298,838.2418958121725,2.2333013775068467,5.6455225331339804e-11
hexafluorobenzene,Fc1c(F)c(F)c(F)c(F)c1F,7.505592279737757,7.505592279737757,0,0,0,0,0,0,0,0,0,185.99041932,2.5212,0.0,0,0,0,1,0,0,0,0.0,0.24999999993710537,0.8660254373401529,0.001011591849885879,0.49999994187979346,0.5000000582040793,494.2705482062612,494.2706631976116,988.5412113209611,2.3050369096758523,1.2283605411554219e-10
(trifluoromethyl)-benzene,FC(F)(F)c1ccccc1,7.414726509473498,7.414726509473498,0,0,0,0,0,0,0,0,0,146.03433482,2.705400000000001,0.14285714285714285,0,0,0,1,0,0,0,0.0,0.3816403766064971,0.9599512267260952,0.004820009531996785,0.28016716850313644,0.8607966421069896,178.58816178531237,548.701301462936,637.4342958865042,2.161055506483903,0.0847052653198827
decafluorobiphenyl,Fc1c(F)c(F)c(c(F)c1F)c2c(F)c(F)c(F)c(F)c2F,5.005647752585217,5.005647752585217,0,0,0,0,0,0,0,0,0,333.9840322,4.7446,0.0,0,0,0,2,0,0,0,0.0,0.35762537832693053,0.9509207114345961,0.0010111542495756351,0.3094346466779723,0.9998817785295384,988.8518778902155,3195.2949838746276,3195.672781009913,3.3232410146897085,0.37818235009562323
carbonyl fluoride,FC(F)=O,2.4248268529247903,2.4248268529247903,1,1,1,0,0,0,0,0,0,65.99172106,1.0454,0.0,0,0,0,0,0,1,0,17.07,0.2605763668475437,0.8976915348125555,0.013936841667489553,0.44062445270987693,0.5593755472909145,40.13646424611173,50.95349682913254,91.08996107517217,1.1747448525195454,1.638157717534376e-12
"2,2,2-trifluoroethanol",OCC(F)(F)F,0.6542228155378197,0.6542228155378197,0,0,0,0,0,0,0,0,0,100.013599376,0.5410000000000001,1.0,0,0,0,0,0,1,1,20.23,0.14524991360479986,0.8555906117775296,0.01031469682276089,0.5176530740159403,0.9914541751413246,96.12053482304353,184.09840557459725,185.68523910684561,1.5259792719936909,0.5279135899163734
"1,1,1-trifluoro-2-propanol",CC(O)C(F)(F)F,0.7985076962177716,0.7985076962177716,0,0,0,0,0,0,0,0,0,114.02924944,0.9295,1.0,0,0,0,0,0,1,1,20.23,0.10678625730449343,0.8320400663177223,0.005620147545235764,0.5547155379489566,0.8194719771804636,145.80969104185448,215.40221543449155,262.8548887975651,1.6539502189452486,0.4539823684066898
"2,2,3,3-tetrafluoro-1-propanol",OCC(F)(F)C(F)F,-0.3809827008293871,-0.3809827008293871,0,0,0,0,0,0,0,0,0,132.019827628,0.8791,1.0,0,0,0,0,0,1,1,20.23,0.10775918773184286,0.8333884427989274,0.0043768409381819955,0.5526877087552958,0.8515268745438322,194.55284909154827,299.74789903256834,352.01225938188384,1.79007588069256,0.5940210857825079
"2,2,3,3,3-pentafluoro-1-propanol",OCC(F)(F)C(F)(F)F,1.5769111363211457,1.5769111363211457,1,0,0,0,0,0,0,0,0,150.010405816,1.1763,1.0,0,0,0,0,0,1,1,20.23,0.06776828286026955,0.7767391518976968,0.003371980655139743,0.6298224272834737,0.8417624223934205,249.63441623259726,333.6382793274854,396.3568228418143,1.8067735430719127,0.5895413764670198
"1,1,1,3,3,3-hexafluoro-2-propanol",OC(C(F)(F)F)C(F)(F)F,1.4483961628495439,1.4483961628495439,0,0,0,0,0,0,0,0,0,168.000984004,1.4719,1.0,0,0,0,0,0,1,1,20.23,0.1640511297962702,0.8807039763252148,0.0034649081361714847,0.4736670835987609,0.8667737676413264,250.15779165766264,457.7692203826879,528.1299890147508,1.917798983677776,0.48628159852232705
trifluoroacetylfluoride,FC(=O)C(F)(F)F,3.889859758338536,3.889859758338536,1,0,0,0,0,0,0,0,0,115.9885275,1.0448,0.5,0,0,0,0,0,1,0,17.07,0.1406312052374598,0.8642117888724792,0.006411495391557755,0.5031281983489193,0.8428868898952308,131.46494513668216,220.24223468321367,261.2951243204048,1.6254092499306225,0.41556941396778246
"1,1,1-trifluoro-2-propanone",CC(=O)C(F)(F)F,-0.3364722366212129,-0.3364722366212129,0,0,0,0,0,0,0,0,0,112.013599376,1.1377,0.6666666666666666,0,0,0,0,0,1,0,17.07,0.11869857687374072,0.8447123018086856,0.00595487513685889,0.5352206341062273,0.8250660649559949,138.55304200235594,213.58558670568345,258.87089019601734,1.6512128503936216,0.36663166604508557
fluoroethanoic acid,OC(=O)CF,-6.684611727667927,-6.684611727667927,0,0,0,0,0,0,0,0,0,78.011707556,0.040500000000000036,0.5,0,0,0,0,0,2,1,37.3,0.38045690004547467,0.9576534543022154,0.015310812289046316,0.2879233603982743,0.7318366277411471,47.7986806921223,121.49352952747881,166.01181865203316,1.4656834795656999,0.26498315695392594
difluoroethanoic acid,OC(=O)C(F)F,-5.703782474656201,-5.703782474656201,0,0,0,0,0,0,0,0,0,96.002285744,0.3361,0.5,0,0,0,0,0,2,1,37.3,0.23760142867599118,0.9106166291518272,0.0072299064731805,0.41325216843008056,0.6755535926720572,93.43877340295319,152.7466856545128,226.10594823475776,1.5681299061343195,0.3048328011904543
trifluoroethanoic acid,OC(=O)C(F)(F)F,-4.336341484014966,-4.336341484014966,0,0,0,0,0,0,0,0,0,113.992863932,0.6333,0.5,0,0,0,0,0,2,1,37.3,0.12083622833730027,0.8468301898339782,0.006138530951233995,0.5318633561223678,0.827145498638801,134.74648987027174,209.55561474690356,253.34794796291646,1.6188781296016217,0.3441001447897482
pentadecafluorooctanoic acid,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,1.9661128563728327,1.9661128563728327,1,1,0,0,0,0,0,0,0,413.97370257200004,4.4451,0.875,0,0,0,0,0,2,1,37.3,0.47525674123944456,0.9738766602850422,0.0010366096971769964,0.22707763111335422,0.9613350563119613,927.38381565402,3926.087163554742,4083.9945841740882,3.2851745995386255,0.23120059149503316
"(2,2,2-trifluoroethoxy)-ethene",FC(F)(F)COC=C,7.781776483261269,7.781776483261269,0,0,0,0,0,0,0,0,0,126.02924944,1.7087999999999999,0.5,0,0,0,0,0,1,0,9.23,0.2970664604880782,0.9384674206740238,0.006625601238774375,0.3453677754705046,0.9103168692057424,137.39385097285688,362.14131470529423,397.81896497344377,1.886466086521443,0.38529024958402736
"2,2,2-trifluoroethyl methanoate",FC(F)(F)COC=O,5.221356325411908,5.221356325411908,0,0,0,0,0,0,0,0,0,128.008513996,0.7216999999999998,0.6666666666666666,0,0,0,0,0,2,0,26.3,0.4618536182394385,0.972028997347675,0.008412486330205686,0.2348608701237262,0.9588873627402933,113.98382417542048,465.37189656601174,485.32488240962863,2.038950007502347,0.2648430573218403
"2,2,2-trifluoroethyl ethanoate",CC(=O)OCC(F)(F)F,5.185148145442672,5.185148145442672,0,0,0,0,0,0,0,0,0,142.02416406,1.1118000000000001,0.75,0,0,0,0,0,2,0,26.3,0.4929866057597228,0.976701579959151,0.006475748452140773,0.2146020123514654,0.9306678694846034,143.7158772244991,623.2548698032846,669.6855991691625,2.2485424409174875,0.2055391394038742
"trifluoroethanoic acid, methyl ester",COC(=O)C(F)(F)F,6.768939410682997,6.768939410682997,0,0,0,0,0,0,0,0,0,128.008513996,0.7216999999999999,0.6666666666666666,0,0,0,0,0,2,0,26.3,0.27551725976405755,0.9326056138748414,0.00616860392930511,0.36089717229306484,0.8768640810414919,142.1495189334145,345.37762237943116,393.8781731932847,1.8551743839135688,0.24142435705633633
"trifluoroethanoic acid, ethyl ester",CCOC(=O)C(F)(F)F,7.024289095238089,7.024289095238089,0,0,0,0,0,0,0,0,0,142.02416406,1.1118000000000001,0.75,0,0,0,0,0,2,0,26.3,0.3937840476341999,0.9620401006789552,0.005373034889233325,0.2729081249901256,0.8870056434871707,165.08466104781556,536.5579570336254,604.9092933887133,2.1443120012141175,0.20107403340248592
trifluoro(trifluoromethyl)-oxirane,FC(F)(F)C1(F)OC1(F)F,11.640758836480114,11.640758836480114,0,0,0,0,0,0,0,0,0,165.98533394,1.8375,1.0,0,1,0,0,0,1,0,12.53,0.16928142801884735,0.8846877167464359,0.003393688423665585,0.46618413083027405,0.835055326335387,246.06128261869972,440.7588569986532,527.8199456949865,1.9126196007668381,0.3978996003939059
"1H,1H,2H,2H-perfluorohexan-1-ol",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,4.911986685128566,4.911986685128566,1,1,1,1,1,1,1,1,1,264.0196687600002,2.8370000000000006,1.0,0,0,0,0,0,1,1,20.23,0.38924479810940393,0.9589319381694751,0.0022114148076945814,0.283636277578405,0.9773336424535907,441.9494881977702,1522.8380049566435,1558.1557196103136,2.582642609995307,0.2663918933832885
"1H,1H,2H,2H-perfluorooctan-1-ol",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,6.374117533280097,6.374117533280097,1,1,1,1,1,1,1,1,0,364.0132816400002,4.107600000000001,1.0,0,0,0,0,0,1,1,20.23,0.292890850746645,0.9367813513349293,0.0009896922462083201,0.34991527516115056,0.9217439485049816,931.3440132893229,2453.3387627345496,2661.62719778495,2.8815042894582,0.2830112245611518
"1H,1H,2H,2H-perfluorodecan-1-ol",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,6.9347629650355636,6.9347629650355636,1,1,1,1,1,1,1,0,0,464.0068945200002,5.378200000000002,1.0,0,0,0,0,0,1,1,20.23,0.3539848619087628,0.9512979448961939,0.0006927223275061844,0.3082729635181747,0.9730594074057182,1404.68896232745,4433.881562860823,4556.640148705855,3.3464847281368164,0.2826010062221082
"1,1,2,2-tetrahydroperfluoro dodecanol",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,5.167135234314292,5.167135234314292,1,1,1,1,1,1,1,0,0,564.0005074000002,6.648800000000004,1.0,0,0,0,0,0,1,1,20.23,0.4574130861154421,0.9722071858836715,0.0004647062668191719,0.23412216408565872,0.9097044362195568,1957.590205198468,7606.407111961616,8361.40487955784,3.985935287971921,0.15468729983836285
2-hydroxyfluorobenzene,Oc1ccccc1F,-1.1314021114911006,-1.1314021114911006,0,0,0,0,0,0,0,0,0,112.032443,1.5312999999999999,0.0,0,0,0,1,0,1,1,20.23,0.2727509241399267,0.9107691605685988,0.0037396541442879876,0.41291589477419005,0.5870841052434309,156.98887720410008,223.20689436511586,380.19577156251654,1.841598801926261,3.0511159599347455e-11
4-hydroxyfluorobenzene,Oc1ccc(F)cc1,-2.639057329615259,-2.639057329615259,0,0,0,0,0,0,0,0,0,112.032443,1.5312999999999999,0.0,0,0,0,1,0,1,1,20.23,0.5088106207900033,0.9784925634511958,0.008819663344721845,0.20628209634068456,0.7937179036598248,89.99412705869636,346.2731431270432,436.2672701855174,1.9727302254240269,6.892210574588119e-13
5-fluoro-2-nitrophenol,Oc1cc(F)ccc1[N+]([O-])=O,-0.5323553684962141,-0.5323553684962141,1,1,0,0,0,0,0,0,0,157.017521208,1.4395,0.0,0,0,0,1,0,3,1,63.37,0.4083994286374293,0.9646836830412655,0.003709190112991265,0.2634110697634767,0.8068497985396439,217.52721590454212,666.3037756426326,825.8089384772825,2.3326481496949265,0.0662038836462176
flonicamid,FC(F)(F)c1ccncc1C(=O)NCC#N,-16.99356438831222,-16.99356438831222,0,0,0,0,0,0,0,0,0,229.046296472,1.3537799999999995,0.2222222222222222,0,0,1,0,1,3,1,65.78,0.26525756728055727,0.9264785013945362,0.001207735651775163,0.37634769356770914,0.726181041237188,601.2748238158136,1160.1887964001005,1597.6577885089062,2.707244613063237,0.13879147288383822
fluometuron,CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,-8.454184771124494,-8.454184771124494,0,0,0,0,0,0,0,0,0,232.082347632,2.7989000000000006,0.3,0,0,2,1,0,1,1,32.34,0.48678076281713206,0.9763715595125928,0.0016769595068848993,0.21609853718835603,0.8467199016385899,504.9137430941592,1978.359133990911,2336.497736928528,3.2215316570507775,0.09666195656338596
dinitramine,CCN(CC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,-1.8854820843333024,-1.8854820843333024,0,0,0,0,0,0,0,0,0,322.0888895560003,2.9502000000000006,0.45454545454545453,0,0,0,1,0,6,1,115.54000000000002,0.20373106801087668,0.9031136873783177,0.0006085632454470019,0.4294015226683975,0.7781800993444619,1278.7168879593985,2317.346311960155,2977.904875635197,3.193795109206238,0.47878791094038325
ethalfluralin,CCN(CC(C)=C)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,2.577021938695806,2.577021938695806,0,0,0,0,0,0,0,0,0,333.09364058800037,3.9242000000000035,0.38461538461538464,0,0,0,1,0,5,0,89.51999999999998,0.24646785565959975,0.9227602981024299,0.000635521653730857,0.3853744052812989,0.8448394485089784,1329.3637495265696,2914.3059882195953,3449.5382446486506,3.3973730272927813,0.51736496720506
benfluralin,CCCCN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,1.8345384134088782,1.8345384134088782,1,1,1,0,0,0,0,0,0,335.1092906520004,4.148200000000004,0.5384615384615384,0,0,0,1,0,5,0,89.51999999999998,0.24887801476095486,0.9229797909678062,0.0006358145859815339,0.3848484188158043,0.8817280252335238,1386.7691063934353,3177.233232236235,3603.4164065441287,3.489974825183899,0.47828200847074237
trifluralin,CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,1.1822253567868877,1.1822253567868877,1,1,1,0,0,0,0,0,0,335.1092906520004,4.148200000000004,0.5384615384615384,0,0,0,1,0,5,0,89.51999999999998,0.22318828509509409,0.9130226518373418,0.0006022921056267414,0.407908858976988,0.8545833220028565,1418.885145628104,2972.613991106719,3478.4367007536603,3.425827401534325,0.4551377329176079
fluorodifen,[O-][N+](=O)c1ccc(Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F)cc1,-6.476972362889683,-6.476972362889683,0,0,0,0,0,0,0,0,0,328.0307059840002,4.314100000000002,0.07692307692307693,0,0,0,2,0,5,0,95.50999999999999,0.5043636624436354,0.9784154336611891,0.0008355549865941822,0.20664762077891746,0.8910489151618968,1066.415651223523,4598.3036511753135,5160.551315344834,4.061007312724363,0.24882534025355735
profluralin,CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,3.4636169064687543,3.4636169064687543,0,0,0,0,0,0,0,0,0,347.1092906520004,4.148200000000004,0.5714285714285714,1,0,0,1,0,5,0,89.51999999999998,0.15639302571662228,0.8720241010251347,0.0005594760726087688,0.4894629375461492,0.924682704089737,1652.7654163618727,3122.3683698899094,3376.6916544238675,3.4258190728877436,0.4700306016359198
fluazifop-butyl,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1,-3.8501476017100584,-3.8501476017100584,0,0,0,0,0,0,0,0,0,383.1344427800006,5.003300000000004,0.3684210526315789,0,0,0,1,1,5,0,57.650000000000006,0.7626296910619923,0.996131848706795,0.0010440121402271272,0.08787115563131494,0.9921172030296022,950.2927837733426,10729.366330996945,10814.61575127713,5.416443337206621,0.1435213514974863
flumioxazin,Fc1cc2OCC(=O)N(CC#C)c2cc1N3C(=O)C4=C(CCCC4)C3=O,-2.772588722239781,-2.772588722239781,0,0,0,0,0,0,0,0,0,354.1015851800004,1.9281,0.3157894736842105,1,2,3,1,0,4,0,66.92,0.47606700291416926,0.9747894476522884,0.0006793168108001319,0.22312671903146508,0.8106708911111487,1193.3620340652274,4335.759821921846,5348.360067522621,3.9177880330656865,0.0891038981235317
fluridone,CN1C=C(c2ccccc2)C(=O)C(=C1)c3cccc(c3)C(F)(F)F,-7.937374696163295,-7.937374696163295,0,0,0,0,0,0,0,0,0,329.1027487280004,4.738100000000002,0.10526315789473684,0,0,0,2,1,2,0,22.0,0.4238640903650238,0.9674353360932,0.0006298133595584015,0.25311829344841325,0.8282141191279094,1315.0151653001108,4302.787095832093,5195.259289183369,4.0518151780341,0.1547673916831758
cyhalofop-butyl,CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1,-6.907755278982137,-6.907755278982137,0,0,0,0,0,0,0,0,0,357.1376363400006,4.600280000000004,0.3,0,0,0,2,0,5,0,68.55000000000001,0.7481509146132572,0.9956170474628886,0.0010857922774036102,0.09352376597036993,0.9821521451909685,904.5488401699907,9499.23877193335,9671.860738120497,5.299733876266811,0.1342796055336275
fluacrypyrim,CO\C=C(C(=O)OC)/c1ccccc1COc2cc(nc(OC(C)C)n2)C(F)(F)F,-5.703782474656201,-5.703782474656201,0,0,0,0,0,0,0,0,0,426.1402564320006,4.021900000000003,0.35,0,0,0,1,1,7,0,79.77000000000001,0.26169471230193164,0.9281109405894721,0.00032952065706490864,0.3723037495891296,0.7956338412214367,2414.5188599351254,5159.961234212288,6485.346609051782,4.060420122714523,0.2742308094230278
trifloxystrobin,CO\N=C(C(=O)OC)\c1ccccc1CO\N=C(/C)c2cccc(c2)C(F)(F)F,-6.063785208687608,-6.063785208687608,0,0,0,0,0,0,0,0,0,408.12969174800054,4.169700000000003,0.25,0,0,0,2,0,6,0,69.48,0.6527356641245422,0.9910801855813469,0.0006207401227189079,0.133266896669964,0.9079458612731756,1462.6827363700545,9965.240956513024,10975.589384304447,5.237366418335307,0.08339165300914242
etoxazole,CCOc1cc(ccc1C2COC(=N2)c3c(F)cccc3F)C(C)(C)C,-4.59511985013459,-4.59511985013459,0,0,0,0,0,0,0,0,0,359.1696854160007,5.1791000000000045,0.38095238095238093,0,1,0,2,0,3,0,30.82,0.44843916308187437,0.9709948626030607,0.0005423222462186046,0.23910034880456196,0.8071554984572759,1488.331898765443,5024.314191192699,6224.716551885875,4.209456788778184,0.1010198763420844
"flucythrinate, isomer 1",CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3,-5.767832475969859,-5.767832475969859,1,1,0,0,0,0,0,0,0,451.1595146560006,6.627980000000005,0.23076923076923078,0,0,0,3,0,5,0,68.55000000000001,0.33573810243511937,0.9498224362431029,0.0002509872222571977,0.3127896091771861,0.8021750497709769,3196.079236850363,8196.611862001144,10217.98404767301,4.89221125248264,0.2649154270680164
chloromethane,CCl,7.053098977154961,7.053098977154961,1,1,1,1,0,0,0,0,0,49.992327775999996,0.855,1.0,0,0,0,0,0,0,0,0.0,0.7687738360928777,0.9963250683337764,0.31038005094653,0.08565254350978503,0.9999999947522054,3.22185653266897,37.615421372667825,37.615421570065834,0.8814442813405801,0.7259853057678233
dichloromethane,ClCCl,5.565887269000086,5.565887269000086,1,0,0,0,0,0,0,0,0,83.953355424,1.4215,1.0,0,0,0,0,0,0,0,0.0,0.7345824487930607,0.995187110484179,0.05690478812487633,0.09799293406236255,0.9214859696478411,16.19346982938694,152.27684924914396,165.25140291320844,1.4016481490631472,0.5618929902419181
dichloromethane-d2,ClC(Cl)([2H])[2H],5.572754212249797,5.572754212249797,0,0,0,0,0,0,0,0,0,85.96590891599999,1.4215,1.0,0,0,0,0,0,0,0,0.0,0.6612795719661665,0.991588110530147,0.04144292795487229,0.1294334541579312,0.9085402847491788,21.92268571705405,153.88326961850274,169.3741842839532,1.4089159571767553,0.5618930287956329
trichloromethane,ClC(Cl)Cl,5.951986032588351,5.951986032588351,1,0,0,0,0,0,0,0,0,117.91438307199999,1.9864,1.0,0,0,0,0,0,0,0,0.0,0.2220142068262776,0.8544175439977881,0.003324492485954146,0.5195870095650849,0.5195871083333278,156.29065504842123,156.29068475769628,300.7978493905049,1.6028296638068578,0.586009026957576
tetrachloromethane,ClC(Cl)(Cl)Cl,7.991073651034457,7.991073651034457,1,1,0,0,0,0,0,0,0,151.87541072,2.5529,1.0,0,0,0,0,0,0,0,0.0,1.6944286580405873e-15,0.00037213933136185436,0.0033319230267274485,0.9999999307561566,0.9999999800897,300.1269753436894,300.1269901500176,300.12699612563614,1.7107538076505104,0.9999999405639027
chloroethane,CCCl,6.845676020141194,6.845676020141194,1,1,0,0,0,0,0,0,0,64.00797784,1.2451,1.0,0,0,0,0,0,0,0,0.0,0.5947087208311772,0.9870611190797763,0.055891406826919024,0.16034446420434859,0.9027796171205056,16.152386715120205,90.94199520149752,100.73554328969561,1.269137544861003,0.5387126550468276
"1,1-dichloroethane",CC(Cl)Cl,6.362970582426841,6.362970582426841,0,0,0,0,0,0,0,0,0,97.969005488,1.81,1.0,0,0,0,0,0,0,0,0.0,0.29682200896975397,0.9357800182041272,0.008979422028838526,0.3525843977402908,0.709195425693646,78.98007504447136,158.86212861789173,224.00331821445792,1.5275784652336322,0.5620151882468611
"1,2-dichloroethane",ClCCCl,4.901366106887134,4.901366106887134,1,1,1,0,0,0,0,0,0,97.969005488,1.464,1.0,0,0,0,0,0,0,0,0.0,0.5320054304763553,0.9814690252586641,0.017295610563045984,0.19162085600948517,0.872536211774315,50.4484191866916,229.71441357604454,263.2720687992043,1.6570244720156166,0.5944005754305144
"1,1,1-trichloroethane",CC(Cl)(Cl)Cl,7.374842520172824,7.374842520172824,1,1,0,0,0,0,0,0,0,131.930033136,2.376500000000001,1.0,0,0,0,0,0,0,0,0.0,0.05434677712147117,0.6976665327165551,0.003294912510208658,0.7164226469949564,0.7164228057920001,217.43302851663,217.43307671125686,303.49826241347273,1.663544081919573,0.7784156146149039
"1,1,2-trichloroethane",ClCC(Cl)Cl,4.572123412510685,4.572123412510685,1,1,0,0,0,0,0,0,0,131.930033136,2.0289,1.0,0,0,0,0,0,0,0,0.0,0.36671453937709253,0.9550760666523471,0.005145946758528456,0.29636077154016416,0.7378724003376625,143.38904675116882,357.0068317698227,483.8327488688431,1.920644314448596,0.5298247415908665
"1,1,1,2-tetrachloroethane",ClCC(Cl)(Cl)Cl,5.421466349396064,5.421466349396064,1,1,0,0,0,0,0,0,0,165.891060784,2.5954000000000006,1.0,0,0,0,0,0,0,0,0.0,0.12034115573452248,0.8396496001702369,0.0034051481446323805,0.5431284828969672,0.9430687633657537,276.9538132584147,480.8926403305398,509.9231986162535,1.9433208268782476,0.6947682041804727
"1,1,2,2-tetrachloroethane",ClC(Cl)C(Cl)Cl,3.7000729155455105,3.7000729155455105,1,0,0,0,0,0,0,0,0,165.891060784,2.5938,1.0,0,0,0,0,0,0,0,0.0,0.13270812851805028,0.8576843472860038,0.002899942348389826,0.5141765848622257,0.8368639581676421,288.57951560047576,469.6864905589306,561.2459300880085,1.982581233512305,0.6600289220308199
pentachloroethane,ClC(Cl)C(Cl)(Cl)Cl,5.379080406005849,5.379080406005849,0,0,0,0,0,0,0,0,0,199.852088432,3.1603000000000003,1.0,0,0,0,0,0,0,0,0.0,0.07661469636949299,0.7875377862717412,0.001782979935831477,0.6162663670801818,0.7889603905240928,442.49538352554043,566.4942129577487,718.0261769306775,2.066048821674482,0.6761348639917308
hexachloroethane,ClC(Cl)(Cl)C(Cl)(Cl)Cl,6.354355641991456,6.354355641991456,1,1,1,1,0,0,0,0,0,233.81311608,3.7268,1.0,0,0,0,0,0,0,0,0.0,0.026938247763370903,0.6350417673139499,0.0016705683956861573,0.7724778014718449,0.9999987186070003,598.5978911065583,774.9052761475742,774.9062691070429,2.1301378343815363,0.814113941704487
1-chloropropane,CCCCl,7.265012881887695,7.265012881887695,0,0,0,0,0,0,0,0,0,78.023627904,1.6352,1.0,0,0,0,0,0,0,0,0.0,0.7567776058949067,0.9960157241754648,0.04839708391136398,0.08917778420225808,0.9538028023624727,19.707856864047816,210.785783406035,220.99513954450543,1.6953427177571845,0.41480552770247303
2-chloropropane,CC(C)Cl,7.450974310967448,7.450974310967448,0,0,0,0,0,0,0,0,0,78.023627904,1.6336,1.0,0,0,0,0,0,0,0,0.0,0.24819269876998074,0.9183676385317846,0.01134180348116961,0.3957282912524113,0.7053529856384635,62.190549043592206,110.84951573101803,157.15467005598694,1.4498367239554777,0.4830646907306055
"1,1-dichloropropane",CCC(Cl)Cl,5.952243833954701,5.952243833954701,0,0,0,0,0,0,0,0,0,111.98465555199999,2.2001,1.0,0,0,0,0,0,0,0,0.0,0.14118131074140566,0.8203360324064644,0.0036073632379679424,0.5718818006683025,0.6107757412819106,169.31362355013786,180.82871987203217,296.0640176908542,1.6910497237229656,0.607164558063093
"1,2-dichloropropane",CC(Cl)CCl,5.65271788211345,5.65271788211345,1,0,0,0,0,0,0,0,0,111.98465555199999,1.8525,1.0,0,0,0,0,0,0,0,0.0,0.34965864521741963,0.9517471914905293,0.0067910395894879355,0.3068831756383684,0.7488097093644608,110.26437108739094,269.0503690710675,359.3040604393596,1.8079272151080554,0.45286026051257583
"1,3-dichloropropane",ClCCCCl,4.550582946536206,4.550582946536206,0,0,0,0,0,0,0,0,0,111.98465555199999,1.8540999999999999,1.0,0,0,0,0,0,0,0,0.0,0.7230829089964415,0.9946868121697959,0.01823926115711442,0.10294729571722226,0.9397489002513421,51.523408330867774,470.3286859436532,500.4833587119503,2.126999923374559,0.4578762589294225
"2,2-dichloropropane",CC(C)(Cl)Cl,7.36581924309289,7.36581924309289,0,0,0,0,0,0,0,0,0,111.98465555199999,2.2001,1.0,0,0,0,0,0,0,0,0.0,0.08957880216935785,0.8108164645907415,0.0062445018634735925,0.5853004875690528,0.8709143423064287,139.468985893131,207.5268049506459,238.2861262808647,1.609360421236132,0.610945240739027
"1,1,1-trichloropropane",CCC(Cl)(Cl)Cl,5.572754212249797,5.572754212249797,0,0,0,0,0,0,0,0,0,145.9456832,2.7666000000000013,1.0,0,0,0,0,0,0,0,0.0,0.02860797397721423,0.667928439882273,0.0033209929343584804,0.7442255029199367,0.9066435690239966,273.0037633154838,332.583478204133,366.82935782819226,1.815997747563762,0.5571311442160629
"1,1,2-trichloropropane",CC(Cl)C(Cl)Cl,4.268697949366879,4.268697949366879,0,0,0,0,0,0,0,0,0,145.9456832,2.4174000000000007,1.0,0,0,0,0,0,0,0,0.0,0.22345687959738714,0.9133450327221165,0.003956673769990888,0.40718650665491835,0.8209787832326159,207.4921590602873,418.3504548690463,509.5752331403564,1.9623071299985615,0.5978242856351041
"1,2,3-trichloropropane",ClCC(Cl)CCl,3.4768682226813663,3.4768682226813663,0,0,0,0,0,0,0,0,0,145.9456832,2.0713999999999997,1.0,0,0,0,0,0,0,0,0.0,0.10224649822987425,0.7973185064493186,0.0023860341998012493,0.603558778640016,0.6783690213786728,284.3081718758177,319.54776096528303,471.05299754970395,1.9093034582164485,0.6080776544795041
1-chloro-2-methylpropane,CC(C)CCl,6.08064525137914,6.08064525137914,1,1,0,0,0,0,0,0,0,92.039277968,1.8812,1.0,0,0,0,0,0,0,0,0.0,0.4523970842672007,0.9718003474533368,0.012554764806029657,0.23580518376315154,0.8392879968455704,66.85015687768893,237.9359662891993,283.4974015873835,1.7825657550385199,0.42177817492655223
2-chloro-2-methylpropane,CC(C)(C)Cl,9.656627474604601,9.656627474604601,0,0,0,0,0,0,0,0,0,92.039277968,2.0237,1.0,0,0,0,0,0,0,0,0.0,0.06507892069930127,0.7507124249302163,0.00898228296332676,0.6606291357905693,0.9999999233234599,111.33026285258453,168.52156268121175,168.5215756028631,1.5562240999614563,0.5637145887704437
1-chlorobutane,CCCCCl,7.52843236796773,7.52843236796773,0,0,0,0,0,0,0,0,0,92.039277968,2.0253,1.0,0,0,0,0,0,0,0,0.0,0.3987145435978334,0.9624222074343152,0.012633391174485725,0.2715575346722314,0.9199690310527878,72.82043422440275,246.6974241577452,268.15840080554807,1.781645475737176,0.5117560548238227
2-chlorobutane,CCC(C)Cl,7.672681675068638,7.672681675068638,0,0,0,0,0,0,0,0,0,92.039277968,2.0237,1.0,0,0,0,0,0,0,0,0.0,0.39446950589299584,0.9621262863344054,0.010692849039891338,0.27260412532528894,0.799952314192225,74.81189636250156,219.5342772339925,274.43420481341263,1.7527683358527786,0.4117347953763155
"1,1-dichlorobutane",CCCC(Cl)Cl,6.6453910145146455,6.6453910145146455,0,0,0,0,0,0,0,0,0,126.00030561599999,2.590200000000001,1.0,0,0,0,0,0,0,0,0.0,0.3603862817411732,0.954064086806561,0.0046144829335112115,0.29960260056608823,0.7469316901707166,161.86682255261218,403.5460944709538,540.2717541395525,2.0862908333532277,0.3433442084573215
"1,4-dichlorobutane",ClCCCCCl,3.912023005428146,3.912023005428146,0,0,0,0,0,0,0,0,0,126.00030561599999,2.2442,1.0,0,0,0,0,0,0,0,0.0,0.32068899771515474,0.9462423611064636,0.005252274595199239,0.3234584889095739,0.8195078605756085,156.02913475328708,395.3122480729704,482.3776159942014,2.0172533932016163,0.49367295590265603
"2,3-dichlorobutane",CC(Cl)C(C)Cl,5.991464547107982,5.991464547107982,0,0,0,0,0,0,0,0,0,126.00030561599999,2.2410000000000005,1.0,0,0,0,0,0,0,0,0.0,0.38428822168968657,0.9593953226679129,0.005587683957518419,0.282064912463304,0.7606702306142837,136.13336695443843,367.12329346885195,482.6313410114385,1.9700307092682752,0.3497271279173405
1-chloropentane,CCCCCCl,7.845203579498737,7.845203579498737,0,0,0,0,0,0,0,0,0,106.05492803199999,2.415400000000001,1.0,0,0,0,0,0,0,0,0.0,0.6386097713026094,0.9901790420975751,0.012267937753183546,0.1398050950099051,0.9162705678261742,74.68823092034363,489.50024139297017,534.2311087807781,2.2698579593047277,0.27949799035129563
2-chloropentane,CCCC(C)Cl,7.929406526514119,7.929406526514119,0,0,0,0,0,0,0,0,0,106.05492803199999,2.4138,1.0,0,0,0,0,0,0,0,0.0,0.39781156404687246,0.9626576721536653,0.006946295058241854,0.2707216397772561,0.7948245517948967,114.42424272660703,335.94358217715916,422.6638211143846,2.0236226947104226,0.27685123021405805
3-chloropentane,CCC(Cl)CC,7.875339305243844,7.875339305243844,0,0,0,0,0,0,0,0,0,106.05492803199999,2.4138,1.0,0,0,0,0,0,0,0,0.0,0.18439590079244433,0.8850244348892397,0.004344895309109803,0.4655445732139748,0.6967241274785771,160.3546410008494,239.98335232898717,344.44530175448267,1.8690869777164063,0.5112000313935768
"1,2-dichloropentane",CCCC(Cl)CCl,5.339139361068292,5.339139361068292,0,0,0,0,0,0,0,0,0,140.01595568,2.6327000000000007,1.0,0,0,0,0,0,0,0,0.0,0.3918206254409987,0.9617466693222203,0.004873751793540519,0.27394040236448447,0.8803659236241773,180.63413175676698,580.5063176862534,659.3920801665057,2.2440777750350547,0.38863481841770564
"1,5-dichloropentane",ClCCCCCCl,4.017383521085972,4.017383521085972,0,0,0,0,0,0,0,0,0,140.01595568,2.6343000000000014,1.0,0,0,0,0,0,0,0,0.0,0.6916600722443673,0.9931563961583673,0.008724071591038248,0.11679200644617894,0.9532727992921342,109.26925453837153,891.8710391225242,935.5884693078365,2.620274039870289,0.3651296318390057
"2,3-dichloropentane",CCC(Cl)C(C)Cl,5.843044541989709,5.843044541989709,0,0,0,0,0,0,0,0,0,140.01595568,2.631100000000001,1.0,0,0,0,0,0,0,0,0.0,0.23336105971803353,0.9110790610600995,0.00295583595974976,0.4122316636284111,0.6956418207230105,235.34520528057422,397.14554107465204,570.9052119119026,2.06545904119507,0.4260653970990296
2-chloro-2-methylbutane,CCC(C)(C)Cl,5.809142990314028,5.809142990314028,0,0,0,0,0,0,0,0,0,106.05492803199999,2.4138,1.0,0,0,0,0,0,0,0,0.0,0.19002025295806105,0.8916394757259795,0.007343513800140897,0.4527461157504286,0.9483049971135914,129.13504664420955,270.48141502489455,285.22618339898435,1.792296868853053,0.6236459481366227
1-chlorohexane,CCCCCCCl,7.900779223202432,7.900779223202432,0,0,0,0,0,0,0,0,0,120.07057809599999,2.805500000000001,1.0,0,0,0,0,0,0,0,0.0,0.7367882462194352,0.995255046798339,0.011656507339272476,0.09730052323824362,0.9460082630779165,81.15709410576842,789.0531219802604,834.086923736808,2.6579242343441836,0.21595008362241236
2-chlorohexane,CCCCC(C)Cl,7.600902459542082,7.600902459542082,0,0,0,0,0,0,0,0,0,120.07057809599999,2.8039000000000014,1.0,0,0,0,0,0,0,0,0.0,0.5855902853797799,0.9860767080692027,0.00900464038538462,0.16629108756456043,0.9480782150238634,105.28773770495972,600.2787755445082,633.1532209390541,2.3556717409416787,0.373689118730179
3-chlorohexane,CCCC(Cl)CC,7.600902459542082,7.600902459542082,0,0,0,0,0,0,0,0,0,120.07057809599999,2.8039000000000014,1.0,0,0,0,0,0,0,0,0.0,0.2658522602595308,0.9287658505173889,0.004032958407697011,0.37066695956439266,0.7670291741161945,190.19020197488237,393.56470756720785,513.1026574324122,2.132284044805621,0.38703803497668354
1-chloroheptane,CCCCCCCCl,8.294049640102028,8.294049640102028,0,0,0,0,0,0,0,0,0,134.08622816,3.1956000000000016,1.0,0,0,0,0,0,0,0,0.0,0.7719096189374124,0.9965494303696978,0.00991570210331202,0.0830014025774928,0.9517017353549587,95.97925849719442,1100.5070279936622,1156.3570676722609,2.9558223611264522,0.20514911785037157
2-chloroheptane,CCCCCC(C)Cl,7.849363818840582,7.849363818840582,0,0,0,0,0,0,0,0,0,134.08622816,3.1940000000000017,1.0,0,0,0,0,0,0,0,0.0,0.6588441971512512,0.9914454247766606,0.006921709888877076,0.13052191267916252,0.908309553551077,131.22618083296092,913.2105964428503,1005.3957848099388,2.7589321314729878,0.17123254921632983
3-chloroheptane,CCCCC(Cl)CC,7.929406526514119,7.929406526514119,0,0,0,0,0,0,0,0,0,134.08622816,3.1940000000000017,1.0,0,0,0,0,0,0,0,0.0,0.5217374476253596,0.9803366885974452,0.004756750037423033,0.1973321489007704,0.8410866389637036,176.81960000979194,753.6562283620972,896.0506485879638,2.6043227775078432,0.20143109640146192
4-chloroheptane,CCCC(Cl)CCC,7.929406526514119,7.929406526514119,0,0,0,0,0,0,0,0,0,134.08622816,3.1940000000000017,1.0,0,0,0,0,0,0,0,0.0,0.21928338647892343,0.910421194854062,0.0029233188948550805,0.41368254490672185,0.7736817300240194,264.65868345245093,494.97275290051624,639.7627521657381,2.279564349261436,0.42309700271820705
1-chlorooctane,CCCCCCCCCl,8.411657706376268,8.411657706376268,0,0,0,0,0,0,0,0,0,148.101878224,3.5857000000000028,1.0,0,0,0,0,0,0,0,0.0,0.7441541763171015,0.9955617795124789,0.006277626925081213,0.09411027135199668,0.9348066575688979,148.9108334606559,1479.1460751664401,1582.3016055674836,3.285790539126669,0.16572247522225472
2-chlorooctane,CCCCCCC(C)Cl,8.2170885989659,8.2170885989659,0,0,0,0,0,0,0,0,0,148.101878224,3.584100000000003,1.0,0,0,0,0,0,0,0,0.0,0.6527822447031074,0.9909589724134029,0.005715982504356794,0.13416525255584108,0.9500210016301539,166.20432286243633,1176.8889058313703,1238.803040997968,2.946676791446841,0.19334586064688877
"1,8-dichlorooctane",ClCCCCCCCCCl,4.892852258439873,4.892852258439873,0,0,0,0,0,0,0,0,0,182.062905872,3.8046000000000033,1.0,0,0,0,0,0,0,0,0.0,0.5491862376553973,0.9831585101019074,0.002269760035028543,0.18275487411885336,0.8713572259870535,383.89839125707215,1830.3896893557373,2100.6191660169156,3.432420388299657,0.20505547532813292
1-chlorononane,CCCCCCCCCCl,8.740336742730447,8.740336742730447,0,0,0,0,0,0,0,0,0,162.117528288,3.975800000000003,1.0,0,0,0,0,0,0,0,0.0,0.6290807794125554,0.9893420668732188,0.003958732565669016,0.1456100089795592,0.9587886721679236,242.19586856731522,1594.7712444740769,1663.318821725468,3.279726648626425,0.23136807669039194
2-chlorononane,CCCCCCCC(C)Cl,8.2170885989659,8.2170885989659,0,0,0,0,0,0,0,0,0,162.117528288,3.9742000000000033,1.0,0,0,0,0,0,0,0,0.0,0.7654918131672889,0.9962885928544086,0.00596101643662433,0.08607577910296425,0.9739804205361703,163.39166833227634,1848.8393307949336,1898.2304898666841,3.466569357525941,0.14986071758560854
1-chlorodecane,CCCCCCCCCCCl,8.740336742730447,8.740336742730447,0,0,0,0,0,0,0,0,0,176.133178352,4.365900000000004,1.0,0,0,0,0,0,0,0,0.0,0.7540087570672591,0.995934695096332,0.004271420802891143,0.0900782054848801,0.9349231671114823,218.87873151684622,2271.745932121419,2429.8744667330843,3.7310684309556588,0.12649580101459773
"1,10-dichlorodecane",ClCCCCCCCCCCCl,6.214608098422191,6.214608098422191,0,0,0,0,0,0,0,0,0,210.09420599999999,4.584800000000004,1.0,0,0,0,0,0,0,0,0.0,0.3760916613001374,0.9585705614974978,0.0012912309225585313,0.28485518887738714,0.8883677202112744,688.0006547945763,2145.6431094425498,2415.2646034147506,3.525309229901626,0.341593445592026
1-chloroundecane,CCCCCCCCCCCCl,8.679712120914012,8.679712120914012,0,0,0,0,0,0,0,0,0,190.148828416,4.756000000000005,1.0,0,0,0,0,0,0,0,0.0,0.5049445037461049,0.9785335239102886,0.0020200082940619174,0.2060877060469951,0.8768234790021546,434.0692469331407,1846.796757187308,2106.235521075468,3.3910364997976594,0.22582225216233331
1-chlorododecane,CCCCCCCCCCCCCl,8.377431249041079,8.377431249041079,0,0,0,0,0,0,0,0,0,204.16447847999999,5.146100000000005,1.0,0,0,0,0,0,0,0,0.0,0.851887164442784,0.9986282970253801,0.004530056582038222,0.05235956818184335,0.984550832508752,217.33742497003652,4086.7361997030243,4150.863586483937,4.543506192578978,0.09649339023587383
"1,12-dichlorododecane",ClCCCCCCCCCCCCCl,6.502290170873972,6.502290170873972,0,0,0,0,0,0,0,0,0,238.12550612799998,5.365000000000005,1.0,0,0,0,0,0,0,0,0.0,0.8181815270713938,0.9978934712738855,0.002508518114615234,0.06487387755449087,0.9601342639265436,382.74958364166037,5664.699006920038,5899.902982061917,4.99704204872914,0.12565769678131913
1-chlorotridecane,CCCCCCCCCCCCCCl,8.145629634983754,8.145629634983754,0,0,0,0,0,0,0,0,0,218.18012854399998,5.536200000000005,1.0,0,0,0,0,0,0,0,0.0,0.9239644641181477,0.9996604568268772,0.006835757461191994,0.02605707306431523,0.986749333447207,144.3511328553107,5466.399997258107,5539.806120933721,5.0477486376233385,0.07827513733326198
1-chlorotetradecane,CCCCCCCCCCCCCCCl,7.849363818840582,7.849363818840582,0,0,0,0,0,0,0,0,0,232.19577860799998,5.926300000000006,1.0,0,0,0,0,0,0,0,0.0,0.835673422641555,0.9982928574914138,0.0030944664435994733,0.05840694035495684,0.9781751794755853,316.10463299701354,5293.9891087562555,5412.107381005562,4.865094776556391,0.13633441125301668
chlorocyclohexane,ClC1CCCCC1,5.8781358618009785,5.8781358618009785,0,0,0,0,0,0,0,0,0,118.05492803199999,2.557900000000001,1.0,1,0,0,0,0,0,0,0.0,0.14164958867627775,0.8642392296985707,0.005329005711043161,0.5030810609136673,0.8727474314697631,163.77303361885896,284.1142422958328,325.5400497912278,1.8056750514330624,0.5338601770464763
"$\alpha$-1,2,3,4,5,6-hexachlorocyclohexane",ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,-0.2560271681567837,-0.2560271681567837,1,0,0,0,0,0,0,0,0,287.86006627200015,3.644400000000001,1.0,1,0,0,0,0,0,0,0.0,0.11238149292909183,0.8344175285835373,0.0007992036526538143,0.551132822459833,0.7684209070833352,961.4832271245723,1340.5549142127575,1744.5580955118057,2.6375994519192396,0.540577491691824
"$\beta$-1,2,3,4,5,6-hexachlorocyclohexane",ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,-2.6163188741508305,-2.6163188741508305,1,1,1,1,0,0,0,0,0,287.86006627200015,3.644400000000001,1.0,1,0,0,0,0,0,0,0.0,0.023480501805247793,0.6345420533294732,0.0009086167462868793,0.7728883377024239,0.9577555874030368,1054.080932711142,1306.2066713028817,1363.820465766922,2.5303176499007973,0.6552199424864663
"$\gamma$-1,2,3,4,5,6-hexachlorocyclohexane",ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,-1.6359386844495885,-1.6359386844495885,1,1,1,0,0,0,0,0,0,287.86006627200015,3.644400000000001,1.0,1,0,0,0,0,0,0,0.0,0.09101212951513656,0.8058641817540404,0.0007236613119448058,0.5921004311482054,0.761167574269401,1051.828475152,1352.165421373477,1776.4359217105898,2.6808614865273026,0.4995598624385139
"$\delta$-1,2,3,4,5,6-hexachlorocyclohexane",ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,-3.1097401414737043,-3.1097401414737043,1,0,0,0,0,0,0,0,0,287.86006627200015,3.644400000000001,1.0,1,0,0,0,0,0,0,0.0,0.11238081946234121,0.8344166857254763,0.000799201575880751,0.55113409854854,0.768420142894031,961.4847694052686,1340.552627468686,1744.5568545612095,2.6375988048658736,0.5405778126404509
mirex,ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,5.527766791368372,5.527766791368372,1,1,1,1,0,0,0,0,0,539.62623216,6.222999999999999,1.0,6,0,0,0,0,0,0,0.0,0.014625215009473742,0.5852026817029505,0.00031941570459826274,0.8108870583057021,0.9313809365149507,2915.8896169065083,3349.176650868134,3595.9257051149366,3.0062813102239927,0.7807764819814754
chloroethene,ClC=C,8.301291129355846,8.301291129355846,1,1,1,1,0,0,0,0,0,61.992327775999996,1.3687,0.0,0,0,0,0,0,0,0,0.0,0.739569638079391,0.9953782154647017,0.10210861267955827,0.09603232881850685,0.9039676711817026,8.853001205868633,83.33471635539063,92.18771756123995,1.2145069293393498,9.72300787334239e-13
chloroethene-d3,ClC(=C([2H])[2H])[2H],7.875339305243843,7.875339305243843,0,0,0,0,0,0,0,0,0,65.01115801399999,1.3687,0.0,0,0,0,0,0,0,0,0.0,0.6730784269845705,0.9922239330029835,0.06583159354504495,0.12446552444790074,0.8755344755521033,13.299609327442804,93.55415107277035,106.85376040021272,1.2770764364779774,1.5781174352679377e-14
"1,1-dichloroethene",ClC(Cl)=C,8.064589985830649,8.064589985830649,1,1,1,0,0,0,0,0,0,95.953355424,1.9352,0.0,0,0,0,0,0,0,0,0.0,0.37885393268042766,0.9561880931737076,0.010876160812634419,0.29275301957935335,0.7072469804206462,65.02726399549596,157.09602644547488,222.12329044097095,1.513688744385865,9.09454799111957e-17
"($Z$)-1,2-dichloroethene",Cl\C=C/Cl,6.234003885786921,6.234003885786921,1,0,0,0,0,0,0,0,0,95.953355424,1.9352,0.0,0,0,0,0,0,0,0,0.0,0.5808158599684011,0.9857992988858364,0.019660967317842268,0.16792778899334512,0.8320722110083577,42.32102101371456,209.69814310130738,252.0191641145928,1.6123388395791252,1.1598424202070573e-11
"($E$)-1,2-dichloroethene",Cl\C=C\Cl,6.704700963099476,6.704700963099476,1,0,0,0,0,0,0,0,0,95.953355424,1.9352,0.0,0,0,0,0,0,0,0,0.0,0.9202314264065986,0.9996262791215038,0.10408780699412905,0.02733682662083116,0.9726631733793076,9.344640851489642,332.4887760664109,341.83341691785307,1.8777889993873258,3.682137561426834e-13
trichloroethene,ClC=C(Cl)Cl,6.93144168385134,6.93144168385134,1,0,0,0,0,0,0,0,0,129.914383072,2.5017000000000005,0.0,0,0,0,0,0,0,0,0.0,0.3887197366156714,0.9585378263508176,0.0052960462246067356,0.284965323249426,0.7150346767505742,135.01292217359185,338.77427633202086,473.78719850561265,1.8989439995354893,5.533469543682777e-16
tetrachloroethene,ClC(Cl)=C(Cl)Cl,7.471203855282008,7.471203855282008,1,1,0,0,0,0,0,0,0,163.87541072,3.0682,0.0,0,0,0,0,0,0,0,0.0,0.2587870021985111,0.8950928681157905,0.001822641502828295,0.445879756715023,0.5541202432869287,304.0204244373176,377.8235477531956,681.8439721891825,2.0277094007244636,2.8529657530580105e-12
3-chloro-1-propene,ClCC=C,6.971666127692968,6.971666127692968,1,0,0,0,0,0,0,0,0,76.00797784,1.4112,0.3333333333333333,0,0,0,0,0,0,0,0.0,0.6676331315817298,0.9917750097724324,0.04074045213868193,0.12799347636067931,0.9655961410639093,23.701164085685306,178.80405494549836,185.17478202480095,1.5915386670611908,0.28992621049640116
"1,1-dichloropropene",CC=C(Cl)Cl,7.462996509601435,7.462996509601435,0,0,0,0,0,0,0,0,0,109.969005488,2.3253000000000004,0.3333333333333333,0,0,0,0,0,0,0,0.0,0.2850576762602251,0.9225715966311028,0.004765609520486263,0.38582593107454255,0.6235075196735362,130.8347897563198,211.43336587247362,339.10315305127114,1.7521535926653202,0.15218307654034013
"1,2-dichloropropene",C\C(Cl)=C\Cl,6.214608098422191,6.214608098422191,0,0,0,0,0,0,0,0,0,109.969005488,2.3253000000000004,0.3333333333333333,0,0,0,0,0,0,0,0.0,0.3772450172630046,0.9563433270933315,0.007020525345069684,0.29224551446353636,0.7168735582470311,102.11109895792501,250.47688749253913,349.40176633802696,1.7784662937096876,0.15330084891756585
"1,3-dichloropropene",ClC\C=C/Cl,5.3673620547972485,5.3673620547972485,1,0,0,0,0,0,0,0,0,109.969005488,1.9777,0.3333333333333333,0,0,0,0,0,0,0,0.0,0.6633959330599641,0.9916552572459753,0.016497050953666742,0.12891800020330127,0.9365225084775781,56.7690862511048,412.3980125042556,440.35034798539397,2.0243507807182413,0.25800185589586955
"{\it cis}-1,3-dichloropropene",ClC\C=C/Cl,5.195055864439611,5.195055864439611,0,0,0,0,0,0,0,0,0,109.969005488,1.9777,0.3333333333333333,0,0,0,0,0,0,0,0.0,0.6633982585282295,0.9916553926677993,0.01649716191212386,0.12891695851544402,0.936522810120898,56.768722711792144,412.39883668720375,440.35108619934863,2.0243521148913834,0.2580004125161005
"{\it trans}-1,3-dichloropropene",ClC/C=C/Cl,4.934663619484975,4.934663619484975,0,0,0,0,0,0,0,0,0,109.969005488,1.9777,0.3333333333333333,0,0,0,0,0,0,0,0.0,0.8130614128201219,0.9977562167833789,0.02710924218758073,0.06695171297374809,0.9675668820543737,35.691402782835254,515.801878292128,533.0917044173302,2.21060957267681,0.26467045566605246
"2,3-dichloropropene",ClCC(Cl)=C,5.815877226086534,5.815877226086534,0,0,0,0,0,0,0,0,0,109.969005488,1.9777,0.3333333333333333,0,0,0,0,0,0,0,0.0,0.34810940258772727,0.9526691094961661,0.007904255131983664,0.30400915744724144,0.7992617697955869,101.11791135909388,265.8462049944279,332.6146890053539,1.775409641810473,0.2990955923650223
3-chloro-2-methyl-1-propene,CC(=C)CCl,6.812445099177812,6.812445099177812,0,0,0,0,0,0,0,0,0,90.023627904,1.8013,0.5,0,0,0,0,0,0,0,0.0,0.5115149175992331,0.9790860697894963,0.014386529393013419,0.20344647439598804,0.8192579614894739,56.94618480307927,229.3164106917234,279.9074546371311,1.768100824286172,0.20631718195340157
($Z$)-1-chloro-2-butene,C\C=C/CCl,6.725433722188183,6.725433722188183,0,0,0,0,0,0,0,0,0,90.023627904,1.8013,0.5,0,0,0,0,0,0,0,0.0,0.5930287913742165,0.9866696493363987,0.019185235600272743,0.16273599195748992,0.9510822799923977,49.573656524649444,289.7246374811776,304.6262595529521,1.8856065297454305,0.26825090424520764
($E$)-1-chloro-2-butene,C/C=C/CCl,5.7763531674910364,5.7763531674910364,0,0,0,0,0,0,0,0,0,90.023627904,1.8013,0.5,0,0,0,0,0,0,0,0.0,0.6304849718239667,0.9896552517956961,0.018719232206901627,0.1434659631870824,0.8759516552263557,46.79420852012293,285.7086342825291,326.1694096675904,1.907077160335866,0.17032306232144256
"1,4-dichloro-2-butene",ClC/C=C/CCl,4.074541934925921,4.074541934925921,0,0,0,0,0,0,0,0,0,123.98465555199999,2.0202,0.5,0,0,0,0,0,0,0,0.0,0.7064677050098853,0.9939463280370266,0.011187902150026881,0.10986672372338846,0.9294871490074693,83.07966377818528,702.8650460179839,756.1858674092714,2.4836708732756585,0.287735340238167
"($Z$)-1,4-dichloro-2-butene",ClC\C=C/CCl,4.155089511015955,4.155089511015955,1,0,0,0,0,0,0,0,0,123.98465555199999,2.0202,0.5,0,0,0,0,0,0,0,0.0,0.5756534634828478,0.9854921117541665,0.00831783329728003,0.16972123517790416,0.9040343969909042,108.68628459848162,578.926612543072,640.3811784928099,2.3047909439943104,0.32829183608804485
"($E$)-1,4-dichloro-2-butene",ClC/C=C/CCl,3.776056147686325,3.776056147686325,0,0,0,0,0,0,0,0,0,123.98465555199999,2.0202,0.5,0,0,0,0,0,0,0,0.0,0.7064652139080827,0.9939462118117387,0.01118780737820732,0.10986777518951768,0.9294859341763192,83.08025896002292,702.8624360315166,756.1840477493303,2.483667785484641,0.2877365695399051
"3,4-dichloro-1-butene",ClCC(Cl)C=C,6.812445099177812,6.812445099177812,0,0,0,0,0,0,0,0,0,123.98465555199999,2.0186,0.5,0,0,0,0,0,0,0,0.0,0.3935450809354845,0.9616536084262172,0.005876214777186147,0.27426690905181383,0.782022389731602,133.0826764140294,379.4611351437787,485.2305255275537,1.997789079688033,0.3955656061645776
1-chloro-2-methylpropene,CC(C)=CCl,7.561681746388801,7.561681746388801,0,0,0,0,0,0,0,0,0,90.023627904,2.1489000000000003,0.5,0,0,0,0,0,0,0,0.0,0.49424958119692447,0.9770169804044756,0.013515797613885253,0.2131614880819714,0.8094881997137277,59.89200362708243,227.44197664209992,280.9700953300294,1.7714298800909154,0.20688245057977503
"2-chloro-1,3-butadiene",ClC(=C)C=C,3.0576076772720784,3.0576076772720784,0,0,0,0,0,0,0,0,0,88.00797784,1.9249,0.0,0,0,0,0,0,0,0,0.0,0.28436905706023,0.9195531517674759,0.00667571414765284,0.39296564872072665,0.6070343512816362,90.93174720416506,140.46697047103666,231.39871767465496,1.6166576916433022,5.9302013179679024e-12
hexachlorobutadiene,ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,7.071266483000683,7.071266483000683,1,0,0,0,0,0,0,0,0,257.81311608,4.7574,0.0,0,0,0,0,0,0,0,0.0,0.16055080623668502,0.8719213630665882,0.001381185892553274,0.4896459298596313,0.9565705847187375,692.571933927309,1353.0061201296057,1414.4341690450717,2.575737892165653,0.508207488593018
hexachlorocyclopentadiene,ClC1=C(Cl)C(Cl)(Cl)C(=C1Cl)Cl,7.644261226885819,7.644261226885819,0,0,0,0,0,0,0,0,0,269.81311608,4.5523,0.2,1,0,0,0,0,0,0,0.0,0.13913387309039782,0.8156140278482686,0.0006406732440470365,0.5785963684444656,0.6075107580416517,948.2380662630729,995.6246839021092,1638.859346477364,2.5626593100719948,0.23254804767094608
chlordane,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,1.9103662865786177,1.9103662865786177,0,0,0,0,0,0,0,0,0,405.79777163200015,5.682800000000001,0.8,3,0,0,0,0,0,0,0.0,0.11870184395387733,0.8418322850573206,0.0005473491937384168,0.5397391998318911,0.9067544234346826,1656.628773382333,2783.1135272766346,3069.3134274818503,3.026921980037169,0.5880384306407604
{\it cis}-chlordane,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,2.638114525486272,2.638114525486272,1,1,0,0,0,0,0,0,0,405.79777163200015,5.682800000000001,0.8,3,0,0,0,0,0,0,0.0,0.06705517512391489,0.7692377337954389,0.0005062935132930068,0.6389626819347569,0.9347187737292201,1846.1993866950277,2700.748064919728,2889.3696594373864,3.012225730603832,0.5955836412132381
{\it trans}-chlordane,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,2.94427348250927,2.94427348250927,1,1,1,0,0,0,0,0,0,405.79777163200015,5.682800000000001,0.8,3,0,0,0,0,0,0,0.0,0.11014981283247761,0.8354281609724968,0.0004999309478283069,0.5495996614392262,0.8701495427329082,1740.539461525288,2755.6960508104057,3166.922368487947,3.057823752989655,0.5643444802978379
{\it cis}-nonachlor,ClC1C(Cl)C2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.3364722366212129,-0.3364722366212129,0,0,0,0,0,0,0,0,0,439.7587992800001,5.9001,0.8,3,0,0,0,0,0,0,0.0,0.045213374577826364,0.7249036091448455,0.0003717214897460691,0.6888503157063783,0.8457028941006882,2275.0982050524062,2793.1425630589797,3302.746842351981,3.069522888164559,0.6777427014771298
{\it trans}-nonachlor,ClC1C(Cl)C2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,2.9520932695004607,2.9520932695004607,1,0,0,0,0,0,0,0,0,439.7587992800001,5.9001,0.8,3,0,0,0,0,0,0,0.0,0.049550742290199824,0.7374058248059528,0.0004039698166855444,0.6754499607981722,0.8842764308850177,2188.9665870095205,2865.72162740227,3240.7531483499406,3.0556406252734183,0.6153124430834886
chlorobenzene,Clc1ccccc1,5.924519027735512,5.924519027735512,0,0,0,0,0,0,0,0,0,112.00797784,2.34,0.0,0,0,0,1,0,0,0,0.0,0.49146245789081994,0.9763276495470606,0.008807525792219375,0.21629683476628078,0.7837031652342429,88.9810809213379,322.4030293340566,411.3841102551791,1.911761201342238,2.3964423651203515e-12
chlorobenzene-d5,Clc1c(c(c(c(c1[2H])[2H])[2H])[2H])[2H],5.626821433520073,5.626821433520073,0,0,0,0,0,0,0,0,0,117.03936156999998,2.34,0.0,0,0,0,1,0,0,0,0.0,0.45525446700910793,0.9711593528407552,0.007076686462388213,0.2384313557188434,0.7615686443054266,107.61655873169988,343.73581650376383,451.3523752245094,1.9591765676712376,3.748307816114535e-11
"1,2-dichlorobenzene",Clc1ccccc1Cl,5.243870998818,5.243870998818,1,0,0,0,0,0,0,0,0,145.969005488,2.9934000000000003,0.0,0,0,0,1,0,0,0,0.0,0.2619840058557688,0.899560293844428,0.0020592466445568274,0.4367966091197665,0.5632033908811246,273.4997249454458,352.6491947928433,626.1489197377311,2.0638315238281364,3.6102108954377075e-12
"1,2-dichlorobenzene-d4",Clc1c(c(c(c(c1Cl)[2H])[2H])[2H])[2H],4.803621124711929,4.803621124711929,0,0,0,0,0,0,0,0,0,149.99411247199998,2.9934000000000003,0.0,0,0,0,1,0,0,0,0.0,0.26353925843976755,0.901480127764033,0.0019625617690394895,0.4328204930990938,0.5671795069054952,288.9995697730739,378.7127367886997,667.7123065587094,2.1026421659167247,1.5734044230006286e-11
"1,3-dichlorobenzene",Clc1cccc(Cl)c1,5.694101396768247,5.694101396768247,0,0,0,0,0,0,0,0,0,145.969005488,2.993400000000001,0.0,0,0,0,1,0,0,0,0.0,0.46678917535053815,0.9729104955836676,0.004308001072909191,0.23118210913291307,0.7688178908680121,178.46279001709476,593.494826801154,771.9576168175346,2.2915648512794022,2.5427117685355367e-12
"1,4-dichlorobenzene",Clc1ccc(Cl)cc1,5.458545436161507,5.458545436161507,1,0,0,0,0,0,0,0,0,145.969005488,2.993400000000001,0.0,0,0,0,1,0,0,0,0.0,0.7187308899017028,0.9945013926318883,0.010038850870772427,0.10472335008599909,0.8952766499141189,89.18118830917876,762.4071941857802,851.5883824948585,2.406856999633189,2.90029942122112e-13
"1,2,3-trichlorobenzene",Clc1cccc(Cl)c1Cl,5.107279882277596,5.107279882277596,1,0,0,0,0,0,0,0,0,179.930033136,3.6468000000000007,0.0,0,0,0,1,0,0,0,0.0,0.31229113824664767,0.9345225946680173,0.0018916406800773293,0.35590380730607074,0.6440961926939571,340.4960569295997,616.2120477319187,956.7081046614918,2.2962144044358284,5.806463799890534e-14
"1,2,4-trichlorobenzene",Clc1ccc(Cl)c(Cl)c1,5.34606990573642,5.34606990573642,1,1,1,0,0,0,0,0,0,179.930033136,3.6468000000000007,0.0,0,0,0,1,0,0,0,0.0,0.43801105434709303,0.9683336819559762,0.0026527779012747083,0.24965952893807627,0.7503404711016265,282.8508450485335,850.0954769399202,1132.9463219434726,2.4987762955482684,1.2662103190239116e-10
"1,3,5-trichlorobenzene",Clc1cc(Cl)cc(Cl)c1,5.919082550696364,5.919082550696364,1,1,1,0,0,0,0,0,0,179.930033136,3.6468000000000007,0.0,0,0,0,1,0,0,0,0.0,0.24999999998404454,0.8660254197634377,0.0008426545441433216,0.49999997232356075,0.500000027697716,593.3629993131258,593.3630650270792,1186.7260643149552,2.557395819754451,1.1372614881974733e-10
"1,2,3,4-tetrachlorobenzene",Clc1ccc(Cl)c(Cl)c1Cl,4.749308406998408,4.749308406998408,1,1,0,0,0,0,0,0,0,213.891060784,4.3002,0.0,0,0,0,1,0,0,0,0.0,0.34342891443319873,0.9462191827474586,0.001497048506577597,0.3235262867229364,0.6764737132776588,451.87160623415303,944.8359405050053,1396.707546738327,2.5435041669036362,1.428876039966628e-12
"1,2,3,5-tetrachlorobenzene",Clc1cc(Cl)c(Cl)c(Cl)c1,5.834382619152242,5.834382619152242,1,0,0,0,0,0,0,0,0,213.891060784,4.3002,0.0,0,0,0,1,0,0,0,0.0,0.2723797506403208,0.9104454368426446,0.0009516101429525922,0.413629189652285,0.5863708103477981,616.1880626119075,873.523200584855,1489.7112631966386,2.62682272180208,1.9798100646820285e-13
"1,2,4,5-tetrachlorobenzene",Clc1cc(Cl)c(Cl)cc1Cl,5.343369443794768,5.343369443794768,1,1,1,1,0,0,0,0,0,213.891060784,4.3002,0.0,0,0,0,1,0,0,0,0.0,0.37324735421275307,0.954780400344946,0.0015360374641785381,0.29731193571255166,0.7026880642913151,457.46805053814734,1081.2123574432107,1538.6804079754083,2.6696475283009358,7.065560485705841e-12
pentachlorobenzene,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,4.218359625024873,4.218359625024873,1,1,1,1,1,0,0,0,0,247.852088432,4.9536,0.0,0,0,0,1,0,0,0,0.0,0.2772597377816669,0.9144599341389119,0.0007940181369499097,0.40467644959233384,0.5953235504184584,749.7606448957149,1102.9803427725972,1852.7409876483168,2.720464719835471,2.163675962289657e-11
hexachlorobenzene,Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,4.4062555021011045,4.4062555021011045,1,1,1,1,1,1,1,1,1,281.81311608,5.606999999999999,0.0,0,0,0,1,0,0,0,0.0,0.24999999957010688,0.8660260795988483,0.0004437187255899763,0.4999988294532791,0.5000011711253958,1126.842619636089,1126.8478970403285,2253.6905153722632,2.8131270430624147,7.833719139337212e-10
(chloromethyl)-benzene,ClCc1ccccc1,3.988702863398502,3.988702863398502,1,0,0,0,0,0,0,0,0,126.023627904,2.4254000000000007,0.14285714285714285,0,0,0,1,0,0,0,0.0,0.4917404185279904,0.9768893379656147,0.0073905524661600115,0.21374569321767137,0.8950816455657673,121.11160155674185,507.1670450366375,566.6154004488217,2.172485380123542,0.11565147535833706
1-chloro-2-methylbenzene,Cc1ccccc1Cl,5.562435816003887,5.562435816003887,1,1,0,0,0,0,0,0,0,126.023627904,2.6484200000000007,0.14285714285714285,0,0,0,1,0,0,0,0.0,0.31248289644885674,0.9356162426521321,0.0036498652371359168,0.3530187622287328,0.653346398201432,179.00562233199574,331.29309578349734,507.07112902971414,2.0046178569833812,0.057821756647995395
1-chloro-3-methylbenzene,Cc1cccc(Cl)c1,7.385791079925137,7.385791079925137,0,0,0,0,0,0,0,0,0,126.023627904,2.6484200000000007,0.14285714285714285,0,0,0,1,0,0,0,0.0,0.41779522527955687,0.9648758080961486,0.004920360025780911,0.2627064425376814,0.7429162004531036,150.98817902765057,426.9844439024969,574.7410591424439,2.133795956384383,0.05733015724328492
1-chloro-4-methylbenzene,Cc1ccc(Cl)cc1,5.819703588626484,5.819703588626484,0,0,0,0,0,0,0,0,0,126.023627904,2.6484200000000007,0.14285714285714285,0,0,0,1,0,0,0,0.0,0.6156570693211222,0.9885766748455934,0.009280035974546075,0.15071880423898687,0.8545700990310331,92.08693817297768,522.1295661897905,610.985063462687,2.199864521836621,0.057058309009569416
"1-methyl-2,4-dichlorobenzene",Cc1ccc(Cl)cc1Cl,5.914503505971854,5.914503505971854,0,0,0,0,0,0,0,0,0,159.984655552,3.301820000000001,0.14285714285714285,0,0,0,1,0,0,0,0.0,0.4230652854448608,0.9657864308208921,0.003090131805131419,0.2593387168207676,0.7441378979394099,240.81105430639155,690.9752386720431,928.558054341031,2.4034048139621933,0.05495661038793815
"1-methyl-2,4,5-trichlorobenzene",Cc1cc(Cl)c(Cl)cc1Cl,5.0206856299497575,5.0206856299497575,0,0,0,0,0,0,0,0,0,193.9456832,3.9552200000000015,0.14285714285714285,0,0,0,1,0,0,0,0.0,0.3858670143562207,0.9580153465420027,0.0019095344622822971,0.28671692623562756,0.7157524226662172,374.83084846279326,935.717648063781,1307.3202666617337,2.5876898118300105,0.052470390544451156
"1-methyl-2,3,6-trichlorobenzene",Cc1c(Cl)ccc(Cl)c1Cl,5.0206856299497575,5.0206856299497575,0,0,0,0,0,0,0,0,0,193.9456832,3.9552200000000006,0.14285714285714285,0,0,0,1,0,0,0,0.0,0.38556094954677833,0.9579535433193767,0.001994911629324533,0.2869233501161091,0.7157166937211628,358.77112710175584,894.9375670818474,1250.4075634017663,2.5308448626339963,0.05286169455792005
pentachloromethylbenzene,Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,4.3428059215206005,4.3428059215206005,0,0,0,0,0,0,0,0,0,261.8677384960001,5.262020000000001,0.14285714285714285,0,0,0,1,0,0,0,0.0,0.25828195075995997,0.895947273538876,0.0006207452841448631,0.4441604248897626,0.5576598017725785,898.37138680934,1127.9384236238382,2022.6281687124856,2.767277833896642,0.0487418413956187
"$\alpha$,$\alpha$-dichloro-$o$-xylene",ClCc1ccccc1CCl,2.302585092994046,2.302585092994046,0,0,0,0,0,0,0,0,0,174.000305616,3.164200000000002,0.25,0,0,0,1,0,0,0,0.0,0.18488991322131929,0.8660754346449279,0.0013124291371740882,0.4999133339936025,0.6129283505192513,467.01824362037837,572.5966927865533,934.1984137321589,2.3743627047162903,0.16329901297667654
octachlorostyrene,ClC(Cl)=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,2.577021938695806,2.577021938695806,0,0,0,0,0,0,0,0,0,375.75082144,7.2961,0.0,0,0,0,1,0,0,0,0.0,0.21791499515282498,0.9102058943412954,0.0005298885224438819,0.41415604535774025,0.7850813372518952,1481.5971737433501,2808.541136774497,3577.3887411532874,3.218673789406535,0.24145998393736018
1-chloronaphthalene,Clc1cccc2ccccc12,4.170431435959997,4.170431435959997,1,1,0,0,0,0,0,0,0,162.023627904,3.4932000000000016,0.0,0,0,0,2,0,0,0,0.0,0.3033856405328885,0.9303781423923243,0.001937163170431821,0.3666012986319171,0.6333987014851109,326.9723021545559,564.9293452564496,891.901647306628,2.3419242303657706,1.63321690343732e-10
2-chloronaphthalene,Clc1ccc2ccccc2c1,3.7577931361872494,3.7577931361872494,0,0,0,0,0,0,0,0,0,162.023627904,3.4932000000000016,0.0,0,0,0,2,0,0,0,0.0,0.5695201604311255,0.9848080794040434,0.004513071170949077,0.17364632659667656,0.8263536734077874,183.10229156745365,871.3530208881766,1054.4553124509232,2.546410676625828,6.948888990316035e-12
"1,2,3,4-tetrachloronaphthalene",Clc1c(Cl)c(Cl)c2ccccc2c1Cl,3.1941832122778293,3.1941832122778293,0,0,0,0,0,0,0,0,0,263.9067108480001,5.453400000000001,0.0,0,0,0,2,0,0,0,0.0,0.25213822216837783,0.8808998035403097,0.000515576983633751,0.4733027953885798,0.5266972046617353,1021.5684977820572,1136.814059402617,2158.382557076075,2.8487933574220468,1.7490169553198238e-10
octachloronaphthalene,Clc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl,4.268697949366879,4.268697949366879,0,0,0,0,0,0,0,0,0,399.75082144,8.067,0.0,0,0,0,2,0,0,0,0.0,0.29328472825798946,0.9250347982033281,0.0003332343755498403,0.37988237931355545,0.620117621010116,1860.9053162265006,3037.7302040402315,4898.635518681183,3.483292152133969,4.3510732068847795e-10
heptachlor,ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,4.698802487885234,4.698802487885234,1,1,0,0,0,0,0,0,0,369.8210939200001,5.2415,0.6,3,0,0,0,0,0,0,0.0,0.07270239739338251,0.7856739972632348,0.0005788650496264769,0.6186407439091047,0.846962471990343,1463.1432188501635,2003.1454599687963,2365.0935268258686,2.7946636463580656,0.5823536639489895
"1,1-dichloro-2,2-bis-(4-chlorophenyl)-ethane",ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,1.0278137083044674,1.0278137083044674,1,1,1,1,1,1,1,0,0,317.95366104000027,5.929000000000003,0.14285714285714285,0,0,0,2,0,0,0,0.0,0.27270023812901323,0.9307036420876337,0.0004982874490046939,0.3657741524558751,0.7567605290249558,1518.722838667821,3142.128800288011,4152.0780746010505,3.7105556855146613,0.38584402654033445
mitotane,ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl,-2.3267539899229615,-2.3267539899229615,1,1,1,1,1,1,0,0,0,317.95366104000027,5.929000000000003,0.14285714285714285,0,0,0,2,0,0,0,0.0,0.18160699208145614,0.8918355773977827,0.0005741358296833972,0.4523597051988199,0.8009490704860166,1395.0515349785674,2470.0812591830495,3083.9429749062597,3.2949006488724306,0.3745593756107927
"1,1-dichloro-2,2-bis-(4-chlorophenyl)-ethene",Clc1ccc(cc1)C(=C(Cl)Cl)c2ccc(Cl)cc2,2.0562249863564457,2.0562249863564457,1,1,1,1,0,0,0,0,0,315.9380109760002,6.187900000000002,0.0,0,0,0,2,0,0,0,0.0,0.3295075421093051,0.9472852774613301,0.0005479796534846356,0.3203913280739834,0.7588377528206216,1384.7918403450321,3279.8401085596906,4322.188895278907,3.7588413825414078,0.47562589057620935
"o,p'-DDE",Clc1ccc(cc1)C(=C(Cl)Cl)c2ccccc2Cl,1.283109978696574,1.283109978696574,1,0,0,0,0,0,0,0,0,315.9380109760002,6.187900000000002,0.0,0,0,0,2,0,0,0,0.0,0.24880707925258788,0.9235306755208097,0.0006837083756926047,0.38352456423556097,0.8553015910777471,1250.9742771709011,2789.80902251788,3261.7839737705876,3.388353716370306,0.45940974932768724
"1,1,1-trichloro-2-(2-chlorophenyl)-2-(4-chlorophenyl)ethane",Clc1ccc(cc1)C(c2ccccc2Cl)C(Cl)(Cl)Cl,1.4493027814116342,1.4493027814116342,1,1,1,1,1,0,0,0,0,351.91468868800024,6.495500000000002,0.14285714285714285,0,0,0,2,0,0,0,0.0,0.17088796374780363,0.885550588526362,0.0004970444098820699,0.4645429529770242,0.8114185637849441,1632.4870527715293,2851.4700121237347,3514.178919967968,3.3587431001034203,0.5104243175884331
"1,1,1-trichloro-2,2-bis-(4-chlorophenyl)-ethane",Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,0.8905368245859376,0.8905368245859376,1,1,0,0,0,0,0,0,0,351.91468868800024,6.495500000000002,0.14285714285714285,0,0,0,2,0,0,0,0.0,0.21845244253833696,0.9054238723109661,0.0003672004714341537,0.424508670641031,0.7082180082310824,1928.695803317017,3217.6895191473627,4543.3602107692695,3.6969074754722286,0.45757533332534844
aldrin,ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,2.5570245934526223,2.5570245934526223,1,1,1,1,0,0,0,0,0,361.8757163360002,5.270200000000002,0.6666666666666666,4,0,0,0,0,0,0,0.0,0.004909929599111009,0.4446334572872602,0.0005770656054614048,0.8957126149947751,0.9935739241935541,1721.769439714088,1909.8817970574662,1922.234219872109,2.758596613564859,0.724411222223981
2-chlorobiphenyl,Clc1ccccc1c2ccccc2,3.99488583450556,3.99488583450556,1,1,0,0,0,0,0,0,0,188.039277968,4.007000000000002,0.0,0,0,0,2,0,0,0,0.0,0.3276441567639,0.9479776455317438,0.002073553318099508,0.31833690262376346,0.814852930610989,392.9741875930315,1005.9033865549412,1234.4600464291143,2.6418114123423067,0.2793819383627566
3-chlorobiphenyl,Clc1cccc(c1)c2ccccc2,3.828817183025818,3.828817183025818,1,0,0,0,0,0,0,0,0,188.039277968,4.007000000000002,0.0,0,0,0,2,0,0,0,0.0,0.5393306549779304,0.9822048034263051,0.002850599161050905,0.18781300308097257,0.8722497162336044,305.98820351579695,1421.0843728025338,1629.2173518138945,2.9824850470105058,0.14686369689415857
4-chlorobiphenyl,Clc1ccc(cc1)c2ccccc2,3.454052183674673,3.454052183674673,1,0,0,0,0,0,0,0,0,188.039277968,4.007000000000002,0.0,0,0,0,2,0,0,0,0.0,0.7383908788456018,0.9953241421608474,0.005329339916389291,0.0965911591801929,0.9433204766141036,177.00512472719467,1728.652601728334,1832.518899550504,3.1475921168166257,0.14138846339599662
"2,2'-dichlorobiphenyl",Clc1ccccc1c2ccccc2Cl,3.727464806153275,3.727464806153275,1,0,0,0,0,0,0,0,0,222.000305616,4.660400000000002,0.0,0,0,0,2,0,0,0,0.0,0.171683100347361,0.8788329278659031,0.0015705027485804132,0.4771296311262217,0.9636002988697177,613.5616761834525,1239.1353962859916,1285.9433498925548,2.6521864520092917,0.3715292265826263
"2,3-dichlorobiphenyl",Clc1cccc(c2ccccc2)c1Cl,3.3285725502683667,3.3285725502683667,0,0,0,0,0,0,0,0,0,222.000305616,4.660400000000003,0.0,0,0,0,2,0,0,0,0.0,0.4274839273843895,0.9680732075792771,0.0019155765482439784,0.2506676380531996,0.8484557106257548,442.92446125608484,1499.2034530153592,1766.9790352517796,2.8831547179682393,0.32343234525529524
"2,3'-dichlorobiphenyl",Clc1cccc(c1)c2ccccc2Cl,3.3483462666359887,3.3483462666359887,0,0,0,0,0,0,0,0,0,222.000305616,4.660400000000002,0.0,0,0,0,2,0,0,0,0.0,0.3706414872487205,0.9569957152526929,0.0017439336787915662,0.29010205271246625,0.9128340073323942,523.4339002873833,1647.0351047344536,1804.3095365691297,2.9846247680305065,0.2859419349594897
"2,4-dichlorobiphenyl",Clc1ccc(c(Cl)c1)c2ccccc2,3.6027997095850095,3.6027997095850095,0,0,0,0,0,0,0,0,0,222.000305616,4.660400000000003,0.0,0,0,0,2,0,0,0,0.0,0.5110144850210899,0.9792155544722055,0.00215181675397311,0.20282233082106885,0.8793161522519111,408.63895618822727,1771.6137723151708,2014.76314039962,3.0661971413389018,0.27451882095723845
"2,4'-dichlorobiphenyl",Clc1ccc(cc1)c2ccccc2Cl,3.681897523015797,3.681897523015797,1,0,0,0,0,0,0,0,0,222.000305616,4.660400000000002,0.0,0,0,0,2,0,0,0,0.0,0.5404315347697368,0.9822817935053669,0.0022700233738326835,0.187409920089305,0.8917748801584415,392.8483250164857,1869.3368408410822,2096.198135238971,3.125330723988662,0.2755619634191311
"2,5-dichlorobiphenyl",Clc1ccc(Cl)c(c1)c2ccccc2,3.44447471183637,3.44447471183637,0,0,0,0,0,0,0,0,0,222.000305616,4.660400000000003,0.0,0,0,0,2,0,0,0,0.0,0.32847903004685985,0.9472728119368202,0.0012578355017587234,0.3204281819149337,0.7665494303870535,609.4194585184257,1457.8934224896093,1901.8909475328626,2.9825310331842845,0.27946315718812853
"2,6-dichlorobiphenyl",Clc1cccc(Cl)c1c2ccccc2,4.143040735226426,4.143040735226426,0,0,0,0,0,0,0,0,0,222.000305616,4.660400000000003,0.0,0,0,0,2,0,0,0,0.0,0.20276330897736594,0.8899474928994204,0.0009351909389237663,0.4560629999046579,0.6587192369661874,704.3687118314605,1017.3621199208736,1544.454849392983,2.7055384209896567,0.3407863125542715
"3,3'-dichlorobiphenyl",Clc1cccc(c1)c2cccc(Cl)c2,3.000464394175603,3.000464394175603,0,0,0,0,0,0,0,0,0,222.000305616,4.660400000000002,0.0,0,0,0,2,0,0,0,0.0,0.5803297821096518,0.9858257045748701,0.0022787434492662637,0.16777270397612673,0.9194012137269644,403.46850542697285,2211.0237529636975,2404.851897030786,3.3539513413095876,0.14852767697671435
"3,4-dichlorobiphenyl",Clc1ccc(cc1Cl)c2ccccc2,2.989395334300693,2.989395334300693,1,0,0,0,0,0,0,0,0,222.000305616,4.660400000000002,0.0,0,0,0,2,0,0,0,0.0,0.5836880649026859,0.9862016727081007,0.002351792570539504,0.16554836377247725,0.8794929997401157,373.9670797320186,1986.7392299303692,2258.959685315787,3.2176481990154886,0.1439167391314504
"3,4'-dichlorobiphenyl",Clc1ccc(cc1)c2cccc(Cl)c2,2.664781709224343,2.664781709224343,0,0,0,0,0,0,0,0,0,222.000305616,4.660400000000002,0.0,0,0,0,2,0,0,0,0.0,0.6799143860831128,0.9926239498334776,0.0028260561823844807,0.12123404726802565,0.9158195935878009,324.06276962798364,2448.017208577601,2673.034324355615,3.4933071340515527,0.14310995304760996
"3,5-dichlorobiphenyl",Clc1cc(Cl)cc(c1)c2ccccc2,3.212664564868922,3.212664564868922,0,0,0,0,0,0,0,0,0,222.000305616,4.660400000000003,0.0,0,0,0,2,0,0,0,0.0,0.3463661355279621,0.9505767593035056,0.0010846925097098916,0.310489653083714,0.7382746010305486,680.6303117442982,1618.385884559052,2192.1191414413643,3.172570938206813,0.14703872670842114
"4,4'-dichlorobiphenyl",Clc1ccc(cc1)c2ccc(Cl)cc2,3.022413267295847,3.022413267295847,1,1,1,0,0,0,0,0,0,222.000305616,4.660400000000002,0.0,0,0,0,2,0,0,0,0.0,0.8319173095989788,0.9982188796807185,0.005444172350050934,0.05965792695837832,0.9650311529912423,177.25947874927465,2867.362777714076,2971.2644704021254,3.6718344786765797,0.13781275519693012
"2,2',3-trichlorobiphenyl",Clc1cccc(c1Cl)c2ccccc2Cl,3.817529878396366,3.817529878396366,1,0,0,0,0,0,0,0,0,255.961333264,5.313800000000002,0.0,0,0,0,2,0,0,0,0.0,0.2924864871524472,0.9347997269536289,0.0014476752450385758,0.35517526728000204,0.9614439325419224,664.129566238665,1797.7697230209558,1869.8643385973696,2.8999407828376036,0.3717582139532344
"2,2',4-trichlorobiphenyl",Clc1ccc(c(Cl)c1)c2ccccc2Cl,3.524999434879884,3.524999434879884,0,0,0,0,0,0,0,0,0,255.961333264,5.313800000000002,0.0,0,0,0,2,0,0,0,0.0,0.37146042645191596,0.9552528508428411,0.001549174940592991,0.29579045109101265,0.9746859029295989,629.1645167953142,2073.2169780396885,2127.0616224244663,3.0620006745812773,0.3622672547630891
"2,2',5-trichlorobiphenyl",Clc1ccc(Cl)c(c1)c2ccccc2Cl,3.946358552152475,3.946358552152475,1,0,0,0,0,0,0,0,0,255.961333264,5.313800000000002,0.0,0,0,0,2,0,0,0,0.0,0.21248461947214262,0.9071048010203817,0.0010720854067715051,0.42090483480921637,0.8893908108910211,829.5895133666137,1752.9598830440048,1970.9669377940072,2.973241622354655,0.36947462862368413
"2,2',6-trichlorobiphenyl",Clc1ccccc1c2c(Cl)cccc2Cl,4.157765776546034,4.157765776546034,1,1,0,0,0,0,0,0,0,255.961333264,5.313800000000001,0.0,0,0,0,2,0,0,0,0.0,0.0900677503227606,0.8105539640593126,0.0008722303012952533,0.5856639576990671,0.8076424482138223,925.9509180252983,1276.905051999206,1581.0276624553385,2.710351644119578,0.3760689479253362
"2,3,3'-trichlorobiphenyl",Clc1cccc(c1)c2cccc(Cl)c2Cl,3.9012581330630347,3.9012581330630347,1,0,0,0,0,0,0,0,0,255.961333264,5.313800000000001,0.0,0,0,0,2,0,0,0,0.0,0.460719585286886,0.9721322972312432,0.0016294676194580234,0.23443292575895974,0.9455483456457645,580.2805372470445,2340.470308204599,2475.25186732379,3.2366283520675987,0.3210283367047058
"2,3,4-trichlorobiphenyl",Clc1ccc(c2ccccc2)c(Cl)c1Cl,4.068693915044325,4.068693915044325,1,1,0,0,0,0,0,0,0,255.961333264,5.313800000000001,0.0,0,0,0,2,0,0,0,0.0,0.4660275519765643,0.9737018316771273,0.0015304315352395277,0.22782612446470477,0.8452966658583483,552.3256979450903,2049.278027433591,2424.3299544458414,3.1236698893089274,0.32876869592072555
"2,3,4'-trichlorobiphenyl",Clc1ccc(cc1)c2cccc(Cl)c2Cl,3.3633252396317666,3.3633252396317666,1,0,0,0,0,0,0,0,0,255.961333264,5.313800000000001,0.0,0,0,0,2,0,0,0,0.0,0.598136004702031,0.9873281127138004,0.0019922248232606505,0.1586921480256819,0.9031418215852536,453.3332839950726,2579.9905854590606,2856.6837719135765,3.381541203228282,0.32143934267293334
"2,3,5-trichlorobiphenyl",Clc1cc(Cl)c(Cl)c(c1)c2ccccc2,3.721949355366209,3.721949355366209,0,0,0,0,0,0,0,0,0,255.961333264,5.313800000000002,0.0,0,0,0,2,0,0,0,0.0,0.2698064192229749,0.9255998283698347,0.0007618065309095268,0.37850357689423847,0.6939739788636885,910.9582954548152,1670.2123611695904,2406.736292770505,3.111830448576206,0.3141775496518555
"2,3,6-trichlorobiphenyl",Clc1ccc(Cl)c(c2ccccc2)c1Cl,3.7249809188799903,3.7249809188799903,1,0,0,0,0,0,0,0,0,255.961333264,5.313800000000002,0.0,0,0,0,2,0,0,0,0.0,0.2796732533696407,0.9308628724438269,0.0009149813479841638,0.3653687352601856,0.717275480240768,783.9236087391614,1538.9635966800547,2145.5683890985238,2.945340286191747,0.332914363426712
"2,3',4-trichlorobiphenyl",Clc1cccc(c1)c2ccc(Cl)cc2Cl,3.490173391952318,3.490173391952318,0,0,0,0,0,0,0,0,0,255.961333264,5.313800000000001,0.0,0,0,0,2,0,0,0,0.0,0.517424722005659,0.9791293687838606,0.0017429336973474017,0.2032379865697327,0.9648097139028001,553.5550292998289,2627.8319248403805,2723.6789669233385,3.3858610354322733,0.295743444384598
"2,3',5-trichlorobiphenyl",Clc1cccc(c1)c2cc(Cl)ccc2Cl,3.5125170840408155,3.5125170840408155,0,0,0,0,0,0,0,0,0,255.961333264,5.313800000000001,0.0,0,0,0,2,0,0,0,0.0,0.3583582929075025,0.9550250356915327,0.0011492367523630398,0.29652517802437367,0.8733149236615574,759.9086279357696,2238.0546226025226,2562.7119862088302,3.285644109029836,0.29634156231117675
"2,3',6-trichlorobiphenyl",Clc1cccc(c1)c2c(Cl)cccc2Cl,3.5186255802079685,3.5186255802079685,0,0,0,0,0,0,0,0,0,255.961333264,5.313800000000001,0.0,0,0,0,2,0,0,0,0.0,0.23106314804132874,0.9165441554048471,0.0009703535844279442,0.39993350846511416,0.8114846273010562,836.2772501937563,1696.847396704266,2091.040716751305,2.9962181649150326,0.36855025180834516
"2,4,4'-trichlorobiphenyl",Clc1ccc(cc1)c2ccc(Cl)cc2Cl,3.5393389757980214,3.5393389757980214,1,0,0,0,0,0,0,0,0,255.961333264,5.313800000000001,0.0,0,0,0,2,0,0,0,0.0,0.6589667201278444,0.9914326159033765,0.0022266572273314,0.13061917211109517,0.9220489544434279,414.0955972592528,2923.12687579872,3170.251277561714,3.554372719355134,0.27055512291911565
"2,4,5-trichlorobiphenyl",Clc1cc(Cl)c(cc1Cl)c2ccccc2,3.7247083638964753,3.7247083638964753,1,1,0,0,0,0,0,0,0,255.961333264,5.313800000000002,0.0,0,0,0,2,0,0,0,0.0,0.41325356717353384,0.9654863820662744,0.0012174589921196877,0.2604535391285288,0.8049653198165644,661.1847503915176,2043.4769127636907,2538.590001901397,3.1904879314612593,0.2745573530834516
"2,4,6-trichlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1)c2ccccc2,4.148333549181788,4.148333549181788,0,0,0,0,0,0,0,0,0,255.961333264,5.313800000000002,0.0,0,0,0,2,0,0,0,0.0,0.34977516356465316,0.9524970481284752,0.0010960486533703464,0.3045478177668344,0.7721016709489947,704.441056129018,1785.9268226269346,2313.072086001111,3.053746189049146,0.3315878014849431
"2,4',5-trichlorobiphenyl",Clc1ccc(cc1)c2cc(Cl)ccc2Cl,3.6557071805245442,3.6557071805245442,1,0,0,0,0,0,0,0,0,255.961333264,5.313800000000001,0.0,0,0,0,2,0,0,0,0.0,0.470002397114912,0.9741672127842836,0.0012424234492991802,0.22582790247465065,0.8305220617552864,668.4694032648555,2458.4144870325445,2960.083302106088,3.4376149939176774,0.27508724939327733
"2,4',6-trichlorobiphenyl",Clc1ccc(cc1)c2c(Cl)cccc2Cl,4.017383521085972,4.017383521085972,0,0,0,0,0,0,0,0,0,255.961333264,5.313800000000001,0.0,0,0,0,2,0,0,0,0.0,0.3724035489260298,0.9576234932889788,0.0011142879071725244,0.2880229940491094,0.7846853808768703,704.203443137051,1918.5209459303894,2444.9556378716784,3.13661595556151,0.3321567024867207
"2,3',4'-trichlorobiphenyl",Clc1ccc(cc1Cl)c2ccccc2Cl,3.550603903200976,3.550603903200976,1,0,0,0,0,0,0,0,0,255.961333264,5.313800000000001,0.0,0,0,0,2,0,0,0,0.0,0.45062963242229737,0.9707946286413813,0.0015791341939225014,0.239912044301745,0.9374182843352488,593.6280070072715,2319.5073406244237,2474.356836627371,3.234074953836931,0.28312275941819437
"2,3',5'-trichlorobiphenyl",Clc1cc(Cl)cc(c1)c2ccccc2Cl,3.8621003379432883,3.8621003379432883,0,0,0,0,0,0,0,0,0,255.961333264,5.313800000000002,0.0,0,0,0,2,0,0,0,0.0,0.24244510160182478,0.9211061681557826,0.0009508669527324075,0.389311478106376,0.8523872004608261,896.4316174953916,1962.7133537344134,2302.6077264807727,3.165594999054792,0.3012916060291406
"3,3',4-trichlorobiphenyl",Clc1cccc(c1)c2ccc(Cl)c(Cl)c2,3.0688235286430317,3.0688235286430317,1,0,0,0,0,0,0,0,0,255.961333264,5.313800000000001,0.0,0,0,0,2,0,0,0,0.0,0.5734748874618899,0.9853309839079268,0.0016537418898549298,0.17065418878842892,0.8944635697227671,540.8725359198778,2834.9188653299707,3169.406738620595,3.5646603346840875,0.1480610841554836
"3,3',5-trichlorobiphenyl",Clc1cccc(c1)c2cc(Cl)cc(Cl)c2,3.2737357833074667,3.2737357833074667,1,0,0,0,0,0,0,0,0,255.961333264,5.313800000000001,0.0,0,0,0,2,0,0,0,0.0,0.40242758281464375,0.9637377460921103,0.0010038946495354538,0.266851188412754,0.8160745033334803,812.9085095842615,2486.006947019575,3046.299004398247,3.5097800989688976,0.15090915597455207
"3,4,4'-trichlorobiphenyl",Clc1ccc(cc1)c2ccc(Cl)c(Cl)c2,3.3667699123692922,3.3667699123692922,1,1,0,0,0,0,0,0,0,255.961333264,5.313800000000001,0.0,0,0,0,2,0,0,0,0.0,0.717653826240008,0.9944655257558573,0.0024460624521473974,0.10506340030251425,0.9233359448861499,377.47848346045026,3317.4202547850045,3592.863760106353,3.761437586043716,0.14008154539863962
"3,4,5-trichlorobiphenyl",Clc1cc(cc(Cl)c1Cl)c2ccccc2,3.2315347288603458,3.2315347288603458,1,1,0,0,0,0,0,0,0,255.961333264,5.313800000000002,0.0,0,0,0,2,0,0,0,0.0,0.4180758949804069,0.9659024807088451,0.001109914762238895,0.2589061562815747,0.7806392136333375,703.33258029531,2120.6486562154823,2716.5540997425996,3.2796886658497995,0.14464737683891843
"3,4',5-trichlorobiphenyl",Clc1ccc(cc1)c2cc(Cl)cc(Cl)c2,3.4742886367511963,3.4742886367511963,1,0,0,0,0,0,0,0,0,255.961333264,5.313800000000001,0.0,0,0,0,2,0,0,0,0.0,0.5198092525027036,0.980085506412556,0.0012229512576899194,0.19857593036429116,0.832662300601867,680.8630314299816,2854.97329462442,3428.7289007329637,3.6770857647737865,0.14306961479058844
"2,2',3,3'-tetrachlorobiphenyl",Clc1cccc(c1Cl)c2cccc(Cl)c2Cl,3.2328984842538855,3.2328984842538855,1,1,1,1,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.38913735369331504,0.9582715807142346,0.0013572919621465645,0.2858593668142469,0.9936612504100114,732.0910151405677,2544.784456866207,2561.0181093568463,3.1617506226869,0.39250528248633887
"2,2',3,4-tetrachlorobiphenyl",Clc1ccc(c(Cl)c1Cl)c2ccccc2Cl,3.4403957327708787,3.4403957327708787,1,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.35970188216738325,0.9540921840786255,0.001203199152017211,0.29951311203364384,0.9327609069684052,775.2340129267832,2414.2782133996093,2588.3141063944554,3.1454426245329876,0.3618064004945202
"2,2',3,4'-tetrachlorobiphenyl",Clc1ccc(c(Cl)c1)c2cccc(Cl)c2Cl,3.677167718112394,3.677167718112394,1,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.45408442851475206,0.9707066706781778,0.0013831476275687783,0.240267683013941,0.9663086834527641,698.630185377456,2809.7512165765515,2907.7159966491186,3.314629565376373,0.3625588171463372
"2,2',3,5-tetrachlorobiphenyl",Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl,4.036253685077396,4.036253685077396,0,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.293830150380354,0.9373675361463366,0.0009862282323840762,0.34834193284608483,0.9137147810878096,926.4739652392884,2430.1781568922183,2659.6682106849644,3.2097041343685335,0.3876653714991282
"2,2',3,5'-tetrachlorobiphenyl",Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl,3.758665788563205,3.758665788563205,1,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.2938295976743171,0.9373673336739117,0.0009862294127126095,0.34834247768691884,0.913715715407567,926.4738037921678,2430.1764173566366,2659.6635872380125,3.20970239397795,0.38766270016720455
"2,2',3,6-tetrachlorobiphenyl",Clc1ccc(Cl)c(c1Cl)c2ccccc2Cl,4.625618062735109,4.625618062735109,1,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.17991300560424234,0.8911952313285214,0.0008187845357676287,0.45361995068262057,0.8260044235961973,1008.8178116625027,1836.9738230911285,2223.9273430200856,2.9463983929041477,0.3673129569153816
"2,2',3,6'-tetrachlorobiphenyl",Clc1ccc(Cl)c(c1Cl)c2ccccc2Cl,4.511872731098998,4.511872731098998,1,1,1,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.17991977047823482,0.8911992299532325,0.0008187991899856539,0.45361209478007236,0.8260104337527372,1008.8070968502175,1836.999491925132,2223.942237120736,2.946407066395786,0.36731188079383403
"2,2',4,4'-tetrachlorobiphenyl",Clc1ccc(c(Cl)c1)c2ccc(Cl)cc2Cl,3.3372564883779683,3.3372564883779683,1,1,1,1,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.5221630550924896,0.9792581170289993,0.0015204733725888665,0.2026167323614188,0.9882170111751939,649.9403600160291,3169.9362265476434,3207.732907550271,3.4689923028133975,0.3533993528841857
"2,2',4,5-tetrachlorobiphenyl",Clc1ccccc1c2cc(Cl)c(Cl)cc2Cl,3.9111145019367766,3.9111145019367766,1,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.31668204868780886,0.9443680605026571,0.001023187119907991,0.32889050807593956,0.9003238807857262,879.9210459829545,2408.746714944689,2675.4224411358937,3.1957413888545863,0.3601545227119765
"2,2',4,5'-tetrachlorobiphenyl",Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl,3.717323926499225,3.717323926499225,1,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.3528831896023666,0.9529961764626519,0.0010188014079465235,0.30298232233509287,0.9163532643267469,899.4424793480908,2720.313996118915,2968.6302237571604,3.3588380675819525,0.3605252891846061
"2,2',4,6-tetrachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1)c2ccccc2Cl,4.471175970490588,4.471175970490588,0,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.24809595015555286,0.9228926198208948,0.0009431265631805536,0.3850574142645812,0.873780662557773,926.4723279673918,2102.371164879173,2406.062819844297,3.050672286762605,0.36591246734798066
"2,2',4,6'-tetrachlorobiphenyl",Clc1ccc(c(Cl)c1)c2c(Cl)cccc2Cl,4.152049987977764,4.152049987977764,0,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.24989172220034944,0.9233624326037915,0.000938094600874867,0.3839294441118167,0.8819243893622031,940.1230841108353,2159.556891495629,2448.6871182430887,3.0823511940861645,0.3666397362719161
"2,2',5,5'-tetrachlorobiphenyl",Clc1ccc(Cl)c(c1)c2cc(Cl)ccc2Cl,3.531070067450827,3.531070067450827,1,1,1,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.20902459737005247,0.9023743653874143,0.0008384810443310547,0.4309530191235019,0.9423686820127334,1123.8998047529635,2457.64139180075,2607.9404363817157,3.255567205493922,0.388440834348348
"2,2',5,6'-tetrachlorobiphenyl",Clc1ccc(Cl)c(c1)c2c(Cl)cccc2Cl,4.230418914042867,4.230418914042867,1,1,1,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.12155707353136294,0.839106040761,0.000840503173533048,0.5439678780575182,0.9564256975730748,1137.9203882749753,2000.7363394781898,2091.8889408294317,2.992767816585425,0.40373955282198254
"2,2',6,6'-tetrachlorobiphenyl",Clc1cccc(Cl)c1c2c(Cl)cccc2Cl,4.7006922521724785,4.7006922521724785,1,1,1,1,1,1,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.02712033757099022,0.6359100784231624,0.0008138070402601159,0.7717631580736719,0.9999847970054571,1228.7738340108651,1592.1402053396234,1592.1644110064753,2.7489722114011266,0.4090553169568705
"2,3,3',4-tetrachlorobiphenyl",Clc1cccc(c1)c2ccc(Cl)c(Cl)c2Cl,3.5439196704179503,3.5439196704179503,1,1,0,0,0,0,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.49315313278111367,0.9767932492343057,0.0013074562602992449,0.21418437909961544,0.9248679020989797,707.3796119858724,3054.530402614869,3302.6666788658563,3.4781042724685793,0.3254584281890537
"2,3,3',4'-tetrachlorobiphenyl",Clc1ccc(cc1Cl)c2cccc(Cl)c2Cl,3.398211380279964,3.398211380279964,1,1,1,0,0,0,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.5321285657528374,0.9807708148576544,0.0014819349714193426,0.19516303113923145,0.9646884328852144,650.9654279642726,3217.7140050530375,3335.495581127077,3.512300399976436,0.31838329390237147
"2,3,3',5-tetrachlorobiphenyl",Clc1cccc(c1)c2cc(Cl)cc(Cl)c2Cl,3.8488168242509273,3.8488168242509273,1,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.30909947277863,0.9430552024841677,0.0007580885436689643,0.332636265412455,0.8081280466742592,1066.0074649896644,2589.827448171019,3204.724126119742,3.4275143268167234,0.3301117743968088
"2,3,3',5'-tetrachlorobiphenyl",Clc1cc(Cl)cc(c1)c2cccc(Cl)c2Cl,4.427733524992039,4.427733524992039,1,1,1,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.3431849862439564,0.9505267735174917,0.0009697281812810706,0.3106426448934967,0.9229283553705067,951.7392328964407,2827.6450107481323,3063.7752045368497,3.423165176246609,0.37777946267308693
"2,3,3',6-tetrachlorobiphenyl",Clc1cccc(c1)c2c(Cl)ccc(Cl)c2Cl,3.3320125470297697,3.3320125470297697,0,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.2937182746357739,0.9387602116087053,0.0008422627941873952,0.3445711321343953,0.8185401480918999,971.8346266044168,2308.6253751267454,2820.4180094383705,3.232181174111455,0.36007725741886065
"2,3,4,4'-tetrachlorobiphenyl",Clc1ccc(cc1)c2ccc(Cl)c(Cl)c2Cl,3.8489547216178566,3.8489547216178566,1,1,1,0,0,0,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.6228762192801734,0.9891484556339597,0.0016301015580724163,0.14691947698297977,0.9003601567931607,552.3337808828489,3384.842770815553,3759.4319842755453,3.6303560827036696,0.32060144510322147
"2,3,4,5-tetrachlorobiphenyl",Clc1cc(c2ccccc2)c(Cl)c(Cl)c1Cl,3.4430086221546525,3.4430086221546525,1,1,0,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.3369895621923798,0.9485552534786886,0.0007939038068950342,0.31661164081249554,0.7433406073514183,936.3106725216886,2198.2695967709924,2957.2844198618477,3.229792709889019,0.3218445423702377
"2,3,4,6-tetrachlorobiphenyl",Clc1cc(Cl)c(c2ccccc2)c(Cl)c1Cl,3.8055052965742013,3.8055052965742013,1,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.3360015690150124,0.9484348462849926,0.0008408064667801992,0.3169721475971703,0.7463536805337135,887.6640582842031,2090.1247696370856,2800.44813089479,3.1455543947559783,0.3239425347167987
"2,3,4',5-tetrachlorobiphenyl",Clc1ccc(cc1)c2cc(Cl)cc(Cl)c2Cl,3.65493084660827,3.65493084660827,1,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.42913926589529416,0.9679617872283721,0.0008708542586171828,0.2510975477093631,0.797090002066186,915.2966689648781,2905.539422475144,3645.1836241121036,3.5755601797063292,0.31018918805854123
"2,3,4',6-tetrachlorobiphenyl",Clc1ccc(cc1)c2c(Cl)ccc(Cl)c2Cl,3.7047759045603064,3.7047759045603064,1,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.413734299304734,0.9654199677060886,0.0009427012552424501,0.2606996086578856,0.7943109275161482,842.590293689449,2567.240822270892,3232.035130498315,3.3724427705123476,0.32463320274089563
"2,3,5,6-tetrachlorobiphenyl",Clc1cc(Cl)c(Cl)c(c2ccccc2)c1Cl,4.307678720101734,4.307678720101734,1,1,0,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.23014001915809448,0.8990409580828386,0.0005266295995948522,0.4378645403426632,0.6273294002216979,1191.2156109423327,1706.6569815458645,2720.511713531572,3.101738972752688,0.32540056223831143
"2,3',4,4'-tetrachlorobiphenyl",Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2,3.895428170238246,3.895428170238246,1,1,1,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.5812907285580652,0.9856823354889417,0.0015188379114100595,0.16861296956362912,0.9512754065961765,626.317923360914,3533.54097698155,3714.5299378916507,3.6720446557017934,0.2776841469407647
"2,3',4,5-tetrachlorobiphenyl",Clc1cccc(c1)c2cc(Cl)c(Cl)cc2Cl,3.134771181996871,3.134771181996871,1,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.42319941306410597,0.9673368953345927,0.0010092798735131516,0.2534942423891154,0.8686240403063935,860.6374337802295,2949.062503051188,3395.0965736694925,3.512451897880126,0.29063982436101865
"2,3',4,5'-tetrachlorobiphenyl",Clc1ccc(c(Cl)c1)c2cc(Cl)cc(Cl)c2,4.040114708124351,4.040114708124351,1,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.4045994072159292,0.96375139105424,0.0009855913322980188,0.26680190449286,0.9063822636769435,919.6329492504868,3124.1868227213745,3446.8755048751814,3.5814640064910557,0.2954627885206617
"2,3',4,6-tetrachlorobiphenyl",Clc1cccc(c1)c2c(Cl)cc(Cl)cc2Cl,3.9132745705372054,3.9132745705372054,0,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.37735761954133995,0.9589699998151509,0.0010219993496292587,0.2835075650746015,0.8769198468796241,858.0434490469454,2654.0220531904247,3026.5275243049045,3.346121290396294,0.35875643261332557
"2,3',4',5-tetrachlorobiphenyl",Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2,3.3218259845444416,3.3218259845444416,1,1,1,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.41110771226257475,0.9651694700861805,0.0009937946719005698,0.26162548425862797,0.8862790630884451,891.813055702434,3021.094224432116,3408.739245068491,3.540820449907552,0.293128106494702
"2,3',4',6-tetrachlorobiphenyl",Clc1ccc(cc1Cl)c2c(Cl)cccc2Cl,3.5704745830749243,3.5704745830749243,0,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.3211752921652577,0.9459659767787159,0.0009778308015962562,0.3242658951803131,0.882407827216637,902.4136136601072,2455.690986675412,2782.943340860148,3.242804519792372,0.3626822893643621
"2,3',5,5'-tetrachlorobiphenyl",Clc1ccc(Cl)c(c1)c2cc(Cl)cc(Cl)c2,4.382827275357368,4.382827275357368,1,1,0,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.25406965631594924,0.9236493130648703,0.000785357370170894,0.383238759097763,0.9169030637073909,1167.497878714594,2793.2518735460535,3046.3982334750463,3.463938482078506,0.30825492507162305
"2,3',5',6-tetrachlorobiphenyl",Clc1cc(Cl)cc(c1)c2c(Cl)cccc2Cl,4.350558014788583,4.350558014788583,1,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.14889655975219962,0.8587110132001828,0.000820430864517483,0.512460140702392,0.9906714401703579,1207.501427622421,2334.3028721626456,2356.283604745115,3.178009171669791,0.39607309273679275
"2,4,4',5-tetrachlorobiphenyl",Clc1ccc(cc1)c2cc(Cl)c(Cl)cc2Cl,3.441270695316858,3.441270695316858,1,1,1,0,0,0,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.5559126862790599,0.9837783048079124,0.0012515679461097956,0.17938853639313282,0.864075433755251,690.3943461008458,3325.478907759782,3848.597909221109,3.6697314844167974,0.26997679624054227
"2,4,4',6-tetrachlorobiphenyl",Clc1ccc(cc1)c2c(Cl)cc(Cl)cc2Cl,3.796467144946453,3.796467144946453,0,0,0,0,0,0,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.5109294044397478,0.9791955361010174,0.0012045523484810535,0.20291895446172903,0.8483040735504535,704.248407817368,2944.1152736452154,3470.589574470683,3.491464224845653,0.3233513303774689
"2,3',4',5'-tetrachlorobiphenyl",Clc1ccccc1c2cc(Cl)c(Cl)c(Cl)c2,3.7132773482977903,3.7132773482977903,1,1,1,0,0,0,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.3301912088875474,0.9483715088041313,0.000954106829746231,0.31716160122022247,0.877073052268998,919.2608468197193,2542.1075995631822,2898.398933802288,3.3000471211769677,0.2997584076098856
"3,3',4,4'-tetrachlorobiphenyl",Clc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2,2.8018522463113236,2.8018522463113236,1,1,1,1,1,1,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.6569414805741511,0.9913110860949628,0.001618659141165577,0.1315383236369736,0.9223689588558116,569.8352021115605,3995.7807546765225,4332.085025533865,3.9033583980482565,0.14215364845897535
"3,3',4,5-tetrachlorobiphenyl",Clc1cccc(c1)c2cc(Cl)c(Cl)c(Cl)c2,3.525235790591866,3.525235790591866,1,1,1,0,0,0,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.47059278809167154,0.9743051899464845,0.0009983526994368167,0.22523187350671459,0.8440465099932444,845.4392024676065,3168.2461151884067,3753.639257644422,3.6469957106171664,0.14844219116517732
"3,3',4,5'-tetrachlorobiphenyl",Clc1cc(Cl)cc(c1)c2ccc(Cl)c(Cl)c2,3.769433534311315,3.769433534311315,1,1,1,0,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.48570599273098586,0.9762573062883332,0.0009772167815692635,0.21661410830933334,0.8569126308330997,876.8910307260857,3468.9291752889108,4048.1713659843954,3.791261932236013,0.1476404166651091
"3,3',5,5'-tetrachlorobiphenyl",Clc1cc(Cl)cc(c1)c2cc(Cl)cc(Cl)c2,4.74767966350424,4.74767966350424,1,1,1,1,0,0,0,0,0,289.92236091200016,5.967200000000002,0.0,0,0,0,2,0,0,0,0.0,0.33321028851509676,0.9492932682704137,0.0006829568549344571,0.3143919382180091,0.808884485254214,1184.3859233711653,3047.2517946821313,3767.227398018951,3.700954215410526,0.1528846522443659
"3,4,4',5-tetrachlorobiphenyl",Clc1ccc(cc1)c2cc(Cl)c(Cl)c(Cl)c2,3.3749852455064007,3.3749852455064007,1,1,1,1,0,0,0,0,0,289.92236091200016,5.967200000000001,0.0,0,0,0,2,0,0,0,0.0,0.5798246162317839,0.9858477430769786,0.0012195243107572602,0.16764315515411748,0.8579685925720351,703.5272564917398,3600.5304811483556,4196.576089521663,3.8152691442655824,0.14058266060063127
"2,2',3,3',4-pentachlorobiphenyl",Clc1cccc(c1Cl)c2ccc(Cl)c(Cl)c2Cl,3.470984456031067,3.470984456031067,1,1,1,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.44732855514511827,0.9696894757935264,0.0011448950024889565,0.24434058307059045,0.9653928658354619,843.2151976702982,3331.554365488965,3450.982997068038,3.417642783959568,0.3835817974543119
"2,2',3,3',5-pentachlorobiphenyl",Clc1cc(Cl)c(Cl)c(c1)c2cccc(Cl)c2Cl,3.6274536018019,3.6274536018019,1,1,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.27691890895296023,0.9333600109948782,0.0007209542714717136,0.3589416246071789,0.8610738594149032,1194.3529478744301,2865.1625552074065,3327.429492696799,3.363703799599028,0.3860775851502414
"2,2',3,3',6-pentachlorobiphenyl",Clc1cccc(c1Cl)c2c(Cl)ccc(Cl)c2Cl,4.300955489003439,4.300955489003439,1,1,1,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.25164012911328937,0.9242877845469432,0.0007815713319482559,0.3816963339322287,0.8718569881144633,1115.518126721906,2548.0262388989363,2922.527746677204,3.1761320772932744,0.38968806341191303
"2,2',3,4,4'-pentachlorobiphenyl",Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl,2.9881492243505656,2.9881492243505656,1,0,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.5093990216069473,0.9782900021449361,0.001207553294482839,0.2072406130642859,0.9587225472271502,793.9380825736093,3672.8628120275685,3830.9965929666996,3.565059059749847,0.3529957814778694
"2,2',3,4,5-pentachlorobiphenyl",Clc1ccccc1c2cc(Cl)c(Cl)c(Cl)c2Cl,4.841321904257491,4.841321904257491,0,0,0,0,0,0,0,0,0,323.8833885600001,6.6206000000000005,0.0,0,0,0,2,0,0,0,0.0,0.26550790654053935,0.9297650305390888,0.0007140863061845646,0.3681534842788362,0.8268108486132009,1157.858428949485,2600.3554253708976,3145.0427020066804,3.2517138455181147,0.35426765506817415
"2,2',3,4,5'-pentachlorobiphenyl",Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2Cl,3.473156131242974,3.473156131242974,1,1,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.3549905961817061,0.9518408958415534,0.0009216045685781514,0.306592415110924,0.9658136577823785,1047.9696940656802,3301.267068542661,3418.120091739806,3.4492283129494568,0.38039403174510406
"2,2',3,4,6-pentachlorobiphenyl",Clc1ccccc1c2c(Cl)cc(Cl)c(Cl)c2Cl,4.782936555668069,4.782936555668069,0,0,0,0,0,0,0,0,0,323.8833885600001,6.6206000000000005,0.0,0,0,0,2,0,0,0,0.0,0.25432177199066686,0.9257775949404062,0.0007514217467966082,0.3780685714342794,0.8340860274392786,1110.010498092552,2448.8791629982225,2936.0031009229447,3.154069839741278,0.3574111081366769
"2,2',3,4,6'-pentachlorobiphenyl",Clc1ccc(c(Cl)c1Cl)c2c(Cl)cccc2Cl,4.33185151018021,4.33185151018021,1,0,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.25509815983632883,0.9222745955065231,0.0008733942850799054,0.38653534182953936,0.9500227600707921,1087.736405309632,2673.427834853592,2814.0671436696716,3.1735170310887506,0.39265047825640237
"2,2',3,4',5-pentachlorobiphenyl",Clc1ccc(c(Cl)c1)c2cc(Cl)cc(Cl)c2Cl,3.637240279387185,3.637240279387185,0,0,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.33557716848060287,0.9498675647435515,0.0007497545792667038,0.31265253788855624,0.8642475020912328,1152.7072004501906,3186.3624884015985,3686.8634050911446,3.5061708981063133,0.35504108742404716
"2,2',3,4',6-pentachlorobiphenyl",Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl,4.016527648973092,4.016527648973092,1,0,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.31020151544378444,0.9432447274067138,0.0008033449890712109,0.33209845561133555,0.8683802325659536,1080.9555600389483,2826.5125138632006,3254.9249831622883,3.3121834929399623,0.3582568783474289
"2,2',3,5,5'-pentachlorobiphenyl",Clc1ccc(Cl)c(c1)c2cc(Cl)cc(Cl)c2Cl,3.9153731173793127,3.9153731173793127,0,0,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.20007055252779263,0.899331576794301,0.0006577702032063632,0.4372673266786308,0.9193024465861153,1397.6042728978728,2938.296435714487,3196.223883256296,3.396597305930043,0.38901066936490614
"2,2',3,5,6-pentachlorobiphenyl",Clc1ccccc1c2c(Cl)c(Cl)cc(Cl)c2Cl,5.144134034725729,5.144134034725729,0,0,0,0,0,0,0,0,0,323.8833885600001,6.6206000000000005,0.0,0,0,0,2,0,0,0,0.0,0.1537042051765234,0.8667744502724191,0.0005101243519394861,0.49870036329939227,0.7207885378729324,1412.9663387613314,2042.2081400570971,2833.297191550398,3.10354371880835,0.35897119676659067
"2,2',3,5,6'-pentachlorobiphenyl",Clc1cc(Cl)c(Cl)c(c1)c2c(Cl)cccc2Cl,4.836187915786371,4.836187915786371,1,0,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.1094927144928578,0.831250608046132,0.0006371239242536664,0.555897856285609,0.9179597919332015,1440.7868814665987,2379.1860518556277,2591.8194595921445,3.133827152711243,0.3968256108623419
"2,2',3,5',6-pentachlorobiphenyl",Clc1ccc(Cl)c(c1)c2c(Cl)ccc(Cl)c2Cl,4.248911638629137,4.248911638629137,1,1,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.18246622011306005,0.8894259901062269,0.000710000113690564,0.4570792142764294,0.9201641457160549,1296.005631510484,2609.039915870743,2835.4070608135203,3.2131414375526655,0.39438329118716586
"2,2',3,6,6'-pentachlorobiphenyl",Clc1ccc(Cl)c(c1Cl)c2c(Cl)cccc2Cl,5.990345799637886,5.990345799637886,1,1,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.10013032971680191,0.8143904501615706,0.0007337797120767118,0.5803173224070036,0.9627617926844583,1312.0583423595772,2176.739506167566,2260.9325823973413,2.967625232688756,0.3996459454418817
"2,2',3,4',5'-pentachlorobiphenyl",Clc1cccc(c1Cl)c2cc(Cl)c(Cl)cc2Cl,3.2646259544664344,3.2646259544664344,1,1,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.3968089514786874,0.9617557635389286,0.0009675634462316953,0.27390847248607075,0.9337055752032408,965.0070792149926,3289.5385885497017,3523.1005103869747,3.4515121324043294,0.37917715035504784
"2,2',3,4',6'-pentachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1)c2cccc(Cl)c2Cl,4.701356132311819,4.701356132311819,1,0,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.33325709520405933,0.9479503931774936,0.0009275973005601556,0.3184180460882129,0.9265960736639817,998.9206233183631,2906.8576320964867,3137.135710711658,3.2844413022171692,0.38822862951106396
"2,2',4,4',5-pentachlorobiphenyl",Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)cc2Cl,3.7811977855897014,3.7811977855897014,1,1,1,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.45476540475133775,0.9715289847081681,0.0010081419995683846,0.2369207290886892,0.9305234678998008,923.0083344391816,3625.1826489241125,3895.853005304831,3.5963384536929857,0.35153582502779396
"2,2',4,4',6-pentachlorobiphenyl",Clc1ccc(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl,4.620399789730445,4.620399789730445,0,0,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.40234365806203226,0.9631395773321387,0.0009749347969536377,0.2690021460443562,0.9176861334461084,941.2794951145315,3211.123602788382,3499.1523634882915,3.4234199598687964,0.35690474517051596
"2,2',4,5,5'-pentachlorobiphenyl",Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)cc2Cl,3.383988276356039,3.383988276356039,1,1,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.3093951919025653,0.9396216168324826,0.0008265170447263362,0.34221516211458436,0.968683602256181,1172.0068066798513,3317.514537778623,3424.7658678764988,3.481698950944597,0.38068535900785605
"2,2',4,5,6'-pentachlorobiphenyl",Clc1cc(Cl)c(cc1Cl)c2c(Cl)cccc2Cl,3.8247285455514324,3.8247285455514324,1,1,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.22183481948197206,0.9051089134312736,0.0008297169011834105,0.42517979117928356,0.9854921543977493,1187.7450646023472,2752.9846593689495,2793.512507515947,3.2116608680413474,0.39508317528295417
"2,2',4,5',6-pentachlorobiphenyl",Clc1ccc(Cl)c(c1)c2c(Cl)cc(Cl)cc2Cl,4.757686041381539,4.757686041381539,0,0,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.25630419135668747,0.9203089538539169,0.0008318830704420455,0.39119231773682517,0.9851904201495856,1184.2895415891512,2982.5501630681515,3027.3844548907596,3.3195353355751993,0.3929338526149632
"2,2',4,6,6'-pentachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl,4.299508800102143,4.299508800102143,1,1,1,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.15966738383287438,0.8658010918764032,0.0008139191580357634,0.5003883185143595,0.9998197713574428,1228.4018154460384,2454.4546241622165,2454.8970669282066,3.0661262601873744,0.39813738126509424
"2,3,3',4,4'-pentachlorobiphenyl",Clc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2Cl,3.062019862889656,3.062019862889656,1,1,1,0,0,0,0,0,0,323.8833885600001,6.6206000000000005,0.0,0,0,0,2,0,0,0,0.0,0.5728458657471668,0.9849232826276804,0.001258038466183876,0.17299169730918967,0.9530859594031855,757.5968342957501,4173.928095318041,4379.382629801535,3.7764289706001746,0.32253914848384396
"2,3,3',4,5-pentachlorobiphenyl",Clc1cccc(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,4.015842687817268,4.015842687817268,0,0,0,0,0,0,0,0,0,323.8833885600001,6.6206000000000005,0.0,0,0,0,2,0,0,0,0.0,0.37774524167193907,0.9592364660441702,0.0007603778526570586,0.282604674786337,0.838831953355357,1103.1777824987262,3274.4708660296255,3903.607692734675,3.5615039247123015,0.33797756897319603
"2,3,3',4',5-pentachlorobiphenyl",Clc1cc(Cl)c(Cl)c(c1)c2ccc(Cl)c(Cl)c2,2.980144490918457,2.980144490918457,1,1,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.40209760800907146,0.9637433436373615,0.000774211162702023,0.26683097195542854,0.866917146538835,1119.7425047622214,3637.9733955654237,4196.448772630724,3.7033763748163224,0.32828870481485245
"2,3,3',4,5'-pentachlorobiphenyl",Clc1cc(Cl)cc(c1)c2ccc(Cl)c(Cl)c2Cl,3.8996766991329603,3.8996766991329603,1,1,1,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.41139110163629733,0.9635494534942678,0.0009152865261717525,0.2675302799140649,0.9674943418722063,1057.0398604236168,3822.670407333844,3951.103631197019,3.6777794299740867,0.3823982609885557
"2,3,3',4,6-pentachlorobiphenyl",Clc1cccc(c1)c2c(Cl)cc(Cl)c(Cl)c2Cl,4.03146895956932,4.03146895956932,0,0,0,0,0,0,0,0,0,323.8833885600001,6.6206000000000005,0.0,0,0,0,2,0,0,0,0.0,0.36688357224735535,0.9570282344186892,0.0008037144450809293,0.2899947560309433,0.8450924359696788,1051.48344806044,3064.195782934702,3625.8705586670794,3.4434935101947897,0.3505381029860996
"2,3,3',4',6-pentachlorobiphenyl",Clc1ccc(cc1Cl)c2c(Cl)ccc(Cl)c2Cl,3.2530281596008894,3.2530281596008894,1,0,0,0,0,0,0,0,0,323.8833885600001,6.6206000000000005,0.0,0,0,0,2,0,0,0,0.0,0.37554356621843415,0.9586498641052268,0.0008318038828460569,0.28458819028735227,0.8724732165091823,1048.8929355847358,3215.632357615942,3685.6516587201154,3.489584432065344,0.3544940515803411
"2,3,3',5,5'-pentachlorobiphenyl",Clc1cc(Cl)cc(c1)c2cc(Cl)cc(Cl)c2Cl,3.908286998008796,3.908286998008796,1,1,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.25289438905893796,0.9225147919266654,0.0006555727652049789,0.3859617321399896,0.9308284402176911,1419.8705157110173,3424.31839064036,3678.7857382607704,3.6131077343678526,0.3689584170731742
"2,3,3',5,6-pentachlorobiphenyl",Clc1cccc(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl,4.291666496960391,4.291666496960391,1,0,0,0,0,0,0,0,0,323.8833885600001,6.6206000000000005,0.0,0,0,0,2,0,0,0,0.0,0.25314791240662693,0.9235622803998205,0.0005616784494728449,0.3834484505415081,0.7529238824356238,1340.4891769343642,2632.1303790249654,3495.8784552169077,3.3822207375492943,0.35214584696793017
"2,3,3',5',6-pentachlorobiphenyl",Clc1cc(Cl)cc(c1)c2c(Cl)ccc(Cl)c2Cl,3.776056147686325,3.776056147686325,0,0,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.223405520556204,0.9086429377311876,0.0007110888991886629,0.417573959570322,0.9521406068790049,1338.9895524531134,3053.126987107185,3206.592561066106,3.41157735160994,0.38718152561956654
"2,3,4,4',5-pentachlorobiphenyl",Clc1ccc(cc1)c2cc(Cl)c(Cl)c(Cl)c2Cl,3.2254939049509797,3.2254939049509797,1,1,0,0,0,0,0,0,0,323.8833885600001,6.6206000000000005,0.0,0,0,0,2,0,0,0,0.0,0.4905935223843971,0.9767291666723726,0.0008734748822425123,0.21447642054895505,0.8258457109771322,945.4716188940665,3640.557219836886,4408.277686069733,3.711668278701048,0.3139707300172165
"2,3,4,4',6-pentachlorobiphenyl",Clc1ccc(cc1)c2c(Cl)cc(Cl)c(Cl)c2Cl,3.710959902006821,3.710959902006821,0,0,0,0,0,0,0,0,0,323.8833885600001,6.6206000000000005,0.0,0,0,0,2,0,0,0,0.0,0.48267898586129493,0.9757488740465979,0.0009168063368311478,0.21889297566801066,0.8243902802824441,899.1978427329258,3386.5406568562585,4107.933751591536,3.5855956871126953,0.31604355438880927
"2,3,4,5,6-pentachlorobiphenyl",Clc1c(Cl)c(Cl)c(c2ccccc2)c(Cl)c1Cl,4.174781175016143,4.174781175016143,1,1,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.2830688887545512,0.9293906759100472,0.0005636114281572661,0.36909750951674763,0.6847908890559261,1215.0053296379344,2254.2134759451606,3291.827493576746,3.2180461510099656,0.316547388017399
"2,3,4',5,6-pentachlorobiphenyl",Clc1ccc(cc1)c2c(Cl)c(Cl)cc(Cl)c2Cl,5.05710429192589,5.05710429192589,1,1,0,0,0,0,0,0,0,323.8833885600001,6.6206000000000005,0.0,0,0,0,2,0,0,0,0.0,0.35861294970668417,0.9535607103486078,0.0006244368015489232,0.3012008826007295,0.7437662183839249,1191.099269836441,2941.2244479391115,3954.5012602614333,3.519446235255589,0.31744514110157407
"2,3',4,4',5-pentachlorobiphenyl",Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)cc2Cl,3.564812791668673,3.564812791668673,1,1,1,0,0,0,0,0,0,323.8833885600001,6.6206000000000005,0.0,0,0,0,2,0,0,0,0.0,0.5095995732851243,0.9788841673565103,0.0010018705387547047,0.20441572077203762,0.9115577527470318,909.8558321517977,4057.3500636235135,4451.007137393605,3.7981277488042875,0.28802056168854373
"2,3',4,4',6-pentachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1)c2ccc(Cl)c(Cl)c2,3.84099193360791,3.84099193360791,1,0,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.46642097776057684,0.9733656125336031,0.0010121533783983444,0.22925833537100376,0.9186386565144762,907.6081512153346,3636.78786782073,3958.88834203813,3.608931712731667,0.35320970344735225
"2,3',4,5,5'-pentachlorobiphenyl",Clc1cc(Cl)cc(c1)c2cc(Cl)c(Cl)cc2Cl,3.336816449853643,3.336816449853643,1,1,1,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.3641616660384355,0.9549849575434534,0.0007854104742528198,0.29665422779007994,0.9362136248532196,1192.005525192241,3761.8604727082593,4018.164629144387,3.70706914704476,0.3027892375292042
"2,3',4,5',6-pentachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1)c2cc(Cl)cc(Cl)c2,4.208673928223261,4.208673928223261,1,0,0,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.306740017293063,0.9373788547363914,0.0008228917964164535,0.34831147367419746,0.9936521947322617,1207.5125782751015,3444.754520754537,3466.7608434988883,3.526446757442022,0.3856814716518967
"2,3,3',4',5'-pentachlorobiphenyl",Clc1cccc(c2cc(Cl)c(Cl)c(Cl)c2)c1Cl,3.0381010612597468,3.0381010612597468,1,1,1,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.4241560815088201,0.9666339465934236,0.0009530794621230879,0.2561616936491915,0.9346135794136616,980.6250334381443,3577.8396820697253,3828.148617650426,3.584087661251412,0.3821348564724629
"2,3',4,4',5'-pentachlorobiphenyl",Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2,3.6286037516715735,3.6286037516715735,1,1,1,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.4802773658747115,0.9752061194407325,0.0009768288841200243,0.22129849661791134,0.9205443435700477,942.3803478122163,3920.0578039529996,4258.4127873191455,3.7376875355198074,0.2937100096772693
"2,3',4',5,5'-pentachlorobiphenyl",Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2,3.122331394007187,3.122331394007187,1,1,1,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.33468121493675146,0.9480777121735599,0.0007761822316963714,0.31803875814081,0.9336016689228547,1202.8124721206743,3530.851830568106,3781.968207749495,3.6115511394891753,0.30707830982029394
"2,3',4',5',6-pentachlorobiphenyl",Clc1cccc(Cl)c1c2cc(Cl)c(Cl)c(Cl)c2,4.388954407819102,4.388954407819102,1,1,1,0,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.23794047773876079,0.9113200086169009,0.0008127936988262316,0.4116987270984595,0.9996158464402487,1229.8518650966537,2986.114195176267,2987.261762416208,3.3216119064350016,0.3917395582245378
"3,3',4,4',5-pentachlorobiphenyl",Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2,3.1996355645841685,3.1996355645841685,1,1,1,1,1,0,0,0,0,323.8833885600001,6.6206000000000005,0.0,0,0,0,2,0,0,0,0.0,0.552292519568363,0.9834496404011505,0.0009752102040266121,0.1811816900099125,0.8793749347648849,901.7286028529784,4376.5875639314645,4976.93007943377,3.9633128893008953,0.14507390067390116
"3,3',4,5,5'-pentachlorobiphenyl",Clc1cc(Cl)cc(c1)c2cc(Cl)c(Cl)c(Cl)c2,3.816712825623821,3.816712825623821,1,1,1,1,0,0,0,0,0,323.8833885600001,6.620600000000001,0.0,0,0,0,2,0,0,0,0.0,0.41153118357900537,0.9654441124042548,0.0006972482076149404,0.26061017981644646,0.841585018731113,1207.0092250360915,3897.778981527415,4631.473819964419,3.86172585481662,0.15036836822420926
"2,2',3,3',4,4'-hexachlorobiphenyl",Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl,2.3697671086036296,2.3697671086036296,1,1,1,1,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.5089955656251492,0.9778468364356901,0.001047055594433191,0.2093216770253689,0.9808328332228702,936.7533476136293,4389.408937611032,4475.185565707553,3.6850661907029005,0.37669783674906887
"2,2',3,3',4,5-hexachlorobiphenyl",Clc1cccc(c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,3.273048801367459,3.273048801367459,1,1,1,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.35227983295053517,0.9535668206134756,0.0007155666006723059,0.3011815376564569,0.8814284252473475,1231.7908974778968,3604.9205387762017,4089.8619054231026,3.5167765953971952,0.37607393972359604
"2,2',3,3',4,5'-hexachlorobiphenyl",Clc1cc(Cl)c(Cl)c(c1)c2ccc(Cl)c(Cl)c2Cl,2.817487527578719,2.817487527578719,1,1,1,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.35016324649052455,0.9524019198146451,0.0007065916583061611,0.30484517895708685,0.9149919163784314,1294.9373313744552,3886.750626917663,4247.8524207094115,3.614495213634037,0.380348694569625
"2,2',3,3',4,6-hexachlorobiphenyl",Clc1cccc(c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl,3.947143177314088,3.947143177314088,1,1,1,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.33221652264077367,0.9486741790595297,0.0007446379839504244,0.3162551216750922,0.88870925878879,1193.478277960042,3353.7961066637367,3773.78324069064,3.3954055679880284,0.37946392994313066
"2,2',3,3',4,6'-hexachlorobiphenyl",Clc1ccc(c(Cl)c1Cl)c2c(Cl)ccc(Cl)c2Cl,3.38850205082397,3.38850205082397,1,1,1,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.31697005972038084,0.9437588656354752,0.0007481246304783662,0.3306345467951602,0.9231538236833656,1233.9572660414647,3445.291423566162,3732.0881257031647,3.413775078382732,0.38388497775513847
"2,2',3,3',5,5'-hexachlorobiphenyl",Clc1cc(Cl)c(Cl)c(c1)c2cc(Cl)cc(Cl)c2Cl,4.226639932836292,4.226639932836292,1,1,0,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.20629545471807903,0.8958503038692707,0.0006033441955785832,0.4443559756066474,0.9980346961335685,1654.1713725719908,3715.3105028549494,3722.626595295965,3.549234511946014,0.40676612957056085
"2,2',3,3',5,6-hexachlorobiphenyl",Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,3.6460782035018466,3.6460782035018466,1,1,1,1,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.223178018312086,0.9129789696038139,0.0005409027003996879,0.4080066188938095,0.800800080230839,1480.48822762228,2905.7741628679314,3628.588750928086,3.332346259620836,0.38113569716351015
"2,2',3,3',5,6'-hexachlorobiphenyl",Clc1cc(Cl)c(Cl)c(c1)c2c(Cl)ccc(Cl)c2Cl,3.5552271490463276,3.5552271490463276,1,1,1,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.17618542534751583,0.880602309399581,0.0006185853251972742,0.47385606747210157,0.9743941636000079,1575.1976710557462,3239.0920419804684,3324.2112514439555,3.3579529083695756,0.416683571856958
"2,2',3,3',6,6'-hexachlorobiphenyl",Clc1ccc(Cl)c(c1Cl)c2c(Cl)ccc(Cl)c2Cl,4.197796583163937,4.197796583163937,1,1,1,1,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.1547346803175217,0.8678744896183733,0.0006450528761331673,0.49678352455536234,0.9546857001558671,1480.0115393312003,2844.188228524291,2979.188049071997,3.1810066209498653,0.42166115169103147
"2,2',3,4,4',5-hexachlorobiphenyl",Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,3.2582449540674103,3.2582449540674103,1,1,0,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.4088498711131039,0.964818803758299,0.0007461536074378612,0.2629157201736047,0.8820618163148272,1182.1450804796707,3966.0049089001554,4496.289075826633,3.6554502570280243,0.34574376993139533
"2,2',3,4,4',5'-hexachlorobiphenyl",Clc1ccc(c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl,3.0686514166004244,3.0686514166004244,1,1,1,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.45884365712856073,0.9713363024713716,0.0009077439771707579,0.23770946026871553,0.9699012445267207,1068.4744475525947,4359.58541681418,4494.875577710503,3.70785271550142,0.37261539214600525
"2,2',3,4,4',6-hexachlorobiphenyl",Clc1ccc(c(Cl)c1)c2c(Cl)cc(Cl)c(Cl)c2Cl,4.389278977775323,4.389278977775323,0,0,0,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.3934882025098013,0.9620221146295618,0.0007772442435667159,0.27297152042597106,0.8838216998729099,1137.1222201879787,3681.751459058722,4165.7174287394655,3.528186632514352,0.3487662216666639
"2,2',3,4,4',6'-hexachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl,3.843230173951864,3.843230173951864,0,0,0,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.40521462121398094,0.9624760632964564,0.0008866690412726708,0.27136659260372414,0.9651171891517636,1088.4751178032484,3871.1693877881157,4011.0873905276376,3.5254643740989486,0.38246932607809436
"2,2',3,4,5,5'-hexachlorobiphenyl",Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,3.247965727593517,3.247965727593517,1,1,1,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.27631161751973077,0.9310623751999915,0.0006464884455868711,0.36486004643828895,0.9297059468771395,1438.0859444953703,3664.4106905355784,3941.472788083424,3.5398261593727858,0.3794396769343582
"2,2',3,4,5,6-hexachlorobiphenyl",Clc1ccccc1c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,4.895079433614562,4.895079433614562,1,0,0,0,0,0,0,0,0,357.8444162080001,7.274,0.0,0,0,0,2,0,0,0,0.0,0.2183857297885908,0.9096078856383961,0.0005320005114353833,0.4154678018624867,0.7646961629683042,1437.3974207376002,2645.625695592143,3459.7083439292755,3.2327097622010816,0.349196581960162
"2,2',3,4,5,6'-hexachlorobiphenyl",Clc1cc(c(Cl)c(Cl)c1Cl)c2c(Cl)cccc2Cl,4.9447923236835685,4.9447923236835685,0,0,0,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.18915350099501954,0.8928633310558415,0.0006317160659351453,0.45032773849260804,0.926532386980804,1466.6911876132747,3017.6619623117977,3256.941694337467,3.274984102050087,0.3860830630188255
"2,2',3,4,5',6-hexachlorobiphenyl",Clc1ccc(Cl)c(c1)c2c(Cl)cc(Cl)c(Cl)c2Cl,3.9404551967602317,3.9404551967602317,1,0,0,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.2619342481210727,0.9257536547533506,0.0006761544226616755,0.37812718853689203,0.9341735399482476,1381.5979140843035,3413.27535631394,3653.7915176906345,3.421341547414184,0.3838346096725092
"2,2',3,4,6,6'-hexachlorobiphenyl",Clc1cccc(Cl)c1c2c(Cl)cc(Cl)c(Cl)c2Cl,5.817546549472217,5.817546549472217,1,0,0,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.17549761606204953,0.8837023799887413,0.0006650136173711981,0.468049253393523,0.9387970124754864,1411.6959231399733,2831.530881758203,3016.1268561047314,3.1714025359250577,0.3889901247840748
"2,2',3,4',5,5'-hexachlorobiphenyl",Clc1cc(Cl)c(Cl)c(c1)c2cc(Cl)c(Cl)cc2Cl,2.9130090499172168,2.9130090499172168,1,1,1,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.30794196753884395,0.9403683193859943,0.0006639344951317511,0.34015793963269597,0.9444374593034249,1422.4859021913162,3949.4858559267172,4181.839482351412,3.6382347691501344,0.38256379717709044
"2,2',3,4',5,6-hexachlorobiphenyl",Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)cc(Cl)c2Cl,3.9266300986110956,3.9266300986110956,1,1,1,1,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.27842487868243965,0.9339199150770018,0.0005642207953026434,0.3574822963764301,0.8062979130141081,1429.0467840371189,3223.2014039524406,3997.5316219081456,3.4618234683578955,0.3502670894854292
"2,2',3,4',5,6'-hexachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1)c2cc(Cl)cc(Cl)c2Cl,4.279007592968247,4.279007592968247,0,0,0,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.2528315438106477,0.9218347655633259,0.0006539145158005286,0.3875831072154821,0.9426332252101094,1441.5236279869528,3505.901163825647,3719.2633041808967,3.465205342001897,0.38717650364086936
"2,2',3,4',5',6-hexachlorobiphenyl",Clc1ccc(Cl)c(c1Cl)c2cc(Cl)c(Cl)cc2Cl,3.747179693319734,3.747179693319734,1,0,0,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.2786910278419004,0.9310344007384482,0.0007019312927265706,0.3649314245739855,0.946711095220092,1348.7233081498657,3498.88015727338,3695.82671518174,3.440475971041991,0.38784357166905653
"2,2',3,4',6,6'-hexachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl,4.919787113396238,4.919787113396238,0,0,0,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.2234926071545754,0.9083162838291887,0.000699331576217883,0.4182840285389017,0.9570269073543509,1368.4880533067487,3131.077928034562,3271.6717826568297,3.281311722028069,0.38995184393573873
"2,2',3,5,5',6-hexachlorobiphenyl",Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl,3.6497447239989853,3.6497447239989853,1,1,1,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.1614003744679696,0.8794008401318468,0.000507860037161264,0.47608209625588965,0.8475882222575007,1668.9405746417506,2971.282444433056,3505.573067685181,3.3594575583112527,0.38544424497600055
"2,2',3,5,6,6'-hexachlorobiphenyl",Clc1cccc(Cl)c1c2c(Cl)c(Cl)cc(Cl)c2Cl,5.818111840657361,5.818111840657361,1,0,0,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.0856311388960326,0.805568794817751,0.00048474254209310687,0.5925022504732587,0.831371720326286,1715.078929809714,2406.5193325972373,2894.636988196757,3.1178445827255508,0.3906448546914739
"2,2',4,4',5,5'-hexachlorobiphenyl",Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl,3.0085412617050102,3.0085412617050102,1,1,1,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.41087139240615284,0.962995459294082,0.0008167443148169811,0.269517616082845,0.981702168425573,1201.97000531991,4378.105512191637,4459.708507329797,3.729619929716294,0.37349981960164635
"2,2',4,4',5,6'-hexachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1)c2cc(Cl)c(Cl)cc2Cl,4.163963263790815,4.163963263790815,0,0,0,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.3620650612261399,0.9522238600741473,0.0008234835667176471,0.30540091732915736,0.994918305931248,1208.1823440593098,3935.9499687159932,3956.05342192586,3.550810699688216,0.3854957986533464
"2,2',4,4',6,6'-hexachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl,4.599597299815425,4.599597299815425,1,1,1,1,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.3074777726371737,0.9372010967954331,0.0008143341705526456,0.34878948402358306,0.9999970129380309,1227.993432056751,3520.7190016119944,3520.7295182492417,3.3848583047536205,0.3884897906986659
"2,3,3',4,4',5-hexachlorobiphenyl",Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,3.747214793640702,3.747214793640702,1,1,0,0,0,0,0,0,0,357.8444162080001,7.274,0.0,0,0,0,2,0,0,0,0.0,0.46946056447883083,0.9740838060043934,0.0007695869655499347,0.2261873977037521,0.8867493308372972,1152.240579079507,4517.265651557489,5094.1855769906715,3.8617398953374997,0.3353452428970198
"2,3,3',4,4',5'-hexachlorobiphenyl",Clc1ccc(c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1Cl,3.5096332732849804,3.5096332732849804,1,1,1,1,0,0,0,0,0,357.8444162080001,7.274,0.0,0,0,0,2,0,0,0,0.0,0.4893399513285042,0.9756061309475186,0.0008978415416659439,0.21952830627874234,0.969218804952546,1079.498731094756,4765.993451299921,4917.355531017858,3.86158847256021,0.3765507969342688
"2,3,3',4,4',6-hexachlorobiphenyl",Clc1ccc(cc1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl,3.4515439904397938,3.4515439904397938,1,1,1,0,0,0,0,0,0,357.8444162080001,7.274,0.0,0,0,0,2,0,0,0,0.0,0.4547411498541011,0.9720199033336443,0.0008058763997833117,0.23489850472757942,0.8898699218087,1104.2263082129878,4183.158933634675,4700.865633408779,3.720035742913425,0.34526929865291933
"2,3,3',4,5,5'-hexachlorobiphenyl",Clc1cc(Cl)cc(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,3.3125963947443835,3.3125963947443835,1,1,1,1,1,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.33230929275061066,0.9471872995619737,0.0006491339546824443,0.32068086869736406,0.9414383284104234,1450.2990047269584,4257.712897721957,4522.561668920911,3.764890791734249,0.37454349459690434
"2,3,3',4,5,6-hexachlorobiphenyl",Clc1ccc(cc1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,2.9243727440849425,2.9243727440849425,1,1,1,1,0,0,0,0,0,357.8444162080001,7.274,0.0,0,0,0,2,0,0,0,0.0,0.33994147928210433,0.9510019076020988,0.0005887096697760381,0.30918501214834004,0.8201137876952717,1393.070013623636,3695.1206575610126,4505.61947988369,3.6458429070923257,0.3468340547358499
"2,3,3',4,5',6-hexachlorobiphenyl",Clc1cc(Cl)cc(c1)c2c(Cl)cc(Cl)c(Cl)c2Cl,4.114505621961403,4.114505621961403,1,0,0,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.31370580436983525,0.9418532557707888,0.0006773099158657466,0.3360244702309121,0.9484541774556964,1400.3252502857124,3952.52266157132,4167.331174790411,3.63182530881461,0.3770417701292795
"2,3,3',4',5,5'-hexachlorobiphenyl",Clc1cc(Cl)c(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2,3.657110443711942,3.657110443711942,1,1,1,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.3389161703890674,0.9484337775991697,0.00066063125551571,0.3169753452698945,0.9528103660943498,1442.2726114442696,4335.391743947687,4550.109757641308,3.7827335991996622,0.3786944011893738
"2,3,3',4',5,6-hexachlorobiphenyl",Clc1ccc(cc1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,3.1290098978759495,3.1290098978759495,1,1,1,1,0,0,0,0,0,357.8444162080001,7.274,0.0,0,0,0,2,0,0,0,0.0,0.33994000529666946,0.9510015618248697,0.0005887086275771039,0.30918607569982604,0.8201140370188796,1393.0729033038815,3695.116735138278,4505.613327349028,3.6458415418163703,0.3468351433553868
"2,3,3',4',5',6-hexachlorobiphenyl",Clc1ccc(Cl)c(c2cc(Cl)c(Cl)c(Cl)c2)c1Cl,3.479524286684844,3.479524286684844,1,1,0,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.30469926133030617,0.9384857542317078,0.0007001989036681024,0.3453179536371407,0.9635678556070291,1376.134482015363,3839.9363192560486,3985.122891876632,3.5704625174598608,0.3846690082169935
"2,3,3',5,5',6-hexachlorobiphenyl",Clc1cc(Cl)cc(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl,3.504097861554108,3.504097861554108,1,1,1,1,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.20715121690738184,0.9051223600217078,0.0005147933113727368,0.42515116533855835,0.8723043064433661,1694.4748254737387,3476.6403291957763,3985.581984996764,3.5618187575580005,0.37868324654719654
"2,3,4,4',5,6-hexachlorobiphenyl",Clc1ccc(cc1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,4.389278977775322,4.389278977775322,1,1,0,0,0,0,0,0,0,357.8444162080001,7.274,0.0,0,0,0,2,0,0,0,0.0,0.42037266608443974,0.9662703620249026,0.0006422094153245817,0.2575297797775314,0.7801703120964235,1214.822289240519,3680.227915222863,4717.2109194127,3.6493470954683476,0.30896717201107793
"2,3',4,4',5,5'-hexachlorobiphenyl",Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2,3.185894250729949,3.185894250729949,1,1,1,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.4412916792086797,0.969120331830418,0.0007770949855611479,0.24658828527101725,0.9491037154184907,1221.3483976262357,4700.89769566083,4952.98629569483,3.881697292828526,0.3013771875662807
"2,3',4,4',5',6-hexachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2,3.5369049316561094,3.5369049316561094,1,0,0,0,0,0,0,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.38959487991392905,0.9581114485937424,0.0008129216431924455,0.2863956216034044,0.9997418560934179,1229.8133091490909,4292.99803346744,4294.106530902607,3.6879920023493087,0.3822471894939341
"3,3',4,4',5,5'-hexachlorobiphenyl",Clc1cc(cc(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2,3.4603117287666216,3.4603117287666216,1,1,1,1,1,1,1,0,0,357.8444162080001,7.274000000000001,0.0,0,0,0,2,0,0,0,0.0,0.48687656180036726,0.9763970349753508,0.0007064753513479887,0.2159834023515319,0.868661942939558,1229.5714794325231,4945.203838249225,5692.898000705109,4.05494700958063,0.1477552487602733
"2,2',3,3',4,4',5-heptachlorobiphenyl",Clc1ccc(c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,2.2333805275837775,2.2333805275837775,1,1,1,1,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.42438172315451445,0.966868249964743,0.0006975470720131011,0.25527590409224926,0.9246272523314951,1325.541012828062,4801.202639560571,5192.5817971015795,3.7837029813739456,0.3706547199537986
"2,2',3,3',4,4',6-heptachlorobiphenyl",Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl,2.5412788592703057,2.5412788592703057,1,1,0,0,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.40346515430552216,0.9630998922911008,0.000722893858891135,0.2691441945665373,0.9294738594928821,1285.768094528601,4440.325510862395,4777.246251212511,3.644772896498934,0.37396664739761626
"2,2',3,3',4,5,5'-heptachlorobiphenyl",Clc1cc(Cl)c(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,2.8465682281261118,2.8465682281261118,1,1,1,1,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.2866576103170215,0.9309012817093256,0.0005899433066019208,0.3652708634861739,0.993248831348823,1683.634376784349,4578.158414277838,4609.276416727055,3.7080270536067834,0.3995042092900964
"2,2',3,3',4,5,6-heptachlorobiphenyl",Clc1cccc(c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,3.4711045586563447,3.4711045586563447,1,1,1,1,1,1,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.29225851975833445,0.9383677973157079,0.0005493175715438253,0.3456383615296,0.8321135798958472,1514.8133302148701,3646.8658672631122,4382.653949379816,3.474397939724762,0.3710461694735913
"2,2',3,3',4,5,6'-heptachlorobiphenyl",Clc1ccc(Cl)c(c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,3.0693975857858327,3.0693975857858327,1,1,1,1,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.25150999442526517,0.9191819701689438,0.0006021389791304741,0.39383309372923314,0.9746890412528129,1618.711086700157,4006.113204508399,4110.144912842312,3.5089247504568792,0.4075307920972564
"2,2',3,3',4,5',6-heptachlorobiphenyl",Clc1cc(Cl)c(Cl)c(c1)c2c(Cl)cc(Cl)c(Cl)c2Cl,4.258596595708119,4.258596595708119,0,0,0,0,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.26520061893791025,0.9231619704748304,0.0006073594097986868,0.3844112072625204,0.9931557017293453,1635.2026258365424,4224.670822938045,4253.784996231489,3.5765220354860925,0.40595197908143654
"2,2',3,3',4,6,6'-heptachlorobiphenyl",Clc1ccc(Cl)c(c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl,3.860044738221226,3.860044738221226,1,1,0,0,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.2326564917948067,0.9106928831995719,0.0006249617524567466,0.41308409856789574,0.9798708607076823,1567.8893257959794,3719.167763872611,3795.5693071498767,3.389319333717792,0.41069017581126294
"2,2',3,3',4,5',6'-heptachlorobiphenyl",Clc1ccc(c(Cl)c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,3.5053386530501056,3.5053386530501056,1,1,1,1,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.29430820284533277,0.9387660588997762,0.0005477418585921855,0.34455520117650557,0.8626819123133965,1574.9789773793711,3943.3619676024227,4571.049782448518,3.572228527096099,0.3755895220742021
"2,2',3,3',5,5',6-heptachlorobiphenyl",Clc1cc(Cl)c(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl,3.0636452764202833,3.0636452764202833,1,1,1,0,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.16652422518218193,0.878423498433397,0.0004832799926130337,0.47788299551253327,0.9322565828795715,1929.0196100173284,3763.1412852715193,4036.593953188143,3.5078046037633084,0.4076953511425543
"2,2',3,3',5,6,6'-heptachlorobiphenyl",Clc1ccc(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,3.6247096263867884,3.6247096263867884,1,1,1,1,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.13862241616507756,0.8600671227932982,0.0004879571394944476,0.5101808936936559,0.9029657454000515,1850.502169792161,3275.191391456002,3627.149100772317,3.327218519699656,0.4124067344855464
"2,2',3,4,4',5,5'-heptachlorobiphenyl",Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,2.328046414837401,2.328046414837401,1,1,1,1,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.38200824599512284,0.9583896509942236,0.0006509729190036879,0.2854632671065934,0.9495520447405494,1458.6659706118587,4852.040225794631,5109.820206980205,3.800579529871156,0.3733596776053088
"2,2',3,4,4',5,6-heptachlorobiphenyl",Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,4.076275038914164,4.076275038914164,0,0,0,0,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.34891919430280244,0.9531280120798312,0.0005740343080894179,0.302567335627541,0.8336650841468229,1452.2913916444209,4001.5047318635516,4799.894835416685,3.601196967273372,0.3408967876292577
"2,2',3,4,4',5,6'-heptachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,4.251418018613311,4.251418018613311,0,0,0,0,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.33103326824461676,0.946647196746346,0.0006441496223052304,0.32227175627455273,0.946830498541961,1469.8921892611238,4318.5253664468855,4561.033229386939,3.617973784089093,0.37687133175394605
"2,2',3,4,4',5',6-heptachlorobiphenyl",Clc1cc(Cl)c(cc1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl,3.3911490524261767,3.3911490524261767,1,1,0,0,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.36358805529340177,0.9543054895070718,0.0006767656351341783,0.29883278383850026,0.9531339311703957,1408.3663260789292,4492.016289715644,4712.890961923575,3.6637973430328024,0.3776596171204454
"2,2',3,4,4',6,6'-heptachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)c(Cl)c2Cl,4.828391868406452,4.828391868406452,0,0,0,0,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.3115854122333646,0.9410267391547661,0.0006695511848828792,0.33833219798852693,0.9532692279388436,1423.7436202963236,4011.4744909639207,4208.123343745734,3.492372309766909,0.37972577744625885
"2,2',3,4,5,5',6-heptachlorobiphenyl",Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,3.2044229001441256,3.2044229001441256,1,1,1,1,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.2313429563429543,0.9161966670196244,0.000511536910660909,0.40072892002216604,0.8711914749752799,1703.0862423000813,3702.538402662439,4249.970883573555,3.494590534665788,0.375019188579932
"2,2',3,4,5,6,6'-heptachlorobiphenyl",Clc1cccc(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,5.6456915975114965,5.6456915975114965,1,1,0,0,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.1527150966126959,0.8731581515087972,0.0004926396429133661,0.48743701383229043,0.8564024290823089,1738.395278174787,3054.27346854364,3566.3998195526992,3.251514593763834,0.3801324633524694
"2,2',3,4',5,5',6-heptachlorobiphenyl",Clc1cc(Cl)c(cc1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,3.58198436577431,3.58198436577431,1,1,0,0,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.2592450763053792,0.9266908705525695,0.0005236803057000474,0.3758244675836328,0.8872446824171288,1694.2487100619037,3999.774597857952,4508.085173259455,3.5921274101154506,0.37922698192976073
"2,2',3,4',5,6,6'-heptachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)c(Cl)cc(Cl)c2Cl,4.935048825354748,4.935048825354748,0,0,0,0,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.20722330693423538,0.9049414265200222,0.0005125873203305289,0.42553614954302915,0.8789497554478712,1714.731755130234,3541.79793761098,4029.5795244931232,3.4270753830655227,0.38131779756522666
"2,3,3',4,4',5,5'-heptachlorobiphenyl",Clc1cc(cc(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,3.39366056620014,3.39366056620014,1,1,1,0,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.41480337177895943,0.9644855128802466,0.0006490410920868175,0.2641357519233767,0.9564662710828482,1473.6605782656804,5336.296309272264,5579.178765217575,3.958469179562728,0.37226253271733706
"2,3,3',4,4',5,6-heptachlorobiphenyl",Clc1ccc(cc1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,3.256170253363737,3.256170253363737,1,0,0,0,0,0,0,0,0,391.80544385600007,7.9274,0.0,0,0,0,2,0,0,0,0.0,0.4077483091767011,0.9647984609945262,0.0005960282278636067,0.26299036039861556,0.845886692840702,1419.2057578760716,4564.757670854128,5396.417403759498,3.7938937279043254,0.3377083462472153
"2,3,3',4,4',5',6-heptachlorobiphenyl",Clc1cc(Cl)c(c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1Cl,3.3552725548472155,3.3552725548472155,1,0,0,0,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.39428474600075225,0.9604763280229685,0.0006742911012173167,0.27836167715315085,0.961837611927309,1426.4426895014283,4928.861774555131,5124.4219538044335,3.8104172350472463,0.3747679068532155
"2,3,3',4,5,5',6-heptachlorobiphenyl",Clc1cc(Cl)cc(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,4.057700744337191,4.057700744337191,1,1,0,0,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.28259701085182093,0.9345938115806081,0.0005178552252188179,0.3557167515808483,0.8897343870238295,1718.1141440600034,4297.422676915341,4830.006280065519,3.7036711287128465,0.3686712565314895
"2,3,3',4',5,5',6-heptachlorobiphenyl",Clc1cc(Cl)cc(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,3.5458189092054426,3.5458189092054426,1,1,0,0,0,0,0,0,0,391.80544385600007,7.9274000000000004,0.0,0,0,0,2,0,0,0,0.0,0.2825969564846182,0.9345937940555354,0.0005178553690675866,0.35571679762541325,0.889734390149178,1718.1136728410681,4297.420957111981,4830.004330159083,3.703670421664822,0.368671429936231
"2,2',3,3',4,4',5,5'-octachlorobiphenyl",Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,2.3951629937255645,2.3951629937255645,1,1,1,1,0,0,0,0,0,425.76647150400004,8.580799999999998,0.0,0,0,0,2,0,0,0,0.0,0.36423776569903393,0.9525312822026288,0.0005828243821340617,0.3044407272777676,0.9991408154465975,1714.3085397150976,5626.171135556512,5631.009211691265,3.8847301605613587,0.3947052658463954
"2,2',3,3',4,4',5,6-octachlorobiphenyl",Clc1ccc(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,2.562285716206515,2.562285716206515,1,1,1,1,0,0,0,0,0,425.76647150400004,8.580799999999998,0.0,0,0,0,2,0,0,0,0.0,0.3665551319151907,0.9566856370246153,0.0005511405696275592,0.29112298416786997,0.8816995737242914,1599.7725849144294,4845.096000257795,5495.177886717299,3.7270820358931465,0.3657965662930301
"2,2',3,3',4,4',5,6'-octachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,2.765377268768784,2.765377268768784,1,1,1,1,0,0,0,0,0,425.76647150400004,8.580799999999998,0.0,0,0,0,2,0,0,0,0.0,0.3412850503416354,0.9473626123069515,0.0005931375668579639,0.32016258495169075,0.9894959474525307,1668.2402240920296,5155.870856569456,5210.603307515617,3.741828145856607,0.40118726142978245
"2,2',3,3',4,4',6,6'-octachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl,4.426332963852183,4.426332963852183,0,0,0,0,0,0,0,0,0,425.76647150400004,8.580799999999998,0.0,0,0,0,2,0,0,0,0.0,0.31905349425096413,0.9410488671291762,0.0006121172944027339,0.33827064560037406,0.9937131297340248,1623.4031268527194,4768.953567170045,4799.1250437100425,3.608358992775529,0.40417898704791333
"2,2',3,3',4,5,5',6-octachlorobiphenyl",Clc1cc(Cl)c(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,3.0160738408332493,3.0160738408332493,1,1,1,1,1,0,0,0,0,425.76647150400004,8.580799999999998,0.0,0,0,0,2,0,0,0,0.0,0.24202090468813908,0.9176765843011748,0.0004812309269067835,0.3973281850376699,0.9394645884038626,1952.2115805035135,4615.916308029107,4913.347841956966,3.654809957905319,0.396944884393733
"2,2',3,3',4,5,5',6'-octachlorobiphenyl",Clc1cc(c(Cl)c(Cl)c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,3.15543041542217,3.15543041542217,1,1,1,1,1,0,0,0,0,425.76647150400004,8.580799999999998,0.0,0,0,0,2,0,0,0,0.0,0.24326962353700107,0.9175073425218705,0.00048547002227560443,0.3977188409146026,0.9503862785666025,1957.6621314571348,4678.016318079836,4922.226281649755,3.66695430932909,0.4051106402208077
"2,2',3,3',4,5,6,6'-octachlorobiphenyl",Clc1ccc(Cl)c(c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,4.539656054784889,4.539656054784889,0,0,0,0,0,0,0,0,0,425.76647150400004,8.580799999999998,0.0,0,0,0,2,0,0,0,0.0,0.2076778502663058,0.9033057584387902,0.0004859368556328535,0.4289973272309768,0.9182882644966085,1889.7275517426804,4045.0476581335406,4404.98677215588,3.4683364032089794,0.4015134500438547
"2,2',3,3',4,5',6,6'-octachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,3.4431127671259567,3.4431127671259567,1,1,1,1,0,0,0,0,0,425.76647150400004,8.580799999999998,0.0,0,0,0,2,0,0,0,0.0,0.2212115747089185,0.9087450631927478,0.0004902980784731526,0.41735166241768923,0.9359816610332249,1909.0053625092405,4281.267264570024,4574.093107597811,3.5388337948688933,0.4060110386819996
"2,2',3,3',5,5',6,6'-octachlorobiphenyl",Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl,3.525032697287229,3.525032697287229,1,1,1,1,0,0,0,0,0,425.76647150400004,8.580799999999998,0.0,0,0,0,2,0,0,0,0.0,0.1314742000647034,0.8419339798340639,0.0004541853809237422,0.5395805533938136,0.9999953668806205,2201.733937025419,4080.4356685596035,4080.4545737927665,3.4721686968493537,0.43455092909214227
"2,2',3,4,4',5,5',6-octachlorobiphenyl",Clc1cc(Cl)c(cc1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,3.218875824868201,3.218875824868201,0,0,0,0,0,0,0,0,0,425.76647150400004,8.580799999999998,0.0,0,0,0,2,0,0,0,0.0,0.33133353068589494,0.9481420978533152,0.0005240187635421043,0.3178467591124922,0.902786266342261,1722.8128631117672,4893.338527779768,5420.262480958725,3.7420923378909783,0.36916378859563515
"2,2',3,4,4',5,6,6'-octachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,4.236588152999731,4.236588152999731,0,0,0,0,0,0,0,0,0,425.76647150400004,8.580799999999998,0.0,0,0,0,2,0,0,0,0.0,0.28104735782955936,0.9339515396208805,0.0005148295411374707,0.3573996665356399,0.894762962056042,1737.9790601742504,4351.093292690064,4862.8446607712185,3.56952982985245,0.3712298698197454
"2,3,3',4,4',5,5',6-octachlorobiphenyl",Clc1cc(cc(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,3.493399243161295,3.493399243161295,1,1,1,0,0,0,0,0,0,425.76647150400004,8.580799999999998,0.0,0,0,0,2,0,0,0,0.0,0.3636006490647773,0.9554659412928287,0.000524938829987472,0.29510139787776146,0.9136009579737235,1740.3950818336818,5388.068729768059,5897.617206661278,3.8928962636350897,0.36659860024230123
"2,2',3,3',4,4',5,5',6-nonachlorobiphenyl",Clc1cc(c(Cl)c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,3.4326453367947423,3.4326453367947423,1,1,1,1,1,1,0,0,0,459.727499152,9.2342,0.0,0,0,0,2,0,0,0,0.0,0.3183838287922851,0.942881830840456,0.0004820382363349211,0.33312738264956515,0.9549621640045667,1981.092145854291,5679.112979696489,5946.9507732971615,3.828319382064981,0.3946110882264935
"2,2',3,3',4,4',5,6,6'-nonachlorobiphenyl",Clc1cc(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,4.947759691443475,4.947759691443475,1,1,0,0,0,0,0,0,0,459.727499152,9.2342,0.0,0,0,0,2,0,0,0,0.0,0.2941862766269007,0.9362578342752457,0.00048709549231579485,0.3513136316145826,0.9433648160001612,1936.7143216931206,5200.5615077677785,5512.778746421776,3.691226384229626,0.3954654078369491
"2,2',3,3',4,5,5',6,6'-nonachlorobiphenyl",Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,4.64145553240551,4.64145553240551,1,1,0,0,0,0,0,0,0,459.727499152,9.2342,0.0,0,0,0,2,0,0,0,0.0,0.20366529731463634,0.8947185278246437,0.00044728871611305916,0.4466304467535797,0.9952192615737693,2225.0041767702724,4957.9401267858475,4981.756602003173,3.6197218515009713,0.42325584698224183
decachlorobiphenyl,Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,3.9767675065090025,3.9767675065090025,1,1,1,1,0,0,0,0,0,493.6885268,9.887599999999999,0.0,0,0,0,2,0,0,0,0.0,0.27711745241341607,0.9270646299216289,0.00044480292222074877,0.37490154967440914,0.999994722976269,2248.1748051106265,5996.675509587227,5996.707154353188,3.778858310909451,0.4206373532323119
phosgene,ClC(Cl)=O,7.326350456262515,7.326350456262515,0,0,0,0,0,0,0,0,0,97.93261998,1.584,0.0,0,0,0,0,0,1,0,17.07,0.35379555660714396,0.9494252219954256,0.010160862289267863,0.31399322896988857,0.6860067710301135,67.51462144651737,147.50473316826654,215.01935461478345,1.4743666683756707,7.42115599321077e-15
chloral hydrate,OC(O)C(Cl)(Cl)Cl,-7.783224016336037,-7.783224016336037,0,0,0,0,0,0,0,0,0,163.919862376,0.6672999999999998,1.0,0,0,0,0,0,2,2,40.46,0.0246052290207211,0.6484236750038598,0.0025950655826179584,0.761279671142274,0.8754846113026337,337.3651198515861,387.9756441902064,443.1552984271619,1.8794333873447522,0.7230935436047565
"1,3-dichloro-2-propanol",OC(CCl)CCl,-1.7578579175523736,-1.7578579175523736,0,0,0,0,0,0,0,0,0,127.979570172,0.8249,1.0,0,0,0,0,0,1,1,20.23,0.28388928222245563,0.9351184002403964,0.004653665923819611,0.35433540259455026,0.7792867288118995,167.45652600955952,368.28566216262544,472.5932683649236,1.977043541110917,0.519312741893253
trichloroethanal,ClC(Cl)(Cl)C=O,-8.131530710604252,-8.131530710604252,0,0,0,0,0,0,0,0,0,145.909297692,1.5554999999999999,0.5,0,0,0,0,0,1,0,17.07,0.01295252161800926,0.5713840246167388,0.00335621058193064,0.8206828232714378,0.9299101540011907,277.07145642400826,313.947792504689,337.6108876259104,1.7749058716562336,0.6233042614937206
chloro-2-propanone,CC(=O)CCl,0.5447271754416722,0.5447271754416722,0,0,0,0,0,0,0,0,0,92.00289246,0.8142,0.6666666666666666,0,0,0,0,0,1,0,17.07,0.3881676040165871,0.9612515565141803,0.012622231949784698,0.2756727137368979,0.8481596135730146,67.19569224739861,206.74034654267106,243.7516986593392,1.6725896083933514,0.3952947142967988
chloroethanoic acid,OC(=O)CCl,-7.003065458786462,-7.003065458786462,0,0,0,0,0,0,0,0,0,93.982157016,0.3098,0.5,0,0,0,0,0,2,1,37.3,0.5202455123821299,0.9799807816130884,0.016424593894038497,0.19909210850508413,0.8140175957846726,49.5608963628702,202.63707087720505,248.9345094338814,1.6283669005110817,0.241106706400079
dichloroethanoic acid,OC(=O)C(Cl)Cl,-7.090076835776092,-7.090076835776092,0,0,0,0,0,0,0,0,0,127.943184664,0.8747,0.5,0,0,0,0,0,2,1,37.3,0.18186401521059817,0.8689235446805544,0.0032689261733164924,0.49494633395932985,0.629562041852539,192.58986238095923,244.9705325236719,389.11261518058745,1.7904190100203121,0.3489374337184229
trichloroethanoic acid,OC(=O)C(Cl)(Cl)Cl,-6.593044534142437,-6.593044534142437,0,0,0,0,0,0,0,0,0,161.904212312,1.4412,0.5,0,0,0,0,0,2,1,37.3,0.013192358342745398,0.5740719381217485,0.0027039388332159575,0.8188048667790998,0.9160740252716129,338.7924364332128,379.0389671177664,413.764561226788,1.860895338162578,0.4623335100120775
"2,2-dichloro-propanoic acid",CC(Cl)(Cl)C(O)=O,-19.67344371244773,-19.67344371244773,0,0,0,0,0,0,0,0,0,141.958834728,1.2648000000000001,0.6666666666666666,0,0,0,0,0,2,1,37.3,0.06173591263401956,0.7588403959662174,0.0031089980084062995,0.6512766335819474,0.7934357034920286,255.20624373083817,310.9120381249748,391.8553661709508,1.8303782383250258,0.4553558922977561
trichloroacetylchloride,ClC(=O)C(Cl)(Cl)Cl,3.912023005428146,3.912023005428146,0,0,0,0,0,0,0,0,0,179.87032534,2.122,0.5,0,0,0,0,0,1,0,17.07,0.07289256286476627,0.7803382598633072,0.002707293750066186,0.6253576578195119,0.9297345463688711,343.4184215680849,510.56857847492563,549.1552190557821,1.9642623676331514,0.5588641538740873
(chloromethyl)-oxirane,ClCC1CO1,1.2125079169598516,1.2125079169598516,0,0,0,0,0,0,0,0,0,92.00289246,0.624,1.0,0,1,0,0,0,1,0,12.53,0.6119450049684686,0.9883187662786515,0.022881818118270614,0.15240084061921866,0.9206635040724434,40.23559226429277,243.0658598204771,264.0116163454995,1.7197818622635568,0.4867725107611865
methyl chloroethanoate,COC(=O)CCl,3.1941832122778293,3.1941832122778293,0,0,0,0,0,0,0,0,0,107.99780708,0.3981999999999999,0.6666666666666666,0,0,0,0,0,2,0,26.3,0.4198793533608919,0.9668430270211501,0.00949165484931989,0.2553714179397915,0.8522872986627505,89.79333026672583,299.68003274745195,351.61856010016066,1.8478135431695353,0.27082894190544404
kepone,ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,-5.245637108719123,-5.245637108719123,0,0,0,0,0,0,0,0,0,485.68344141999995,4.6182,0.9,6,0,0,0,0,1,0,17.07,0.007078316286576468,0.4982612601061252,0.00034524810801380475,0.8670269411485759,0.9131162227690923,2644.8116631897124,2785.4041451447665,3050.437694226725,2.9398057067821894,0.7601615630968854
(2-chloroethoxy)-ethene,ClCCOC=C,4.467653560570966,4.467653560570966,1,1,1,0,0,0,0,0,0,106.018542524,1.3853,0.5,0,0,0,0,0,1,0,9.23,0.4862580806439683,0.9761964445993435,0.010308216014370968,0.21688822363512675,0.8970215929578839,87.02006163892193,359.9037006359471,401.2207771377973,1.9949827019742898,0.33608044082659133
bis-(2-chloroethoxy)-methane,ClCCOCOCCCl,-2.3065927862911013,-2.3065927862911013,1,1,0,0,0,0,0,0,0,172.00578492,1.4547,1.0,0,0,0,0,0,2,0,18.46,0.7919518832659718,0.9971590453373641,0.007357646651637608,0.07532488501071022,0.9712536874619152,132.00602494898843,1702.111307314503,1752.488900981646,3.2192511040706497,0.19300388339174313
bis-(chloromethyl) ether,ClCOCCl,3.811100435471539,3.811100435471539,1,1,0,0,0,0,0,0,0,113.963920108,1.3956,1.0,0,0,0,0,0,1,0,9.23,0.7511845868641426,0.9958126183683386,0.022022851991320515,0.09141788172121365,0.9506340195182974,43.16579977438682,448.87145679426914,472.18114182545247,2.0478645142618244,0.3634496451103852
"1,5-dichloro-3-oxapentane",ClCCOCCCl,0.8667362635745868,0.8667362635745868,1,1,1,1,1,0,0,0,0,141.995220236,1.4806,1.0,0,0,0,0,0,1,0,9.23,0.7186445263006126,0.9944354331603767,0.010034262952083525,0.10534784893453641,0.9621171807729059,95.88319394930058,875.6787080040702,910.1580613087106,2.564925409131545,0.3092939083417936
bis-(2-chloroisopropyl) ether,CC(CCl)OC(C)CCl,2.547538407384503,2.547538407384503,1,1,1,0,0,0,0,0,0,170.026520364,2.2576,1.0,0,0,0,0,0,1,0,9.23,0.7218378721094005,0.9946020194168006,0.006399297911095791,0.10376330262680522,0.9541038811570955,149.095087369314,1370.9297788269382,1436.8768494729677,2.9398172046511206,0.35212437458898443
"1,2-bis(2-chloroethoxy)ethane",ClCCOCCOCCCl,-2.5649493574615367,-2.5649493574615367,0,0,0,0,0,0,0,0,0,186.021434984,1.4971999999999999,1.0,0,0,0,0,0,2,0,18.46,0.7868119965036054,0.9969940424129178,0.005144662147272418,0.07747825109764156,0.97554796221412,189.62332885772355,2387.594575699465,2447.4394578002507,3.664719999213141,0.14878619219998115
2-hydroxychlorobenzene,Oc1ccccc1Cl,-0.6940552189841803,-0.6940552189841803,1,1,1,0,0,0,0,0,0,128.00289246,2.0456000000000003,0.0,0,0,0,1,0,1,1,20.23,0.31976348824236417,0.937677851545822,0.0037422059445692073,0.3475057506292686,0.6524942494564775,174.3608607119539,327.3887086438608,501.74956931279166,1.9755769504243297,2.580876136589047e-10
3-hydroxychlorobenzene,Oc1cccc(Cl)c1,-2.5330306293206144,-2.5330306293206144,1,0,0,0,0,0,0,0,0,128.00289246,2.0456,0.0,0,0,0,1,0,1,1,20.23,0.4267246055144086,0.9663342677907079,0.005059896809981526,0.25728988105519496,0.7427101189457885,146.78364931882874,423.7154652090544,570.499114527322,2.106579888376964,2.278706881470113e-12
4-hydroxychlorobenzene,Oc1ccc(Cl)cc1,-3.193449050516336,-3.193449050516336,1,1,1,1,0,0,0,0,0,128.00289246,2.0456,0.0,0,0,0,1,0,1,1,20.23,0.6217862078040723,0.9889926180628061,0.009470717421231073,0.14796486548257495,0.8520351345179147,89.96521558206949,518.0522032065028,608.0174187882745,2.1747455805840707,2.5667401986997716e-12
"2,3-dichlorophenol",Oc1cccc(Cl)c1Cl,-1.0647107369924282,-1.0647107369924282,0,0,0,0,0,0,0,0,0,161.963920108,2.699,0.0,0,0,0,1,0,1,1,20.23,0.26327133009391607,0.901159087651205,0.0017104860662668993,0.433488522043719,0.5665114779666954,331.1991188581238,432.83291894556766,764.0320377957345,2.1650004266412695,4.2056986502617015e-11
"2,4-dichlorophenol",Oc1ccc(Cl)cc1Cl,-1.0235133325095631,-1.0235133325095631,1,0,0,0,0,0,0,0,0,161.963920108,2.699,0.0,0,0,0,1,0,1,1,20.23,0.4328503344021849,0.967435089397139,0.003195385884758302,0.2531192363356641,0.7468807636657504,233.73726698496833,689.6902463445106,923.4275133281727,2.3801460465104074,2.771850152505832e-12
"2,5-dichlorophenol",Oc1cc(Cl)ccc1Cl,-0.4700036292457356,-0.4700036292457356,0,0,0,0,0,0,0,0,0,161.963920108,2.699,0.0,0,0,0,1,0,1,1,20.23,0.5566985056608043,0.9836187590353104,0.0046952289994907906,0.1802613016535607,0.8197386983466685,174.5897161641256,793.9471498333521,968.5368659972557,2.437587865955796,2.3230805102603e-13
"2,6-dichlorophenol",Oc1c(Cl)cccc1Cl,-0.9215398508633682,-0.9215398508633682,1,0,0,0,0,0,0,0,0,161.963920108,2.699,0.0,0,0,0,1,0,1,1,20.23,0.3913910993517906,0.9591480214540223,0.003005176470229478,0.2829047064663901,0.7170952938315733,238.62002811995106,604.844300103941,843.4643279725706,2.274759886877839,4.682367287601816e-10
"3,5-dichlorophenol",Oc1cc(Cl)cc(Cl)c1,-3.713572066704308,-3.713572066704308,0,0,0,0,0,0,0,0,0,161.963920108,2.699,0.0,0,0,0,1,0,1,1,20.23,0.29685784985672103,0.9270155596131202,0.0017523904413313798,0.37502286894957965,0.6249771310505655,356.6426272992785,594.3463838462777,950.9890111454182,2.415404942110215,4.4967619314477216e-13
"2,3,4-trichlorophenol",Oc1ccc(Cl)c(Cl)c1Cl,-0.916290731874155,-0.916290731874155,0,0,0,0,0,0,0,0,0,195.924947756,3.3524000000000003,0.0,0,0,0,1,0,1,1,20.23,0.30469704056810964,0.9310181851375678,0.001521121513895755,0.36497279205873595,0.6350272081542951,417.4730304930883,726.3739621200982,1143.8469923695116,2.406897510961676,3.4544320213015457e-10
"2,3,5-trichlorophenol",Oc1cc(Cl)cc(Cl)c1Cl,-0.916290731874155,-0.916290731874155,0,0,0,0,0,0,0,0,0,195.924947756,3.3523999999999994,0.0,0,0,0,1,0,1,1,20.23,0.33589004175762477,0.9437023079828392,0.0015782451186029855,0.330795939980923,0.6692040600897293,424.0178234684409,857.7930219816327,1281.8108453595107,2.5479189062905157,1.2245037338890158e-10
"2,4,5-trichlorophenol",Oc1cc(Cl)c(Cl)cc1Cl,-0.8719753044378251,-0.8719753044378251,1,1,0,0,0,0,0,0,0,195.924947756,3.3524000000000003,0.0,0,0,0,1,0,1,1,20.23,0.3932825130802334,0.9595737037533398,0.001960177408502955,0.2814574693716577,0.718542530628707,366.5701520238818,935.8296487075337,1302.3998007309406,2.568300232230133,1.6954595542019956e-12
"2,4,6-trichlorophenol",Oc1c(Cl)cc(Cl)cc1Cl,-1.5879525928708367,-1.5879525928708367,1,1,1,1,0,0,0,0,0,195.924947756,3.3523999999999994,0.0,0,0,0,1,0,1,1,20.23,0.25436850947577366,0.8869631466343687,0.0008900153626437016,0.4618402066867494,0.5381597933153706,604.6634877366844,704.584773855423,1309.2482615893318,2.5750438765744113,7.7799001296456e-12
"2,3,4,5-tetrachlorophenol",Oc1cc(Cl)c(Cl)c(Cl)c1Cl,-1.9740810260220096,-1.9740810260220096,0,0,0,0,0,0,0,0,0,229.885975404,4.0058,0.0,0,0,0,1,0,1,1,20.23,0.29507382809227783,0.926040120033181,0.0010399184122892487,0.3774250867244143,0.6225749132785661,598.6766903261635,987.5366044066411,1586.213294728077,2.615393097640742,3.4414885157162564e-12
"2,3,4,6-tetrachlorophenol",Oc1c(Cl)cc(Cl)c(Cl)c1Cl,-1.362462360551534,-1.362462360551534,0,0,0,0,0,0,0,0,0,229.885975404,4.005799999999999,0.0,0,0,0,1,0,1,1,20.23,0.2698238790698031,0.9081197047258139,0.0008475967052943944,0.4187106421966134,0.5812893578156649,685.8088925838457,952.0976315838201,1637.906524147555,2.6576680588061703,3.458470474472251e-11
"2,3,5,6-tetrachlorophenol",Oc1c(Cl)c(Cl)cc(Cl)c1Cl,-1.4586150226995167,-1.4586150226995167,0,0,0,0,0,0,0,0,0,229.885975404,4.0058,0.0,0,0,0,1,0,1,1,20.23,0.3234160810837798,0.9391290377236285,0.0011476373809705114,0.3435646234761248,0.6564353765259076,571.9884934131252,1092.8758562018363,1664.8643496115778,2.67944969166087,3.5039830652969072e-12
hydroxypentachlorobenzene,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,-1.4968052586049296,-1.4968052586049296,1,1,1,1,1,1,1,1,1,263.847003052,4.6592,0.0,0,0,0,1,0,1,1,20.23,0.2585849974721643,0.8947809088716645,0.00061492315700656,0.44650545922619805,0.5534945411176166,900.1035898729571,1115.781258975972,2015.8848481558382,2.751162817291658,6.376121269657279e-10
"3,4,5-trichloro-1,2-benzenediol",Oc1cc(Cl)c(Cl)c(Cl)c1O,-5.480638923341991,-5.480638923341991,0,0,0,0,0,0,0,0,0,211.919862376,3.0580000000000003,0.0,0,0,0,1,0,2,2,40.46,0.2622116228955933,0.8998501266718661,0.000957081083655552,0.43619920853736804,0.5638007915995975,589.0836223051987,761.4085630455172,1350.492185165745,2.515364979723399,2.892381411027476e-10
"4,5-dichloro-1,2-benzenediol",Oc1cc(Cl)c(Cl)cc1O,-7.170119543449628,-7.170119543449628,0,0,0,0,0,0,0,0,0,177.958834728,2.4046000000000007,0.0,0,0,0,1,0,2,2,40.46,0.34580835001875,0.9469797637757146,0.0020254486485990425,0.32129321032242775,0.6787067897158111,335.0896060412381,707.8505971388374,1042.9402031401946,2.4137971087634305,4.271830544472957e-11
"3,4,5,6-tetrachloro-1,2-benzenediol",Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,-3.367295829986474,-3.367295829986474,0,0,0,0,0,0,0,0,0,245.880890024,3.7113999999999994,0.0,0,0,0,1,0,2,2,40.46,0.2660984355237925,0.9043715121678889,0.0007617528842358026,0.42674602280415685,0.5732539771981033,752.5458571426309,1010.9055095492894,1763.4513666879345,2.667168711397938,4.650629121659502e-12
"2,3,5,6-tetrachloro-$p$-benzoquinone",ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)Cl,-7.313220387090301,-7.313220387090301,0,0,0,0,0,0,0,0,0,243.86523996,2.5166,0.0,1,0,0,0,0,2,0,34.14,0.3005121296061465,0.9289357030814055,0.0009460948787803531,0.3702410829995166,0.6297589170424754,665.6403402736114,1132.216166921275,1797.856507119391,2.7040794240775927,7.361371761807107e-11
4-chloro-2-methylphenol,Cc1cc(Cl)ccc1O,-2.1972245773362196,-2.1972245773362196,0,0,0,0,0,0,0,0,0,142.018542524,2.3540200000000007,0.14285714285714285,0,0,0,1,0,1,1,20.23,0.47369002365705226,0.9740006740920778,0.004585131133840464,0.22654511000720834,0.7777528883735864,169.62500431741145,582.3402546364877,748.7471449373338,2.2940179841020205,0.050871551956493746
4-chloro-3-methylphenol,Cc1cc(O)ccc1Cl,-2.1536143269865997,-2.1536143269865997,1,1,0,0,0,0,0,0,0,142.018542524,2.3540200000000002,0.14285714285714285,0,0,0,1,0,1,1,20.23,0.4335520140277886,0.9677060998522092,0.004178650318852542,0.25208114627799105,0.7524366560849861,180.0669112441084,537.481468045428,714.321217206516,2.240783077408471,0.049112147150723345
1-chloro-2-methoxybenzene,COc1ccccc1Cl,2.302585092994046,2.302585092994046,0,0,0,0,0,0,0,0,0,142.018542524,2.3486000000000002,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.24630827576777187,0.8672702946507734,0.0015596692131023412,0.4978375598690406,0.507203662134364,325.19950889168615,331.31767293241,653.2241339468882,2.143092152233997,0.047612525213722286
1-chloro-3-methoxybenzene,COc1cccc(Cl)c1,3.101092789211817,3.101092789211817,0,0,0,0,0,0,0,0,0,142.018542524,2.3486000000000002,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.3766028677491536,0.9559068390874651,0.0032268856097673777,0.2936700784652925,0.7107190319571005,220.2492179474361,533.0311885601598,749.9886236229761,2.2959712067144546,0.04759400626339074
1-chloro-4-methoxybenzene,COc1ccc(Cl)cc1,2.8473122684357177,2.8473122684357177,0,0,0,0,0,0,0,0,0,142.018542524,2.3486000000000002,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.675408245832416,0.9923619994869792,0.008474811883954396,0.12335988802769188,0.8805481871716572,103.90179737662665,741.6554990981153,842.2656589417683,2.432828679225352,0.04718460470345174
"1,2-dichloro-3-methoxybenzene",COc1cccc(Cl)c1Cl,3.816712825623821,3.816712825623821,0,0,0,0,0,0,0,0,0,175.979570172,3.0020000000000016,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.32397735350111967,0.9397938698811359,0.0019692796453314523,0.3417418355042861,0.6616083695634446,335.964661561354,650.4238254545048,983.0949174413863,2.358510045252542,0.04556001001859275
"1,5-dichloro-2-methoxybenzene",COc1ccc(Cl)cc1Cl,4.422848629194137,4.422848629194137,0,0,0,0,0,0,0,0,0,175.979570172,3.0020000000000016,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.38474451166784995,0.9577761320931653,0.002177551252958047,0.28751500968237464,0.7153666607409108,328.5188625384301,817.3884276307604,1142.6146513232595,2.5423720640943412,0.045531920421110726
"1,4-dichloro-2-methoxybenzene",COc1cc(Cl)ccc1Cl,3.863232841258714,3.863232841258714,0,0,0,0,0,0,0,0,0,175.979570172,3.0020000000000016,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.3855990877661069,0.9579771226504538,0.002199677647460205,0.2868446138214162,0.7160569719102116,325.52813942396807,812.623568844884,1134.8588181147982,2.5337414195076806,0.04589230846719742
"1,3-dichloro-2-methoxybenzene",COc1c(Cl)cccc1Cl,4.733003557497976,4.733003557497976,0,0,0,0,0,0,0,0,0,175.979570172,3.0020000000000007,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.2865157472048283,0.9297605824523554,0.001967768385208439,0.3681647176439602,0.6765440621327169,343.8128527819868,631.7947725221927,933.8560603584963,2.322294369211712,0.11290241817420368
"1,2-dichloro-4-methoxybenzene",COc1ccc(Cl)c(Cl)c1,4.688551794927142,4.688551794927142,0,0,0,0,0,0,0,0,0,175.979570172,3.0020000000000016,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.400076231514075,0.961204799490366,0.0023955564765712808,0.2758357000764862,0.7271553814884038,303.5434098924559,800.198175788832,1100.4500498241766,2.4950901543966477,0.04545251750367537
"1,3-dichloro-5-methoxybenzene",COc1cc(Cl)cc(Cl)c1,6.074846156047033,6.074846156047033,0,0,0,0,0,0,0,0,0,175.979570172,3.0020000000000016,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.2554924459200825,0.8924943799193011,0.0010383615919749645,0.4510585126260915,0.5517355720670142,531.3520611038904,649.9507828714103,1178.0113804089956,2.5813949763026267,0.045625929444746395
"1,2,3-trichloro-4-methoxybenzene",COc1ccc(Cl)c(Cl)c1Cl,4.3428059215206005,4.3428059215206005,0,0,0,0,0,0,0,0,0,209.94059782,3.655400000000001,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.31874220680512677,0.9376051336085629,0.001338142709380276,0.3477019031165472,0.6546387661447269,489.21446237068756,921.0727613393431,1406.993916299349,2.580896444464635,0.04358164447189788
"1,2,5-trichloro-3-methoxybenzene",OCc1cc(Cl)cc(Cl)c1Cl,4.879607031689852,4.879607031689852,0,0,0,0,0,0,0,0,0,209.94059782,3.1391,0.14285714285714285,0,0,0,1,0,1,1,20.23,0.26065173897211935,0.9114341492528145,0.0010168501216797673,0.4114459764972772,0.6159829318915245,605.775540326398,906.9171038567598,1472.3088204276237,2.6566097341999257,0.1181010600978483
"1,2,4-trichloro-3-methoxybenzene",COc1c(Cl)ccc(Cl)c1Cl,4.567616449744689,4.567616449744689,0,0,0,0,0,0,0,0,0,209.94059782,3.655400000000001,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.32286261732253485,0.9425320563453987,0.0015355564989363846,0.33411573258575267,0.6987306090280755,455.03412574663116,951.6052098202193,1361.90571519958,2.558475619505822,0.10996866893918807
"1,2,4-trichloro-5-methoxybenzene",COc1cc(Cl)c(Cl)cc1Cl,4.509860006183766,4.509860006183766,0,0,0,0,0,0,0,0,0,209.94059782,3.655400000000001,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.3321916047379597,0.9426575607345039,0.0013102460523498284,0.3337614764919329,0.6683927734919857,510.12767586154763,1021.5848026797715,1528.4198800393237,2.689834694453651,0.04391131420767643
"1,3,5-trichloro-2-methoxybenzene",COc1c(Cl)cc(Cl)cc1Cl,5.4039248567725044,5.4039248567725044,0,0,0,0,0,0,0,0,0,209.94059782,3.655400000000001,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.24415963737154478,0.898893717027793,0.0009369663508654935,0.438166732520804,0.5946263263481174,634.6293287895022,861.2413457312301,1448.3740587479908,2.638410938175174,0.11198205153423023
"1,2,3-trichloro-5-methoxybenzene",COc1cc(Cl)c(Cl)c(Cl)c1,5.426150738057921,5.426150738057921,0,0,0,0,0,0,0,0,0,209.94059782,3.655400000000001,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.2676771185091404,0.9071939649852856,0.0009409731956201677,0.42071262150579275,0.5815278406408562,618.0068075771152,854.2367068175075,1468.9523821871028,2.6370445151477973,0.0435924779279446
"1,2,3,4-tetrachloro-5-methoxybenzene",COc1cc(Cl)c(Cl)c(Cl)c1Cl,5.035953102080546,5.035953102080546,0,0,0,0,0,0,0,0,0,243.901625468,4.308800000000001,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.26111361906377134,0.8997436026482748,0.0007014398448820762,0.43641889222798713,0.5653642031072408,806.0052579452312,1044.149390582292,1846.8615183693069,2.741660985373642,0.042076266307795304
"1,2,3,5-tetrachloro-4-methoxybenzene",COc1c(Cl)cc(Cl)c(Cl)c1Cl,5.7763531674910364,5.7763531674910364,0,0,0,0,0,0,0,0,0,243.901625468,4.308800000000001,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.2547175253919169,0.9063538642970156,0.0007932181516752055,0.42251943467001246,0.6042121538608437,761.7225508327083,1089.2801261140935,1802.8106835549786,2.725594579360571,0.10918186087225465
"1,2,4,5-tetrachloro-3-methoxybenzene",COc1c(Cl)c(Cl)cc(Cl)c1Cl,5.744604469176457,5.744604469176457,0,0,0,0,0,0,0,0,0,243.901625468,4.308800000000001,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.2646623566692879,0.9138309664732166,0.0008429380686176242,0.40609477306981795,0.6195989664555546,735.0468433246415,1121.497479461685,1810.0376859523585,2.730352869264633,0.10738109220982797
pentachloromethoxybenzene,COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,6.165817934252759,6.165817934252759,0,0,0,0,0,0,0,0,0,277.86265311600005,4.9622,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.23398063445394043,0.8655215854263109,0.0004738316392152139,0.5008716254302349,0.5215201875912678,1100.6444999220362,1146.0188537882939,2197.4582788086927,2.8152441991869566,0.10699756551966323
"4,5-dichloro-2-methoxyphenol",COc1cc(Cl)c(Cl)cc1O,-1.240783874261243,-1.240783874261243,0,0,0,0,0,0,0,0,0,191.974484792,2.7076000000000007,0.14285714285714285,0,0,0,1,0,2,1,29.46,0.343470662701765,0.9464881800596779,0.0016433570680254512,0.3227384777297538,0.6798291886964671,413.6831866450696,871.3987471607866,1281.7907228014774,2.578551938619695,0.040569487967954954
"3,4,5-trichloro-2-methoxyphenol",COc1c(O)cc(Cl)c(Cl)c1Cl,-2.1162555148025524,-2.1162555148025524,0,0,0,0,0,0,0,0,0,225.93551244,3.3610000000000007,0.14285714285714285,0,0,0,1,0,2,1,29.46,0.2657957095222564,0.9147634474121854,0.0009977305809337053,0.40398989502037524,0.6221669344925715,623.5821036078994,960.3511637007368,1543.5586664276566,2.6219066136374987,0.0997976786544353
"4,5,6-trichloro-2-methoxyphenol",COc1cc(Cl)c(Cl)c(Cl)c1O,-1.980787392128697,-1.980787392128697,0,0,0,0,0,0,0,0,0,225.93551244,3.361,0.14285714285714285,0,0,0,1,0,2,1,29.46,0.2576069782825965,0.8951281126224071,0.0007684460145954517,0.44580899720962014,0.5562192312770768,723.8234315912204,903.0874549862417,1623.6178186661346,2.6729825448463425,0.040292758080739295
"2,3,4,5-tetrachloro-6-methoxyphenol",COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,-1.8633284092239832,-1.8633284092239832,0,0,0,0,0,0,0,0,0,259.8965400880001,4.014400000000001,0.14285714285714285,0,0,0,1,0,2,1,29.46,0.23993432838195256,0.888270593164264,0.0006300997057997724,0.459320534397937,0.5659778111695765,898.2353204739125,1106.8115238161479,1955.5740560375582,2.749686222823422,0.12489007015243465
"1,2,3-trichloro-4,5-dimethoxybenzene",COc1cc(Cl)c(Cl)c(Cl)c1OC,1.3093333199837622,1.3093333199837622,0,0,0,0,0,0,0,0,0,239.951162504,3.6640000000000015,0.25,0,0,0,1,0,2,0,18.46,0.24071613381566467,0.8916951406400642,0.00070738975426813,0.45263647241345467,0.5753435310960936,813.3331414890899,1033.8229243585408,1796.8793746389968,2.746735442832058,0.11143272961058903
"1,2,3,4-tetrachloro-5,6-dimethoxybenzene",COc1c(Cl)c(Cl)c(Cl)c(Cl)c1OC,2.396895772465287,2.396895772465287,0,0,0,0,0,0,0,0,0,273.91219015200016,4.317400000000001,0.25,0,0,0,1,0,2,0,18.46,0.2134712411261606,0.8542239214518997,0.0004797028061137243,0.5199052721595911,0.5322005401266126,1109.4380381849226,1135.6751984961243,2133.923423350797,2.816840401468756,0.24079629999277874
"3,5-dichloro-2,6-dimethoxyphenol",COc1c(O)c(OC)c(Cl)cc1Cl,-2.639057329615259,-2.639057329615259,0,0,0,0,0,0,0,0,0,221.985049476,2.7162000000000006,0.25,0,0,0,1,0,3,1,38.69,0.2721993639510629,0.9205463371398414,0.0010265362469043136,0.39063338461839336,0.6424801240472574,625.871834516083,1029.3800522717634,1602.1975057955997,2.702202300583939,0.1238120766332246
"3,4,5-trichloro-2,6-dimethoxyphenol",COc1c(O)c(OC)c(Cl)c(Cl)c1Cl,-3.8066624897703196,-3.8066624897703196,0,0,0,0,0,0,0,0,0,255.946077124,3.369600000000001,0.25,0,0,0,1,0,3,1,38.69,0.2253313672563109,0.8741803286403541,0.0005910566742816615,0.4856014343247376,0.5536001232713147,936.6278182107166,1067.7836574799853,1928.799529830801,2.763567065106748,0.11693860205943085
"4,5,6,7-tetrachlorophthalide",Clc1c(Cl)c(Cl)c2C(=O)OCc2c1Cl,-2.890371757896165,-2.890371757896165,0,0,0,0,0,0,0,0,0,269.88089002400005,3.9706,0.125,0,1,0,1,0,2,0,26.3,0.25499599740515033,0.890227887089843,0.0005553324825226598,0.4555154322825448,0.5460014187177771,983.1973383539616,1178.5048399585833,2158.4281643922636,2.8184974284516344,0.045258584320955135
dicamba,COc1c(Cl)ccc(Cl)c1C(O)=O,-9.369472674198711,-9.369472674198711,1,0,0,0,0,0,0,0,0,219.969399412,2.7002000000000006,0.125,0,0,0,1,0,3,1,46.53,0.2744316042270842,0.9282382799707363,0.0012915949550583675,0.3719861497380904,0.7057985925574074,546.4550552735104,1036.8321755513753,1469.0198967307272,2.6276327371352646,0.1357822776878956
"(2,4-dichlorophenoxy)-ethanoic acid",OC(=O)COc1ccc(Cl)cc1Cl,-6.163701499302527,-6.163701499302527,1,1,1,1,1,1,1,1,1,219.96939941199997,2.4568000000000003,0.125,0,0,0,1,0,3,1,46.53,0.5487358887053769,0.9828586549152188,0.0019785200384941997,0.18436069119594603,0.8171176003510752,412.99435156237394,1830.4604485807868,2240.1432153637716,3.1846659371219688,0.027271172087730642
"2,4,5-trichlorophenoxyethanoic acid",OC(=O)COc1cc(Cl)c(Cl)cc1Cl,-7.262138120492571,-7.262138120492571,1,1,1,1,1,1,1,1,0,253.93042705999997,3.1102000000000007,0.125,0,0,0,1,0,3,1,46.53,0.43327021413024336,0.9679315419301926,0.0011263955957677653,0.2512141121367185,0.762607200476456,677.0331874004297,2055.2602689458045,2695.0444051167287,3.2590916804472996,0.049524524731297835
"1,4-dichloro-2,5-dimethoxybenzene",COc1cc(Cl)c(OC)cc1Cl,2.312635428847547,2.312635428847547,0,0,0,0,0,0,0,0,0,205.990134856,3.010600000000002,0.25,0,0,0,1,0,2,0,18.46,0.298772604538908,0.9289437042461546,0.0011258789576242163,0.3702210074285805,0.6341081167404953,563.2116245236203,964.6590965584883,1521.284889897205,2.7135066273663226,0.05170422763815238
"2-chloro-4-hydroxy-3,5-dimethoxybenzaldehyde",COc1cc(C=O)c(Cl)c(OC)c1O,-4.51085950651685,-4.51085950651685,0,0,0,0,0,0,0,0,0,216.018936448,1.8753000000000006,0.2222222222222222,0,0,0,1,0,4,1,55.760000000000005,0.24564049171616278,0.8799599798577237,0.0006982749509755157,0.47504782269661505,0.5343596892980492,765.2568498290382,860.8026244317791,1610.9048673985028,2.7334094028306253,0.0536399428291877
"2,6-dichloro-4-hydroxy-3,5-dimethoxybenzaldehyde",COc1c(O)c(OC)c(Cl)c(C=O)c1Cl,-5.598421958998375,-5.598421958998375,0,0,0,0,0,0,0,0,0,249.979964096,2.5287000000000006,0.2222222222222222,0,0,0,1,0,4,1,55.76,0.22622351982977645,0.8815771091339981,0.0006340372531383894,0.4720400413640167,0.5713975689932788,901.2050414466128,1090.8955273351003,1909.1707534862337,2.787372384459385,0.12443292662347792
(2-methyl-4-chlorophenoxy)acetic acid,Cc1cc(Cl)ccc1OCC(O)=O,-8.130681539784447,-8.130681539784447,1,1,1,1,1,1,0,0,0,200.024021828,2.11182,0.2222222222222222,0,0,0,1,0,3,1,46.53,0.49480168841538585,0.9773592354915317,0.002320022285572475,0.21158668388962631,0.8552590344874909,368.64259442941176,1490.0980703829641,1742.2769129540934,2.99577662227336,0.1506865855872451
"$\alpha$-(2,4-dichlorophenoxy)propionic acid",CC(Oc1ccc(Cl)cc1Cl)C(O)=O,-8.216088098632316,-8.216088098632316,0,0,0,0,0,0,0,0,0,233.985049476,2.845300000000001,0.2222222222222222,0,0,0,1,0,3,1,46.53,0.43606503226592164,0.9694050864264429,0.0017022593329865813,0.24546645068224873,0.8587227376723388,504.4605842552358,1764.769779150803,2055.110109153978,3.0328437318774615,0.1726144579417456
"($R$)-2-(2,4-dichlorophenoxy)propanoic acid",C[C@@H](Oc1ccc(Cl)cc1Cl)C(O)=O,-10.596634733096073,-10.596634733096073,0,0,0,0,0,0,0,0,0,233.985049476,2.845300000000001,0.2222222222222222,0,0,0,1,0,3,1,46.53,0.353536280486051,0.9537725087941117,0.0012779370912969702,0.3005295351019369,0.7923195978354027,619.9989054479063,1634.5723998682915,2063.021543748132,3.030476610568054,0.2774713484661229
"2-(2,4,5-trichlorophenoxy)propanoic acid",CC(Oc1cc(Cl)c(Cl)cc1Cl)C(O)=O,-10.571316925111784,-10.571316925111784,0,0,0,0,0,0,0,0,0,267.94607712400017,3.4987000000000013,0.2222222222222222,0,0,0,1,0,3,1,46.53,0.29719454709889126,0.9372822172390388,0.0008427275522550418,0.3485714349275789,0.7318867803638797,868.4737770889715,1823.5128092930672,2491.5230855603822,3.101049588536853,0.1459803677638062
tridiphane,Clc1cc(Cl)cc(c1)C2(CO2)CC(Cl)(Cl)Cl,1.6607312068216509,1.6607312068216509,0,0,0,0,0,0,0,0,0,317.8939532440002,4.979200000000001,0.4,0,1,0,1,0,1,0,12.53,0.21549075128261377,0.9077240284711096,0.0007542981895565477,0.4195677396275603,0.9072639016074574,1202.7920975666643,2600.890745865315,2866.7411337066874,3.2262285991398665,0.5553293321376553
plifenat,CC(=O)OC(c1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl,-9.305650551780507,-9.305650551780507,0,0,0,0,0,0,0,0,0,333.8888678640002,4.967800000000001,0.3,0,0,0,1,0,2,0,26.3,0.2934011442583644,0.9371432065610762,0.0007874258355188949,0.3489449962335385,0.916299195051166,1163.664123932823,3055.680727847282,3334.8067359992096,3.3506659905437877,0.37671708315999836
mecoprop,CC(Oc1ccc(Cl)cc1C)C(O)=O,-9.104979856318357,-9.104979856318357,0,0,0,0,0,0,0,0,0,214.039671892,2.5003199999999994,0.3,0,0,0,1,0,3,1,46.53,0.5032070068600388,0.9783412369914849,0.002153143604388066,0.20699860869573766,0.8729321198370341,405.42215487068074,1709.7024144754507,1958.5742987606316,3.0804633081989263,0.22605438454270468
($R$)-2-(4-chloro-2-methylphenoxy)propanoic acid,C[C@@H](Oc1ccc(Cl)cc1C)C(O)=O,-9.210340371976182,-9.210340371976182,0,0,0,0,0,0,0,0,0,214.039671892,2.5003199999999994,0.3,0,0,0,1,0,3,1,46.53,0.5032087324273452,0.9783414356645285,0.002153150884830264,0.20699766970154318,0.8729324364807567,405.42093107867413,1709.7056294260572,1958.5772712476662,3.0804651849114775,0.22605388888037573
dacthal,COC(=O)c1c(Cl)c(Cl)c(c(Cl)c1Cl)C(=O)OC,-1.4928409688502449,-1.4928409688502449,0,0,0,0,0,0,0,0,0,329.9020193920001,3.873400000000001,0.2,0,0,0,1,0,4,0,52.60000000000001,0.24901601755329955,0.9172514214760097,0.0005463643030490827,0.3983087116800731,0.6904185352278833,1263.6596706169867,2190.3966276155575,3172.5634754179696,3.1592516826163157,0.17017488107424386
"(2,4-dichlorophenoxy)-acetic acid 1-methylethyl ester",CC(C)OC(=O)COc1ccc(Cl)cc1Cl,-1.5040773967762742,-1.5040773967762742,0,0,0,0,0,0,0,0,0,262.01634960400014,3.323800000000002,0.36363636363636365,0,0,0,1,0,3,0,35.53,0.6480735456802641,0.990794316163636,0.0016877269061567688,0.13537585847496134,0.8861672130715769,525.0655244274828,3437.066680156477,3878.575769287529,3.859985838965387,0.10148239551268334
4-(4-chloro-2-methylphenoxy)butanoic acid,Cc1cc(Cl)ccc1OCCCC(O)=O,-8.039157390473237,-8.039157390473237,0,0,0,0,0,0,0,0,0,228.055321956,2.8920200000000005,0.36363636363636365,0,0,0,1,0,3,1,46.53,0.7762218448074129,0.9966982582281413,0.0032889447605110355,0.08119471685392762,0.9447320938617588,287.2447434218891,3342.204251933641,3537.727016631554,3.9586735860124556,0.07644322346856325
"(2,4-dichlorophenoxy)-acetic acid butyl ester",CCCCOC(=O)COc1ccc(Cl)cc1Cl,-2.995732273553991,-2.995732273553991,0,0,0,0,0,0,0,0,0,276.03199966800037,3.7155000000000022,0.4166666666666667,0,0,0,1,0,3,0,35.53,0.7034956215019748,0.9938046981082991,0.0017155381843577868,0.11114055073587034,0.9294924999530996,541.8081092150425,4531.258578392252,4874.981324347309,4.236418418477853,0.11553421740627631
endrin aldehyde,ClC1(Cl)C2(Cl)C3C(CC4C3C1(Cl)C5(Cl)C4C25Cl)C=O,-0.8329091229351039,-0.8329091229351039,0,0,0,0,0,0,0,0,0,377.8706309560002,3.8087000000000018,0.9166666666666666,5,0,0,0,0,1,0,17.07,0.04889657013434938,0.7240067131348118,0.0006022376044251356,0.6897929249678677,0.9624456579851582,1598.116176926312,2229.799581534152,2316.805694985573,2.8400318145627512,0.6132870488644339
clorophene,Oc1ccc(Cl)cc1Cc2ccccc2,-8.216088098632316,-8.216088098632316,0,0,0,0,0,0,0,0,0,218.049842652,3.6364000000000027,0.07692307692307693,0,0,0,2,0,1,1,20.23,0.4953845392795994,0.9772797170497374,0.0020514583763452153,0.21195366154701156,0.9027400647551368,440.0479557198803,1874.2253242641907,2076.1517046134027,3.1683326380365973,0.3532490307017057
dichlorophen,Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,-15.937610716847512,-15.937610716847512,0,0,0,0,0,0,0,0,0,268.0057849200003,3.9954000000000023,0.07692307692307693,0,0,0,2,0,2,2,40.46,0.3148727790385626,0.9422873461151001,0.0007332928485698545,0.33480525287301194,0.7308674148249161,996.6924077472339,2175.7424567712364,2976.931810939265,3.3800378379594114,0.2553468102126269
dicofol,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,-3.713572066704308,-3.713572066704308,0,0,0,0,0,0,0,0,0,367.9096033080002,5.599500000000002,0.14285714285714285,0,0,0,2,0,1,1,20.23,0.20142942503053496,0.8967571582186882,0.0003495899718097089,0.44252299283036445,0.7095360301721685,2029.623522949302,3254.273880791409,4586.481506797845,3.6497546411011474,0.4269022028132764
"(2,4-dichlorophenoxy)-acetic acid, 2-butoxyethyl ester",CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl,-4.127134385045092,-4.127134385045092,0,0,0,0,0,0,0,0,0,320.0582144160005,3.7321000000000026,0.5,0,0,0,1,0,4,0,44.760000000000005,0.8171879155129794,0.9978686619159511,0.0018442741594143902,0.06525437583847561,0.9598609044301248,520.4545644856338,7655.639680295767,7975.780287500058,5.014281368305709,0.06552347395862185
methoxychlor,COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,-1.9459101490553135,-1.9459101490553135,1,1,1,0,0,0,0,0,0,344.0137627600004,5.205900000000002,0.25,0,0,0,2,0,2,0,18.46,0.2183261976427724,0.9070319883472906,0.00039625784919684794,0.4210617200776631,0.7260116802733042,1832.1698402815618,3159.1014828979046,4351.3094468517,3.676192692814676,0.2504852378454838
diclofop-methyl,COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1,-1.6094379124341003,-1.6094379124341003,0,0,0,0,0,0,0,0,0,340.0269142880004,4.7260000000000035,0.1875,0,0,0,2,0,4,0,44.760000000000005,0.6493515636119722,0.9907118730334079,0.0010028940053645066,0.13597788287304874,0.9559758985916126,953.2172826620481,6701.477689549466,7010.090630341611,4.635800246611422,0.17653600109767723
chlorobenzilate,CCOC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,-5.251162026812416,-5.251162026812416,0,0,0,0,0,0,0,0,0,324.03199966800037,3.7924000000000024,0.1875,0,0,0,2,0,3,1,46.53,0.22161805868427803,0.9053978311209745,0.0003627047781743721,0.4245642088087919,0.6940225648408122,1913.4640804405324,3127.883183003259,4506.889748924375,3.8315750693372923,0.33938908594293216
"(2,4-dichlorophenoxy)-acetic acid 2-ethylhexyl ester",CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl,0.5978370007556204,0.5978370007556204,0,0,0,0,0,0,0,0,0,332.09459992400065,5.131800000000005,0.5625,0,0,0,1,0,3,0,35.53,0.10286631817115541,0.8072689248318927,0.00034479944570280075,0.5901837705331789,0.7003983021317429,2031.3208471206474,2410.6621419338603,3441.844639823844,3.4392617152212765,0.2881539518740753
chloropropylate,CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,-5.847623510882091,-5.847623510882091,1,1,0,0,0,0,0,0,0,338.0476497320005,4.180900000000003,0.23529411764705882,0,0,0,2,0,3,1,46.53,0.19837393917632026,0.8995317790383885,0.00039239018292560414,0.4368553290278506,0.7617312488177935,1941.2597000731162,3384.9150447746465,4443.712989362105,3.7948126896828307,0.3747265181501067
spirodiclofen,CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)c3ccc(Cl)cc3Cl,-5.135798437050262,-5.135798437050262,0,0,0,0,0,0,0,0,0,410.1051646080007,5.943600000000005,0.5238095238095238,1,1,0,1,0,4,0,52.60000000000001,0.18787052329483664,0.8931489912208426,0.00031579667610547306,0.44976091368769616,0.7527928279090768,2383.789586365536,3989.896963581811,5300.126164410955,3.7670276657250863,0.2940651471894094
permethrin,CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCc2cccc(Oc3ccccc3)c2,-1.8041057755232408,-1.8041057755232408,0,0,0,0,0,0,0,0,0,390.07894986000053,6.113300000000004,0.2857142857142857,1,0,0,2,0,3,0,35.53,0.35309541934426414,0.9519028148502753,0.0006011113516905953,0.3064001159923452,0.9526887389904048,1584.8789684490503,4927.858271247721,5172.579531558158,3.864147118749709,0.26007876727167406
heptachlorepoxide,ClC1C2OC2C3C1C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,0.38792180337109,0.38792180337109,1,1,1,0,0,0,0,0,0,385.81600854000015,4.452700000000001,0.8,3,1,0,0,0,1,0,12.53,0.06064520526584191,0.7631429090971086,0.0005263366051059489,0.6462297581315815,0.8585244336967865,1631.1319132439398,2166.979444201601,2524.0742827442164,2.849477728103913,0.5863458579885202
dieldrin,ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,-0.18064510622965507,-0.18064510622965507,1,1,1,1,1,1,1,0,0,377.87063095600024,4.481400000000002,0.8333333333333334,4,1,0,0,0,1,0,12.53,0.028178942321830637,0.6430894348349273,0.0005765302525477014,0.7657910803892233,0.9949296669463241,1725.7197910251984,2242.0864657429915,2253.512524784278,2.857678269967471,0.6340691233363369
endrin,ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,-2.505556714289731,-2.505556714289731,1,1,1,1,1,1,1,1,0,377.87063095600024,4.481400000000002,0.8333333333333334,4,1,0,0,0,1,0,12.53,0.04836257249996803,0.7195609232378906,0.0005815524727212305,0.6944293180367851,0.9739312195204363,1674.70910228129,2348.7652896596055,2411.633637554136,2.906364136240698,0.6668573392644469
2-chlorodiphenyl ether,Clc1ccccc1Oc2ccccc2,3.473768074496991,3.473768074496991,0,0,0,0,0,0,0,0,0,204.034192588,4.1323000000000025,0.0,0,0,0,2,0,1,0,9.23,0.36710205834819015,0.9570259717995189,0.0019335582878859648,0.2900022229245605,0.8580984054320784,443.7923649926639,1313.153798970015,1530.3067697798629,2.8339313280152663,0.3411973435830839
3-chlorodiphenyl ether,Clc1cccc(Oc2ccccc2)c1,2.120263536200091,2.120263536200091,0,0,0,0,0,0,0,0,0,204.034192588,4.1323000000000025,0.0,0,0,0,2,0,1,0,9.23,0.404274778619504,0.964173953106754,0.0018884945305128844,0.26527078269288334,0.857350017433233,453.98596796591767,1467.273830909026,1711.4058448401343,2.9791026968336127,0.31988275630782165
4-chlorodiphenyl ether,Clc1ccc(Oc2ccccc2)cc1,2.733797283980403,2.733797283980403,1,0,0,0,0,0,0,0,0,204.034192588,4.1323000000000025,0.0,0,0,0,2,0,1,0,9.23,0.6638644668062059,0.9915775563809456,0.003653875763594332,0.12951428369717646,0.960959177462693,262.99722257589667,1951.36464849256,2030.6426061145737,3.220414976724303,0.30777807367533205
"2,4-dichlorodiphenyl ether",Clc1ccc(Oc2ccccc2)c(Cl)c1,1.6607312068216509,1.6607312068216509,0,0,0,0,0,0,0,0,0,237.995220236,4.785700000000003,0.0,0,0,0,2,0,1,0,9.23,0.4256568416115808,0.9677810218064802,0.0014552444028359264,0.25179335541512055,0.8522150970311435,585.6164747106247,1982.0666037662302,2325.782083268817,3.1989139388573755,0.335735846663989
"2,6-dichlorodiphenyl ether",Clc1cccc(Cl)c1Oc2ccccc2,2.995732273553991,2.995732273553991,0,0,0,0,0,0,0,0,0,237.995220236,4.785700000000002,0.0,0,0,0,2,0,1,0,9.23,0.20347341352542553,0.900755423258264,0.0009716823733013859,0.4343266828906851,0.7401202919849816,761.6895318069325,1297.9674076914541,1753.7249305924884,2.8239009184893074,0.35444803936311586
"4,4'-dichlorodiphenyl ether",Clc1ccc(Oc2ccc(Cl)cc2)cc1,1.5606477482646683,1.5606477482646683,0,0,0,0,0,0,0,0,0,237.995220236,4.785700000000003,0.0,0,0,0,2,0,1,0,9.23,0.705411419404531,0.9938576249978069,0.0027186829867466024,0.11066626059336476,0.9484877054681683,348.8776404207414,2990.1268089983505,3152.5203666424336,3.684407577009351,0.30315288487578934
"2,2',4,4'-tetrachlorodiphenyl ether",Clc1ccc(Oc2ccc(Cl)cc2Cl)c(Cl)c1,3.540459448995663,3.540459448995663,0,0,0,0,0,0,0,0,0,305.9172755320002,6.092500000000002,0.0,0,0,0,2,0,1,0,9.23,0.3967494939186436,0.9608318840337209,0.0009530795893440998,0.2771319011305089,0.9658018915459148,1013.3486251768023,3531.509779274074,3656.557116098984,3.64888685643714,0.32049575524890583
"2,3',4,4'-tetrachlorodiphenyl ether",Clc1ccc(Oc2ccc(Cl)c(Cl)c2)c(Cl)c1,3.6888794541139363,3.6888794541139363,0,0,0,0,0,0,0,0,0,305.9172755320002,6.092500000000002,0.0,0,0,0,2,0,1,0,9.23,0.5390733117732628,0.9817415716330533,0.001162096837982049,0.19021957451183247,0.9465864490059346,814.5504041209314,4053.4333890291578,4282.158690615002,3.8541615781607708,0.3449586759473954
"2,4,4',5-tetrachlorodiphenyl ether",Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1,3.9633162998156966,3.9633162998156966,0,0,0,0,0,0,0,0,0,305.9172755320002,6.092500000000002,0.0,0,0,0,2,0,1,0,9.23,0.4229355996278377,0.9673142382432434,0.0008129136380438384,0.2535806863542526,0.8341702524562822,1026.1486748624304,3375.583178175738,4046.635765583894,3.703415081924715,0.33207755830279845
"3,3',4,4'-tetrachlorodiphenyl ether",Clc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1Cl,3.1941832122778293,3.1941832122778293,0,0,0,0,0,0,0,0,0,305.91727553200013,6.092500000000002,0.0,0,0,0,2,0,1,0,9.23,0.665722948942911,0.9915552099499308,0.0015744092170302388,0.12968525598983288,0.9823362924927134,623.9396224735428,4726.200606243281,4811.183952341187,4.0615438158528585,0.326308199809426
"2,2',3,4,4'-pentachlorodiphenyl ether",Clc1ccc(Oc2ccc(Cl)c(Cl)c2Cl)c(Cl)c1,2.9565115604007097,2.9565115604007097,0,0,0,0,0,0,0,0,0,339.87830318000016,6.745900000000002,0.0,0,0,0,2,0,1,0,9.23,0.4332530646867971,0.9674986305088188,0.0009100659336738743,0.2528762542500974,0.9625354020122222,1057.6545790770701,4025.802970235285,4182.498598824696,3.6782429795701077,0.33916939660502715
"2,2',4,4',5-pentachlorodiphenyl ether",Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1,4.017383521085972,4.017383521085972,0,0,0,0,0,0,0,0,0,339.87830318000016,6.745900000000002,0.0,0,0,0,2,0,1,0,9.23,0.43425158882857373,0.9678106829490847,0.0008682966098474153,0.2516793236831867,0.9566901972434233,1101.8011430581785,4188.196064140074,4377.797615369958,3.7571540901327607,0.323044350664039
"2,2',4,4',6-pentachlorodiphenyl ether",Clc1ccc(Oc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1,3.863232841258714,3.863232841258714,0,0,0,0,0,0,0,0,0,339.87830318000016,6.745900000000002,0.0,0,0,0,2,0,1,0,9.23,0.39256077927953664,0.9613841807165581,0.0008708194103902114,0.2752098418806136,0.9137214038967197,1049.2662347607572,3483.658180738048,3812.604329811469,3.4907779429599386,0.3321481751064255
"2,2',4,5,5'-pentachlorodiphenyl ether",Clc1ccc(Cl)c(Oc2cc(Cl)c(Cl)cc2Cl)c1,4.135166556742356,4.135166556742356,0,0,0,0,0,0,0,0,0,339.87830318000016,6.745900000000002,0.0,0,0,0,2,0,1,0,9.23,0.2977934236396412,0.939928549362028,0.0006240269035929846,0.3413712379422054,0.8503522334700192,1362.685212086069,3394.434811201451,3991.798548408385,3.5741475859184026,0.32920005170610095
"2,3,3',4,4'-pentachlorodiphenyl ether",Clc1ccc(Oc2ccc(Cl)c(Cl)c2Cl)cc1Cl,3.1700856606987684,3.1700856606987684,0,0,0,0,0,0,0,0,0,339.87830318000016,6.745900000000002,0.0,0,0,0,2,0,1,0,9.23,0.5682182473766977,0.984519452195168,0.0010594081300253958,0.17527534980517392,0.9516097303282389,898.2465806689886,4876.7849406593905,5124.77414346871,3.9893732558388977,0.3326896753114676
"3,3',4,4',5-pentachlorodiphenyl ether",Clc1ccc(Oc2cc(Cl)c(Cl)c(Cl)c2)cc1Cl,4.605170185988092,4.605170185988092,0,0,0,0,0,0,0,0,0,339.87830318000016,6.745900000000002,0.0,0,0,0,2,0,1,0,9.23,0.48630922644878405,0.9755622084528035,0.0008988871933134756,0.21972341122121908,0.9502074954057637,1057.0931508136314,4571.464777751483,4811.017382892088,3.90424183108923,0.3458076437811572
"2,2',3,3',4,4'-hexachlorodiphenyl ether",Clc1ccc(Oc2ccc(Cl)c(Cl)c2Cl)c(Cl)c1Cl,2.488914671185539,2.488914671185539,0,0,0,0,0,0,0,0,0,373.83933082800013,7.399300000000001,0.0,0,0,0,2,0,1,0,9.23,0.4317812325879444,0.9678937683398026,0.0008209335600089124,0.2513596093428231,0.934801537999426,1138.7054733019775,4234.823687680297,4530.184767071807,3.624782262025332,0.33509681337180475
"2,2',3,4,4',5-hexachlorodiphenyl ether",Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1Cl,4.017383521085972,4.017383521085972,0,0,0,0,0,0,0,0,0,373.83933082800013,7.399300000000001,0.0,0,0,0,2,0,1,0,9.23,0.47382417498464624,0.9742426364428665,0.000848231795099041,0.22550229563543808,0.9286748333791347,1094.836150619302,4508.808998545956,4855.099800798865,3.724969031933808,0.32318161391990313
"2,2',3,4,4',5'-hexachlorodiphenyl ether",Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1Cl,3.540459448995663,3.540459448995663,0,0,0,0,0,0,0,0,0,373.83933082800013,7.399300000000001,0.0,0,0,0,2,0,1,0,9.23,0.3556681295886989,0.9541836008386141,0.000621888593652593,0.2992217503635998,0.8905155108956887,1431.9534398682977,4261.644574746397,4785.5927522924285,3.728608228142534,0.34189236783875065
"2,2',3,4,4',6'-hexachlorodiphenyl ether",Clc1cc(Cl)c(Oc2ccc(Cl)c(Cl)c2Cl)c(Cl)c1,3.506557897319982,3.506557897319982,0,0,0,0,0,0,0,0,0,373.83933082800013,7.399300000000001,0.0,0,0,0,2,0,1,0,9.23,0.40187616490911604,0.9609911622043519,0.0007731580501686443,0.2765790775983046,0.9897743651115165,1280.1708071145647,4581.258491599956,4628.588750208531,3.730533962255457,0.32707015685010743
"2,2',4,4',5,5'-hexachlorodiphenyl ether",Clc1cc(Cl)c(Oc2cc(Cl)c(Cl)cc2Cl)cc1Cl,4.3428059215206005,4.3428059215206005,0,0,0,0,0,0,0,0,0,373.83933082800013,7.399300000000001,0.0,0,0,0,2,0,1,0,9.23,0.35972747186333276,0.955036132441227,0.0006055665714872035,0.2964894361215977,0.8932154430963389,1475.0078441461887,4443.665185221891,4974.908595196124,3.8016158207596553,0.33011047915751784
"2,2',4,4',5,6'-hexachlorodiphenyl ether",Clc1cc(Cl)c(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1,4.268697949366879,4.268697949366879,0,0,0,0,0,0,0,0,0,373.83933082800013,7.399300000000001,0.0,0,0,0,2,0,1,0,9.23,0.27493674432022064,0.9310253497472494,0.0005759018115152392,0.3649545151495072,0.9198957614631164,1597.3135403807887,4026.15091615456,4376.746893311988,3.6423985946677013,0.338104893778675
"2,3',4,4',5,5'-hexachlorodiphenyl ether",Clc1cc(Cl)c(Oc2cc(Cl)c(Cl)c(Cl)c2)cc1Cl,4.7914997641795845,4.7914997641795845,0,0,0,0,0,0,0,0,0,373.83933082800013,7.399300000000001,0.0,0,0,0,2,0,1,0,9.23,0.46620411919853955,0.9731747959994647,0.0007450921362433045,0.2300669824885796,0.9301001588602821,1248.3022080326514,5046.556743771104,5425.820752417685,3.9432951023756257,0.32297901226924763
"2,2',3,4,4',5,5'-heptachlorodiphenyl ether",Clc1cc(Cl)c(Oc2cc(Cl)c(Cl)c(Cl)c2Cl)cc1Cl,5.298317366548036,5.298317366548036,0,0,0,0,0,0,0,0,0,407.8003584760001,8.0527,0.0,0,0,0,2,0,1,0,9.23,0.29687481449455233,0.9364243709476797,0.0005093158133550168,0.3508694878373471,0.957006434929021,1879.003969315092,5125.036380266038,5355.278912671209,3.8760484455955213,0.32658431011636246
"2,2',3,3',4,4',5,5',6-nonachlorodiphenyl ether",Clc1cc(Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl,7.5810998322459024,7.5810998322459024,0,0,0,0,0,0,0,0,0,475.722413772,9.359499999999999,0.0,0,0,0,2,0,1,0,9.23,0.31159626878545266,0.9406786538858537,0.00043119944342197053,0.3392987918096652,0.9606133315850713,2227.7703420990224,6307.201622841722,6565.806881354072,3.965211552829687,0.35321340462327333
decachlorodiphenyl ether,Clc1c(Cl)c(Cl)c(Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl,9.552830680922959,9.552830680922959,0,0,0,0,0,0,0,0,0,509.68344141999995,10.0129,0.0,0,0,0,2,0,1,0,9.23,0.3025402785428735,0.9366136046484816,0.00041684445686471553,0.3503640329534093,0.9850024761840432,2362.9976600689693,6643.25766193743,6744.407067557633,3.911774251744569,0.38957840202884925
"2,8-dichlorodibenzofuran",Clc1ccc2oc3ccc(Cl)cc3c2c1,1.83258146374831,1.83258146374831,0,0,0,0,0,0,0,0,0,235.979570172,4.892800000000002,0.0,0,0,0,2,1,1,0,13.14,0.5487274146190437,0.9828430886786531,0.0016952056219360033,0.18444365816315111,0.8155563418497735,481.0958218262457,2127.2661388051497,2608.3619605976833,3.316896271470763,3.746127805505744e-11
"2,3,7,8-tetrachlorodibenzofuran",Clc1cc2oc3cc(Cl)c(Cl)cc3c2cc1Cl,0.35860471746404365,0.35860471746404365,0,0,0,0,0,0,0,0,0,303.9016254680001,6.1996,0.0,0,0,0,2,1,1,0,13.14,0.6464244846147623,0.9906418229478239,0.0014107224425089027,0.13648728375424798,0.8635127162874651,612.1067406794415,3872.6095190939045,4484.716259586275,3.828463525663178,7.00222870996092e-11
"2,3,4,7,8-pentachlorodibenzofuran",Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2cc1Cl,-0.6389742040606871,-0.6389742040606871,0,0,0,0,0,0,0,0,0,337.8626531160001,6.853,0.0,0,0,0,2,1,1,0,13.14,0.5525769766381163,0.9832212647866914,0.0008833610390326978,0.18241695225844284,0.8175830477448819,925.5366850230972,4148.206043201536,5073.742728207764,3.860616720163865,1.0318421574362088e-11
"1,2,3,4,7,8-hexachlorodibenzofuran",Clc1cc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2cc1Cl,0.6693238538262688,0.6693238538262688,0,0,0,0,0,0,0,0,0,371.823680764,7.506399999999999,0.0,0,0,0,2,1,1,0,13.14,0.47369512472305586,0.9739101399292998,0.0006247763763267722,0.2269339977678353,0.7730660022458462,1237.3483241970646,4215.110700826863,5452.459024949329,3.813807412417429,3.697971093701944e-11
"1,2,3,6,7,8-hexachlorodibenzofuran",Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2c(Cl)c1Cl,0.09431067947124121,0.09431067947124121,0,0,0,0,0,0,0,0,0,371.8236807640001,7.506399999999999,0.0,0,0,0,2,1,1,0,13.14,0.4906789044646932,0.9762254743494916,0.0006567541623246133,0.21675752174056181,0.7832424783087549,1192.5961390734549,4309.3865813218,5501.982720123915,3.831088321387759,1.1163648807850384e-10
"1,2,3,4,6,7,8-heptachlorodibenzofuran",Clc1cc2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c23)c(Cl)c1Cl,0.7972746499701748,0.7972746499701748,0,0,0,0,0,0,0,0,0,405.78470841200004,8.159799999999999,0.0,0,0,0,2,1,1,0,13.14,0.426523111406531,0.966297406760921,0.00047196696377740173,0.25742828455148237,0.7425717154504251,1573.35528213083,4538.464500513062,6111.819782632234,3.864195517027333,5.589446195430755e-12
octachlorodibenzofuran,Clc1c(Cl)c(Cl)c2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c23)c1Cl,0.27443684570176036,0.27443684570176036,0,0,0,0,0,0,0,0,0,439.74573605999996,8.813199999999998,0.0,0,0,0,2,1,1,0,13.14,0.3822296726881585,0.9575326657726797,0.00038105303640778793,0.2883248063872857,0.7208394792537085,1891.7038059822582,4729.439702024339,6561.0164788986995,3.8539551964181644,0.011394822105976884
"1-chlorodibenzo[$b,e$][1,4]dioxin",Clc1cccc2Oc3ccccc3Oc12,2.3685764794526616,2.3685764794526616,1,0,0,0,0,0,0,0,0,218.013457144,4.238000000000001,0.0,0,1,0,2,0,2,0,18.46,0.4203332028049139,0.9651440589064859,0.0016114119146152669,0.2617192112885747,0.7382807887206833,458.1577075511147,1292.4119403536627,1750.5696478885707,2.829605434725081,2.0644417785925053e-11
"2-chlorodibenzo[$b,e$][1,4]dioxin",Clc1ccc2Oc3ccccc3Oc2c1,2.5932258375404675,2.5932258375404675,0,0,0,0,0,0,0,0,0,218.013457144,4.238000000000001,0.0,0,1,0,2,0,2,0,18.46,0.6609394497519678,0.9915281276634906,0.003180341723858311,0.12989215546803648,0.8701078445382899,273.5894190271783,1832.6918882857433,2106.2813072995964,3.1038045868014357,1.4502763412046204e-11
"2,3-dichlorodibenzo[$b,e$][1,4]dioxin",[Li+].[O-][S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,1.8971199848858813,1.8971199848858813,0,0,0,0,0,0,0,0,0,505.94567415,1.5025000000000004,1.0,0,0,0,0,0,3,0,57.199999999999996,0.534713569109921,0.9808012567267936,0.0008340644743996639,0.19500998641900924,0.980429840376196,1175.4844744848792,5909.851474004128,6027.81681118201,3.5994652564467127,0.23404986702895791
"2,7-dichlorodibenzo[$b,e$][1,4]dioxin",Clc1ccc2Oc3cc(Cl)ccc3Oc2c1,2.004161304777352,2.004161304777352,0,0,0,0,0,0,0,0,0,251.974484792,4.891400000000002,0.0,0,1,0,2,0,2,0,18.46,0.7560347122151884,0.9960051831123286,0.0031584136681468075,0.08929543780830526,0.910704562192808,288.34239522752637,2940.740773017257,3229.0831682411886,3.5719656225615406,2.8553669837370634e-12
"2,8-dichlorodibenzo[$b,e$][1,4]dioxin",Clc1ccc2Oc3ccc(Cl)cc3Oc2c1,0.7550225842780328,0.7550225842780328,0,0,0,0,0,0,0,0,0,251.974484792,4.891400000000002,0.0,0,1,0,2,0,2,0,18.46,0.6990909860091852,0.9935844021512836,0.0024635330071835944,0.11309304046525635,0.8869069595366901,360.0142384739696,2823.3314120947884,3183.345650562562,3.5465783099502035,4.289771629893424e-12
"1,2,4-trichlorodibenzo[$b,e$][1,4]dioxin",Clc1cc(Cl)c2Oc3ccccc3Oc2c1Cl,1.3103387429796496,1.3103387429796496,0,0,0,0,0,0,0,0,0,285.93551244000014,5.5448,0.0,0,1,0,2,0,2,0,18.46,0.34494764897967406,0.9467064222323398,0.0007153745668547765,0.32209773377663303,0.6779022662315773,947.6186289541292,1994.4034022193657,2942.02203114934,3.198763511439929,1.8270243143039497e-11
"1,2,3,4-tetrachlorodibenzo[$b,e$][1,4]dioxin",Clc1c(Cl)c(Cl)c2Oc3ccccc3Oc2c1Cl,0.8168008416855737,0.8168008416855737,1,0,0,0,0,0,0,0,0,319.8965400880001,6.198200000000001,0.0,0,1,0,2,0,2,0,18.46,0.35565682255791115,0.9499727155524015,0.0006260094866349226,0.31233289885312415,0.6876671011492812,1098.4930992752131,2418.5654728812424,3517.0585721479956,3.3050603875204603,3.767476470564806e-12
"1,2,3,7-tetrachlorodibenzo[$b,e$][1,4]dioxin",Clc1ccc2Oc3c(Cl)c(Cl)c(Cl)cc3Oc2c1,-0.3517855933323842,-0.3517855933323842,0,0,0,0,0,0,0,0,0,319.8965400880001,6.198200000000002,0.0,0,1,0,2,0,2,0,18.46,0.5815570389467264,0.9858625597858058,0.0010933848015383287,0.1675560002285156,0.8324439998363281,761.3458671321642,3782.4834564563484,4543.829323293874,3.756648865975407,1.5874139993145102e-10
"1,3,6,8-tetrachlorodibenzo[$b,e$][1,4]dioxin",Clc1cc(Cl)c2Oc3cc(Cl)cc(Cl)c3Oc2c1,0.43105612771013563,0.43105612771013563,1,1,0,0,0,0,0,0,0,319.8965400880001,6.198200000000002,0.0,0,1,0,2,0,2,0,18.46,0.43576232551598704,0.9679452870134988,0.0006896782657920321,0.2511611461758275,0.7488388538326065,1085.7799802820143,3237.261209898979,4323.041190144532,3.664243155136301,1.7040152284361893e-11
"2,3,7,8-tetrachlorodibenzo[$b,e$][1,4]dioxin",Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl,0.8342107860030735,0.8342107860030735,1,1,1,0,0,0,0,0,0,319.8965400880001,6.198200000000001,0.0,0,1,0,2,0,2,0,18.46,0.6894609072151208,0.9931007965479903,0.0014561093786682328,0.11726383882402616,0.8827361611770024,606.2292943847108,4563.5596231952595,5169.788917574653,4.007061464038028,3.470732462955978e-12
"1,2,3,4,7-pentachlorodibenzo[$b,e$][1,4]dioxin",Clc1ccc2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c1,-1.3913598434136514,-1.3913598434136514,0,0,0,0,0,0,0,0,0,353.8575677360001,6.851600000000001,0.0,0,1,0,2,0,2,0,18.46,0.471924703595911,0.9736572151170257,0.0006800704236996222,0.22801672625173336,0.7719832737518724,1135.1519590460043,3843.2194863753953,4978.371445403449,3.737345298820658,8.787916170739701e-12
"1,2,3,4,7,8-hexachlorodibenzo[$b,e$][1,4]dioxin",Clc1cc2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2cc1Cl,-0.018162728428023245,-0.018162728428023245,1,1,0,0,0,0,0,0,0,387.818595384,7.505000000000001,0.0,0,1,0,2,0,2,0,18.46,0.508340627314785,0.9784362768882345,0.0006185042983262235,0.20654890962939013,0.7934510904043222,1282.8546099865985,4928.045328103935,6210.89993788115,3.986249063033842,8.753934267448158e-11
"1,2,3,4,6,7,8-heptachlorodibenzo[$b,e$][1,4]dioxin",Clc1cc2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c(Cl)c1Cl,-1.620905054673211,-1.620905054673211,1,0,0,0,0,0,0,0,0,421.77962303199996,8.1584,0.0,0,1,0,2,0,2,0,18.46,0.4656631214808953,0.9727441200746852,0.00048721257652189706,0.2318811696971666,0.7681188303523255,1576.5578873923089,5222.432688381039,6798.990575436851,3.998249882121237,1.4733306789767743e-10
"octachlorodibenzo[$b,e$][1,4]dioxin",Clc1c(Cl)c(Cl)c2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c1Cl,-0.2354896196556832,-0.2354896196556832,0,0,0,0,0,0,0,0,0,455.74065067999993,8.8118,0.0,0,1,0,2,0,2,0,18.46,0.4159723734280448,0.9643063227579338,0.00037556050702439853,0.26478919141285134,0.7352108085900744,1957.6361061369823,5435.5512656633355,7393.1873717786875,4.010080568242389,7.0613677937169854e-12
cyanogen chloride,ClC#N,5.278514739251857,5.278514739251857,0,0,0,0,0,0,0,0,0,60.971926679999996,0.70628,0.0,0,0,0,0,0,1,0,23.79,0.9999999999990183,1.0,0.0,3.271536841576888e-13,0.9999999999996727,3.080597481443805e-11,94.1636188317519,94.16361883178273,1.2376744658897683,0.0
"N,N-dichloromethylamine",CN(Cl)Cl,5.713832810509703,5.713832810509703,0,0,0,0,0,0,0,0,0,98.96425445599999,1.2258,1.0,0,0,0,0,0,1,0,3.24,0.31480414723169237,0.9403669915161385,0.009331225298679772,0.3401616105131306,0.6994692161988791,74.96006085051268,154.13924848907794,220.36602171960595,1.499498540562818,0.30304270144319245
tris(2-chloroethyl)amine,[H+].[Cl-].ClCCN(CCCl)CCCl,0.6348782724359694,0.6348782724359694,0,0,0,0,0,0,0,0,0,238.98021013599998,-0.8786999999999998,1.0,0,0,0,0,0,1,0,3.24,0.18930771706026275,0.8634504306681654,0.0007002660259424237,0.5044336961176954,0.5955997114491796,850.5334963917699,1004.2499320081192,1686.1155448927857,2.710460985146719,0.4324846110174533
bis(2-chloroethyl)ethylamine,CCN(CCCl)CCCl,3.540459448995663,3.540459448995663,0,0,0,0,0,0,0,0,0,169.042504776,1.7858999999999998,1.0,0,0,0,0,0,1,0,3.24,0.309828200886891,0.9431786421276221,0.0020645186414891157,0.3322860951564105,0.8021347336930092,388.53353879838926,937.9154024731267,1169.2741419574072,2.7086490977215165,0.3591048403786785
1-amino-2-chlorobenzene,Nc1ccccc1Cl,-0.45339197081737126,-0.45339197081737126,0,0,0,0,0,0,0,0,0,127.01887687199999,1.9222,0.0,0,0,0,1,0,1,1,26.02,0.3188941413743535,0.937485283695468,0.0037290856342031197,0.3480249170022569,0.653066727135588,175.1278439802158,328.6263779145726,503.204901214243,1.9865972789575717,0.0046961687882264794
1-amino-3-chlorobenzene,Nc1cccc(Cl)c1,-1.826360049942835,-1.826360049942835,0,0,0,0,0,0,0,0,0,127.01887687199999,1.9222,0.0,0,0,0,1,0,1,1,26.02,0.42493307353948684,0.9660394245068105,0.005027362073624016,0.2583947180159657,0.7425399547098726,147.69971683670803,424.43956243646477,571.6050156550876,2.117231692159525,0.004425501770728364
1-amino-4-chlorobenzene,Nc1ccc(Cl)cc1,-1.565895247930163,-1.565895247930163,1,1,1,0,0,0,0,0,0,127.01887687199999,1.9222,0.0,0,0,0,1,0,1,1,26.02,0.6217292953677419,0.9889925262261926,0.009465456841070004,0.14796547931437776,0.8528914417454837,90.10568175059898,519.3803661085465,608.9642135998098,2.1852836605811294,0.004505381724435055
"3,4-dichlorobenzenamine",Nc1ccc(Cl)c(Cl)c1,0.6758745283172148,0.6758745283172148,0,0,0,0,0,0,0,0,0,160.97990452,2.5756000000000006,0.0,0,0,0,1,0,1,1,26.02,0.3340228560116107,0.9431232141891782,0.0023692439239967676,0.3324433829353105,0.6681697041346927,282.0181144571775,566.8212085729604,848.319229479309,2.288564922051573,0.0040751291910696005
"2,4,6-trichlorobenzenamine",Nc1c(Cl)cc(Cl)cc1Cl,-2.0014800002101243,-2.0014800002101243,0,0,0,0,0,0,0,0,0,194.940932168,3.229,0.0,0,0,0,1,0,1,1,26.02,0.25368105775079475,0.8859529105795837,0.0008805976411163289,0.46377520442080994,0.536621375965844,609.3831631045163,705.1002907409656,1313.962362143854,2.586384122356747,0.003353273383459744
"2,6-dichlorobenzenenitrile",Clc1cccc(Cl)c1C#N,-0.12330919642084215,-0.12330919642084215,1,0,0,0,0,0,0,0,0,170.964254456,2.8650800000000007,0.0,0,0,0,1,0,1,0,23.79,0.3070847889078583,0.9321559456700703,0.0018326067913674428,0.3620570299717115,0.6379429701117402,348.1068460058057,613.3628044027345,961.4696503283039,2.364209142536378,2.933813742386703e-10
"2,4,5,6-tetrachloro-1,3-dicyanobenzene",Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl,-1.826926301600548,-1.826926301600548,1,1,1,1,1,1,1,0,0,263.88155872,4.043560000000001,0.0,0,0,0,1,0,2,0,47.58,0.25007957313575313,0.8689785148940811,0.00046616039364673437,0.4948498162599207,0.505150183797138,1083.640289226182,1106.1964120949906,2189.836701196223,2.8696918454391365,5.661508111683013e-11
chlordimeform,CN(C)C=Nc1ccc(Cl)cc1C,-3.312696184003978,-3.312696184003978,0,0,0,0,0,0,0,0,0,196.076726096,2.8698200000000007,0.3,0,0,0,1,0,1,0,15.6,0.6420903638544027,0.9903139905003199,0.003539076530595849,0.13884595859920562,0.9426005843444326,266.3408310601675,1808.1406583592993,1918.2469100810492,3.1859479971367586,0.251935151817928
"3,3'-dichloro-(1,1'-biphenyl)-4,4'-diamine",Nc1ccc(cc1Cl)c2ccc(N)c(Cl)c2,-4.3605137942946905,-4.3605137942946905,1,1,0,0,0,0,0,0,0,252.02210368,3.8248000000000006,0.0,0,0,0,2,0,2,2,52.04,0.6041238692530819,0.987761430043429,0.0018412440281998146,0.15597229663808895,0.9127504858531141,495.7248859324263,2900.9839582871555,3178.2880461309346,3.603788149130125,0.10049315825896381
2-chloropyridine,Clc1ccccn1,0.30110509278392145,0.30110509278392145,0,0,0,0,0,0,0,0,0,113.003226808,1.7349999999999997,0.0,0,0,0,0,1,1,0,12.89,0.48917988232343435,0.9760288994245794,0.009088044063645894,0.21764096004209393,0.7823590400593561,86.08662486452486,309.45760015914874,395.54422498354563,1.866421342286889,1.8603700774639849e-10
3-chloropyridine,Clc1cccnc1,1.0498221244986776,1.0498221244986776,0,0,0,0,0,0,0,0,0,113.003226808,1.7349999999999997,0.0,0,0,0,0,1,1,0,12.89,0.49803097452325434,0.9771689098755839,0.009153531079541215,0.21246393005063952,0.7875360702633124,86.03631357340457,318.9091921409517,404.94550558722284,1.888471606276624,5.938891718396424e-10
simazine,CCNc1nc(Cl)nc(NCC)n1,-10.34731864998952,-10.34731864998952,1,1,1,1,1,1,1,1,1,201.07812306399998,1.3885999999999998,0.5714285714285714,0,0,0,0,1,5,2,62.730000000000004,0.36077941671694114,0.9530274772393958,0.0014007076887258428,0.3028838517100459,0.7204209648614532,514.32641561123,1223.3452872987402,1698.0978441320156,2.9186771423463793,0.08925771763099753
desethylterbuthylazine,CC(C)(C)Nc1nc(N)nc(Cl)n1,-7.696212639346407,-7.696212639346407,0,0,0,0,0,0,0,0,0,201.07812306399998,1.3175999999999999,0.5714285714285714,0,0,0,0,1,5,2,76.72,0.3907293922535669,0.9614682172198034,0.001929467784746334,0.27491610952465656,0.802305820944277,415.8171633063859,1213.506662618218,1512.523816903106,2.7910434948229264,0.2809849637131284
atrazine,CCNc1nc(Cl)nc(NC(C)C)n1,-8.843766247957944,-8.843766247957944,1,1,1,1,1,1,1,1,1,215.09377312799998,1.7770999999999997,0.625,0,0,0,0,1,5,2,62.730000000000004,0.24052608447252632,0.9108911778008703,0.0009706356447713834,0.4126466553899877,0.6676694316786844,687.868238999138,1112.9827182733916,1666.9667135652453,2.835307313425698,0.28323987463653727
propazine,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,-8.430016497843848,-8.430016497843848,1,0,0,0,0,0,0,0,0,229.10942319199998,2.1655999999999995,0.6666666666666666,0,0,0,0,1,5,2,62.730000000000004,0.25421886849720227,0.9166433784901029,0.0007672776833108141,0.3997060378206086,0.6666481966930788,868.8486726428462,1449.1059579052087,2173.7191596610123,3.126759144926949,0.18598252090011602
terbuthylazine,CCNc1nc(Cl)nc(NC(C)(C)C)n1,-5.646836491938523,-5.646836491938523,0,0,0,0,0,0,0,0,0,229.10942319199998,2.1672000000000002,0.6666666666666666,0,0,0,0,1,5,2,62.730000000000004,0.3458065943861945,0.9511554692148003,0.0011272442258653346,0.3087122825265836,0.7572713841908764,671.7899873113594,1647.9011765041682,2176.1038524714695,3.1281932569592117,0.16533541708863356
cyanazine,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,-17.675147163095183,-17.675147163095183,1,1,1,1,1,1,1,0,0,240.08902209599998,1.6708799999999997,0.5555555555555556,0,0,0,0,1,6,2,86.52,0.3359044960074431,0.9500797447820925,0.0012305063128981695,0.31200717708859543,0.8282448228755049,673.092705168467,1786.7715530554979,2157.298788602354,3.0969654967283344,0.16632989786413785
anilazine,Clc1nc(Cl)nc(Nc2ccccc2Cl)n1,-10.46310334047155,-10.46310334047155,0,0,0,0,0,0,0,0,0,273.9579792000001,3.575400000000001,0.0,0,0,0,1,1,4,1,50.7,0.41989763063578195,0.9650613385560167,0.0008615162411278298,0.26202406917012255,0.7379759324187392,856.6013003453523,2412.568987786513,3269.170282937606,3.444589534528526,2.460031281583214e-09
penconazole,CCCC(Cn1cncn1)c2ccc(Cl)cc2Cl,-7.090076835776092,-7.090076835776092,0,0,0,0,0,0,0,0,0,283.06430284000044,4.168800000000003,0.38461538461538464,0,0,0,1,1,3,0,30.71,0.3693522518786395,0.9569528146819706,0.0009555097828478629,0.29024353648661005,0.9017084045335872,943.6935348229272,2931.8013484620687,3251.3851858556827,3.541035913548555,0.31000913809656694
myclobutanil,CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2,-7.740664401917241,-7.740664401917241,0,0,0,0,0,0,0,0,0,288.11417422400046,3.583280000000002,0.4,0,0,0,1,1,4,0,54.5,0.2984324149868041,0.9401854003604241,0.0006853627153973903,0.34066319576542065,0.8347255732862255,1217.9325699126061,2984.294973103934,3575.180956005796,3.6695887646247938,0.3353977081273165
trichloronitromethane,[O-][N+](=O)C(Cl)(Cl)Cl,5.334509910213099,5.334509910213099,0,0,0,0,0,0,0,0,0,162.89946128,1.5908,1.0,0,0,0,0,0,2,0,43.14,0.0068108238789765215,0.4956016020280239,0.0027021486067341036,0.8685499709672762,0.9180698843369058,339.7555123537458,359.1264916882734,391.17554972153306,1.820924057201304,0.6262703136073915
"2-chloro-N,N-di-2-propenylacetamide",ClCC(=O)N(CC=C)CC=C,-4.5217885770490405,-4.5217885770490405,0,0,0,0,0,0,0,0,0,173.060741684,1.4258,0.375,0,0,1,0,0,1,0,20.310000000000002,0.2537774179559127,0.9244817187185672,0.001811519763235922,0.38122637861927144,0.7687574881951652,424.3715712060087,855.7614095943234,1113.1747303085397,2.625159116044228,0.39560340905266717
dimethazone,CC1(C)CON(Cc2ccccc2Cl)C1=O,-5.480638923341991,-5.480638923341991,0,0,0,0,0,0,0,0,0,239.071306368,2.6400000000000006,0.4166666666666667,0,1,1,1,0,2,0,29.54,0.45422634901814785,0.9720267336603993,0.0016492578554883294,0.23487023874789914,0.877508753116953,532.0628003661266,1987.8626045521921,2265.3478925323643,3.1593849607807387,0.18319086821341599
2-chloronitrobenzene,[O-][N+](=O)c1ccccc1Cl,0.8972610762127794,0.8972610762127794,1,0,0,0,0,0,0,0,0,156.993056048,2.2482000000000006,0.0,0,0,0,1,0,2,0,43.14,0.19758977901280975,0.8768573204101282,0.001845348726298516,0.4807507042565509,0.6171322604578588,334.42581971795147,429.2972641551767,695.6325113139851,2.1520288674699173,0.08428126097065203
3-chloronitrobenzene,[O-][N+](=O)c1cccc(Cl)c1,1.2609928290147105,1.2609928290147105,1,0,0,0,0,0,0,0,0,156.993056048,2.2482000000000006,0.0,0,0,0,1,0,2,0,43.14,0.4579126932738564,0.9715723013285333,0.0034713347374538154,0.23674303219139822,0.7632569679601514,219.87420565496708,708.8720541738272,928.7462596880431,2.4279015123930887,4.543677955795575e-10
4-chloronitrobenzene,[O-][N+](=O)c1ccc(Cl)cc1,0.7648723077816229,0.7648723077816229,1,1,0,0,0,0,0,0,0,156.993056048,2.2481999999999998,0.0,0,0,0,1,0,2,0,43.14,0.673021196480127,0.9922207464177556,0.006822742076914604,0.1244909248828675,0.8755090752428608,128.32217096484254,902.4531333532317,1030.7753041884766,2.5577879041739964,5.107873923504866e-10
"1,2-dichloro-4-nitrobenzene",[O-][N+](=O)c1ccc(Cl)c(Cl)c1,-0.1823215567939546,-0.1823215567939546,0,0,0,0,0,0,0,0,0,190.954083696,2.901600000000001,0.0,0,0,0,1,0,2,0,43.14,0.4530206459276395,0.9708078350585136,0.00236668513739132,0.2398585987389272,0.7601414013919194,321.18400093972184,1017.8716037807022,1339.055604545213,2.640873267837192,3.2751270390315044e-10
"1,4-dichloro-2-nitrobenzene",[O-][N+](=O)c1cc(Cl)ccc1Cl,0.19845093872383823,0.19845093872383823,0,0,0,0,0,0,0,0,0,190.954083696,2.9016,0.0,0,0,0,1,0,2,0,43.14,0.35989300181965156,0.9543489699332187,0.0020733097969459404,0.2986938961334907,0.7586059226958906,365.89125455990427,929.2699863130925,1224.970644851685,2.561798054318439,0.08255659682556842
pentachloronitrobenzene,[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0.8877999194857755,0.8877999194857755,1,1,0,0,0,0,0,0,0,292.83716664,4.8618,0.0,0,0,0,1,0,2,0,43.14,0.2280816843732868,0.8708159934911023,0.00046416265541883087,0.49160909824789073,0.541329168740157,1166.2488621616833,1284.2002504595564,2372.3093537492055,2.8574231830001726,0.07994948987386231
4-chloro-2-nitrophenol,Oc1ccc(Cl)cc1[N+]([O-])=O,0.24846135929849955,0.24846135929849955,0,0,0,0,0,0,0,0,0,172.987970668,1.9538,0.0,0,0,0,1,0,3,1,63.37,0.4039827477148728,0.9618879000790098,0.002474521099995687,0.2734440851099051,0.7265559148909473,293.6147583838399,780.1504988389592,1073.7652572218838,2.48734546929762,1.3867973738507057e-12
2-chloro-4-nitrobenzenamine,Nc1ccc(cc1Cl)[N+]([O-])=O,-6.907755278982137,-6.907755278982137,0,0,0,0,0,0,0,0,0,172.00395508,1.8304,0.0,0,0,0,1,0,3,1,69.16,0.43535996833224433,0.9678911475529264,0.0026989932113468656,0.2513697008167038,0.7491122548029544,277.55247832917985,827.14011351325,1104.160435515529,2.5297901902487627,0.003191584954478765
"1-chloro-2,4-dinitrobenzene",[O-][N+](=O)c1ccc(Cl)c(c1)[N+]([O-])=O,-1.3862943611198906,-1.3862943611198906,0,0,0,0,0,0,0,0,0,201.978134256,2.1564000000000005,0.0,0,0,0,1,0,4,0,86.28,0.38511170634346675,0.9597892326318994,0.0019041645695364508,0.28072162176054366,0.7695182811911678,404.12383126028817,1107.7902516717215,1439.589258304467,2.6992139007149567,0.06462516719935452
botran,Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O,-4.787491742782046,-4.787491742782046,0,0,0,0,0,0,0,0,0,205.964982728,2.4838000000000005,0.0,0,0,0,1,0,3,1,69.16,0.2649239422723189,0.903293348572104,0.0008812034508832591,0.4290234567309762,0.571319257824026,648.3397871982618,863.3770490366612,1511.1989263673531,2.7020667190047347,0.0024924400825366753
4-chloro-5-methyl-2-nitrophenol,Cc1cc(O)c(cc1Cl)[N+]([O-])=O,1.0216512475319812,1.0216512475319812,0,0,0,0,0,0,0,0,0,187.003620732,2.262220000000001,0.14285714285714285,0,0,0,1,0,3,1,63.37,0.34972095873029935,0.9516814194200145,0.0020073789107518513,0.3070870819990748,0.7466421003761751,371.9487618291879,904.3447967808012,1211.2159176735038,2.5749677440189283,0.08245636544539703
"3-amino-2,5-dichlorobenzoic acid",Nc1cc(Cl)cc(C(O)=O)c1Cl,-1.2809338454620642,-1.2809338454620642,0,0,0,0,0,0,0,0,0,204.96973376,2.2738,0.0,0,0,0,1,0,3,2,63.32,0.29533500144724295,0.9298545044128882,0.0012326152399199555,0.3679274393451267,0.6503747490909023,527.638088535346,932.6906687165632,1434.081919724411,2.6503422179652203,0.037363339353983845
chloraniformethan,Clc1ccc(NC(NC=O)C(Cl)(Cl)Cl)cc1Cl,-23.85876005287556,-23.85876005287556,0,0,0,0,0,0,0,0,0,333.90010124400015,3.847600000000001,0.2222222222222222,0,0,1,1,0,2,2,41.129999999999995,0.493733074077281,0.9771795053192637,0.0009392880444249846,0.2124151933925607,0.8864356301085694,943.7314095179711,3938.3112539567014,4442.862087430243,3.7226988939787753,0.19936137531438192
monuron,CN(C)C(=O)Nc1ccc(Cl)cc1,-8.927560800731987,-8.927560800731987,1,1,1,0,0,0,0,0,0,198.055990652,2.4335000000000004,0.2222222222222222,0,0,2,1,0,1,1,32.34,0.741331552833311,0.995456599047631,0.004663471654243227,0.09521638205962389,0.923967604678792,198.12870607631697,1922.6156467151757,2080.825817896022,3.251945426296127,0.08487926914600852
monolinuron,CON(C)C(=O)Nc1ccc(Cl)cc1,-5.241452983883866,-5.241452983883866,0,0,0,0,0,0,0,0,0,214.050905272,2.365100000000001,0.2222222222222222,0,0,2,1,0,2,1,41.57,0.7519277198674499,0.9958513818658535,0.00415479028847405,0.09099464399551191,0.9423291819974368,226.80547430073312,2348.76919877715,2492.5145518665886,3.435893220940655,0.1422483575974745
diuron,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-8.312456626663385,-8.312456626663385,1,1,1,0,0,0,0,0,0,232.0170183,3.0869000000000018,0.2222222222222222,0,0,2,1,0,1,1,32.34,0.6209929905392847,0.9890026835944811,0.002256705624985812,0.14789757213326685,0.8714522473135573,386.1612421509501,2275.365832203178,2611.004606640802,3.3629880764809204,0.08375620114378438
linuron,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-6.882108631788363,-6.882108631788363,1,1,1,0,0,0,0,0,0,248.01193292,3.0185000000000013,0.2222222222222222,0,0,2,1,0,2,1,41.57,0.656334588996118,0.991300392032025,0.002199602841710294,0.1316188920981843,0.9012956020876197,409.75379054648806,2805.898784520889,3113.1837080107184,3.5642050750470538,0.1435540928744132
propanil,CCC(=O)Nc1ccc(Cl)c(Cl)c1,-6.49778655019799,-6.49778655019799,1,1,1,0,0,0,0,0,0,217.006119268,3.3419000000000016,0.2222222222222222,0,0,1,1,0,1,1,29.1,0.6352280559987433,0.9899261954861214,0.0026142823826960254,0.14158434761785496,0.8611421237708576,329.39904635810205,2003.465772321992,2326.5216240369364,3.2684245325522863,0.03899288179964292
methazole,CN1C(=O)ON(C1=O)c2ccc(Cl)c(Cl)c2,-3.7612001156935624,-3.7612001156935624,0,0,0,0,0,0,0,0,0,259.9755474120001,1.4359999999999997,0.1111111111111111,0,0,0,1,1,5,0,57.14,0.5957864527400345,0.9870431703480296,0.001754632150803886,0.16045491537908912,0.8406757038904236,479.1179185365248,2510.2552480900767,2985.997140720593,3.382937081615701,0.019389269580243826
chlortoluron,CN(C)C(=O)Nc1ccc(C)c(Cl)c1,-10.504222389590037,-10.504222389590037,1,0,0,0,0,0,0,0,0,212.071640716,2.7419200000000012,0.3,0,0,2,1,0,1,1,32.34,0.5495434049603729,0.9831281950647488,0.0022044059439868986,0.18291788340326143,0.8451576889180504,383.39476049020914,1771.4453266706516,2095.993859960514,3.1612493018715337,0.0781680694426371
metoxuron,COc1ccc(NC(=O)N(C)C)cc1Cl,-6.536691597591305,-6.536691597591305,0,0,0,0,0,0,0,0,0,228.066555336,2.4421,0.3,0,0,2,1,0,2,1,41.57,0.56545846246888,0.9845939157628639,0.001962386824385721,0.17485657277537553,0.8497685702600595,433.02806546617506,2104.431273203426,2476.475768642979,3.311015504094981,0.06899312325867511
chlorpropham,CC(C)OC(=O)Nc1cccc(Cl)c1,-4.047497887962434,-4.047497887962434,1,1,1,0,0,0,0,0,0,213.055656304,3.2969000000000017,0.3,0,0,1,1,0,2,1,38.33,0.5993186258231544,0.9874336080443199,0.002381293537636204,0.1580343940557769,0.8753014025061048,367.5739209265963,2035.873079616853,2325.910907703194,3.326751916819643,0.11808256367735728
pyrazon,NC1=C(Cl)C(=O)N(N=C1)c2ccccc2,-2.456533573508803,-2.456533573508803,1,1,1,1,1,1,1,1,1,221.035589556,1.4680999999999997,0.0,0,0,0,1,1,4,1,60.910000000000004,0.5404118444889235,0.9820075140700556,0.002125693906782976,0.1888418447006634,0.8115931010486199,381.8014900728978,1640.883437695832,2021.8055520379935,3.0205496734267405,0.003562966718509238
chlorbufam,CC(OC(=O)Nc1cccc(Cl)c1)C#C,-7.003065458786462,-7.003065458786462,0,0,0,0,0,0,0,0,0,223.04000624,2.9102000000000006,0.18181818181818182,0,0,1,1,0,2,1,38.33,0.6333222269837252,0.9898587248662172,0.002320097326984992,0.1420552878502816,0.8936474349002509,385.1767012126003,2423.0859423181846,2711.456272001329,3.512774682053833,0.10827791672386715
zarilamid,Clc1ccc(cc1)C(=O)NCOCCC#N,-11.918390573078392,-11.918390573078392,0,0,0,0,0,0,0,0,0,238.050905272,1.9575799999999997,0.2727272727272727,0,0,1,1,0,3,1,62.12,0.520906066373863,0.9803086989891526,0.0015775044498310188,0.1974711489969986,0.8731333569193559,553.4902655982272,2447.2983323316325,2802.891806775479,3.486857433087537,0.23681992327898177
cloethocarb,CNC(=O)Oc1ccccc1OC(CCl)OC,-13.122363377404328,-13.122363377404328,0,0,0,0,0,0,0,0,0,259.0611356080001,1.9949000000000001,0.36363636363636365,0,0,1,1,0,4,1,56.790000000000006,0.1594407086584145,0.8780684519360039,0.0007578564912577747,0.4785350496198891,0.8150980805286,1075.5309084650373,1831.9727671680187,2247.5488667326567,3.1504658272447847,0.34942072557828885
cyclanilide,OC(=O)C1CC1C(=O)Nc2ccc(Cl)cc2Cl,-9.546812608597396,-9.546812608597396,0,0,0,0,0,0,0,0,0,272.99594850800025,2.6526000000000005,0.2727272727272727,1,0,1,1,0,3,2,66.39999999999999,0.6054067696199507,0.9878673071257069,0.0015977673681857299,0.15530030106926507,0.9097657789886824,569.3981471293437,3335.5952648591424,3666.432989562512,3.716353011253821,0.13921982916488726
propachlor,CC(C)N(C(=O)CCl)c1ccccc1,-4.105851959679343,-4.105851959679343,1,0,0,0,0,0,0,0,0,211.076391748,2.666800000000001,0.36363636363636365,0,0,1,1,0,1,0,20.310000000000002,0.18439244726266618,0.8905408990281356,0.001091271569248675,0.4549031843790062,0.7453622052394269,683.0217392656881,1119.1361311319874,1501.4661640544225,2.793367575377982,0.516531358797136
barban,ClCC#CCOC(=O)Nc1cccc(Cl)c1,-6.733259013075674,-6.733259013075674,0,0,0,0,0,0,0,0,0,257.001033888,3.130700000000001,0.18181818181818182,0,0,1,1,0,2,1,38.33,0.7382957104380619,0.9952300280280111,0.002112355639227809,0.09755609315344847,0.9790406732830869,463.4828790671746,4651.360825441891,4750.937271935957,4.371730378443695,0.24579474011794125
propyzamide,CC(C)(NC(=O)c1cc(Cl)cc(Cl)c1)C#C,-1.6486586255873819,-1.6486586255873819,0,0,0,0,0,0,0,0,0,255.021769332,3.1350000000000016,0.25,0,0,1,1,0,1,1,29.1,0.3902257650198258,0.961040155476675,0.0009466350459121658,0.27640879067310486,0.782124231240458,826.2151656204666,2337.85220678581,2989.105967319219,3.465793290779209,0.20908253124933857
"2,4,6-trichlorophenyl 4-nitrophenyl ether",[O-][N+](=O)c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1,-2.0918640616783932,-2.0918640616783932,0,0,0,0,0,0,0,0,0,316.94132609200017,5.3473000000000015,0.0,0,0,0,2,0,3,0,52.370000000000005,0.44871268301942585,0.9704758948368933,0.0009671162508043548,0.2411981292227013,0.938987013090126,970.9143159461611,3779.780284510278,4025.3807899550643,3.711514331946751,0.2847466912041675
nitrofen,[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1,-1.1939224684724346,-1.1939224684724346,0,0,0,0,0,0,0,0,0,282.9802984440002,4.693900000000002,0.0,0,0,0,2,0,3,0,52.370000000000005,0.5797426007514245,0.9854250182580917,0.0015379964537049404,0.17011035650729683,0.9637270350933596,626.6120008091043,3549.9480342795737,3683.5617400062642,3.7193371776137543,0.2657732081302756
buturon,CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1,-9.472704636443673,-9.472704636443673,0,0,0,0,0,0,0,0,0,236.071640716,2.825400000000001,0.25,0,0,2,1,0,1,1,32.34,0.6664139695147642,0.9917141792452819,0.0025219165787589704,0.12846395091175133,0.9636258969800575,382.1006234291285,2866.189723850783,2974.3801332376393,3.6255378233721367,0.2685482760073546
procymidone,CC12CC1(C)C(=O)N(C2=O)c3cc(Cl)cc(Cl)c3,0.16251892949777474,0.16251892949777474,0,0,0,0,0,0,0,0,0,283.01668395200034,3.2829000000000024,0.38461538461538464,1,1,2,1,0,2,0,37.38,0.3732560688791732,0.9566984774037497,0.0007964006161246578,0.29108078489200756,0.7448462256162441,935.2657576292684,2393.2502785325746,3213.079688431707,3.392806848638836,0.1560755730418177
niclosamide,Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+]([O-])=O,-9.615805480084347,-9.615805480084347,0,0,0,0,0,0,0,0,0,325.9861120960002,3.8595000000000006,0.0,0,0,1,2,0,4,2,92.47,0.5748679824861732,0.9852837715142087,0.0008761910265680584,0.17092656198126957,0.8290734419233202,946.2245295648684,4589.629712698402,5535.854220648031,4.113739461441768,5.241560657265801e-09
fenhexamid,CC1(CCCCC1)C(=O)Nc2ccc(O)c(Cl)c2Cl,-12.206072645530174,-12.206072645530174,0,0,0,0,0,0,0,0,0,301.0636341440005,4.607900000000003,0.5,1,0,1,1,0,2,2,49.33,0.5368733601489322,0.9819413508559565,0.0012090794319468154,0.18918557946941764,0.8865351739490905,733.2315400664984,3435.967755792363,3875.7263747210036,3.648363242681289,0.2501021633798139
2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide,CCOCN(C(=O)CCl)c1c(C)cccc1CC,-10.51867319162636,-10.51867319162636,0,0,0,0,0,0,0,0,0,269.11825656000036,3.1232200000000017,0.5,0,0,1,1,0,2,0,29.54,0.11616329013482617,0.8416599830097522,0.0007032636647822586,0.5400078453134026,0.8696530931469517,1236.596082944524,1991.4703422169316,2289.9594768421275,3.1979998107832746,0.4684284211065588
alachlor,CCc1cccc(CC)c1N(COC)C(=O)CCl,-6.099629185575548,-6.099629185575548,1,1,0,0,0,0,0,0,0,269.11825656000036,2.9871000000000016,0.5,0,0,1,1,0,2,0,29.54,0.03573328640261792,0.694860112839634,0.0006196637466389064,0.7191449252998253,0.8547546770975516,1379.384677147554,1639.4963835933424,1918.0899824502858,3.0249406374412158,0.6388292317371155
bifenox,COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O,-1.23574181472793,-1.23574181472793,0,0,0,0,0,0,0,0,0,340.9857777480002,4.480500000000003,0.07142857142857142,0,0,0,2,0,5,0,78.66999999999999,0.4196215730668898,0.9657147610242379,0.0007662949058299793,0.2596054705507938,0.941247569270943,1228.3098349081038,4453.464112161833,4731.448194454652,3.901031447257056,0.23342722972247928
metolachlor,CCc1cccc(C)c1N(C(C)COC)C(=O)CCl,-6.364044818258556,-6.364044818258556,1,1,0,0,0,0,0,0,0,283.1339066240006,3.1641200000000014,0.5333333333333333,0,0,1,1,0,2,0,29.54,0.0753840009526043,0.7674205540078173,0.0004941570694685842,0.6411440503399645,0.7257341683217344,1468.63054919398,1662.3961021334121,2290.640532989807,3.090622762988003,0.5760064988211426
clonitralid,NCCO.Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+]([O-])=O,-10.165851817003619,-10.165851817003619,0,0,0,0,0,0,0,0,0,387.03887594000037,2.796900000000001,0.13333333333333333,0,0,1,2,0,6,4,138.72000000000003,0.5683195551097516,0.9847441040070218,0.0008414456830075477,0.17400876306498986,0.8317434853109678,988.4696090401204,4724.780196500429,5680.573734501754,3.830787535402354,0.04025203259640128
chloroxuron,CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,-10.48192815093217,-10.48192815093217,0,0,0,0,0,0,0,0,0,290.0822054000004,4.225800000000003,0.13333333333333333,0,0,2,2,0,2,1,41.57000000000001,0.7551930808693211,0.9959035903968021,0.001909307266951004,0.09042145008104191,0.977308650722174,511.86556906728276,5532.433379556785,5660.886533101534,4.486568371855275,0.16466343754023563
CGA 80000,COCC(=O)N(C1CCOC1=O)c2c(C)ccc(Cl)c2C,-15.29711509888849,-15.29711509888849,0,0,0,0,0,0,0,0,0,311.09243573600054,2.25174,0.4666666666666667,0,1,1,1,0,4,0,55.839999999999996,0.15079215172664265,0.8706971811717334,0.0005576438545437247,0.4918194980880663,0.7828082948300576,1403.7782151666802,2234.334415788943,2854.2549057608053,3.226806119986344,0.6072816071067055
butenachlor,CCc1cccc(CC)c1N(COC\C=C/C)C(=O)CCl,-4.605170185988091,-4.605170185988091,0,0,0,0,0,0,0,0,0,309.14955668800064,3.9334000000000033,0.47058823529411764,0,0,1,1,0,2,0,29.54,0.1576230593397899,0.8719435100670425,0.0006203367966921466,0.48960649020613006,0.9355497859505778,1508.1320194759644,2881.7685554207665,3080.2941742888725,3.4720368411177462,0.42679364221294785
butachlor,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,-4.931332779007937,-4.931332779007937,0,0,0,0,0,0,0,0,0,311.1652067520007,4.1574000000000035,0.5882352941176471,0,0,1,1,0,2,0,29.54,0.17182336883972,0.8843996144878917,0.000558705935255715,0.46673045957347636,0.8965570380596393,1604.7029062780452,3082.5236603008693,3438.1790889424915,3.6093796470108117,0.3492574152399279
$\alpha$-cypermethrin,CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-2.3025850929940455,-2.3025850929940455,1,1,1,1,0,0,0,0,0,415.07419882800053,6.177980000000004,0.2727272727272727,1,0,0,2,0,4,0,59.32000000000001,0.38560613272670763,0.9605267565433162,0.0004445725603356973,0.2781876164827921,0.8832194038713532,1986.6709794334433,6307.492692624088,7141.478849962875,4.305683138751721,0.21278931804927534
$\delta$-cypermethrin,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-4.0874213083933055,-4.0874213083933055,1,1,1,0,0,0,0,0,0,415.07419882800053,6.177980000000004,0.2727272727272727,1,0,0,2,0,4,0,59.32000000000001,0.4957196463961183,0.9767717857791832,0.00047160306331733804,0.2142822402947694,0.9495686543922472,2013.4912774162576,8922.569599312488,9396.444962711204,4.941686190332623,0.27070124869246925
fenvalerate,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3,-4.5895079222466455,-4.5895079222466455,1,0,0,0,0,0,0,0,0,419.1288212440006,6.679980000000006,0.2,0,0,0,3,0,4,0,59.32000000000001,0.4006203918721178,0.9632813964841264,0.00035772746521777436,0.26849385688985694,0.8886737681589003,2484.220124439986,8222.390204733414,9252.428168064482,4.875034973620677,0.3106017695915464
esfenvalerate,CC(C)[C@@H](C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3,-3.1780538303479458,-3.1780538303479458,0,0,0,0,0,0,0,0,0,419.1288212440006,6.679980000000006,0.2,0,0,0,3,0,4,0,59.32000000000001,0.32863821700688584,0.9482869960950433,0.00032454192119815196,0.3174141979134511,0.8467681176928025,2609.11784390344,6960.362264964691,8219.915369428008,4.602444104414117,0.2649881100773834
picloram,Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl,-10.292001884806453,-10.292001884806453,0,0,0,0,0,0,0,0,0,239.926010376,2.3222,0.0,0,0,0,0,1,4,2,76.21000000000001,0.3008363846633562,0.9312261357517027,0.0009678570222843901,0.364441880267556,0.6467394242184529,668.2179385256538,1185.8211369594774,1833.537731819076,2.7633254836044028,0.018847255533211465
"[(3,5,6-trichloro-2-pyridinyl)oxy]-acetic acid",OC(=O)COc1nc(Cl)c(Cl)cc1Cl,-9.30150115037316,-9.30150115037316,0,0,0,0,0,0,0,0,0,254.925676028,2.5052000000000003,0.14285714285714285,0,0,0,0,1,4,1,59.42,0.40153359255648163,0.961432117541746,0.001003037782292612,0.2750423301224638,0.7262181291186027,724.0187178779136,1911.6894425306646,2632.39013993061,3.204733778794151,0.028283959101991746
imidacloprid,[O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2,-22.31250104206299,-22.31250104206299,0,0,0,0,0,0,0,0,0,255.05230224,0.6879,0.3333333333333333,0,1,0,0,1,5,1,83.66,0.5381925220633443,0.9820478646903298,0.0016237551321780833,0.1886318940613274,0.8948544561624127,551.101849305361,2614.3826212650733,2921.5730035886113,3.4502698594548646,0.32379891529329835
terbacil,CC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C,-11.037862911901946,-11.037862911901946,0,0,0,0,0,0,0,0,0,216.066555336,1.25342,0.5555555555555556,0,0,0,0,1,3,1,54.86,0.28836607460149805,0.9351853936132888,0.0014663811695039013,0.35415855146015873,0.7436773874568033,507.1514848410121,1064.9385416120074,1431.9899456050955,2.632954534735234,0.2828548899134302
triforine,ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl,-7.8632667240095735,-7.8632667240095735,0,0,0,0,0,0,0,0,0,431.9247917680004,1.4885999999999997,0.8,0,1,2,0,0,4,2,64.68,0.5104861601984935,0.9787737258500788,0.0006540527289157716,0.2049438791121971,0.9329876405826059,1426.4715967613604,6493.877129611125,6960.303488646443,4.13588381517629,0.31403843898646555
fenpiclonil,Clc1cccc(c1Cl)c2c[nH]cc2C#N,-7.549609165154532,-7.549609165154532,0,0,0,0,0,0,0,0,0,235.990803552,3.8601800000000015,0.0,0,0,0,1,1,1,1,39.58,0.2858942645081621,0.9355394007516462,0.0014432871945564978,0.35322235155953946,0.893497743533389,619.0713441533363,1565.9791817957775,1752.639212722599,2.881708494375326,0.35075293216095915
fenchlorazole-ethyl,CCOC(=O)c1nn(c2ccc(Cl)cc2Cl)c(n1)C(Cl)(Cl)Cl,-7.901007051992421,-7.901007051992421,0,0,0,0,0,0,0,0,0,400.90591489600024,4.5775000000000015,0.25,0,0,0,1,1,5,0,57.01,0.2837959721678573,0.9355391889739904,0.00041790448173299174,0.3532229124701405,0.8003332321158169,1915.1104309696473,4339.261319029583,5421.818243830771,3.8038604221918164,0.15304180555872662
vinclozoline,CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C,-7.780774840018327,-7.780774840018327,1,1,1,1,1,1,1,0,0,284.99594850800025,3.4213000000000022,0.16666666666666666,0,1,2,1,0,3,0,46.61,0.3499746492375403,0.9523140881108695,0.0007949887176908516,0.30511944806184194,0.7638597915525768,960.8435623731959,2405.450612640945,3149.0734808174243,3.3743094750575007,0.2515231198035002
forchlorfenuron,Clc1cc(NC(=O)Nc2ccccc2)ccn1,-15.068273526459642,-15.068273526459642,0,0,0,0,0,0,0,0,0,247.05123962,3.3790000000000004,0.0,0,0,2,1,1,2,2,54.02,0.6927275739793535,0.993289721808952,0.0023014538382809583,0.11565262015490485,0.9148573257508376,397.512785411407,3144.4811481672527,3437.127363642772,3.7534922396911843,0.09269832264318464
myclozolin,COCC1(C)OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2,-5.91350300563827,-5.91350300563827,0,0,0,0,0,0,0,0,0,303.0065131920003,2.8817000000000013,0.3333333333333333,0,1,2,1,0,4,0,55.84,0.3083643610120335,0.9429756737091335,0.0007561863101451709,0.3328616511297233,0.8240837950536875,1089.7893601055562,2698.051123152412,3274.0009442566934,3.407336816456942,0.3576570094444368
clofencet,CCC1=C(C(O)=O)C(=O)C=NN1c2ccc(Cl)cc2,-21.46064734150016,-21.46064734150016,1,1,1,1,0,0,0,0,0,278.0458198920003,2.1465000000000005,0.15384615384615385,0,0,0,1,1,5,1,72.19,0.5522764799094235,0.9833275311641952,0.0014916298263458595,0.18184324693132997,0.9149055253978303,613.3596347018164,3085.988225103578,3373.012993622146,3.5620713911849,0.3204091514212153
chlozolinate,CCOC(=O)C1(C)OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2,-6.0867747269123065,-6.0867747269123065,0,0,0,0,0,0,0,0,0,331.0014278120003,2.798400000000001,0.3076923076923077,0,1,2,1,0,5,0,72.91,0.32271963781425783,0.946685194404636,0.0006685275578804205,0.3221601196533434,0.8603067063197652,1286.8679775107316,3436.4934815392994,3994.498074111255,3.622680211920944,0.33598197744507874
monalide,CCCC(C)(C)C(=O)Nc1ccc(Cl)cc1,-5.991464547107982,-5.991464547107982,0,0,0,0,0,0,0,0,0,239.107691876,4.104800000000003,0.46153846153846156,0,0,1,1,0,1,1,29.1,0.5843731984037152,0.9856132736094422,0.002155391458642367,0.16901619710808452,0.9823264022752167,455.75312936145815,2648.848687590652,2696.5056435982146,3.4782818646786775,0.3941256545010096
etaconazole,CCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,-8.974618038455112,-8.974618038455112,0,0,0,0,0,0,0,0,0,327.05413208000044,3.263300000000002,0.42857142857142855,0,1,0,1,1,5,0,49.17,0.31405736222264136,0.9432168027418628,0.0007607029145532598,0.33217775817386974,0.9152457632670785,1203.1579553031916,3315.0480248468066,3622.0304511581116,3.521558319154655,0.3563895023003134
triadimenol,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2,-15.497085214976586,-15.497085214976586,0,0,0,0,0,0,0,0,0,295.10875449600053,2.916100000000001,0.42857142857142855,0,0,0,1,1,5,1,60.17,0.3198180141680384,0.9456020041841898,0.0007109698788905876,0.32532575932877394,0.7881138655255764,1108.505281201738,2685.3956598024247,3407.3701495044647,3.489092807843853,0.29153975882594
triadimefon,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,-11.695247021764184,-11.695247021764184,0,0,0,0,0,0,0,0,0,293.0931044320005,3.1243000000000016,0.35714285714285715,0,0,0,1,1,5,0,57.010000000000005,0.4268428435475052,0.9677246897810178,0.000984294799366836,0.2520097712157863,0.8940333441613083,908.2983520144677,3222.2917755533103,3604.218787360933,3.6284229248215825,0.3320952819461964
imazalil,Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1,-10.692461175207493,-10.692461175207493,1,1,1,1,0,0,0,0,0,296.04831842800036,4.133800000000003,0.21428571428571427,0,0,0,1,1,3,0,27.05,0.13167877169192002,0.8141085595202008,0.000348813990159561,0.5807127115157232,0.622979119812392,1785.9923552017428,1915.9834516643214,3075.5179278581813,3.3768060865366616,0.2864969378538388
propiconazole,CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,-8.592639338819813,-8.592639338819813,1,0,0,0,0,0,0,0,0,341.0697821440005,3.653400000000003,0.4666666666666667,0,1,0,1,1,5,0,49.17,0.0477013155852935,0.7231337233310298,0.00037595688516749756,0.6907080556801127,0.7988287866958496,2124.788288795277,2457.39431698473,3076.246572371423,3.345017173821011,0.5264059313625963
oxadiazon,CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl,-4.941642422609305,-4.941642422609305,0,0,0,0,0,0,0,0,0,344.0694477960005,4.217000000000004,0.4666666666666667,0,0,0,1,1,5,0,57.26,0.4816868690658014,0.975604746270439,0.0007514735796307415,0.21953445983396822,0.8217979208286317,1093.5819210469729,4093.6778201101724,4981.367945032585,3.8376417235601035,0.10965006172448592
cyproconazole,CC(C1CC1)C(O)(Cn2cncn2)c3ccc(Cl)cc3,-9.546812608597396,-9.546812608597396,0,0,0,0,0,0,0,0,0,291.1138398760005,2.865400000000001,0.4666666666666667,1,0,0,1,1,4,1,50.94,0.14354015903202647,0.8451080163219435,0.0004308241962288637,0.5345955861662061,0.6630677785106996,1539.06810321875,1908.931713215935,2878.9390392390046,3.2927030994158732,0.4596890856436381
diclobutrazol,CC(C)(C)C(O)C(Cc1ccc(Cl)cc1Cl)n2cncn2,-8.987196820661973,-8.987196820661973,0,0,0,0,0,0,0,0,0,327.0905175880006,3.7757000000000023,0.4666666666666667,0,0,0,1,1,4,1,50.94,0.3012264083735674,0.938937328027391,0.0007410813190008459,0.34408820676795004,0.9313735211533788,1256.7764120799754,3401.826186419781,3652.483250980857,3.558083614564967,0.38871527889441065
tebuconazole,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2,-11.156250521031495,-11.156250521031495,0,0,0,0,0,0,0,0,0,307.14514000400067,3.3415000000000017,0.5,0,0,0,1,1,4,1,50.94,0.3617937255096889,0.9557476189834465,0.0006549306454089897,0.2941878461246703,0.8048954739541052,1228.9781820355433,3362.47397484107,4177.528739629609,3.774049743760261,0.2764036786596096
fenarimol,OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl,-7.24422751560335,-7.24422751560335,0,0,0,0,0,0,0,0,0,330.03266836400036,4.0676000000000005,0.058823529411764705,0,0,0,2,1,3,1,46.010000000000005,0.15774221413824882,0.86935478090585,0.0004014046041215166,0.4941884912825687,0.7168944240803448,1785.9646270109058,2590.8091857541244,3613.934072757921,3.473210890518629,0.3903278917488796
boscalid,Clc1ccc(cc1)c2ccccc2NC(=O)c3cccnc3Cl,-9.852194258148577,-9.852194258148577,0,0,0,0,0,0,0,0,0,342.03266836400036,5.307700000000002,0.0,0,0,1,2,1,2,1,41.99,0.19154289306354003,0.8719606311124097,0.00028923994226744034,0.4895759979717635,0.6153191062131136,2127.365609982629,2673.7599701497707,4345.322521520603,3.6503068608452467,0.18680777238014404
tebufenpyrad,CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl,-6.709304340258298,-6.709304340258298,0,0,0,0,0,0,0,0,0,333.16079006800067,3.863400000000003,0.4444444444444444,0,0,1,1,1,3,1,46.92,0.48703823688870657,0.9757456797466453,0.0008089430786474493,0.21890721426156165,0.9447750585514014,1167.9129020190924,5040.560148326624,5335.196037091814,4.1578880392338435,0.2611776265395475
quizalofop ethyl,CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,-6.802394763324311,-6.802394763324311,0,0,0,0,0,0,0,0,0,372.08768470400054,4.4059000000000035,0.21052631578947367,0,0,0,2,1,6,0,70.54,0.7312002186145082,0.9950292252943441,0.0009073915429690691,0.09958333600626788,0.9428284643580047,1039.0536165600383,9837.482504354663,10434.010932257172,5.346132149825382,0.09886808810963851
pyraclostrobine,CON(C(=O)OC)c1ccccc1COc2ccn(n2)c3ccc(Cl)cc3,-12.154779351142624,-12.154779351142624,0,0,0,0,0,0,0,0,0,387.09858373600053,4.238900000000004,0.15789473684210525,0,0,1,2,1,6,0,65.82,0.5826270610152839,0.9857745299860975,0.0006981683902311539,0.16807312703311206,0.9537616932173009,1366.0911988603832,7752.13431149908,8127.957294393944,4.715358468172832,0.2129663659228739
metofluthrin,COCc1c(F)c(F)c(COC(=O)C2C(\C=C\C)C2(C)C)c(F)c1F,0.0,0.0,0,0,0,0,0,0,0,0,0,360.13485738000054,4.2809000000000035,0.5,1,0,0,1,0,3,0,35.53,0.439650558045048,0.9690008467405362,0.0006983101281851134,0.24705740024561898,0.9425277543770376,1349.7265990207509,5149.227584898233,5463.210564342063,4.074078909824009,0.31178053581192244
chlorofluoromethane,FCCl,6.489382466646458,6.489382466646458,0,0,0,0,0,0,0,0,0,67.982905964,1.1522,1.0,0,0,0,0,0,0,0,0.0,0.6722824801111017,0.9922133559971781,0.0751805645849605,0.12454981405372341,0.9088515129020713,12.088915771242858,88.21393650014305,97.06088975795994,1.2004474509120553,0.6643814139209082
chlorodifluoromethane,FC(F)Cl,8.023547335843224,8.023547335843224,0,0,0,0,0,0,0,0,0,85.973484152,1.4478,1.0,0,0,0,0,0,0,0,0.0,0.3103442881676412,0.9407366828037655,0.014553452565933128,0.3391378681707005,0.7252791827674631,49.83554104990894,106.57813201579533,146.94773343572734,1.3244557704851663,0.7045067856296521
dichlorofluoromethane,FC(Cl)Cl,7.206352351278154,7.206352351278154,1,1,1,0,0,0,0,0,0,101.943933612,1.7171,1.0,0,0,0,0,0,0,0,0.0,0.3173746326349265,0.9418203488739706,0.00963683200059962,0.3361166917112452,0.7105628286886775,73.73406827518265,155.87648401986516,219.37044512661964,1.476871684807538,0.6136263175991881
chlorotrifluoromethane,FC(F)(F)Cl,11.474477649304845,11.474477649304845,1,1,1,0,0,0,0,0,0,103.96406234,1.7449999999999999,1.0,0,0,0,0,0,0,0,0.0,0.10718348002573613,0.8160393739101982,0.011035028675345254,0.5779963150645959,0.9999999426033657,90.6205114661452,156.7838823586708,156.7838913575385,1.3909323563697604,0.8369327626359409
dichlorodifluoromethane,FC(F)(Cl)Cl,10.609684461873337,10.609684461873337,1,1,1,0,0,0,0,0,0,119.9345118,2.0143,1.0,0,0,0,0,0,0,0,0.0,0.11222448734894504,0.8382612304837465,0.006618231169680543,0.545268841460683,0.8410732250615645,127.08429238837883,196.02659738896483,233.06721881987883,1.516545515838658,0.7184915742684781
trichlorofluoromethane,FC(Cl)(Cl)Cl,9.200489056686308,9.200489056686308,1,1,1,0,0,0,0,0,0,135.90496126,2.2836,1.0,0,0,0,0,0,0,0,0.0,0.06106554545237882,0.7114116933602497,0.0033282666053675533,0.702775499395292,0.7027775987618688,211.15423795331998,211.15486872395738,300.4575972483518,1.621964271216472,0.7453560614000299
"1,1,1,2-tetrachlorodifluoroethane",FC(F)(Cl)C(Cl)(Cl)Cl,9.688376172919183,9.688376172919183,0,0,0,0,0,0,0,0,0,201.87221716,3.1882,1.0,0,0,0,0,0,0,0,0.0,0.049882802332992075,0.7292273435850101,0.0022520462843450507,0.684271496825602,0.950933740705481,422.25319582276495,586.8062792200794,617.0842973609688,1.9972407574432278,0.7310563804859762
"1,1,2,2-tetrachlorodifluoroethane",FC(Cl)(Cl)C(F)(Cl)Cl,9.263020629805096,9.263020629805096,0,0,0,0,0,0,0,0,0,201.87221716,3.1882,1.0,0,0,0,0,0,0,0,0.0,0.05829037518794654,0.7560860102499175,0.0021583818590140014,0.6544722645799146,0.9034162745500807,418.56183639478047,577.7717336078808,639.5409844654644,2.0032075505977978,0.7222231387464823
"1,1,2-trichloro-1,2,2-trifluoroethane",FC(F)(Cl)C(F)(Cl)Cl,10.487799944123116,10.487799944123116,1,1,1,0,0,0,0,0,0,185.9017677,2.9189,1.0,0,0,0,0,0,0,0,0.0,0.11016184043430666,0.8358403743476852,0.002517943090369567,0.5489725572470099,0.822222722032901,326.54539539740773,489.082815391368,594.8300895676263,1.9400338369410093,0.6406539413057994
"1,1-dichlorotetrafluoroethane",FC(F)(F)C(F)(Cl)Cl,11.906822305484969,11.906822305484969,0,0,0,0,0,0,0,0,0,169.93131824,2.6496,1.0,0,0,0,0,0,0,0,0.0,0.06536546338674708,0.7695579403576611,0.0026933689667834096,0.6385769933472975,0.8108291530215609,301.04644518493285,382.2518454508363,471.43327793083404,1.8379304776550491,0.6679779686066567
"1,2-dichlorotetrafluoroethane",FC(F)(Cl)C(F)(F)Cl,11.71005915759511,11.71005915759511,0,0,0,0,0,0,0,0,0,169.93131824,2.6495999999999995,1.0,0,0,0,0,0,0,0,0.0,0.0889986255442652,0.8099315060663603,0.00313543524134413,0.5865244713403502,0.8732852398309146,278.52121718723356,414.6944924454996,474.867172295037,1.8485252611269252,0.6750114375632293
chloropentafluoroethane,FC(F)(F)C(F)(F)Cl,12.65956046037158,12.65956046037158,0,0,0,0,0,0,0,0,0,153.96086878,2.3803,1.0,0,0,0,0,0,0,0,0.0,0.10035381141944336,0.8227802527601519,0.00407672888512907,0.5683596182593733,0.8972359646050911,220.08722921899295,347.4387888610492,387.2323475285241,1.757991188589487,0.6475692138560217
"2,2-dichloro-1,1,1-trifluoroethane",FC(F)(F)C(Cl)Cl,8.191523369113284,8.191523369113284,0,0,0,0,0,0,0,0,0,151.940740052,2.3524000000000003,1.0,0,0,0,0,0,0,0,0.0,0.14577388279154313,0.8529195904134604,0.0028138702745578907,0.5220423089069839,0.6837090055494516,242.97815422812073,318.22392431252086,465.4376667991749,1.8320937563365878,0.5961116539548004
"1-chloro-1,2,2,2-tetrafluoroethane",FC(Cl)C(F)(F)F,9.16268528207402,9.16268528207402,0,0,0,0,0,0,0,0,0,135.970290592,2.0831,1.0,0,0,0,0,0,0,0,0.0,0.18860739217447908,0.8961219622740033,0.005088064746280429,0.44380787366853885,0.8194433084660121,161.05205993399684,297.3652354039709,362.8868920299502,1.7346444431308385,0.6096157264432831
"1,2-dichloro-1,1-difluoroethane",FC(F)(Cl)CCl,8.87386813535497,8.87386813535497,0,0,0,0,0,0,0,0,0,133.950161864,2.0568,1.0,0,0,0,0,0,0,0,0.0,0.20964718110524672,0.9069929120787759,0.005293533336563786,0.4211458861711248,0.8350051077779133,157.74059681655726,312.7519664106184,374.5509620209428,1.76951475577516,0.6292176983905798
"2-chloro-1,1,1-trifluoroethane",FC(F)(F)CCl,7.876344013810983,7.876344013810983,0,0,0,0,0,0,0,0,0,117.979712404,1.7874999999999999,1.0,0,0,0,0,0,0,0,0.0,0.3307734145004997,0.9443277593545667,0.010368189229936191,0.32900620497550437,0.9940007860134117,95.87023963098801,289.6452775277939,291.3934089423203,1.6901234838950718,0.5940046139372442
"1,1-dichloro-1-fluoroethane",CC(F)(Cl)Cl,8.3673068453195,8.3673068453195,1,0,0,0,0,0,0,0,0,115.959583676,2.1071999999999997,1.0,0,0,0,0,0,0,0,0.0,0.10107469909469168,0.8258049117551354,0.006391510354608887,0.5639558916449877,0.8511438252760463,133.1678708245056,200.98204958338692,236.13171313109584,1.561455391439981,0.6491086751920505
"1-chloro-1,1-difluoroethane",CC(F)(F)Cl,8.799973569934123,8.799973569934123,0,0,0,0,0,0,0,0,0,99.989134216,1.8379,1.0,0,0,0,0,0,0,0,0.0,0.09328324718427682,0.8026104854531577,0.010109055378850169,0.5965034858579171,0.9786474381545749,96.80898971055878,158.82869424360376,162.29408881211128,1.4420006942165011,0.6243410762900995
"2-chloro-1,1-difluoroethene",FC(F)=CCl,8.679712120914012,8.679712120914012,0,0,0,0,0,0,0,0,0,97.973484152,1.9631,0.0,0,0,0,0,0,0,0,0.0,0.5398562739738243,0.9819454273665914,0.01569693341613533,0.1891644196825663,0.8108355803174583,51.6556679461975,221.41718599156357,273.07285393775436,1.665204016190781,5.3607099681104314e-14
"3,3-dichloro-1,1,1,2,2-pentafluoropropane",FC(F)(F)C(F)(F)C(Cl)Cl,9.230543079293701,9.230543079293701,0,0,0,0,0,0,0,0,0,201.937546492,2.9877000000000002,1.0,0,0,0,0,0,0,0,0.0,0.07460071464687898,0.7864717943147082,0.0021760188412760007,0.6176261949977538,0.902643573956603,414.81422717245397,606.2395014582434,671.6266740823105,2.0421698836036155,0.6539951676101745
"1,3-dichloro-1,1,2,2,3-pentafluoro-propane",FC(Cl)C(F)(F)C(F)(F)Cl,9.115030192171858,9.115030192171858,0,0,0,0,0,0,0,0,0,201.937546492,2.9877000000000002,1.0,0,0,0,0,0,0,0,0.0,0.21974719844494572,0.9115530798966245,0.002575080689090964,0.4111824200169289,0.8501328639269865,330.1383399473569,682.571624584515,802.899938994874,2.115025732990457,0.5238801611314836
chlorodifluoroethanoic acid,OC(=O)C(F)(F)Cl,-5.501049920602119,-5.501049920602119,0,0,0,0,0,0,0,0,0,129.963313392,0.9026000000000001,0.5,0,0,0,0,0,2,1,37.3,0.08735393342292143,0.7964174017403978,0.005373832233954693,0.6047473209573347,0.9677665505811569,180.0887166641154,288.19282051340264,297.79167335380515,1.7133778909475037,0.4379356478135865
carbonic chloride fluoride,FC(Cl)=O,2.312635428847547,2.312635428847547,0,0,0,0,0,0,0,0,0,81.96217052,1.3147,0.0,0,0,0,0,0,1,0,17.07,0.38834682220494615,0.9584517935278187,0.017238580503398254,0.28525455208165834,0.7147454479183484,41.46196653358147,103.88879555246103,145.35076208604153,1.3276523178149215,1.6878504929663897e-14
trifluoroacetylchloride,FC(F)(F)C(Cl)=O,4.579516505609382,4.579516505609382,1,1,0,0,0,0,0,0,0,131.95897696,1.3140999999999998,0.5,0,0,0,0,0,1,0,17.07,0.19541290988248522,0.8997897156466058,0.005273262423367429,0.4363238105084344,0.8177530471603628,155.0753559194495,290.6404413154442,355.4134617103409,1.7389248315127561,0.3858805298049552
"2,2-dichloro-1,1-difluoro-1-methoxyethane",COC(F)(F)C(Cl)Cl,6.089201440807763,6.089201440807763,0,0,0,0,0,0,0,0,0,163.960726548,2.0293,1.0,0,0,0,0,0,1,0,9.23,0.1510408905807471,0.8707400708971615,0.002768997541406386,0.4917435601347576,0.7803352447068983,281.8114617431414,447.19938152373453,573.0862274351161,1.9865955627757013,0.4307709134622844
"1-chloro-2,2,2-trifluoroethyl difluoromethyl ether",FC(F)OC(Cl)C(F)(F)F,8.10324487310622,8.10324487310622,0,0,0,0,0,0,0,0,0,183.971433464,2.3528000000000002,1.0,0,0,0,0,0,1,0,9.23,0.21513260858617683,0.9050117392955273,0.002161398371382714,0.4253865909232267,0.7206587420285526,333.4224507477188,564.8598452490812,783.8104394030946,2.1351204358603133,0.38362376179938784
"2-chloro-1,1,2-trifluoroethyl difluoromethyl ether",FC(F)OC(F)(F)C(F)Cl,7.846313083016089,7.846313083016089,1,0,0,0,0,0,0,0,0,183.971433464,2.3528000000000002,1.0,0,0,0,0,0,1,0,9.23,0.24971429322959046,0.9214061496329522,0.0031451727439985922,0.38860096167994435,0.9283341007922132,295.1615622905286,705.1154539938552,759.5492327515818,2.183897772510597,0.39199917945766005
tefluthrin,Cc1c(F)c(F)c(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F,5.083205986931091,5.083205986931091,0,0,0,0,0,0,0,0,0,418.0570549080004,5.551820000000002,0.47058823529411764,1,0,0,1,0,2,0,26.3,0.5564584556234391,0.9834830496309148,0.0006086171779606742,0.1810002516260012,0.9453426053000081,1553.263101228292,8112.506881292031,8581.55216511954,4.667823453639054,0.18711088686819324
hydramethylnon,CC1(C)CNC(=NC1)N\N=C(/C=C/c2ccc(cc2)C(F)(F)F)\C=C\c3ccc(cc3)C(F)(F)F,-1.5040773967762742,-1.5040773967762742,0,0,0,0,0,0,0,0,0,494.19051608800066,6.381800000000005,0.28,0,1,0,2,0,4,2,48.78,0.324745397864218,0.9452159491601466,0.00014606243455523812,0.3264457220630761,0.737126386245291,5046.652744696812,11395.526572758872,15459.39310462673,5.679568794881687,0.1470605705845756
fluroxypyr,Nc1c(Cl)c(F)nc(OCC(O)=O)c1Cl,-13.253391639810733,-13.253391639810733,0,0,0,0,0,0,0,0,0,253.9661256,1.5731,0.14285714285714285,0,0,0,0,1,5,2,85.44,0.43637517604740605,0.9684822470799451,0.0012076996091615953,0.24908259090305818,0.7655965838695159,633.9296444759185,1948.487722344553,2545.0580154059867,3.170585402454583,0.04467441028142477
norflurazon,CNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F,-10.275051108968611,-10.275051108968611,0,0,0,0,0,0,0,0,0,303.03862424800025,2.9464000000000006,0.16666666666666666,0,0,0,1,1,4,1,46.92,0.5552998112917308,0.9836482249849761,0.0010793172766052365,0.18010044276432463,0.8422646151245228,780.367954243897,3649.4986050469847,4332.959665541016,3.7984414984175245,0.028919445434035834
fluchloralin,CCCN(CCCl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,0.3583102683727936,0.3583102683727936,0,0,0,0,0,0,0,0,0,355.05466823600034,3.977000000000003,0.5,0,0,0,1,0,5,0,89.51999999999998,0.20217650336016835,0.8972367410522809,0.0005746361718183189,0.44154980523818854,0.9616090214650489,1673.422364662902,3644.3862583365208,3789.883598205179,3.5780568992163237,0.5337131656611571
fluazinam,[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F,3.2441936328524905,3.2441936328524905,0,0,0,0,0,0,0,0,0,463.95137928800006,5.986000000000002,0.15384615384615385,0,0,0,1,1,6,1,111.20000000000002,0.382777983736885,0.9594621064313656,0.0004356402182448892,0.28183765951747247,0.914152764994038,2098.412237228656,6806.29179238901,7445.46431737085,4.192530347822668,0.2540061494393894
tetraconazole,FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl,-7.740664401917241,-7.740664401917241,0,0,0,0,0,0,0,0,0,371.0215302120003,4.2432000000000025,0.38461538461538464,0,0,0,1,1,4,0,39.94,0.1478959701210314,0.8656308862229738,0.0003565705171043231,0.5006827027338063,0.7481878295800835,2098.2885395462563,3135.5466039947046,4190.854862948671,3.55844380003749,0.3433300197662186
difluron,Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,-7.649692623711514,-7.649692623711514,0,0,0,0,0,0,0,0,0,310.03206164800025,3.5801000000000016,0.0,0,0,3,2,0,2,2,58.2,0.7402966796605362,0.9954070986260734,0.0016364360231862752,0.0957324814512948,0.9042675185504095,552.5834837036442,5219.579478411992,5772.162962105798,4.310302507875888,2.0143855814643084e-12
oxyfluorfen,CCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O,-2.4849066497880004,-2.4849066497880004,0,0,0,0,0,0,0,0,0,361.0328701720003,5.458000000000003,0.2,0,0,0,2,0,4,0,61.6,0.5911939364035231,0.9865679554996215,0.0009202847096423318,0.16335136724648783,0.9449565217463121,1026.8088906025278,5939.893703478114,6285.8910085100915,4.2801539180162145,0.1628175666805213
pyraflufen-ethyl,CCOC(=O)COc1cc(c(F)cc1Cl)c2nn(C)c(OC(F)F)c2Cl,-9.392661928770137,-9.392661928770137,0,0,0,0,0,0,0,0,0,412.02044691600037,4.0763000000000025,0.3333333333333333,0,0,0,1,1,6,0,62.58,0.45492699026139477,0.9721833616878894,0.00044140306954262366,0.2342210734695627,0.850295240362172,1926.346459808803,6993.235927922602,8224.479681838424,4.554836028733359,0.15483322478329048
carfentrazone ethyl,CCOC(=O)C(Cl)Cc1cc(N2N=C(C)N(C(F)F)C2=O)c(F)cc1Cl,-8.101677747454572,-8.101677747454572,0,0,0,0,0,0,0,0,0,411.0364313280004,3.2430200000000022,0.4,0,0,0,1,1,6,0,66.12,0.4959743107340302,0.9775035529841954,0.0005945632352717365,0.21091895102923794,0.8622412353282861,1450.2094717212228,5928.4876976671085,6875.671743314295,4.158221692366389,0.11232029589507915
triflumizole,CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n2ccnc2,-17.034386382832476,-17.034386382832476,0,0,0,0,0,0,0,0,0,345.08557444000047,4.560200000000004,0.3333333333333333,0,0,0,1,1,4,0,39.41,0.306793232199145,0.9425357621928386,0.0005603824254612711,0.33410527829946746,0.8437704003371158,1505.7046081389467,3802.600744487742,4506.677104302865,3.7674492910797657,0.24680176902896445
hexaflumuron,FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl,0.010050335853501286,0.010050335853501286,0,0,0,0,0,0,0,0,0,459.9816167960002,5.470200000000001,0.125,0,0,3,2,0,3,2,67.43,0.6974183672895002,0.9935208315566315,0.0006982756901361549,0.11365015293883074,0.9184934865332723,1315.3737119993075,10630.537272384652,11573.884222639572,5.049902789677739,0.031701596286938125
nuarimol,OC(c1ccc(F)cc1)(c2cncnc2)c3ccccc3Cl,-16.523560759066484,-16.523560759066484,0,0,0,0,0,0,0,0,0,314.0622189040003,3.553300000000002,0.058823529411764705,0,0,0,2,1,3,1,46.010000000000005,0.1687997915430102,0.8809797487558826,0.0004996720125943693,0.47315397312293794,0.7486771981973125,1498.3372679011427,2370.837003191301,3166.701228379699,3.3432070617568117,0.3544625608194396
clodinafop-propargyl,C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)OCC#C,-8.160518247477505,-8.160518247477505,0,0,0,0,0,0,0,0,0,349.0517137960003,3.6101000000000028,0.17647058823529413,0,0,0,1,1,5,0,57.650000000000006,0.5275835652981624,0.9810051486565745,0.0006452578954507471,0.19398169580991959,0.8796610196106747,1363.2704470763347,6182.108401894613,7027.830339271741,4.564433082215661,0.20030566985336182
flamprop-methyl,COC(=O)C(C)N(C(=O)c1ccccc1)c2ccc(F)c(Cl)c2,-7.696212639346407,-7.696212639346407,0,0,0,0,0,0,0,0,0,335.0724492400004,3.687400000000003,0.17647058823529413,0,0,1,2,0,3,0,46.61,0.25774733194432464,0.9251591518279136,0.000468536998924251,0.37957943014480555,0.7505766552085045,1601.9581312293574,3167.6963513631326,4220.350219236662,3.658888625750337,0.31802370950261405
pyridalyl,FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1,-15.404745763080856,-15.404745763080856,0,0,0,0,0,0,0,0,0,488.9679886880004,6.952900000000003,0.2777777777777778,0,0,0,1,1,4,0,40.58,0.6471013331000134,0.9905585453881236,0.00044694777118252984,0.137090364937018,0.9576267473996247,2142.592063645257,14966.795586659178,15629.049237921321,5.773247311284366,0.14770304722776958
lactofen,CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O,-3.1354942159291497,-3.1354942159291497,0,0,0,0,0,0,0,0,0,461.04891416000044,5.1677000000000035,0.2631578947368421,0,0,0,2,0,7,0,104.97,0.561561535360841,0.9840956715033673,0.0004750756350642357,0.17763926741668495,0.9302453780238041,1958.099530610582,10253.999943539435,11022.898028607076,5.015804936068344,0.1472965182019544
fluazuron,Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)c(Oc3ncc(cc3Cl)C(F)(F)F)c2,-23.85876005287556,-23.85876005287556,0,0,0,0,0,0,0,0,0,505.0019376400003,6.439600000000003,0.05,0,0,3,2,1,4,2,80.32000000000001,0.5616405084999303,0.9840496838791862,0.0003655606399931606,0.17789384378688783,0.936884413129171,2562.8700429748114,13497.448506510771,14406.738245788105,5.485714196217199,0.12972032968310215
fluoxastrobin,CO\N=C(C1=NOCCO1)/c2ccccc2Oc3ncnc(Oc4ccccc4Cl)c3F,-16.012735135300492,-16.012735135300492,0,0,0,0,0,0,0,0,0,458.0793255120005,4.5645000000000024,0.14285714285714285,0,1,0,2,1,9,0,96.65000000000002,0.38830811623972344,0.9609147436141956,0.0004394933186023804,0.2768444608527768,0.8933989781351535,2032.7930831263259,6559.984106711275,7342.726225638105,4.167163814837772,0.2337815595585447
indoxacarb,COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c4ccc(OC(F)(F)F)cc4,-9.615805480084347,-9.615805480084347,0,0,0,0,0,0,0,0,0,527.0707122240004,4.093300000000003,0.2727272727272727,1,1,3,2,0,8,0,106.97,0.4436366180216239,0.970542748798522,0.0002603020968564155,0.24092897865265012,0.8437147223010919,3241.2905331549864,11350.749741153799,13453.302924709566,5.154240082320311,0.1867211573610611
cyfluthrin,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2,-5.8289456176102075,-5.8289456176102075,0,0,0,0,0,0,0,0,0,433.0647770160005,6.317080000000003,0.2727272727272727,1,0,0,2,0,4,0,59.32000000000001,0.4606833563265837,0.9728256433213495,0.00038630759442202106,0.23153891184075842,0.8943064031109106,2315.0111880377044,8941.604295693462,9998.367745763011,4.94678996131104,0.19550690904832885
bifenthrin,Cc1c(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1c3ccccc3,-2.2925347571405443,-2.2925347571405443,0,0,0,0,0,0,0,0,0,422.1260422840006,6.662420000000005,0.34782608695652173,1,0,0,2,0,2,0,26.3,0.7262632916714015,0.9948299558461231,0.0007499527171652197,0.10155470915324877,0.9358200111281204,1247.8386833045543,11498.751955795546,12287.354212413058,5.440566911029608,0.11451917277572524
bromomethane,CBr,6.637062892985916,6.637062892985916,1,1,1,0,0,0,0,0,0,93.941812196,1.0110999999999999,1.0,0,0,0,0,0,0,0,0.0,0.8283613437912256,0.9980914041217493,0.30744163323726836,0.0617539392935784,0.9999999839288843,3.2526498555162613,52.67113062665433,52.671131473138175,0.7562535293425683,0.6773898549232027
dibromomethane,BrCBr,4.422447286658195,4.422447286658195,1,0,0,0,0,0,0,0,0,171.852324264,1.7337,1.0,0,0,0,0,0,0,0,0.0,0.8723395497011062,0.9990077471777801,0.04970864404654032,0.04453673852873261,0.9629359176165276,19.37159896606649,418.83642678626654,434.9577361523457,1.5847645224114166,0.4984897573597998
tribromomethane,BrC(Br)Br,4.082622065868413,4.082622065868413,0,0,0,0,0,0,0,0,0,249.762836332,2.4547,1.0,0,0,0,0,0,0,0,0.0,0.23906012621294642,0.8616934580987035,0.0012021276429395756,0.5074291913852592,0.5074300558558243,422.1099638096668,422.1106829280091,831.859835768071,1.8209716258063695,0.4946796135788663
tetrabromomethane,BrC(Br)(Br)Br,4.0822982133501435,4.0822982133501435,0,0,0,0,0,0,0,0,0,327.6733484,3.1773000000000002,1.0,0,0,0,0,0,0,0,0.0,6.102973045958214e-18,9.064879694159231e-05,0.0012053796169733775,0.9999999958913979,0.9999999989807031,829.6141604680789,829.6141630310103,829.6141638766335,1.937130000413,0.9999999965814023
bromoethane,CCBr,7.017041054249182,7.017041054249182,1,1,0,0,0,0,0,0,0,107.95746226,1.4012,1.0,0,0,0,0,0,0,0,0.0,0.6814501966606081,0.9926952296183115,0.05415580251633266,0.12064899955261911,0.9243992272675786,17.069255450305484,130.78273841312395,141.47863234341204,1.152223427554285,0.5203767029638732
"1,2-dibromoethane",BrCCBr,4.27975295349906,4.27975295349906,1,1,0,0,0,0,0,0,0,185.867974328,1.7762,1.0,0,0,0,0,0,0,0,0.0,0.9403628707464159,0.9997938977406212,0.05560561026649503,0.020301774321875386,0.9870187385477652,17.750344503322356,862.9749480359252,874.3247866860664,2.161276284566614,0.4449080547766103
"1,2-dibromoethane-d4",BrC(C(Br)([2H])[2H])([2H])[2H],4.135166556742356,4.135166556742356,0,0,0,0,0,0,0,0,0,189.893081312,1.7762,1.0,0,0,0,0,0,0,0,0.0,0.6670199735328666,0.9919052300997908,0.011562042600702718,0.12698037053293376,0.9201042182472342,79.57972912081401,576.6375081732998,626.7089061625799,1.828368473738874,0.6110620368642834
"1,1,2,2-tetrabromoethane",BrC(Br)C(Br)Br,2.4398035158449263,2.4398035158449263,1,1,1,1,0,0,0,0,0,341.68899846400006,3.2182000000000004,1.0,0,0,0,0,0,0,0,0.0,0.11068751237148218,0.8364129263777645,0.0011276342192462717,0.5480998235615336,0.8578064267988164,760.7133697771139,1190.5583426507587,1387.9102621015727,2.1977801790349893,0.6851508621536889
1-bromopropane,CCCBr,7.111153330435709,7.111153330435709,1,0,0,0,0,0,0,0,0,121.973112324,1.7913000000000001,1.0,0,0,0,0,0,0,0,0.0,0.8193956477504278,0.9979196220925872,0.047493135027642824,0.06447036406433372,0.9657015196909806,20.333497022862467,304.5754318374229,315.3929300379329,1.6133819210692508,0.40465202780920145
2-bromopropane,CC(C)Br,7.041160293584415,7.041160293584415,0,0,0,0,0,0,0,0,0,121.973112324,1.7897,1.0,0,0,0,0,0,0,0,0.0,0.37478691281451204,0.9581753724482711,0.012588219409161445,0.28618168291072865,0.7884699537951482,62.63554265834579,172.56954716128863,218.86635797681112,1.3586478373970874,0.48071549234809924
"1,2-dibromopropane",CC(Br)CBr,4.878052742433419,4.878052742433419,0,0,0,0,0,0,0,0,0,199.883624392,2.1647,1.0,0,0,0,0,0,0,0,0.0,0.4756027005424347,0.9748895588846309,0.0060663231177354995,0.2226889040292074,0.8881111037384917,146.40023066724066,583.8623662560204,657.4204103498535,1.8538466599546397,0.5826014437300676
"1,3-dibromopropane",BrCCCBr,5.6611525526807895,5.6611525526807895,1,1,0,0,0,0,0,0,0,199.883624392,2.1663000000000006,1.0,0,0,0,0,0,0,0,0.0,0.910052077339497,0.999521053084586,0.023104915536830428,0.03094615389156079,0.9760447018809181,42.24402813007702,1332.3807535809606,1365.0816924812498,2.604837837348055,0.36347261965896843
1-bromobutane,CCCCBr,7.15259647824153,7.15259647824153,0,0,0,0,0,0,0,0,0,135.988762388,2.1814,1.0,0,0,0,0,0,0,0,0.0,0.6618726106948465,0.9915916847757266,0.015579626812400126,0.12940606895982912,0.9275229799869517,59.53435157052146,426.71475630267713,460.0584195861974,1.858271507253476,0.3824075737200225
2-bromobutane,CCC(C)Br,7.1691200431165445,7.1691200431165445,0,0,0,0,0,0,0,0,0,135.988762388,2.1798,1.0,0,0,0,0,0,0,0,0.0,0.5061083547005005,0.9786509743146994,0.010729990542392629,0.205529244811753,0.8468641507505746,78.92496711947115,325.20299149576715,384.00845189578536,1.6958745250535703,0.40521760776009413
1-bromo-2-methylpropane,CC(C)CBr,7.77525584668686,7.77525584668686,0,0,0,0,0,0,0,0,0,135.988762388,2.0373,1.0,0,0,0,0,0,0,0,0.0,0.5786094990509774,0.9857714348257302,0.013083269584911291,0.16809127961206477,0.892551412860359,68.22082256026606,362.24717726695735,405.85581071017975,1.7469491000016717,0.42748268098770326
2-bromo-2-methylpropane,CC(C)(C)Br,8.551536491522752,8.551536491522752,1,0,0,0,0,0,0,0,0,135.988762388,2.1798,1.0,0,0,0,0,0,0,0,0.0,0.20068289572766393,0.8925219533189254,0.008936517732226153,0.45100394992036397,0.9999998863196348,111.90039747960388,248.11397944183116,248.11400764752216,1.489672010709948,0.5940983850629176
1-bromo-3-methylbutane,CC(C)CCBr,7.883367400921678,7.883367400921678,0,0,0,0,0,0,0,0,0,150.004412452,2.4274000000000004,1.0,0,0,0,0,0,0,0,0.0,0.5324437769351242,0.9805441141401178,0.009046976750485108,0.19629885436540764,0.9810191641382288,108.43613189186382,541.9182084115372,552.4032844838281,1.995345057222028,0.4203790308974697
1-bromopentane,CCCCCBr,7.642152728687473,7.642152728687473,0,0,0,0,0,0,0,0,0,150.004412452,2.5715000000000012,1.0,0,0,0,0,0,0,0,0.0,0.6868938967840273,0.9929776451189564,0.010621232997272311,0.11830213985390037,0.9272366157449371,87.30028010712739,684.2481157152885,737.9433729173509,2.235343783749682,0.2907977094910409
1-bromohexane,CCCCCCBr,8.111728083308073,8.111728083308073,0,0,0,0,0,0,0,0,0,164.020062516,2.9616000000000016,1.0,0,0,0,0,0,0,0,0.0,0.6608243163049631,0.9914021975575775,0.007626636854789891,0.13084984783333123,0.9596703604549921,125.83139576814561,922.8643589038311,961.6472456920408,2.467634001251993,0.5110791926715528
1-bromoheptane,CCCCCCCBr,8.377431249041079,8.377431249041079,0,0,0,0,0,0,0,0,0,178.03571258,3.351700000000002,1.0,0,0,0,0,0,0,0,0.0,0.7083807859791066,0.993985705063884,0.005964040678804356,0.10950989968333208,0.9533773580286234,159.85426816702267,1391.6681532479877,1459.724359434814,2.899406920490571,0.23477583328953885
1-bromooctane,CCCCCCCCBr,8.564765292150101,8.564765292150101,0,0,0,0,0,0,0,0,0,192.051362644,3.741800000000003,1.0,0,0,0,0,0,0,0,0.0,0.8713081672092756,0.998976734483464,0.009813091933417986,0.04522702688387108,0.9925612636106446,101.14663862778332,2219.784106174898,2236.4202468470103,3.4349357616403324,0.24844170359439424
"1,8-dibromooctane",BrCCCCCCCCBr,4.268697949366879,4.268697949366879,0,0,0,0,0,0,0,0,0,269.9618747120004,4.116800000000003,1.0,0,0,0,0,0,0,0,0.0,0.8200376948968261,0.9979426861811499,0.0029311290240983784,0.06411236306322575,0.9544138243199627,325.6130373222115,4847.264542295199,5078.78701961276,4.340888047951207,0.17763317565242087
hexabromocyclododecane,BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br,2.8479071525035122,2.8479071525035122,1,1,0,0,0,0,0,0,0,635.6508731760006,6.921600000000004,1.0,1,0,0,0,0,0,0,0.0,0.10055763636730769,0.7978377757739599,0.00013583993386534775,0.6028721950364443,0.6857244815337753,5048.033093225033,5741.780603114098,8373.305544336596,3.864133155493145,0.332161122238209
"1,2-dibromoethene",Br\C=C/Br,4.422848629194137,4.422848629194137,0,0,0,0,0,0,0,0,0,183.852324264,2.2474,0.0,0,0,0,0,0,0,0,0.0,0.7415538779807362,0.9954567780801156,0.016366203959813332,0.09521451031410931,0.9047854896859863,55.28377208958515,525.3396214164175,580.6233935059471,1.7675457181922025,1.4613654235754995e-12
3-bromo-1-propene,BrCC=C,6.3771270279199666,6.3771270279199666,0,0,0,0,0,0,0,0,0,119.95746226,1.5673,0.3333333333333333,0,0,0,0,0,0,0,0.0,0.7253343380891899,0.9947240668316416,0.03608652950843201,0.10258669926418341,0.9652500887720333,26.74821053508324,251.67699885726165,260.7376075742596,1.4927722863675248,0.31845975778248325
3-bromo-1-propyne,BrCC#C,4.733003557497976,4.733003557497976,0,0,0,0,0,0,0,0,0,117.941812196,1.0145,0.3333333333333333,0,0,0,0,0,0,0,0.0,0.7363558027053551,0.9952583186252085,0.03721315293552705,0.09726705098502295,0.9153910203760144,24.59858808421737,231.5000446522039,252.897438907704,1.4626483120528295,0.20321732901553619
bromobenzene,Brc1ccccc1,5.352978481560363,5.352978481560363,0,0,0,0,0,0,0,0,0,155.95746226,2.4491000000000005,0.0,0,0,0,1,0,0,0,0.0,0.6220519500530528,0.9890114295244551,0.009573132405234176,0.14783907558556234,0.8521609244181146,89.01589243163397,513.0975344779049,602.1134269073249,1.9582832045977916,3.937765475483279e-11
bromobenzene-d5,Brc1c(c(c(c(c1[2H])[2H])[2H])[2H])[2H],5.035953102080546,5.035953102080546,0,0,0,0,0,0,0,0,0,160.98884599,2.4491000000000005,0.0,0,0,0,1,0,0,0,0.0,0.5876457448393617,0.9863741827460741,0.007759618487957547,0.16451738999879087,0.8354826100050033,107.67057830247984,546.7926264911271,654.4632047911238,2.009698082459904,1.2310901536958418e-11
"1,2-dibromobenzene",Brc1ccccc1Br,4.656463480375642,4.656463480375642,0,0,0,0,0,0,0,0,0,233.867974328,3.2116000000000007,0.0,0,0,0,1,0,0,0,0.0,0.2528777637102753,0.8831832089329386,0.0010580622628965117,0.4690281648887596,0.5309718351115412,501.83420553906967,568.1105080331776,1069.9447135719254,2.129664419935239,9.647752981538556e-13
"1,3-dibromobenzene",Brc1cccc(Br)c1,5.298317366548036,5.298317366548036,0,0,0,0,0,0,0,0,0,233.867974328,3.2116000000000007,0.0,0,0,0,1,0,0,0,0.0,0.6304888450470872,0.9895968080368736,0.0037210887648023686,0.1438685425074962,0.8561314574944067,230.07552670941914,1369.1311010901845,1599.2066277965605,2.603651163319215,7.856449873764975e-12
"1,4-dibromobenzene",Brc1ccc(Br)cc1,4.731178037475462,4.731178037475462,1,0,0,0,0,0,0,0,0,233.867974328,3.2116000000000007,0.0,0,0,0,1,0,0,0,0.0,0.8646299209079192,0.9988775541114887,0.01067089661220601,0.04736699158960702,0.9526330084118113,89.27394229667004,1795.455049366474,1884.728991660471,2.8265388698453364,1.5761593064285273e-11
"1,2,4-tribromobenzene",Brc1ccc(Br)c(Br)c1,3.507113761746327,3.507113761746327,0,0,0,0,0,0,0,0,0,311.77848639600006,3.974100000000001,0.0,0,0,0,1,0,0,0,0.0,0.48586401888525416,0.9755888637808645,0.001392160253957323,0.2196050292383161,0.7803949707622543,560.5640360324333,1992.037049548476,2552.6010855794534,2.8475590141819254,2.91371800409324e-12
"1,2,4,5-tetrabromobenzene",Brc1cc(Br)c(Br)cc1Br,5.914503505971854,5.914503505971854,0,0,0,0,0,0,0,0,0,389.68899846400006,4.7366,0.0,0,0,0,1,0,0,0,0.0,0.38494574398962267,0.9576572914469249,0.0006809568879817466,0.28791059747522224,0.7120894025261006,1045.7187747033827,2586.376687829084,3632.0954625276618,3.0373652714133565,5.694366428501036e-12
hexabromobenzene,Brc1c(Br)c(Br)c(Br)c(Br)c1Br,0.43555304035513154,0.43555304035513154,1,1,1,1,0,0,0,0,0,545.5100226000001,6.261600000000001,0.0,0,0,0,1,0,0,0,0.0,0.24999999999997677,0.8660254317877725,0.00018241260850321905,0.4999999514967998,0.5000000485032405,2741.0388602299768,2741.0393920268757,5482.0782522566315,3.1528535211258117,2.1909477399084042e-13
(bromomethyl)-benzene,BrCc1ccccc1,3.816712825623821,3.816712825623821,0,0,0,0,0,0,0,0,0,169.973112324,2.5815,0.14285714285714285,0,0,0,1,0,0,0,0.0,0.587881240414998,0.986340196268027,0.0071324454321568176,0.16472102848740885,0.938768335371355,131.61942061819263,750.1176111569005,799.0444318301079,2.216642173996175,0.1312362165137313
1-bromo-3-methylbenzene,Cc1cccc(Br)c1,6.502290170873972,6.502290170873972,0,0,0,0,0,0,0,0,0,169.973112324,2.7575200000000013,0.14285714285714285,0,0,0,1,0,0,0,0.0,0.5371707023574611,0.9817094302987769,0.0052035336650331256,0.19038538405678831,0.8135502808220594,156.34573218752882,668.0928525929002,821.2065908425716,2.1933506487478014,0.056534972366387555
1-bromo-4-methylbenzene,Cc1ccc(Br)cc1,5.54310711824855,5.54310711824855,0,0,0,0,0,0,0,0,0,169.973112324,2.7575200000000013,0.14285714285714285,0,0,0,1,0,0,0,0.0,0.7203663798018783,0.9945784162889972,0.00976623459263666,0.1039892968149605,0.8996589746609764,92.11932870620191,796.9664508622396,885.8539438930901,2.2778848781920122,0.05619607757326286
"3,5-dibromotoluene",Cc1cc(Br)cc(Br)c1,4.074541934925921,4.074541934925921,0,0,0,0,0,0,0,0,0,247.883624392,3.5200200000000006,0.14285714285714285,0,0,0,1,0,0,0,0.0,0.4361376771097129,0.9680678181870956,0.001641206809053905,0.25068845085180214,0.7510855505969519,457.64223402773047,1371.1380326983503,1825.5417530114776,2.703812730415046,0.053282485700006633
1-bromo-2-ethylbenzene,CCc1ccccc1Br,5.809142990314028,5.809142990314028,0,0,0,0,0,0,0,0,0,183.988762388,3.0115000000000016,0.25,0,0,0,1,0,0,0,0.0,0.26306416972823266,0.9185359910720966,0.001993957052395335,0.39533736618893156,0.6537661230513512,327.8737233913759,542.2020565836215,829.3517168692958,2.1427689777898666,0.20164460638199158
(2-bromoethyl)-benzene,BrCCc1ccccc1,5.035953102080546,5.035953102080546,0,0,0,0,0,0,0,0,0,183.988762388,2.6240000000000006,0.25,0,0,0,1,0,0,0,0.0,0.5202639397983952,0.9800604790354777,0.004595224060779835,0.19869941477706965,0.913781118120485,198.85452940577858,914.494461031019,1000.7806496505435,2.3899556246235005,0.2338872055602984
1-bromo-2-(2-propyl)-benzene,CC(C)c1ccccc1Br,6.3771270279199666,6.3771270279199666,0,0,0,0,0,0,0,0,0,198.004412452,3.5725000000000025,0.3333333333333333,0,0,0,1,0,0,0,0.0,0.1949400210461453,0.8801340815181277,0.0013643687726035193,0.4747251821319803,0.6362138761486479,466.3063893895858,624.9312373404924,982.2659655327617,2.2819786885877003,0.38723525968782707
octabromobiphenyl,Brc1ccc(c(Br)c1Br)c2c(Br)c(Br)c(Br)c(Br)c2Br,-8.318742252692399,-8.318742252692399,0,0,0,0,0,0,0,0,0,777.3623468640002,9.4536,0.0,0,0,0,2,0,0,0,0.0,0.33742316919686444,0.9503785059698551,0.00022917909664549736,0.3110959584927235,0.857046234478927,3739.635276617909,10302.417130966698,12020.841719502372,4.073393849280085,0.36948387166471747
hexabromobiphenyl,Brc1ccc(c(Br)c1Br)c2ccc(Br)c(Br)c2Br,-0.8329091229351039,-0.8329091229351039,0,0,0,0,0,0,0,0,0,621.5413227280002,7.928600000000003,0.0,0,0,0,2,0,0,0,0.0,0.5121513559080377,0.9784937727763408,0.0004929849565423021,0.20627635986201345,0.9660965404592332,1959.6876692450032,9178.208685206027,9500.301782307566,4.054931998822625,0.3821160114915863
"2,2',4,4',5,5'-hexabromo-1,1'-biphenyl",Brc1cc(Br)c(cc1Br)c2cc(Br)c(Br)cc2Br,-0.8329091229351039,-0.8329091229351039,0,0,0,0,0,0,0,0,0,621.5413227280002,7.928600000000003,0.0,0,0,0,2,0,0,0,0.0,0.3727921909031323,0.9553269467323972,0.0003521753532016455,0.29555105286050976,0.980135216562842,2783.0886166575224,9229.549810768676,9416.608703373651,4.131912759948632,0.3889706763832489
bromoethanoic acid,OC(=O)CBr,-7.313220387090301,-7.313220387090301,0,0,0,0,0,0,0,0,0,137.931641436,0.46590000000000004,0.5,0,0,0,0,0,2,1,37.3,0.6403256766898794,0.9902824544546937,0.01741685195464309,0.139070702878743,0.8707534440791177,49.99488118442592,313.0293733801155,359.4925469530193,1.6124372685671213,0.2366170667551888
dibromoethanoic acid,OC(=O)C(Br)Br,-7.718438520631824,-7.718438520631824,0,0,0,0,0,0,0,0,0,215.842153504,1.1869,0.5,0,0,0,0,0,2,1,37.3,0.19744944929378722,0.8911599361775338,0.0022251493184414946,0.4536892859127865,0.6843551324113137,307.55470059449283,463.9224341073075,677.8972088258981,1.8239061402078265,0.6630157296665182
tribromoethanoic acid,[O-]C(=O)C(Br)(Br)Br,-7.989416791812406,-7.989416791812406,0,0,0,0,0,0,0,0,0,292.74538911991,0.5748,0.5,0,0,0,0,0,2,0,40.129999999999995,0.024465800124852163,0.6243916406631496,0.0011971517694368545,0.7811114383172097,0.817321649755813,682.72183245428,714.3709681527395,874.0389641778954,1.9595529702695191,0.666713554228101
4-bromophenol,Oc1ccc(Br)cc1,-4.219399561994113,-4.219399561994113,0,0,0,0,0,0,0,0,0,171.95237688,2.1547,0.0,0,0,0,1,0,1,1,20.23,0.7268540264421326,0.9948546027688816,0.009984962092743398,0.10131297720218654,0.8986870227984659,90.00404953480889,798.3722673041473,888.3763168383765,2.2660220845082395,2.0662416849497497e-12
1-bromo-2-methoxybenzene,COc1ccccc1Br,3.540459448995663,3.540459448995663,0,0,0,0,0,0,0,0,0,185.968026944,2.4577,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.2953346681217164,0.9270458363991539,0.0019301810747051555,0.37494801935067357,0.6288423476877252,325.7944842215303,546.4047221168782,868.9057346821935,2.157420857917274,0.047149462503146077
1-bromo-3-methoxybenzene,COc1cccc(Br)c1,4.933674252960127,4.933674252960127,0,0,0,0,0,0,0,0,0,185.968026944,2.457700000000001,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.4672402892181825,0.973048951317351,0.0031975442407045046,0.23059865207802807,0.7725433262975139,241.6052032879151,809.4170790541989,1047.7303362821162,2.368661628495436,0.04707283949943525
1-bromo-4-methoxybenzene,COc1ccc(Br)cc1,4.509860006183766,4.509860006183766,0,0,0,0,0,0,0,0,0,185.968026944,2.4577,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.7640748785527817,0.9962930817629363,0.008757148355059481,0.0860238061893984,0.9166813162385732,104.67806174700199,1115.4635870479551,1216.8499207827722,2.5524039766365947,0.046573340382429926
"1,5-dibromo-2-methoxybenzene",COc1ccc(Br)cc1Br,2.513306124309698,2.513306124309698,0,0,0,0,0,0,0,0,0,263.87853901200015,3.220200000000001,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.4554711874237996,0.9712354796667437,0.0015640365172620784,0.23812106802320132,0.7634853459440498,488.1505882487756,1565.1526504391213,2050.010073872223,2.777582977279762,0.044537236893231094
"1,3-dibromo-2-methoxybenzene",COc1c(Br)cccc1Br,3.2968373663379125,3.2968373663379125,0,0,0,0,0,0,0,0,0,263.87853901200015,3.220200000000001,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.5050985678930356,0.9783961352389104,0.002271286907554801,0.2067389720143826,0.8223707316838302,362.07258930980663,1440.260137177474,1751.3514059875351,2.584872426491487,0.11561885628107389
"1,3,5-tribromo-2-methoxybenzene",COc1c(Br)cc(Br)cc1Br,4.1530611106681485,4.1530611106681485,0,0,0,0,0,0,0,0,0,341.78905108000015,3.9827000000000012,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.2389569159694568,0.8785434613998359,0.00037513412499549757,0.47766241890229877,0.5415144254220547,1443.5221680473728,1636.4864525254993,3022.0551396207525,2.974555737366937,0.1147017914106066
pentabromomethoxybenzene,COc1c(Br)c(Br)c(Br)c(Br)c1Br,0.0,0.0,0,0,0,0,0,0,0,0,0,497.61007521600015,5.507700000000001,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.25172993324257725,0.8959492689482279,0.00026619002892179527,0.4441563997863093,0.5691820440523793,2138.2545633202544,2740.1521257838344,4814.192848170155,3.1051690878177967,0.11236959335604278
"2,2',3,4,4',5,5',6-octabromodiphenyl ether",Brc1cc(Oc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br,-3.6109179126442243,-3.6109179126442243,0,0,0,0,0,0,0,0,0,793.3572614840002,9.5789,0.0,0,0,0,2,0,1,0,9.23,0.2912034206701285,0.9341947485075902,0.00020176130243431415,0.3567634676656794,0.9648906069418834,4782.337322867032,12934.150439377792,13404.784279506239,4.406509322937746,0.36113189261886114
"1,2-bis(2,4,6-tribromophenoxy)ethane",Brc1cc(Br)c(OCCOc2c(Br)cc(Br)cc2Br)c(Br)c1,-2.890371757896165,-2.890371757896165,0,0,0,0,0,0,0,0,0,681.5624520960004,7.719400000000003,0.14285714285714285,0,0,0,2,0,2,0,18.46,0.5532324745023547,0.9834896663410245,0.00027547351394617694,0.18096429537458592,0.8492761081619021,3082.9682897493985,14468.551960955663,17036.334617101278,5.014945877116028,0.04520190157731041
"4,4'-(1-methylethylidene)bis(2,6-dibromophenol)",CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2,-5.480638923341991,-5.480638923341991,0,0,0,0,0,0,0,0,0,539.7570780240003,6.4737000000000045,0.2,0,0,0,2,0,2,2,40.46,0.2907683645399872,0.9361117789972023,0.000310987692168086,0.35170262612424885,0.921948862445105,2964.583119086269,7771.321085615008,8429.232251563986,4.197506834219452,0.4483550837650525
bromopropylate,CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2,-3.044522437723423,-3.044522437723423,0,0,0,0,0,0,0,0,0,425.9466185720005,4.3991000000000025,0.23529411764705882,0,0,0,2,0,3,1,46.53,0.318433367679146,0.9455344156728928,0.0003358757176743251,0.3255221479072066,0.8063077272822069,2400.6133365795336,5946.240819388336,7374.6543883823615,4.2849854524163975,0.3744535713944623
bromadiolone,OC(CC(c1ccccc1)C2=C(O)Oc3ccccc3C2=O)c4ccc(cc4)c5ccc(Br)cc5,-13.9108207377686,-13.9108207377686,0,0,0,0,0,0,0,0,0,526.0779713160006,7.183700000000007,0.1,0,0,0,4,1,4,2,70.67,0.6353277148555376,0.9898928773837341,0.0003456805391393495,0.14181710512117857,0.9371075398941043,2710.9062668880556,17913.288389833295,19115.509829168106,6.137923791223542,0.21693612081014294
brodifacoum,OC1=C(C2CC(Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)c6ccccc6O1,-6.13122648948314,-6.13122648948314,0,0,0,0,0,0,0,0,0,522.0830566960007,7.790000000000005,0.12903225806451613,1,0,0,4,1,3,1,50.44,0.7875374480437746,0.9970370844983157,0.0006406184790794716,0.07692237733649598,0.9630911537708026,1503.3771038804623,18822.730649562076,19544.08009653625,6.171368754881701,0.13054745332702836
4-bromodiphenyl ether,Brc1ccc(Oc2ccccc2)cc1,2.833251698198146,2.833251698198146,0,0,0,0,0,0,0,0,0,247.983677008,4.241400000000002,0.0,0,0,0,2,0,1,0,9.23,0.7374120358885606,0.9952339089763639,0.0034633933602324393,0.09751649308515162,0.966614466187791,279.09462358122624,2766.4745937210814,2862.0248201247373,3.4434783605002077,0.3052330446448354
"4,4'-dibromodiphenyl ether",Brc1ccc(Oc2ccc(Br)cc2)cc1,2.4429913069349,2.4429913069349,1,0,0,0,0,0,0,0,0,325.8941890760002,5.0039000000000025,0.0,0,0,0,2,0,1,0,9.23,0.7859999815956654,0.9969999083616323,0.002104673793421008,0.0774027307457343,0.9544311143498946,453.4817306764341,5591.754572181945,5858.730387253498,4.259826841022212,0.29855690005922314
"2,2',4,4'-tetrabromodiphenyl ether",Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1,0.8705951414336222,0.8705951414336222,1,0,0,0,0,0,0,0,0,481.7152132120002,6.528900000000002,0.0,0,0,0,2,0,1,0,9.23,0.5183506872971193,0.9799669941215147,0.0006625397726684154,0.1991599619211732,0.8955343452838377,1351.6688087675457,6077.857366629378,6786.850106461315,3.825189340372661,0.31226136616891664
"2,2',3,4,4'-pentabromodiphenyl ether",Brc1ccc(Oc2ccc(Br)c(Br)c2Br)c(Br)c1,-2.2082744135228043,-2.2082744135228043,0,0,0,0,0,0,0,0,0,559.6257252800002,7.291400000000002,0.0,0,0,0,2,0,1,0,9.23,0.47206291388989785,0.9744211123408479,0.0004954209330315364,0.22472982851509613,0.8883900609314533,1793.2025106313022,7088.793233227445,7979.370261971452,3.8639006127056827,0.32900419086087723
"2,2',4,4',5-pentabromodiphenyl ether",Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1,-0.05026280232301149,-0.05026280232301149,1,1,0,0,0,0,0,0,0,559.6257252800002,7.291400000000002,0.0,0,0,0,2,0,1,0,9.23,0.49935938290766596,0.9778172693684618,0.0004924445842865344,0.20945975204035047,0.8933681203930082,1814.1495488011947,7737.540776865494,8661.08897355954,4.015759371983014,0.31102031559402094
"2,2',4,4',6-pentabromodiphenyl ether",Brc1ccc(Oc2c(Br)cc(Br)cc2Br)c(Br)c1,-0.1701236211405681,-0.1701236211405681,1,1,1,1,0,0,0,0,0,559.6257252800002,7.291400000000002,0.0,0,0,0,2,0,1,0,9.23,0.35603759288183606,0.9543561021204952,0.0003893055154905714,0.29867110731601615,0.8849970643732091,2273.2713233153327,6735.966078999385,7611.286353554257,3.836206014104592,0.3379373373049315
"2,2',4,4',5,5'-hexabromodiphenyl ether",Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br,-1.708453169442318,-1.708453169442318,1,0,0,0,0,0,0,0,0,637.5362373480002,8.053900000000002,0.0,0,0,0,2,0,1,0,9.23,0.50937080890941,0.9787236069168538,0.00041305153970579194,0.20518309205113336,0.9259001590310343,2241.609266704426,10115.386973551575,10924.921952856612,4.252954633334565,0.31256973333410637
"2,2',3,3',4,4',5,5',6,6'-decabromodiphenyl ether",Brc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br,-2.890371757896165,-2.890371757896165,0,0,0,0,0,0,0,0,0,949.1782856200001,11.1039,0.0,0,0,0,2,0,1,0,9.23,0.2616733320562584,0.9213565332124369,0.00017629481406129132,0.3887185854918177,0.9986908767724663,5664.890836920805,14554.165938803137,14573.244111169588,4.2587148061099365,0.4108781321204348
"1,2-dibromo-2,4-dicyanobutane",BrCC(Br)(CCC#N)C#N,-7.090076835776092,-7.090076835776092,0,0,0,0,0,0,0,0,0,263.88977239200017,2.34236,0.6666666666666666,0,0,0,0,0,2,0,47.58,0.1586668713552215,0.8711921675520686,0.0009157430144020056,0.4909421627808397,0.7249748033718073,791.6793161072892,1169.073671076451,1612.5714516410376,2.5919860563086705,0.4274811761970629
tralomethrin,CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2,-10.126631103850338,-10.126631103850338,0,0,0,0,0,0,0,0,0,660.8098418680005,7.4609800000000055,0.36363636363636365,1,0,0,2,0,4,0,59.32000000000001,0.15336839986956075,0.8728549965054478,0.00017609728167074977,0.48797966666191606,0.7873713417550217,4471.229392553459,7214.476599387503,9162.73709341097,3.9591907143736482,0.28050203451678946
"2,2-dibromo-2-cyanoacetamide",NC(=O)C(Br)(Br)C#N,-6.253828811575473,-6.253828811575473,0,0,0,0,0,0,0,0,0,239.853386884,0.48138000000000003,0.3333333333333333,0,0,1,0,0,2,1,66.88,0.035193968668703945,0.6904695330466815,0.0018475269620962392,0.7233614752903956,0.928646663836623,502.643091488615,645.2898667627267,694.8712485508403,1.9517922866428223,0.3627648742463746
bronopol,OCC(Br)(CO)[N+]([O-])=O,-13.541073712262515,-13.541073712262515,0,0,0,0,0,0,0,0,0,198.948019772,-0.6611,1.0,0,0,0,0,0,4,2,83.6,0.03563444779018021,0.6960251169274558,0.002159552354478366,0.7180174347508015,0.889877244776815,412.0656037495152,510.69484720684784,573.8935906097164,1.9343886929705016,0.5265565814370341
3-bromonitrobenzene,[O-][N+](=O)c1cccc(Br)c1,-1.6863989535702288,-1.6863989535702288,0,0,0,0,0,0,0,0,0,200.942540468,2.3573000000000004,0.0,0,0,0,1,0,2,0,43.14,0.5491196889078642,0.9828819346711072,0.0033915262700827046,0.1842365395278072,0.8157634604747268,240.52989583796852,1065.0194618250068,1305.549357659667,2.5422217980330117,8.117261960846145e-12
"3,5-dibromo-4-hydroxy-benzonitrile",Oc1c(Br)cc(cc1Br)C#N,-6.606650186198215,-6.606650186198215,0,0,0,0,0,0,0,0,0,274.8581379160001,2.78888,0.0,0,0,0,1,0,2,1,44.019999999999996,0.31144266719778513,0.9341469733026349,0.0008283411017881624,0.3568885432029535,0.6431114568021074,776.3848195070908,1399.0417507695279,2175.4265702656094,2.8028443037001876,2.49121646970555e-11
bromacil,CCC(C)N1C(=O)NC(=C(Br)C1=O)C,-9.591943243828789,-9.591943243828789,1,1,1,1,0,0,0,0,0,260.0160397560001,1.57852,0.5555555555555556,0,0,0,0,1,3,1,54.86,0.2833643290995915,0.9354423779434624,0.0012677839324367476,0.35347921798527365,0.8028865397932891,633.2991918032111,1438.4647551810244,1791.6164786513561,2.719878491958268,0.43679477334051925
N'-(4-bromophenyl)-N-methoxy-N-methylurea,CON(C)C(=O)Nc1ccc(Br)cc1,-8.070906088787817,-8.070906088787817,0,0,0,0,0,0,0,0,0,258.00038969200006,2.4742000000000006,0.2222222222222222,0,0,2,1,0,2,1,41.57,0.8156097668801163,0.9978298462349702,0.004170773786200502,0.06584525770847703,0.9579817291146485,229.6892083392881,3341.7450644364003,3488.318161897292,3.6909955140800217,0.1412862542802903
bromuron,CN(C)C(=O)Nc1ccc(Br)cc1,-9.903487552536127,-9.903487552536127,0,0,0,0,0,0,0,0,0,242.005475072,2.542600000000001,0.2222222222222222,0,0,2,1,0,1,1,32.34,0.8089994918055129,0.9976633803660064,0.0047354790608464085,0.06832114955614572,0.9455242195191746,199.66812383078593,2763.288501063861,2922.493622076725,3.479195205389483,0.08432124986003538
bromofenoxim,[O-][N+](=O)c1ccc(ONC=C2C=C(Br)C(=O)C(=C2)Br)c(c1)[N+]([O-])=O,-11.77528972943772,-11.77528972943772,0,0,0,0,0,0,0,0,0,458.8701591440002,3.4106000000000014,0.0,1,0,0,1,0,7,1,124.61000000000001,0.5190347735615027,0.9801074245877948,0.0004324374124368338,0.19846772097215212,0.8612366349666377,1991.5867827287925,8642.349952927854,10034.814593392952,4.734578232077909,0.16791292794660004
"2,6-dibromo-4-cyanophenyl octanoate",CCCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N,1.1711829815029449,1.1711829815029449,0,0,0,0,0,0,0,0,0,400.9626029840005,5.349180000000004,0.4666666666666667,0,0,0,1,0,3,0,50.09,0.44033663730431916,0.9698188604495382,0.0004887349282287175,0.24382653242901806,0.8082971160867884,1653.8558416854596,5482.61460285013,6782.919911174657,4.1550970185406175,0.09226868546892798
deltamethrin,CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2,-0.15666787641524516,-0.15666787641524516,1,0,0,0,0,0,0,0,0,502.9731676680005,6.490180000000005,0.2727272727272727,1,0,0,2,0,4,0,59.32000000000001,0.5979153549356133,0.9869024258680288,0.0004785657442383962,0.1613183244885712,0.9691746296299704,2025.1650714623208,12166.86705801423,12553.84394725595,5.144926398886684,0.212212150728786
bromotrifluoromethane,FC(F)(F)Br,10.803514896353805,10.803514896353805,0,0,0,0,0,0,0,0,0,147.91354676,1.9011,1.0,0,0,0,0,0,0,0,0.0,0.29000995211767,0.931564320808495,0.01104466657830652,0.3635765616711388,0.9999997729477432,90.54141796474886,249.0297971655605,249.02985370835077,1.405837267200745,0.7804744579601754
"1-bromo-1,2,2,2-tetrafluoroethane",FC(Br)C(F)(F)F,8.85386546804812,8.85386546804812,0,0,0,0,0,0,0,0,0,179.919775012,2.2391999999999994,1.0,0,0,0,0,0,0,0,0.0,0.3208284318059889,0.9462007472693185,0.005095647799109946,0.3235802000539946,0.8596578672886482,168.70433381184708,448.1980287509692,521.3679136847558,1.773606243521702,0.5934104774799381
"1,2-dibromotetrafluoroethane",FC(F)(Br)C(F)(F)Br,15.124843877948036,15.124843877948036,0,0,0,0,0,0,0,0,0,257.83028708,2.9618,1.0,0,0,0,0,0,0,0,0.0,0.19327313753312503,0.8986875041577532,0.0021797861785164924,0.43858952321129174,0.8344007323548673,382.79017482473415,728.2444867205226,872.7754644524965,1.953876424806422,0.6742648226102156
4-bromofluorobenzene,Fc1ccc(Br)cc1,5.240048458424061,5.240048458424061,0,0,0,0,0,0,0,0,0,173.948040448,2.5882000000000005,0.0,0,0,0,1,0,0,0,0.0,0.7351784503814487,0.995201361129211,0.010106900577999883,0.09784810067939843,0.9021518993224471,89.26098484496814,822.9793573319184,912.240342175203,2.2831561390521857,1.6102500789326188e-11
bromochloromethane,ClCBr,5.041358425304508,5.041358425304508,0,0,0,0,0,0,0,0,0,127.902839844,1.5776,1.0,0,0,0,0,0,0,0,0.0,0.7973488102617943,0.997344272316362,0.051787710370562345,0.07283132895771009,0.9402153709181756,18.155183231514744,234.37417084641885,249.2771104321967,1.3925565529935577,0.5333270156697161
bromodichloromethane,ClC(Cl)Br,5.390340218094449,5.390340218094449,0,0,0,0,0,0,0,0,0,161.863867492,2.1425,1.0,0,0,0,0,0,0,0,0.0,0.2869751095641836,0.927796389435893,0.00418227258949441,0.3730869332336913,0.6568960176000291,157.0667629962973,276.54823023503855,420.9923988356758,1.6150015165479195,0.5717945572284528
dibromochloromethane,ClC(Br)Br,4.64331113831548,4.64331113831548,1,0,0,0,0,0,0,0,0,205.813351912,2.2986000000000004,1.0,0,0,0,0,0,0,0,0.0,0.3323832845077276,0.9446478335711245,0.0034606420538658947,0.3280860718308248,0.6930390818811403,200.26315091066527,423.029814911856,610.3982098146779,1.7209349190135346,0.5418593856129732
1-chloro-2-bromoethane,ClCCBr,4.509860006183766,4.509860006183766,0,0,0,0,0,0,0,0,0,141.918489908,1.6200999999999999,1.0,0,0,0,0,0,0,0,0.0,0.6292221063221596,0.9895788540777416,0.016207797866715525,0.1439919843678248,0.9036431193463959,55.75360248057667,349.8900267368288,387.1993481120112,1.6625984143569432,0.601721972745699
"1,2-dibromo-3-chloropropane",ClCC(Br)CBr,2.333246100490757,2.333246100490757,1,1,0,0,0,0,0,0,0,233.84465204,2.3836000000000004,1.0,0,0,0,0,0,0,0,0.0,0.4290417623722805,0.968008844027814,0.0027434236481381964,0.2509160773723662,0.8016211629827619,292.1973656991606,933.5057146005615,1164.5222927087764,2.2487507723895352,0.44937073851401993
1-bromo-4-chlorobenzene,Clc1ccc(Br)cc1,4.990832666800076,4.990832666800076,0,0,0,0,0,0,0,0,0,189.918489908,3.102500000000001,0.0,0,0,0,1,0,0,0,0.0,0.8008188092304951,0.9974400994900602,0.010405744778425517,0.07150697818576036,0.9284930218142635,89.22888669529264,1158.6057856564958,1247.8346723517586,2.5529668054668764,1.8778956015627845e-13
2-bromo-4-chloro-1-methoxybenzene,COc1ccc(Cl)cc1Br,4.017383521085972,4.017383521085972,0,0,0,0,0,0,0,0,0,219.929054592,3.1111000000000013,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.33669226127174373,0.9442291059710646,0.0014131030229441977,0.32928922763595553,0.6729876707789364,476.24812901239693,973.3361803478643,1446.2912511031525,2.556858605550592,0.04510176563624504
4-bromo-2-chloro-1-methoxybenzene,COc1ccc(Br)cc1Cl,4.3428059215206005,4.3428059215206005,0,0,0,0,0,0,0,0,0,219.929054592,3.1111000000000013,0.14285714285714285,0,0,0,1,0,1,0,9.23,0.5145718352462564,0.9792010403297495,0.0024317894361149026,0.20289239171821183,0.799140554889146,328.62243047073855,1294.3585967488657,1619.6882874107353,2.7056280656440195,0.04495623031780147
3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,-7.863721579663506,-7.863721579663506,0,0,0,0,0,0,0,0,0,291.96141734000025,3.127600000000002,0.2222222222222222,0,0,2,1,0,2,1,41.57,0.6902168469009241,0.9931646924414801,0.001966486061541094,0.11672143628151743,0.9092903790295899,462.39350322015395,3602.1657820402515,3961.513137183464,3.6974045930894226,0.14255498694920324
halacrinate,Clc1cc(Br)c(OC(=O)C=C)c2ncccc12,-5.480638923341991,-5.480638923341991,0,0,0,0,0,0,0,0,0,310.9348682440002,3.7421000000000015,0.0,0,0,0,1,1,3,0,39.19,0.2313378431268676,0.900627914885945,0.0005195693789774341,0.43459102490524926,0.6321012853623468,1216.586871625089,1769.4938027697099,2799.3833326179083,3.042246138853534,0.11975110594970867
bromuconazole,Clc1ccc(c(Cl)c1)C2(CC(Br)CO2)Cn3cncn3,-11.695247021764184,-11.695247021764184,0,0,0,0,0,0,0,0,0,374.9540794640004,3.664200000000003,0.38461538461538464,0,1,0,1,1,4,0,39.94,0.27994319643072757,0.9345361144519545,0.0005129048767549651,0.3558683053954698,0.8408859608952007,1639.4579170611496,3873.896958604391,4606.923101059114,3.663285849315423,0.436307058681143
tribromofluoromethane,FC(Br)(Br)Br,6.502290170873972,6.502290170873972,0,0,0,0,0,0,0,0,0,267.75341452,2.7519,1.0,0,0,0,0,0,0,0,0.0,0.14553430205098677,0.8104671424553743,0.0012059652973480848,0.5857840993064082,0.585784935013484,485.739462239605,485.7401552183084,829.2124398984881,1.8236595020868462,0.6614262284289945
bromochlorodifluoromethane,FC(F)(Cl)Br,9.721165995742174,9.721165995742174,0,0,0,0,0,0,0,0,0,163.88399622,2.1704,1.0,0,0,0,0,0,0,0,0.0,0.23817754106987268,0.9191668846414637,0.006321987875948761,0.3938683005504584,0.8654667299113343,136.897878783333,300.812630305167,347.572725685232,1.540911443872662,0.6782785283953009
"1-bromo-1-chloro-2,2,2-trifluoroethane",FC(F)(F)C(Cl)Br,7.827037953441185,7.827037953441185,0,0,0,0,0,0,0,0,0,195.890224472,2.5084999999999997,1.0,0,0,0,0,0,0,0,0.0,0.20316486304144737,0.8979448377645286,0.002562052535089284,0.44010801893629975,0.7117069109958836,277.78778976953396,449.2158317112238,631.1809324468145,1.8548625091360416,0.5889210528906796
fluazolate,CC(C)OC(=O)c1cc(c(F)cc1Cl)c2nn(C)c(c2Br)C(F)(F)F,-2.5649493574615367,-2.5649493574615367,0,0,0,0,0,0,0,0,0,441.9706802840003,5.226100000000002,0.3333333333333333,0,0,0,1,1,4,0,44.12,0.4556616398491286,0.9715987691602808,0.0005749887156175506,0.23663438415882765,0.9342118150206635,1624.7480857381688,6414.36308389581,6866.0693225699915,4.098708988434667,0.17917857360482514
iodomethane,CI,6.237304139093374,6.237304139093374,0,0,0,0,0,0,0,0,0,141.927948096,1.0512000000000001,1.0,0,0,0,0,0,0,0,0.0,0.8659241188180371,0.998876133511171,0.31726955305832055,0.047396939793340524,0.9999999991792455,3.151893995310118,66.49994717941773,66.49994723399786,0.6925415055559558,0.5952332847336298
diiodomethane,ICI,3.581168285168985,3.581168285168985,0,0,0,0,0,0,0,0,0,267.82459606400005,1.8139,1.0,0,0,0,0,0,0,0,0.0,0.8981682609511291,0.9993809601666009,0.03619700018820578,0.035180910398720684,0.9689499307930142,26.768790942756947,737.2639831497994,760.8896597437218,1.6872335962822744,0.42200908341645316
triiodomethane,IC(I)I,5.383592917145556,5.383592917145556,0,0,0,0,0,0,0,0,0,393.721244032,2.575,1.0,0,0,0,0,0,0,0,0.0,0.23966600412675562,0.8619396865007287,0.0006794619409439052,0.5070108251655241,0.5070108653200516,746.1946501605587,746.1947092581008,1471.7528958419146,1.9401473659587998,0.5632845248045995
iodoethane,CCI,6.494096173382481,6.494096173382481,0,0,0,0,0,0,0,0,0,155.94359816,1.4413,1.0,0,0,0,0,0,0,0,0.0,0.7337050855588643,0.9951411982972702,0.05362229850894041,0.09845808982238649,0.9370626173634056,17.47524152115877,166.31843648820632,177.48913829918132,1.07620173527152,0.49132404341470176
1-iodopropane,CC(C)I,6.839822578444106,6.839822578444106,0,0,0,0,0,0,0,0,0,169.959248224,1.8298,1.0,0,0,0,0,0,0,0,0.0,0.46958593056652187,0.9741315002534111,0.013335844822884507,0.22598190240379543,0.8339532470683285,62.534714383992565,230.77524155821612,276.72443553578245,1.2948516431587147,0.47590805464391167
2-iodopropane,CC(C)I,6.972769319383249,6.972769319383249,0,0,0,0,0,0,0,0,0,169.959248224,1.8298,1.0,0,0,0,0,0,0,0,0.0,0.4695859515787905,0.9741315031917617,0.013335841067454994,0.22598188973756003,0.8339532791820141,62.53473440210737,230.7753372536995,276.7245396289541,1.2948518928078008,0.4759081151567969
1-iodobutane,CCCCI,7.447555423666176,7.447555423666176,0,0,0,0,0,0,0,0,0,183.974898288,2.2215,1.0,0,0,0,0,0,0,0,0.0,0.6040112734138181,0.9875270031592419,0.012291546508521694,0.15744973176009763,0.9535924638255877,77.58116223735271,469.86940414158727,492.736071189764,1.6811564230398481,0.5501780330587225
1-iodopentane,CCCCCI,7.5810998322459024,7.5810998322459024,0,0,0,0,0,0,0,0,0,197.990548352,2.611600000000001,1.0,0,0,0,0,0,0,0,0.0,0.7828142919597894,0.9968982494652681,0.013406585370351378,0.0787012084601252,0.9566476890751133,71.35655072847533,867.3701546699023,906.6766841913092,2.1584725257837714,0.3247097263760866
1-iodohexane,CCCCCCI,7.957577403480815,7.957577403480815,0,0,0,0,0,0,0,0,0,212.006198416,3.0017000000000014,1.0,0,0,0,0,0,0,0,0.0,0.6398218440518176,0.9902726564030486,0.0058815474424866645,0.13914045414777643,0.9077569737921102,154.33982003353847,1006.9181448873597,1109.2375756486988,2.3136710628151818,0.29617730629068983
1-iodoheptane,CCCCCCCI,8.274439283525387,8.274439283525387,0,0,0,0,0,0,0,0,0,226.02184848,3.3918000000000026,1.0,0,0,0,0,0,0,0,0.0,0.7377873279725817,0.9952041491782515,0.006024745029186861,0.0978197396152358,0.9803451435939897,162.71977301026192,1630.7704341147166,1663.4656118520038,2.7649079368106344,0.3417058530031688
iodobenzene,Ic1ccccc1,4.732214182990108,4.732214182990108,0,0,0,0,0,0,0,0,0,203.94359816,2.2912,0.0,0,0,0,1,0,0,0,0.0,0.6898011225290999,0.9931182753499246,0.009918492108595186,0.11711571698961384,0.8828842830111786,89.01396233869936,671.0374178416731,760.0513801797701,1.930170830326624,2.1125917484161747e-12
2-iodophenol,Oc1ccccc1I,-2.639057329615259,-2.639057329615259,0,0,0,0,0,0,0,0,0,219.93851278,1.9968,0.0,0,0,0,1,0,1,1,20.23,0.5132415766349476,0.9790170240396361,0.00452337154841402,0.2037784744289117,0.7962215255714161,176.02390540980133,687.776385092742,863.8002905022602,1.9814652001432802,1.0218072609262787e-12
"4-hydroxy-3,5-diiodo-benzonitrile",Oc1c(I)cc(cc1I)C#N,-4.867534450455582,-4.867534450455582,0,0,0,0,0,0,0,0,0,370.83040971600013,2.4730800000000004,0.0,0,0,0,1,0,2,1,44.019999999999996,0.4252334515124142,0.9660604734818165,0.0008700291940147303,0.25831601107188207,0.741683988929146,852.4817259368755,2447.6688237730696,3300.1505497065523,2.9828380731752326,6.21325395464088e-12
3-iodo-2-propynyl butylcarbamate,CCCCNC(=O)OCC#CI,-4.406719247264253,-4.406719247264253,0,0,0,0,0,0,0,0,0,280.9912766240003,1.9086,0.625,0,0,1,0,0,2,1,38.33,0.8144059870554887,0.9977908545281176,0.003515427840775681,0.06643350525186023,0.9678530310271707,275.3158576606179,4011.0074926268135,4144.231989819756,3.8724701486774045,0.1833679177488986
benodanil,Ic1ccccc1C(=O)Nc2ccccc2,-18.598117404948418,-18.598117404948418,1,1,1,1,1,1,1,1,1,322.9807119400003,3.5435000000000008,0.0,0,0,1,2,0,1,1,29.1,0.33283458898165813,0.9487476602548368,0.0008788522792096742,0.3160346138652741,0.7816511986809427,889.3999790088254,2199.7608147929595,2814.248629702244,3.022357251651717,0.1369087428592113
chloroiodomethane,ClCI,4.733003557497976,4.733003557497976,0,0,0,0,0,0,0,0,0,175.888975744,1.6177000000000001,1.0,0,0,0,0,0,0,0,0.0,0.8169749233014848,0.9978689271126963,0.04671791558062586,0.06525032032838458,0.9449737574664083,20.227224304037517,292.93643399,309.99425293608033,1.3290902283448434,0.4837875303380564
methanethiol,CS,5.700865517439451,5.700865517439451,0,0,0,0,0,0,0,0,0,48.003371128,0.546,1.0,0,0,0,0,0,1,1,0.0,0.6806580330784434,0.9925548388621243,0.19469334966596416,0.12179857081009828,0.9572990615697978,4.916958197145604,38.64576929432374,40.36958861210169,0.9339678516228527,0.4328198075296644
ethanethiol,CCS,5.799458218878193,5.799458218878193,0,0,0,0,0,0,0,0,0,62.019021192,0.9360999999999999,1.0,0,0,0,0,0,1,1,0.0,0.5579374048102378,0.9838919888551496,0.05010491511871537,0.17876396243834514,0.9090252005191661,18.142435694489855,92.25534621262219,101.4882163442036,1.305752875259455,0.45409004573045997
1-propanethiol,CCCS,6.147233370392147,6.147233370392147,0,0,0,0,0,0,0,0,0,76.034671256,1.3262,1.0,0,0,0,0,0,1,1,0.0,0.4395898042235064,0.9698624578016587,0.020157480878041385,0.24365305856263292,0.8785015217140194,43.58191021136068,157.1364409121185,178.86871795683865,1.5785772322575042,0.5352143524419707
1-butanethiol,CCCCS,6.535643478286295,6.535643478286295,0,0,0,0,0,0,0,0,0,90.05032132,1.7163,1.0,0,0,0,0,0,1,1,0.0,0.5880545708892471,0.9864627359982323,0.01707988604787784,0.16398558011874648,0.9206376872574076,53.90186355322879,302.61250388341915,328.69880092016,1.9490198010654813,0.4093004027167537
2-butanethiol,CCC(C)S,6.571283042360924,6.571283042360924,0,0,0,0,0,0,0,0,0,90.05032132,1.7147,1.0,0,0,0,0,0,1,1,0.0,0.22288162787504937,0.8994802353835554,0.00584310912414924,0.43696144698856887,0.6493618785146176,111.13293705757464,165.15299752392414,254.33121805934044,1.7151181525140764,0.32725764358083
"1,4-dithiane",C1CSCCS1,1.469675970058942,1.469675970058942,0,0,0,0,0,0,0,0,0,120.006742256,1.4664,1.0,0,1,0,0,0,2,0,0.0,0.2504370097308615,0.9183271824016729,0.005068885701927361,0.39582216469293985,0.6953102144740971,137.1722022080152,240.95980934046082,346.55007840308014,1.7359238523129628,0.33792560702944396
1-pentanethiol,CCCCCS,7.164336120763906,7.164336120763906,0,0,0,0,0,0,0,0,0,104.065971384,2.1064000000000003,1.0,0,0,0,0,0,1,1,0.0,0.5710743624302466,0.9847217869189958,0.011561184145630673,0.17413501189324296,0.9572092831881152,82.79509011625544,455.1194386472002,475.4649235445808,2.2049547531616542,0.4266910670442932
dimethyl sulfide,CSC,5.181819703482979,5.181819703482979,1,1,1,1,0,0,0,0,0,62.019021192,0.9792,1.0,0,0,0,0,0,1,0,0.0,0.3259999911232751,0.9460255637084145,0.026067385231867933,0.3240920128762456,0.7486124807085008,28.71835721341572,66.33585457601933,88.61174009981484,1.2156937624600537,0.33809532716842206
ethyl methyl sulfide,CCSC,5.472670753692815,5.472670753692815,0,0,0,0,0,0,0,0,0,76.034671256,1.3693,1.0,0,0,0,0,0,1,0,0.0,0.5622355108633139,0.9843625873903113,0.02748496268649052,0.17615418401574134,0.8768470383967775,31.902791660974952,158.80331506639388,181.10720355143016,1.5623293673519103,0.2553944417632761
diethyl sulfide,CCSCC,4.580142157629344,4.580142157629344,1,1,1,1,0,0,0,0,0,90.05032132,1.7593999999999999,1.0,0,0,0,0,0,1,0,0.0,0.21715825123224983,0.9104050492400612,0.008442407957498127,0.4137180758900943,0.8093096392930188,95.86241785132289,187.52475014802306,231.7095225899414,1.6898485401220302,0.4319566238835103
dipropyl sulfide,CCCSCCC,5.684412560498236,5.684412560498236,0,0,0,0,0,0,0,0,0,118.08162144799999,2.539600000000001,1.0,0,0,0,0,0,1,0,0.0,0.4230815080671164,0.9665803241706377,0.006805392732577292,0.2563639540305634,0.9282964499326338,136.40600717852703,493.927520708375,532.0795105315971,2.217041617907583,0.24725447574370185
di-(2-propyl)-sulfide,CC(C)SC(C)C,5.792748078902532,5.792748078902532,0,0,0,0,0,0,0,0,0,118.08162144799999,2.5364000000000004,1.0,0,0,0,0,0,1,0,0.0,0.33922503169829954,0.9479233233699353,0.006887215639962311,0.3184986232486682,0.9667462558224154,140.36822808523326,426.0629372701488,440.71847675033933,2.0636717103700954,0.3461761587446057
allyl methyl sulfide,CSCC=C,5.472670753692815,5.472670753692815,0,0,0,0,0,0,0,0,0,88.034671256,1.5354,0.5,0,0,0,0,0,1,0,0.0,0.37687768104265634,0.9590365164854397,0.011767724555250708,0.2832824739504244,0.8283319643846361,70.39015575997976,205.82429679080113,248.4804470194592,1.7249070183973614,0.391048982427481
dimethyl disulfide,CSSC,4.705260446512245,4.705260446512245,1,0,0,0,0,0,0,0,0,93.991092192,1.6274,1.0,0,0,0,0,0,2,0,0.0,0.3312896687033565,0.9478351321140126,0.014538186812227677,0.3187609799370245,0.9139429875308481,62.864991304290804,180.24482788042417,197.21670863450922,1.5287545252913937,0.2504048193955284
diethyl disulfide,CCSSCC,5.269569540949811,5.269569540949811,0,0,0,0,0,0,0,0,0,122.02239232,2.4076000000000004,1.0,0,0,0,0,0,2,0,0.0,0.5694575410663807,0.9848538073405522,0.009990925880721015,0.1733867877516005,0.9242908684730127,92.5130342780913,493.16879277141624,533.564497490019,2.139484759389595,0.1938773836166129
dipropyl disulfide,CCCSSCCC,6.032286541628237,6.032286541628237,0,0,0,0,0,0,0,0,0,150.053692448,3.187800000000002,1.0,0,0,0,0,0,2,0,0.0,0.45301206293581653,0.971883214295704,0.0038576174899063345,0.23546341068253182,0.8380751380505791,217.25200599682267,773.25604173396,922.6571778905258,2.5226930728154886,0.16154218628301956
carbon disulfide,S=C=S,7.566811862528942,7.566811862528942,1,1,0,0,0,0,0,0,0,75.944142,1.0181,0.0,0,0,0,0,0,2,0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,207.41220604258012,207.41220604258012,1.6504275320989086,0.0
"2,3,4-trithiapentane",CSSSC,3.863232841258714,3.863232841258714,0,0,0,0,0,0,0,0,0,125.963163192,2.2756,1.0,0,0,0,0,0,3,0,0.0,0.326839139760869,0.9478556507357353,0.006826839861499497,0.31869996135603135,0.8405196317628336,123.11986934145189,324.70875365422097,386.3190595241717,1.8174173344160902,0.209011138162189
"3,3'-thiobis-1-propene",C=CCSCC=C,5.496768305271875,5.496768305271875,0,0,0,0,0,0,0,0,0,114.05032132,2.0916,0.3333333333333333,0,0,0,0,0,1,0,0.0,0.377631271144527,0.9592154065084094,0.005998694240728216,0.28267614670662766,0.8417166345317186,140.31664238141565,417.8168316290649,496.38656822021045,2.1485954502807134,0.360769342709783
thiophene,s1cccc1,5.504602822541268,5.504602822541268,0,0,0,0,0,0,0,0,0,84.003371128,1.7481,0.0,0,0,0,0,1,1,0,0.0,0.28082401575300453,0.9171092543825605,0.009632935528309631,0.3986359435949849,0.60136405648815,62.427912521664744,94.17590991307685,156.60382242172236,1.3642444103842017,1.3775268760511353e-10
2-methylthiophene,Cc1sccc1,5.496768305271875,5.496768305271875,0,0,0,0,0,0,0,0,0,98.019021192,2.05652,0.2,0,0,0,0,1,1,0,0.0,0.28767129613144227,0.9248367808942831,0.006580311869404899,0.3803642053415381,0.6322648831358263,96.08433394707873,159.7173165116415,252.6113987534719,1.6091774985123324,0.08281146255435393
benzenethiol,Sc1ccccc1,3.5133382076551185,3.5133382076551185,0,0,0,0,0,0,0,0,0,110.019021192,1.9752999999999996,0.0,0,0,0,1,0,1,1,0.0,0.48598219661898984,0.9756606462010884,0.008666239406188271,0.2192858943353964,0.7836810433986499,90.42919387145588,323.1746630200013,412.3803500700551,1.9360542349996306,0.019475547427177557
methyl phenyl sulfide,CSc1ccccc1,3.206529518573015,3.206529518573015,0,0,0,0,0,0,0,0,0,124.034671256,2.4085,0.14285714285714285,0,0,0,1,0,1,0,0.0,0.44975309079836395,0.9714440022977078,0.006830968888429937,0.23726894107702126,0.8487300587850829,124.2473904723286,444.4428948045124,523.6563618834373,2.0969615039652707,0.12075249738792326
benzo[$b$]thiophene,s1ccc2ccccc12,3.259209776401928,3.259209776401928,0,0,0,0,0,0,0,0,0,134.019021192,2.901300000000001,0.0,0,0,0,1,1,1,0,0.0,0.3861217750245692,0.9579340456057546,0.004542592656449184,0.28698843926087353,0.7130115607431191,156.96136868685468,389.964385854787,546.925754539458,2.0187524892699855,5.320824352115908e-12
dibenzothiophene,s1c2ccccc2c3ccccc13,2.9274654940358644,2.9274654940358644,1,1,0,0,0,0,0,0,0,184.034671256,4.054500000000002,0.0,0,0,0,2,1,1,0,0.0,0.4293836545497125,0.9668167836721746,0.0024372394046836975,0.2554707552926394,0.7445292447162687,305.48055446891686,890.2749210324295,1195.7554754906944,2.547429186294717,1.049500161062313e-11
carbon oxide sulfide,O=C=S,8.660457554033652,8.660457554033652,1,1,1,0,0,0,0,0,0,59.96698562,0.2511,0.0,0,0,0,0,0,2,0,17.07,0.9999999999974226,1.0,0.0,8.592003795876007e-13,0.9999999999991406,8.652627896291097e-11,100.7055874490739,100.70558744916045,1.2947104840842822,0.0
dimethylsulfoxide,C[S](C)=O,-5.060505923739951,-5.060505923739951,1,1,1,1,1,1,1,0,0,78.013935812,-0.005299999999999971,1.0,0,0,0,0,0,1,0,17.07,0.12985214352098068,0.8006090675973992,0.00831090340154791,0.5991870499942594,0.6061958742534918,72.93982915751222,73.79302257026761,121.731317721588,1.3106978294408291,0.30938796932334084
dimethylsulfone,C[S](C)(=O)=O,5.298317366548036,5.298317366548036,0,0,0,0,0,0,0,0,0,94.008850432,-0.33919999999999995,1.0,0,0,0,0,0,2,0,34.14,0.0027719312450397234,0.40182236582570935,0.008835359879747689,0.9157176346026268,0.979823314044298,110.89795179596904,118.66146784057958,121.10496468061676,1.3647568032350061,0.5180794835212291
2-mercaptoethanol,OCCS,-4.007333185232471,-4.007333185232471,0,0,0,0,0,0,0,0,0,78.013935812,-0.09150000000000003,1.0,0,0,0,0,0,2,2,20.23,0.7579054821564065,0.9960495685263345,0.04952603280897415,0.08879896980541391,0.9581699120611714,19.34679314527188,208.75822239033045,217.8718197707328,1.6893341658450116,0.360113803823763
dimethipin,CC1=C(C)[S](=O)(=O)CC[S]1(=O)=O,-12.971540487669746,-12.971540487669746,0,0,0,0,0,0,0,0,0,210.0020508,0.08099999999999996,0.6666666666666666,0,1,0,0,0,4,0,68.28,0.18924795511946518,0.895599106800272,0.0018531487279009702,0.44486204591823186,0.7827257897546448,422.3761309440203,743.1622762608896,949.4541843240441,2.2425625942906375,0.28016324413223986
ethofumesate,CCOC1Oc2ccc(O[S](C)(=O)=O)cc2C1(C)C,-5.598421958998375,-5.598421958998375,0,0,0,0,0,0,0,0,0,286.0874946760005,2.0576,0.5384615384615384,0,1,0,1,0,5,0,61.830000000000005,0.5999012141055496,0.9874378133248995,0.001663765392676865,0.15800811629831218,0.9127688457866073,548.6163192263757,3169.203558724438,3472.0768279435274,3.5432230483029565,0.16449540796126666
propargite,CC(C)(C)c1ccc(OC2CCCCC2O[S](=O)OCC#C)cc1,-2.70805020110221,-2.70805020110221,0,0,0,0,0,0,0,0,0,350.1551803120007,3.9192000000000036,0.5789473684210527,1,0,0,1,0,4,0,44.760000000000005,0.2865810391840245,0.9349575139785925,0.0004235901777857855,0.3547597032569652,0.7508711723216462,1772.6359384597688,3751.8951926923382,4996.722914653542,3.8742454857770983,0.16274989287955943
methyl isothiocyanate,CN=C=S,1.706222012769987,1.706222012769987,0,0,0,0,0,0,0,0,0,72.998620096,0.7190000000000001,0.5,0,0,0,0,0,2,0,12.36,0.790797988135497,0.9971534935647266,0.06401885292433747,0.07539834395834404,0.9411277207285964,14.700790122573663,183.49635250093732,194.97497359750412,1.639676852930626,0.2426544427903773
thiourea,NC(N)=S,-8.496990484098719,-8.496990484098719,0,0,0,0,0,0,0,0,0,76.009519128,-0.8113000000000001,0.0,0,0,0,0,0,1,2,52.04,0.33907909324242985,0.9452821443184174,0.014476645415573466,0.3262539925162214,0.6784793071694509,46.86716346865599,97.46516925039651,143.65238294003635,1.3753363493895934,0.03096273164090536
allyl isothiocyanate,C=CCN=C=S,3.1941832122778293,3.1941832122778293,0,0,0,0,0,0,0,0,0,99.01427016,1.2752,0.25,0,0,0,0,0,2,0,12.36,0.8527488368714944,0.9986454031474884,0.03565368707784703,0.052032285865511826,0.98443177466244,27.61093887745776,522.3888419872043,530.6501226723716,2.334337422569723,0.1816347795012394
dazomet,CN1CSC(=S)N(C)C1,-10.627534933548796,-10.627534933548796,0,0,0,0,0,0,0,0,0,162.02854032,0.7967,0.8,0,1,0,0,0,3,0,6.48,0.29268545332451296,0.9349938520123405,0.002692917545469214,0.3546639207744786,0.7164709371910563,266.0575101515848,537.4735417934904,750.1679606163372,2.1879224938188555,0.23332037147124843
thiram,CN(C)C(=S)SSC(=S)N(C)C,-3.966898437407706,-3.966898437407706,1,0,0,0,0,0,0,0,0,239.988332384,2.0608,0.6666666666666666,0,0,0,0,0,4,0,6.48,0.11591737125707448,0.8389433072612043,0.0013108436144225696,0.5442188229027296,0.9079622345782296,692.6548862033321,1155.609566964782,1272.7506970613053,2.547569075834532,0.7111064591204146
aziprotryn,CSc1nc(NC(C)C)nc(N=[N+]=[N-])n1,-6.8243736700430855,-6.8243736700430855,0,0,0,0,0,0,0,0,0,225.07966435199998,2.3556,0.5714285714285714,0,0,0,0,1,6,1,99.46000000000001,0.2435677910901465,0.905485526329133,0.0007381941758956786,0.42437714548318084,0.6258629750614476,847.8297384317136,1250.3624384303025,1997.821389430396,3.0151117470134814,0.14068354406054193
simetryn,CCNc1nc(NCC)nc(SC)n1,-9.998797732340453,-9.998797732340453,0,0,0,0,0,0,0,0,0,213.10481647999998,1.4570999999999998,0.625,0,0,0,0,1,6,2,62.730000000000004,0.19994979944291524,0.888662872238053,0.000875936087446047,0.45856111861518933,0.6608815086914139,754.4859929430876,1087.3705184786916,1645.3335494765954,2.8590200656893234,0.2036856286762162
desmetryn,CNc1nc(NC(C)C)nc(SC)n1,-12.54402966560118,-12.54402966560118,1,1,1,1,1,1,1,0,0,213.10481647999998,1.4555,0.625,0,0,0,0,1,6,2,62.730000000000004,0.2593958654725412,0.9154683261780863,0.0008800287581649875,0.4023900393457734,0.6428335631401293,730.4688138607523,1166.9520228192089,1815.3252874956509,2.9500339975012535,0.13177888794115855
ametryn,CCNc1nc(NC(C)C)nc(SC)n1,-8.665278659957504,-8.665278659957504,0,0,0,0,0,0,0,0,0,227.12046654399998,1.8455999999999997,0.6666666666666666,0,0,0,0,1,6,2,62.730000000000004,0.3071066663979185,0.9375464777155171,0.0009410083404711808,0.34786003237398155,0.6913571569598214,734.6982244744459,1460.1817639975395,2112.0512737852496,3.0777540405608312,0.0987500659880976
prometryn,CSc1nc(NC(C)C)nc(NC(C)C)n1,-8.68492979751591,-8.68492979751591,1,1,1,1,1,1,1,1,0,241.13611660799998,2.2340999999999998,0.7,0,0,0,0,1,6,2,62.730000000000004,0.2104155607459609,0.8829745454813581,0.0005534122683062821,0.4694208687648953,0.6083599595273187,1099.2888925090222,1424.6561894770875,2341.798087079912,3.174850982528319,0.1974146842353625
terbutryn,CCNc1nc(NC(C)(C)C)nc(SC)n1,-8.02330577420042,-8.02330577420042,1,1,1,1,1,1,1,0,0,241.13611660799998,2.2356999999999996,0.7,0,0,0,0,1,6,2,62.730000000000004,0.2275368613697158,0.8932425126312349,0.0005636371089172905,0.4495751479210547,0.6080835799493518,1078.8565378838168,1459.2331200730748,2399.724590811376,3.1982773995993545,0.15346814170338663
dipropetryn,CCSc1nc(NC(C)C)nc(NC(C)C)n1,-6.476972362889683,-6.476972362889683,0,0,0,0,0,0,0,0,0,255.15176667199998,2.624200000000001,0.7272727272727273,0,0,0,0,1,6,2,62.730000000000004,0.2105116239516027,0.8938808470348106,0.0005634636625320781,0.4483046188746325,0.6556622897194991,1163.6283460997313,1701.850022650827,2595.619802046112,3.269807605698899,0.1744372568810331
methapyrilene,CN(C)CCN(Cc1sccc1)c2ccccn2,-3.58351893845611,-3.58351893845611,0,0,0,0,0,0,0,0,0,261.1299686080001,2.7113000000000014,0.35714285714285715,0,0,0,0,2,4,0,19.37,0.18930563123379943,0.885064445461805,0.0005251213652317175,0.4654685031013244,0.6775192730828632,1290.2146397793163,1877.99019491092,2771.8623949480398,3.370799144529897,0.28776974576948083
methomyl,CNC(=O)O\N=C(/C)SC,-11.21847892105874,-11.21847892105874,1,1,1,0,0,0,0,0,0,162.04629856,1.0388,0.6,0,0,1,0,0,4,1,50.69,0.5990073755959032,0.9873366970899325,0.004535034926588543,0.15863872975898022,0.8498572187270698,187.39816395777365,1003.9268636207511,1181.2888582913367,2.704296893507146,0.06898201858544285
ethidimuron,CC[S](=O)(=O)c1sc(nn1)N(C)C(=O)NC,-18.75715298057358,-18.75715298057358,0,0,0,0,0,0,0,0,0,264.0350822440002,0.1073,0.5714285714285714,0,0,2,0,1,6,1,92.26,0.5935393618563434,0.986991167609205,0.0019544669225278555,0.1607744851069912,0.8808995112135272,450.71088236898646,2469.4900793073234,2803.37319736431,3.2903628137014085,0.06464292475496808
oxamyl,CNC(=O)O\N=C(SC)\C(=O)N(C)C,-9.84453538008183,-9.84453538008183,1,1,0,0,0,0,0,0,0,219.067762276,0.10709999999999997,0.5714285714285714,0,0,2,0,0,5,1,70.99999999999999,0.37020285955200705,0.9576155803621271,0.0015251326189870185,0.2880493017656984,0.8161472468152774,535.1319856743712,1516.2213347289544,1857.7791454243895,2.985654493769775,0.11873896697666932
aldicarb,CNC(=O)O\N=C\C(C)(C)SC,-6.612613560778816,-6.612613560778816,1,1,1,1,1,1,1,1,0,190.077598688,1.4698,0.7142857142857143,0,0,1,0,0,4,1,50.69,0.5741582464093363,0.985012417467727,0.003342754801542932,0.17248344104401556,0.9559119703656493,285.9653271380911,1584.834333465511,1657.9291635602076,3.045168075091401,0.25454894898969654
aldicarb sulfone,CNC(=O)O\N=C\C(C)(C)[S](C)(=O)=O,-8.216088098632316,-8.216088098632316,0,0,0,0,0,0,0,0,0,222.067427928,0.15139999999999998,0.7142857142857143,0,0,1,0,0,5,1,84.82999999999998,0.48923508423952927,0.9757500586669922,0.0023441289732025407,0.21888769497475483,0.9610368644251008,409.9761043062984,1800.0196393734464,1872.9974946905195,3.030664177377287,0.3663756785159852
butocarboxim,CNC(=O)O\N=C(\C)C(C)SC,-9.740968623038354,-9.740968623038354,0,0,0,0,0,0,0,0,0,190.077598688,1.4698,0.7142857142857143,0,0,1,0,0,4,1,50.69,0.4011194988023454,0.9636323945895527,0.00208484426786018,0.26723137558603494,0.8430529563294438,404.37214871436294,1275.7002604328486,1513.191135687492,2.89680663875633,0.18380547309824816
butoxycarboxim,CNC(=O)O\N=C(/C)C(C)[S](C)(=O)=O,-15.068273526459642,-15.068273526459642,0,0,0,0,0,0,0,0,0,222.067427928,0.15139999999999998,0.7142857142857143,0,0,1,0,0,5,1,84.82999999999998,0.5333415409602732,0.9812877158825954,0.0024866747519530453,0.1925471855362173,0.9333087627057354,375.32401934459284,1819.2589786899625,1949.2573641072306,3.0531630187968015,0.2260346375890242
acibenzolar-S-methyl,CSC(=O)c1cccc2nnsc12,-4.406719247264253,-4.406719247264253,0,0,0,0,0,0,0,0,0,209.992154812,2.1945000000000006,0.125,0,0,0,1,1,5,0,42.85,0.39121705337403434,0.9604080980475325,0.0017879208139204973,0.2785969942492581,0.75049655332728,419.759391738169,1130.7658848767003,1506.6903103865297,2.696161808814783,0.043362903506940116
quinomethionate,Cc1ccc2nc3SC(=O)Sc3nc2c1,-5.075173815233827,-5.075173815233827,0,0,0,0,0,0,0,0,0,233.992154812,2.5746200000000004,0.1,0,0,0,1,2,5,0,42.85,0.6301889465285243,0.9895824175534095,0.0026782998442263168,0.1439674924041878,0.8574863898779356,320.160713792536,1906.912804176333,2223.8403159352592,3.081901948048943,0.020353796936832425
metribuzin,CSC1=NN=C(C(=O)N1N)C(C)(C)C,-11.31447452624639,-11.31447452624639,0,0,0,0,0,0,0,0,0,214.088832068,0.3714999999999997,0.625,0,0,0,0,1,6,1,73.8,0.41613671002538033,0.9660819294827121,0.0019417362260440675,0.25823575570970025,0.8157126714433779,420.0944806521138,1326.990486385546,1626.786652752958,2.805719645014332,0.22291639505419722
tricyclazole,Cc1cccc2sc3nncn3c12,-12.676076274775909,-12.676076274775909,0,0,0,0,0,0,0,0,0,189.036068224,2.25242,0.1111111111111111,0,0,0,1,2,4,0,30.19,0.30397495016635223,0.931225243891943,0.00157832268533042,0.36444415914978134,0.6384731580092329,404.5263772379786,708.6935737307765,1109.98178206973,2.42361999198618,0.032328794207608674
thidiazuron,O=C(Nc1snnc1)Nc2ccccc2,-17.216707939626428,-17.216707939626428,0,0,0,0,0,0,0,0,0,220.041881876,2.1821,0.0,0,0,2,1,1,4,2,66.91,0.774296234901758,0.9966364035487468,0.004114772916018818,0.08195046748749962,0.9180495325126077,223.11061904258173,2499.395132088588,2722.505751130878,3.515762609850952,2.0251985822311119e-13
ethiozin,CCSC1=NN=C(C(=O)N1N)C(C)(C)C,-5.298317366548036,-5.298317366548036,0,0,0,0,0,0,0,0,0,228.104482132,0.7615999999999996,0.6666666666666666,0,0,0,0,1,6,1,73.8,0.38868996694685193,0.9613479317075365,0.0016891672115935544,0.27533643820177855,0.8496224811684033,502.98305303172,1552.085558647675,1826.794362259862,2.915628412889547,0.2537847920583633
molinate,CCSC(=O)N1CCCCCC1,-1.7172079949962848,-1.7172079949962848,1,0,0,0,0,0,0,0,0,187.103085164,2.735500000000001,0.8888888888888888,0,1,1,0,0,2,0,20.310000000000002,0.4791253460237255,0.9753359818522115,0.003178635593772903,0.22072544598297356,0.8899368677086813,279.9744863651906,1128.821447498194,1268.428681244062,2.6733095110814182,0.2579758476302249
S-ethyl dipropylthiocarbamate,CCCN(CCC)C(=O)SCC,0.7910049272250538,0.7910049272250538,1,1,1,0,0,0,0,0,0,189.118735228,2.9815000000000014,0.8888888888888888,0,0,1,0,0,2,0,20.310000000000002,0.32797722695614623,0.9477546013610213,0.0017585078918486363,0.31900033792930643,0.7917977294226529,450.2668046546401,1117.617103085783,1411.4931901872267,2.8050777536250857,0.2351165810141266
thiabendazole,[nH]1c2ccccc2nc1c3cscn3,-13.060487973686241,-13.060487973686241,0,0,0,0,0,0,0,0,0,201.036068224,2.686400000000001,0.0,0,0,0,1,2,3,1,41.57,0.7344983546167237,0.995173598938182,0.004618689187108755,0.0981300564374967,0.9018699435647624,195.2653462982475,1794.5974275304989,1989.8627738242512,3.144410973522708,2.9578406287383117e-12
bentazone,CC(C)N1C(=O)c2ccccc2N[S]1(=O)=O,-8.411832675758411,-8.411832675758411,0,0,0,0,0,0,0,0,0,240.056863244,1.2074999999999998,0.3,0,1,1,1,0,3,1,66.48,0.26077321836145484,0.9268121547683206,0.001282076669834798,0.3755252718176267,0.7629164234800984,595.0630265960647,1208.9289058990114,1584.6151278070472,2.655419751814591,0.23805391132317907
buthidazole,CN1CC(O)N(C1=O)c2sc(nn2)C(C)(C)C,-15.38412647587812,-15.38412647587812,0,0,0,0,0,0,0,0,0,256.099396752,1.0258,0.7,0,1,2,0,1,5,1,69.56,0.5644985318032801,0.9845517136499097,0.001971455625507686,0.17509404087240144,0.8905254178532361,451.70959281617587,2297.387574623876,2579.8113434674574,3.2240633620259174,0.15711569405303782
thiodicarb,CSC(/C)=N/OC(=O)N(C)SN(C)C(=O)O\N=C(/C)SC,-2.76669474436376,-2.76669474436376,0,0,0,0,0,0,0,0,0,354.0490180560005,3.079200000000002,0.6,0,0,2,0,0,9,0,83.8,0.508134530452498,0.9783135845240881,0.0007063271390800685,0.20712925996978315,0.9472850520632236,1341.1420850924437,6133.57982395299,6474.904054058296,4.435790512228272,0.2752272781619177
pebulate,CCCCN(CC)C(=O)SCCC,-4.310896207901849,-4.310896207901849,1,1,1,1,1,1,1,1,1,203.134385292,3.3716000000000026,0.9,0,0,1,0,0,2,0,20.310000000000002,0.3745360198011826,0.9581546120709701,0.0014552717397312306,0.2862511822982201,0.7901145510827001,542.9326561571406,1498.6103758370557,1896.700135168373,3.111810271855618,0.15837495375809238
vernolate,CCCSC(=O)N(CCC)CCC,0.8553780196477646,0.8553780196477646,0,0,0,0,0,0,0,0,0,203.134385292,3.3716000000000026,0.9,0,0,1,0,0,2,0,20.310000000000002,0.26676058920203244,0.9278103787015183,0.0011185596568282859,0.37305214270091697,0.7393525485797823,660.9862460767105,1310.009539349572,1771.8333991895493,3.033624684835697,0.1789457624943235
ethiofencarb,CCSCc1ccccc1OC(=O)NC,-9.011889433252344,-9.011889433252344,0,0,0,0,0,0,0,0,0,225.08234972,2.6579000000000006,0.36363636363636365,0,0,1,1,0,3,1,38.33,0.14060578402790985,0.8369134187066497,0.000708108179383267,0.5473352990523708,0.6481456490612555,915.3200992901446,1083.9073249621683,1672.3206065365864,2.8544108537106263,0.3162091606869119
methiocarb,CNC(=O)Oc1cc(C)c(SC)c(C)c1,-5.576121249816978,-5.576121249816978,1,1,1,1,1,1,0,0,0,225.08234972,2.743540000000001,0.36363636363636365,0,0,1,1,0,3,1,38.33,0.515384386374881,0.9793795084506056,0.0021358048088732616,0.2020291524187782,0.9288531714767579,434.89609519456604,1999.4867693499461,2152.640299619172,3.1904896766984097,0.23784195879453524
cycloate,CCSC(=O)N(CC)C1CCCCC1,-0.6418538861723948,-0.6418538861723948,0,0,0,0,0,0,0,0,0,215.134385292,3.5141000000000027,0.9090909090909091,1,0,1,0,0,2,0,20.310000000000002,0.28262811405454435,0.9352108024439254,0.001366143696340124,0.3540914500410724,0.8028612876662466,587.6843627922146,1332.506120093964,1659.6965634839444,2.8829368291779383,0.28755552428512815
methoprotryn,COCCCNc1nc(NC(C)C)nc(SC)n1,-10.341742483467284,-10.341742483467284,0,0,0,0,0,0,0,0,0,271.14668129200044,1.8621999999999999,0.7272727272727273,0,0,0,0,1,7,2,71.96000000000001,0.4206384409080059,0.9668156332253608,0.0008795002592851392,0.25547510906357335,0.8149988011520665,926.6612403440339,2956.169791737092,3627.207533996747,3.7197107108915994,0.1481022339960203
butylate,CCSC(=O)N(CC(C)C)CC(C)C,0.766238435648986,0.766238435648986,1,1,0,0,0,0,0,0,0,217.150035356,3.4735000000000023,0.9090909090909091,0,0,1,0,0,2,0,20.310000000000002,0.148011542911379,0.864134432027481,0.0009412738119651631,0.5032610489443258,0.7348053326963826,780.6499271049282,1139.8174577766738,1551.1828875738984,2.8258245391475385,0.3748534643294413
carboxin,CC1=C(SCCO1)C(=O)Nc2ccccc2,-10.704190422904546,-10.704190422904546,0,0,0,0,0,0,0,0,0,235.066699656,2.620000000000001,0.25,0,1,1,1,0,3,1,38.33,0.5768080000340738,0.9855972301379867,0.002029720346487739,0.16910972752721393,0.8581366055635209,422.78563500063166,2145.398937160933,2500.0669162132913,3.2816762512859925,0.07324170747659539
oxycarboxin,CC1=C(C(=O)Nc2ccccc2)[S](=O)(=O)CCO1,-10.823762369234872,-10.823762369234872,1,1,1,1,1,0,0,0,0,267.0565288960003,1.3016,0.25,0,1,1,1,0,4,1,72.47,0.4820041244511783,0.9757963364313472,0.0014778739784742452,0.2186812973419565,0.8606006570443743,582.3234386553426,2291.6817304932656,2662.88633611292,3.2182046308396375,0.1133032349148479
thifensulfuron-methyl,COC(=O)c1sccc1[S](=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2,-19.644456175574483,-19.644456175574483,0,0,0,0,0,0,0,0,0,387.03072513600046,0.5471199999999999,0.25,0,0,2,0,2,10,2,149.46999999999997,0.3585299710167938,0.9531436378058326,0.000590715971905439,0.3025181080700189,0.9534239471583799,1614.0141667119212,5086.7690777698945,5335.264645838496,3.941374550774486,0.26337839633010635
thiophanate-methyl,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,-7.841961189356706,-7.841961189356706,1,1,0,0,0,0,0,0,0,342.0456469280004,1.7921999999999998,0.16666666666666666,0,0,2,1,0,6,4,100.72000000000001,0.16264988510418943,0.8301852860462432,0.0002559810915503838,0.5574875701146327,0.5810189895757891,2269.773076037647,2365.5796647350394,4071.4326161046565,3.5657079956437228,0.17372608527505196
oryzalin,CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)[S](N)(=O)=O)[N+]([O-])=O,-8.565938002054866,-8.565938002054866,0,0,0,0,0,0,0,0,0,346.0947052960004,1.7768000000000002,0.5,0,0,0,1,0,7,1,149.67999999999998,0.2500588748667514,0.9229567516920966,0.0006179115100682316,0.3849036691251118,0.8963655629266497,1450.6374267533395,3378.251593677494,3768.8324199419726,3.522976020327575,0.39861101319736103
STK366145,CCN(CCN[S](C)(=O)=O)c1ccc(N=O)c(C)c1,-11.502875129116727,-11.502875129116727,0,0,0,0,0,0,0,0,0,285.11471246800056,1.76842,0.5,0,0,0,1,0,5,1,78.84,0.2869564780493712,0.9362006539580942,0.0006807883028469926,0.35146598061325474,0.7842591042856756,1151.986749781067,2570.5364000119516,3277.6621730815173,3.502163152234862,0.34080924015718045
isomethiozin,CSC1=NN=C(C(=O)N1\N=C\C(C)C)C(C)(C)C,-6.672032945461067,-6.672032945461067,0,0,0,0,0,0,0,0,0,268.1357822600003,2.1475999999999997,0.6666666666666666,0,0,0,0,1,6,0,60.14,0.22648794059562793,0.9007404784283135,0.0005326704249039309,0.43435767579350193,0.6459371509481374,1212.6394121930734,1803.3268218605199,2791.799200918403,3.289346368670066,0.1972529738929041
nitralin,CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)[S](C)(=O)=O)[N+]([O-])=O,0.8743736634389684,0.8743736634389684,1,1,1,1,1,1,1,1,1,345.0994563280005,2.5329000000000006,0.5384615384615384,0,0,0,1,0,7,0,123.66,0.19976423258639767,0.8994959842377712,0.0005903702388689683,0.43692902666236694,0.9139794112949141,1548.1461481627468,3238.452056859305,3543.243990880613,3.472615367092017,0.38854128749203404
bupirimate,CCCCc1c(C)nc(NCC)nc1O[S](=O)(=O)N(C)C,-4.605170185988091,-4.605170185988091,0,0,0,0,0,0,0,0,0,316.15691162800067,1.74462,0.6923076923076923,0,0,0,0,1,6,1,84.42,0.18449105416630315,0.8720443536972721,0.00036787043409406886,0.48942685376336564,0.6335363656880403,1722.1725558027244,2229.258435047908,3518.7537066271857,3.435689480338372,0.20651545271256228
dithianone,O=C1C2=C(SC(=C(S2)C#N)C#N)C(=O)c3ccccc13,-12.043553716032399,-12.043553716032399,0,0,0,0,0,0,0,0,0,295.9714193680001,2.1513400000000003,0.0,1,1,0,1,0,6,0,81.72,0.4066561376629768,0.9643755338782543,0.0009757433670188877,0.2645370099948815,0.8062143028175994,826.2565035730275,2518.1346496262463,3123.4060730822303,3.303497054890263,0.0633139039482036
metsulfuron-methyl,COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2,-25.04075395048272,-25.04075395048272,0,0,0,0,0,0,0,0,0,381.0743042000005,0.48561999999999983,0.21428571428571427,0,0,2,1,1,9,2,149.46999999999997,0.5565300193092823,0.9834419075697323,0.0008693295052254577,0.18122365859789458,0.9499988644868876,1092.7949169751332,5728.578367060294,6030.089699269702,4.104762400896337,0.19211289610163118
rimsulfuron,CC[S](=O)(=O)c1cccnc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2,-9.615805480084347,-9.615805480084347,0,0,0,0,0,0,0,0,0,431.0569398840005,0.19279999999999942,0.2857142857142857,0,0,2,0,2,10,2,166.53999999999996,0.6034965873269907,0.9877565704246192,0.0006307436358059851,0.15600306914607234,0.8867133220090633,1405.8220672745933,7990.619429797852,9011.502626004505,4.618717529787691,0.06988807282037322
sulfometuron methyl,COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)cc(C)n2,-29.735155270198756,-29.735155270198756,0,0,0,0,0,0,0,0,0,364.0841406120005,1.39044,0.2,0,0,2,1,1,7,2,127.35,0.4925329959204366,0.9764749766431291,0.0008554123944749077,0.21563074917506683,0.9429083545237761,1102.285120737089,4820.063248801391,5111.910638691716,3.891146083281067,0.22581653390118375
tribenuron-methyl,COC(=O)c1ccccc1[S](=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2,-18.390221536467656,-18.390221536467656,0,0,0,0,0,0,0,0,0,395.08995426400054,0.5099199999999997,0.26666666666666666,0,0,2,1,1,9,1,140.68,0.46573429372092956,0.9732577707051878,0.0006482873408022472,0.22971571944899224,0.9196043686062373,1418.513536710803,5678.632913826313,6175.082576470262,4.096757438114699,0.2840409005677625
sulfosulfuron,CC[S](=O)(=O)c1nc2ccccn2c1[S](=O)(=O)NC(=O)Nc3nc(OC)cc(OC)n3,-12.971540487669746,-12.971540487669746,0,0,0,0,0,0,0,0,0,470.06783891600054,0.4454999999999994,0.25,0,0,2,0,3,11,2,170.94999999999993,0.45707522091950065,0.972044785047223,0.00042016133735207667,0.2347955192555814,0.9186096600062789,2186.3260094217676,8553.741564342363,9311.617258938793,4.616211515552375,0.3335801425483263
buprofezin,CC(C)N1C(=O)N(CSC1=NC(C)(C)C)c2ccccc2,-0.8329091229351039,-0.8329091229351039,0,0,0,0,0,0,0,0,0,305.1561833560006,4.1822000000000035,0.5,0,1,2,1,0,3,0,35.910000000000004,0.4131688712454487,0.965722138602435,0.0009071079090928213,0.2595780249041498,0.8418480950409606,928.0572758789793,3009.8204579378935,3575.2536302780954,3.506933747737175,0.24036868794930494
bensulfuron methyl,COC(=O)c1ccccc1C[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2,-24.97176107899577,-24.97176107899577,0,0,0,0,0,0,0,0,0,410.0896199160005,0.9319000000000001,0.25,0,0,2,1,1,9,2,145.81,0.38058208634796203,0.9595791691428218,0.0005310587292838136,0.2814388355347778,0.8799961011391148,1657.0598553683099,5181.254425344101,5887.815205814212,3.937542570496492,0.277376749192011
foramsulfuron,COc1cc(OC)nc(NC(=O)N[S](=O)(=O)c2c(NC=O)cccc2C(=O)N(C)C)n1,-25.859064273996673,-25.859064273996673,0,0,0,0,0,0,0,0,0,452.11141798000057,0.27430000000000065,0.23529411764705882,0,0,4,1,1,9,3,168.92000000000002,0.3310685419757353,0.946912827101553,0.00044829729346505955,0.3214904320046623,0.9401873138848177,2097.2406650456305,6133.3056014888325,6523.4932559834815,4.037900909220766,0.4043984367168296
mesosulfuron-methyl,COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2,-25.223075507276675,-25.223075507276675,0,0,0,0,0,0,0,0,0,503.0780692520006,-0.15999999999999903,0.29411764705882354,0,0,2,1,1,11,3,191.97999999999996,0.40266550127334855,0.9637463441755619,0.0003125638515076478,0.2668201343381703,0.8797323912383032,2814.5685657344093,9279.911131067429,10548.561384678711,4.7418321069199765,0.22062982085018382
furathiocarb,CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12,-8.935903526274423,-8.935903526274423,0,0,0,0,0,0,0,0,0,382.1562429320007,4.262400000000004,0.5555555555555556,0,1,2,1,0,6,0,68.31,0.6310849054656243,0.9896852745926714,0.0008074421790217601,0.1432587074297009,0.914427896949361,1132.4995407810095,7228.804391388733,7905.275435608291,4.611345044999333,0.09956386024743824
flubenzimine,FC(F)(F)N=C1SC(=Nc2ccccc2)N(c3ccccc3)C1=NC(F)(F)F,-23.85876005287556,-23.85876005287556,0,0,0,0,0,0,0,0,0,416.0530366400003,5.764100000000004,0.11764705882352941,0,1,0,2,0,4,0,40.32,0.18286635082462743,0.8911767021947432,0.0003285183173831121,0.4536563517303622,0.7673221985439341,2335.7059802820577,3950.6534871741173,5148.6240000235275,3.705727566584184,0.30415021325912517
thiazafluron,CNC(=O)N(C)c1sc(nn1)C(F)(F)F,-10.373491181781864,-10.373491181781864,0,0,0,0,0,0,0,0,0,240.029266504,1.3325,0.5,0,0,2,0,1,4,1,58.120000000000005,0.5678770711840613,0.9848591723170963,0.002272295884703177,0.1733563114019327,0.8708682384639943,383.25477079220826,1925.3086572019165,2210.792140723499,3.067098448894613,0.07105240955228473
flufenacet,CC(C)N(C(=O)COc1sc(nn1)C(F)(F)F)c2ccc(F)cc2,-7.438383530044308,-7.438383530044308,0,0,0,0,0,0,0,0,0,363.06646053600036,3.5164000000000026,0.35714285714285715,0,0,1,1,1,5,0,55.32000000000001,0.5285172521682594,0.9810973732416517,0.0007148625215126795,0.1935147131830834,0.8821934386516836,1234.074261978268,5625.888589133479,6377.159863863767,4.268031188219697,0.20958217972964613
isoxaflutole,C[S](=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F,-10.87804719253426,-10.87804719253426,0,0,0,0,0,0,0,0,0,359.04391352400035,3.205300000000002,0.3333333333333333,1,0,0,1,1,5,0,77.24,0.3699314546700801,0.9573639834187982,0.0006607755887953515,0.2888844115775219,0.8839881707738296,1337.803916735806,4093.6886512895117,4630.931483739154,3.7419035817766217,0.24392060665218196
penoxsulam,COc1cnc(OC)n2nc(N[S](=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12,-29.82824569326477,-29.82824569326477,0,0,0,0,0,0,0,0,0,483.0635806480004,2.6050000000000004,0.3125,0,0,0,1,2,9,1,116.94,0.14188362665872398,0.8556578121262995,0.0002183244989240734,0.5175419872312145,0.7137639608854073,3269.2801971510885,4508.8020688846755,6316.9371332388555,3.818350124316013,0.322032306330707
thiazopyr,COC(=O)c1c(CC(C)C)c(C2=NCCS2)c(nc1C(F)F)C(F)(F)F,-3.044522437723423,-3.044522437723423,0,0,0,0,0,0,0,0,0,396.0930898840005,4.516500000000003,0.5625,0,1,0,0,1,5,0,51.55,0.18885882440047508,0.88337001112986,0.00031304670924611836,0.46867624586320866,0.6697311611195049,2139.3969057600284,3057.165338412166,4564.764962260214,3.5089972116461667,0.2852379210137216
"2,2'-dichlorodiethylsulfide",ClCCSCCCl,1.0477854618048597,1.0477854618048597,0,0,0,0,0,0,0,0,0,157.972376616,2.1972000000000005,1.0,0,0,0,0,0,1,0,0.0,0.6759460856488585,0.9924151929389884,0.005586615517369407,0.12293121989092227,0.9013776377603566,161.3459231189033,1183.048595566085,1312.4894006751633,2.8897624010777783,0.25759888982776447
tetrasul,Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1,0.07257069283483517,0.07257069283483517,0,0,0,0,0,0,0,0,0,321.89443191200013,6.451400000000001,0.0,0,0,0,2,0,1,0,0.0,0.32031893152059054,0.9460516288683699,0.0006711348860909884,0.3240159186143547,0.8612185681061728,1283.2272408342874,3410.7556555623487,3960.3833241341167,3.654185524688996,0.2881262287253961
endosulfan,ClC1=C(Cl)C2(Cl)C3CO[S](=O)OCC3C1(Cl)C2(Cl)Cl,0.06187540371808745,0.06187540371808745,0,0,0,0,0,0,0,0,0,403.81688113200016,3.689800000000001,0.7777777777777778,2,1,0,0,0,3,0,35.53,0.08535989742261306,0.794704948808739,0.0005373584371179447,0.6069959178931104,0.9614014202808033,1789.125012044401,2833.7378834601877,2947.5074861367666,3.049890488585446,0.5391677840160772
$\alpha$-endosulfan,ClC1=C(Cl)C2(Cl)[C@H]3CO[S](=O)OC[C@H]3[C@]1(Cl)C2(Cl)Cl,0.24994013891288153,0.24994013891288153,1,1,0,0,0,0,0,0,0,403.81688113200016,3.689800000000001,0.7777777777777778,2,1,0,0,0,3,0,35.53,0.07767574957591596,0.7853318427636586,0.000557732984308381,0.6190750332079595,0.9478227802078463,1699.4203442767468,2601.864441386831,2745.0959142554825,2.9424475712533473,0.6544878651742385
$\beta$-endosulfan,ClC1=C(Cl)C2(Cl)[C@@H]3CO[S](=O)OC[C@@H]3[C@@]1(Cl)C2(Cl)Cl,-2.17309114855187,-2.17309114855187,1,1,1,0,0,0,0,0,0,403.81688113200016,3.689800000000001,0.7777777777777778,2,1,0,0,0,3,0,35.53,0.09506863331456258,0.8066905174662988,0.0005512872310804045,0.590974118747983,0.9697692953247666,1759.0998678206772,2886.6256323313323,2976.610670442632,3.060340367767946,0.5773367782800087
endosulfan sulfate,ClC1=C(Cl)C2(Cl)C3CO[S](=O)(=O)OCC3C1(Cl)C2(Cl)Cl,-13.617059619240436,-13.617059619240436,0,0,0,0,0,0,0,0,0,419.81179575200014,3.355900000000001,0.7777777777777778,2,1,0,0,0,4,0,52.60000000000001,0.10227884788957724,0.8149448349064002,0.0005316575599790117,0.5795385371650276,0.9748252643750156,1833.5585492539576,3084.1766041428664,3163.8250636848315,3.0910027361475474,0.5466801560730987
mcpa-thioethyl,CCSC(=O)COc1ccc(Cl)cc1C,0.7985076962177716,0.7985076962177716,0,0,0,0,0,0,0,0,0,244.032478336,3.3069200000000016,0.36363636363636365,0,0,0,1,0,3,0,26.3,0.4565480205325503,0.9719099339958861,0.0015606917302039547,0.23535309685685518,0.9227435027477956,591.2400795685701,2318.0614543508905,2512.1406408693656,3.328030344979473,0.33631805228516637
"1,2,4-trichloro-5-[(4-chlorophenyl)sulfonyl]benzene",Clc1ccc(cc1)[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl,-8.83927669058535,-8.83927669058535,0,0,0,0,0,0,0,0,0,353.8842611520002,5.133000000000001,0.0,0,0,0,2,0,2,0,34.14,0.4101534031929595,0.9634648928556515,0.0008236331544171491,0.2678346509222585,0.9627493570564173,1168.9055399156616,4201.708229829212,4364.280483838319,3.6973524968902938,0.40677061902486494
chlorthiamid,NC(=S)c1c(Cl)cccc1Cl,-10.46310334047155,-10.46310334047155,0,0,0,0,0,0,0,0,0,204.95197552,2.627600000000001,0.0,0,0,0,1,0,1,1,26.02,0.16630288508102786,0.8464740787328013,0.0009900629475163869,0.5324299334498909,0.605026935244982,611.0994626783242,694.4230814342799,1147.7556468673588,2.4396221408238246,0.217879415182605
"2-chloroallyl-N,N-diethyldithiocarbamate",CCN(CC)C(=S)SCC(Cl)=C,-0.40546510810816444,-0.40546510810816444,0,0,0,0,0,0,0,0,0,223.025619128,3.0988000000000016,0.625,0,0,0,0,0,2,0,3.24,0.3698285619118047,0.957538215522312,0.0015808237642913347,0.28830637491104194,0.8160492176855727,516.2177063117458,1461.1506787566595,1790.5178353098395,2.901413802395665,0.1985650007895767
thiacloprid,Clc1ccc(CN2CCSC2=NC#N)cn1,-20.617905321288585,-20.617905321288585,0,0,0,0,0,0,0,0,0,252.02364496799999,2.1208799999999997,0.3,0,1,0,0,1,4,0,52.28,0.6265225722797766,0.9892325757235194,0.0020783496429003048,0.1463520110125287,0.9480151368661109,456.1384269988232,2954.698950219163,3116.721279352798,3.5936187042404426,0.3178665053529471
chloromethiuron,CN(C)C(=S)Nc1ccc(Cl)cc1C,-12.206072645530174,-12.206072645530174,0,0,0,0,0,0,0,0,0,228.048797096,2.9068200000000006,0.3,0,0,0,1,0,1,1,15.27,0.5542384331774461,0.9836162288112785,0.0021069558252268432,0.1802751075969123,0.8897177526399399,422.2764150948202,2084.074878884992,2342.4000169730193,3.2555270211297835,0.17339459254574355
etridiazole,CCOc1snc(n1)C(Cl)(Cl)Cl,-0.831963048859085,-0.831963048859085,1,1,1,0,0,0,0,0,0,245.91881682,2.7635000000000014,0.6,0,0,0,0,1,4,0,35.010000000000005,0.2668722225053407,0.9302011006652725,0.0013874618295516203,0.367050285820779,0.8417431975793217,606.6784538867955,1391.2738428611274,1652.8483352905512,2.7155739303707302,0.2526445268757596
clothianidin,CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O,-24.249626361562573,-24.249626361562573,0,0,0,0,0,0,0,0,0,249.008723176,0.6531999999999998,0.3333333333333333,0,0,0,0,1,5,2,92.44999999999999,0.6870538918213532,0.9929329069511046,0.002443978378151474,0.11867705040836293,0.9483385622415403,388.0306678321864,3100.721195642972,3269.6352538000274,3.678849720288357,0.1673561765082808
chlobenthiazone,CN1C(=O)Sc2cccc(Cl)c12,-0.2623642644674911,-0.2623642644674911,0,0,0,0,0,0,0,0,0,198.985862492,2.2534,0.125,0,0,0,1,1,3,0,22.0,0.2881711954676302,0.9227319238212836,0.001320978299801577,0.38544233908727865,0.6172708520779498,467.28311295550395,748.335655026126,1212.3294863299734,2.4657952231802818,0.03720137204627459
prothiocarb hydrochloride,[Cl-].CCSC(=O)NCCC[NH+](C)C,-21.639556568820566,-21.639556568820566,0,0,0,0,0,0,0,0,0,226.090661908,-3.012299999999997,0.875,0,0,1,0,0,2,2,33.54,0.7309915428359292,0.9950329389077199,0.004154266386097805,0.09954622287493162,0.9330225457807246,224.5938173110592,2105.063247426799,2256.176184537263,3.1797901438485594,0.0998342306565167
thiamethoxam,CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O,-21.46520318167579,-21.46520318167579,0,0,0,0,0,0,0,0,0,291.01928786000025,1.0232,0.5,0,1,0,0,1,5,0,84.1,0.4031194181470665,0.9638954915323724,0.00105325134072177,0.2662808318365522,0.8715338528702534,827.4699676840766,2708.298919213204,3107.508572723672,3.374373062017648,0.44100743333375064
dichlofluanid,CN(C)[S](=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,-7.686827588005412,-7.686827588005412,1,1,1,1,0,0,0,0,0,331.9623031720003,3.006000000000001,0.3333333333333333,0,0,0,1,0,3,0,40.620000000000005,0.1750412375487288,0.8840585627073583,0.0005708842599759313,0.46737614156458607,0.7377206221233154,1292.2420074332017,2039.7138254986564,2764.886549637084,3.024550763182629,0.3607007684233067
captan,ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O,-5.0293587179186074,-5.0293587179186074,1,1,1,1,1,1,0,0,0,298.93413253600016,2.913500000000001,0.5555555555555556,1,1,2,0,0,3,0,37.38,0.41100119435181437,0.9648863512325981,0.0013644241439319652,0.26266771633575964,0.9065881894864924,664.4474839575237,2293.316627917469,2529.6122920114854,3.021184334221224,0.21600496648719317
folpet,ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O,-2.9115229477415094,-2.9115229477415094,1,1,1,0,0,0,0,0,0,294.90283240800005,3.2585000000000015,0.1111111111111111,0,1,2,1,0,3,0,37.38,0.41331650014063237,0.9653318944932266,0.0014082448868132974,0.2610255418040886,0.9038046272101109,641.7950710656021,2222.22450316794,2458.744330649826,2.9956829856435148,0.1291008850425042
captafol,ClC(Cl)C(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O,-8.216088098632316,-8.216088098632316,0,0,0,0,0,0,0,0,0,346.91081024800025,3.520900000000001,0.6,1,1,2,0,0,3,0,37.38,0.36168661316989664,0.9536963035714024,0.001036982769742247,0.30077127614558424,0.9580888880671367,923.9197757406131,2943.091115436484,3071.835141908306,3.152643422588366,0.4168457374136237
diallate,CC(C)N(C(C)C)C(=O)SC\C(Cl)=C\Cl,-1.3818329128334936,-1.3818329128334936,1,0,0,0,0,0,0,0,0,269.04079052400033,4.277400000000004,0.7,0,0,1,0,0,2,0,20.310000000000002,0.5919672950749946,0.9868626237037362,0.0015588146211185428,0.16156163510121485,0.8924693923687508,572.5308065999218,3162.6705235962345,3543.7299594129736,3.669915369934253,0.2678372696815081
triallate,CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,0.11549567251708077,0.11549567251708077,0,0,0,0,0,0,0,0,0,303.0018181720004,4.843900000000003,0.7,0,0,1,0,0,2,0,20.310000000000002,0.4482391346185888,0.969789402636809,0.0011625345445760466,0.24394367082041982,0.9670944345467621,831.8844709250703,3297.936934833441,3410.149843721363,3.517669237521831,0.3984271318278574
tolylfluanid,CN(C)[S](=O)(=O)N(SC(F)(Cl)Cl)c1ccc(C)cc1,-3.8200615863476814,-3.8200615863476814,1,1,0,0,0,0,0,0,0,345.97795323600036,3.314420000000002,0.4,0,0,0,1,0,3,0,40.620000000000005,0.2203979011233992,0.9107442751932097,0.0005675648007633648,0.4129707800835251,0.7692791566306436,1355.4032166828817,2524.835881156971,3282.080190779468,3.2113079851884443,0.3099710205991799
S-(4-chlorobenzyl) diethylthiocarbamate,CCN(CC)C(=O)SCc1ccc(Cl)cc1,-3.163190604023578,-3.163190604023578,1,1,0,0,0,0,0,0,0,257.064112812,4.035000000000004,0.4166666666666667,0,0,1,1,0,2,0,20.310000000000002,0.2618992005797307,0.9278505353588472,0.0010745758761753167,0.3729522543628082,0.8799286929953246,818.861387552464,1931.9889397757497,2195.619889606231,3.0974409633547944,0.6307355926675239
chlorsulfuron,COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2Cl)n1,-11.145940877430128,-11.145940877430128,1,0,0,0,0,0,0,0,0,357.0298525440004,1.3524199999999997,0.16666666666666666,0,0,2,1,1,7,2,123.17,0.4959259558297616,0.9764741027489429,0.0008580857626041237,0.21563470653085295,0.9681274533234141,1128.2409002863947,5065.422941892241,5232.186035530261,3.995966475825295,0.20026109124559122
cyazofamid,CN(C)[S](=O)(=O)n1c(nc(Cl)c1c2ccc(C)cc2)C#N,-3.2188758248682006,-3.2188758248682006,0,0,0,0,0,0,0,0,0,324.0447743360004,2.0381,0.23076923076923078,0,0,0,1,1,5,0,78.99000000000001,0.1940470689879802,0.8878356151192714,0.00048053632424584165,0.46016075509085386,0.6764013324449764,1407.596675457422,2069.060119297955,3058.923778016461,3.1719311971985724,0.35850489465359003
prothioconazole,OC(CN1NC=NC1=S)(Cc2ccccc2Cl)C3(Cl)CC3,-9.998797732340453,-9.998797732340453,0,0,0,0,0,0,0,0,0,343.03128846000044,3.339290000000002,0.42857142857142855,1,0,0,1,1,4,2,53.84,0.18720112268279535,0.8892356855587525,0.0006603101520492382,0.45744933657057074,0.9567601785952601,1448.9557303124973,3030.5064025304264,3167.46711488337,3.332581972015134,0.43694422721957965
chlorimuron-ethyl,CCOC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(Cl)cc(OC)n2,-22.428013929184836,-22.428013929184836,0,0,0,0,0,0,0,0,0,414.04008288000045,1.8257,0.2,0,0,2,1,1,8,2,136.57999999999998,0.44930323811154754,0.9713696980176977,0.0005388943870284686,0.23757295673751852,0.8434743883063722,1565.1942358453502,5557.035063207701,6588.267694014721,4.065164208785336,0.1026695900669608
hexythiazox,C[C@H]1C(SC(=O)N1C(=O)NC2CCCCC2)c3ccc(Cl)cc3,-6.040254711277414,-6.040254711277414,0,0,0,0,0,0,0,0,0,352.1012265920006,4.980700000000004,0.5294117647058824,1,1,3,1,0,3,1,49.410000000000004,0.7261170710918147,0.9947694171939822,0.001325432835464146,0.10214600636121376,0.9616421541983223,725.5306556982723,6830.42722409884,7102.878336061567,4.557397592333831,0.15587684096195892
pyridaben,CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2ccc(cc2)C(C)(C)C,1.5606477482646683,1.5606477482646683,0,0,0,0,0,0,0,0,0,364.1376121000007,5.241500000000005,0.47368421052631576,0,0,0,1,1,4,0,34.89,0.7281775996047726,0.9948931715219285,0.0011607244864349853,0.10093352891402599,0.9474392534536262,816.2481833768865,7661.929368883978,8086.987467486222,4.763991320582911,0.09365711936756221
fluothiuron,CN(C)C(=O)Nc1ccc(SC(F)(F)Cl)c(Cl)c1,-23.85876005287556,-23.85876005287556,0,0,0,0,0,0,0,0,0,313.9858957400003,4.314700000000002,0.3,0,0,2,1,0,2,1,32.34,0.6012048260092361,0.987447843785037,0.0013484375428973003,0.1579454203333586,0.9329691141981924,691.8890082173046,4086.924924809805,4380.557579681691,3.811922177804449,0.13911407855961122
sulfentrazone,CC1=NN(C(=O)N1C(F)F)c2cc(N[S](C)(=O)=O)c(Cl)cc2Cl,-16.523560759066484,-16.523560759066484,0,0,0,0,0,0,0,0,0,385.9818729800003,2.41582,0.2727272727272727,0,0,0,1,1,6,1,85.99000000000001,0.39837341045449515,0.9629518642744479,0.0005405125431766429,0.2696733340365071,0.8095278576748212,1497.7041104673538,4495.932845229989,5553.771624541126,3.8615565418846547,0.14296293522175263
flurazole,FC(F)(F)c1nc(Cl)sc1C(=O)OCc2ccccc2,-3.6888794541139363,-3.6888794541139363,0,0,0,0,0,0,0,0,0,320.9838118040002,4.172300000000003,0.16666666666666666,0,0,0,1,1,4,0,39.19,0.3550191043616797,0.9543418166418094,0.0008246026476298131,0.2987167504657399,0.8683926416672695,1053.1043577938096,3061.455622391572,3525.4278715601895,3.445887389817863,0.3484775940707994
fipronil,Nc1n(nc(C#N)c1[S](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F,-9.392661928770137,-9.392661928770137,0,0,0,0,0,0,0,0,0,435.9387064280001,4.279179999999999,0.16666666666666666,0,0,0,1,1,5,1,84.69999999999999,0.48840703607490826,0.9760317569017665,0.0006400470446284993,0.21762814505309513,0.9374796465028069,1464.7042813031746,6309.526056623986,6730.307244707839,4.073059094750841,0.20824711557883238
fluthiacet-methyl,COC(=O)CSc1cc(N=C2SC(=O)N3CCCCN23)c(F)cc1Cl,-8.45531778769815,-8.45531778769815,0,0,0,0,0,0,0,0,0,403.0227392400004,2.7951000000000015,0.4,0,1,0,1,1,8,0,65.59,0.5089413248389348,0.9782194221086103,0.0007106422966958689,0.2075735103752317,0.9597298220983896,1350.5104136928708,6244.174012052258,6506.178997751429,4.178086050071775,0.22855704599861382
difethialone,OC1=C(C2CC(Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)c6ccccc6S1,-2.2925347571405443,-2.2925347571405443,0,0,0,0,0,0,0,0,0,538.0602130760007,8.258500000000003,0.12903225806451613,1,0,0,4,1,3,1,37.3,0.5436923077197561,0.9826308928940178,0.00025434658428628214,0.18557081756112734,0.8688167377497102,3415.8773556471497,15992.66231453054,18407.405865536773,5.920101797193701,0.1458785939779045
flubendiamide,Cc1cc(ccc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)C[S](C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F,3.101092789211817,3.101092789211817,0,0,0,0,0,0,0,0,0,682.0233237240005,5.694320000000004,0.391304347826087,0,0,2,2,0,4,2,92.34,0.4481131052280833,0.9708476052117957,0.0002309183027272341,0.23969757498673472,0.9097202605980582,3939.576247763436,14951.808882336893,16435.611615935035,5.0876839530142375,0.358231308429265
"phosphoric acid, trimethyl ester",CO[P](=O)(OC)OC,-7.24422751560335,-7.24422751560335,0,0,0,0,0,0,0,0,0,140.02384539800002,1.0337,1.0,0,0,0,0,0,4,0,44.760000000000005,0.0680518663626749,0.7667384732204995,0.0030808646238261526,0.6419595888243257,0.7687577519456602,249.52662509102177,298.8124652937541,388.69522230830876,1.828868306202411,0.279724189714424
triethylphosphate,CCO[P](=O)(OCC)OCC,-5.27003219080384,-5.27003219080384,0,0,0,0,0,0,0,0,0,182.07079559,2.2039999999999997,1.0,0,0,0,0,0,4,0,44.760000000000005,0.15385923033796076,0.831489883603791,0.0010529868071614257,0.5555398936751115,0.6020015760021092,571.708564540278,619.5224875577102,1029.1044280514302,2.468724125095728,0.17668856336264135
mevinphos,COC(=O)\C=C(/C)O[P](=O)(OC)OC,-12.388394202324129,-12.388394202324129,0,0,0,0,0,0,0,0,0,224.044974766,1.4807,0.5714285714285714,0,0,0,0,0,6,0,71.06,0.5989787194196432,0.986843973116609,0.002943337281797859,0.16167551677179087,0.9826609066761898,333.8594298224488,2029.1916584673938,2064.996831237595,3.1428434985584066,0.26509429721297517
diisopropyl methanephosphonate,CC(C)O[P](C)(=O)OC(C)C,1.5141277326297755,1.5141277326297755,0,0,0,0,0,0,0,0,0,180.09153103399998,2.659300000000001,1.0,0,0,0,0,0,3,0,35.53,0.416253362823414,0.9654825306373453,0.0033787955190867068,0.26046781573566313,0.924751815580067,273.6927435697644,971.7049333422704,1050.7737502875311,2.524230700545702,0.23023203048944235
tetraethyl pyrophosphate,CCO[P](=O)(OCC)O[P](=O)(OCC)OCC,-10.714417768752456,-10.714417768752456,0,0,0,0,0,0,0,0,0,290.0684262400006,3.3652000000000024,1.0,0,0,0,0,0,7,0,80.29,0.14894413304880913,0.8655165321510209,0.0008690175109441219,0.5008803575438657,0.9352014332875199,1076.1594806892836,2009.3139481885771,2148.5360016239733,3.0030445820653684,0.5799689344173009
tripropyl phosphate,CCCO[P](=O)(OCCC)OCCC,-2.70805020110221,-2.70805020110221,0,0,0,0,0,0,0,0,0,224.117745782,3.3743000000000025,1.0,0,0,0,0,0,4,0,44.760000000000005,0.3135308570739555,0.9434619326385544,0.0012437192458923962,0.3314808918503809,0.769202180689653,618.4693074663594,1435.1594667709244,1865.776648584363,2.9562520517985176,0.1380517583488099
tributylphosphate,CCCCO[P](=O)(OCCCC)OCCCC,-2.0957049297363137,-2.0957049297363137,1,0,0,0,0,0,0,0,0,266.16469597400027,4.544600000000004,1.0,0,0,0,0,0,4,0,44.760000000000005,0.22425936742196997,0.9052558571906411,0.0005058219835219103,0.4248668415186547,0.6824862905001133,1349.2618208250542,2167.3912977459026,3175.7286965540047,3.5446641837583046,0.1678068682785086
crotoxyphos,CO[P](=O)(OC)OC(/C)=C/C(=O)OC(C)c1ccccc1,-7.438383530044308,-7.438383530044308,0,0,0,0,0,0,0,0,0,314.09192495800056,3.6121000000000025,0.35714285714285715,0,0,0,1,0,6,0,71.06,0.5726594398431906,0.9846840559299782,0.0012724757896944905,0.17434824345914,0.9730694962802694,764.705705335183,4267.962674757567,4386.08207437661,3.871037877932356,0.24581578691971923
triphenyl phosphate,O=[P](Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3,-1.0986122886681098,-1.0986122886681098,0,0,0,0,0,0,0,0,0,326.07079559000044,5.331500000000003,0.0,0,0,0,3,0,4,0,44.760000000000005,0.157925347110334,0.869337181197152,0.00040495586177436934,0.49421945063725514,0.7158277548766361,1767.6685842751829,2560.292259675548,3576.687607086124,3.480372522356005,0.28156682219720086
tris(methylphenyl) phosphate,Cc1ccc(O[P](=O)(Oc2ccc(C)cc2)Oc3ccc(C)cc3)cc1,-2.4849066497880004,-2.4849066497880004,0,0,0,0,0,0,0,0,0,368.1177457820006,6.256760000000005,0.14285714285714285,0,0,0,3,0,4,0,44.760000000000005,0.2034751235953864,0.8526372025442575,0.00017053524626580162,0.522503397919576,0.5455057411721607,3198.7858997894086,3339.6071299506893,6122.0384642967765,4.145412173313221,0.11885432651735604
(4-{\it tert}-butylphenyl) diphenyl phosphate,CC(C)(C)c1ccc(O[P](=O)(Oc2ccccc2)Oc3ccccc3)cc1,-3.8066624897703196,-3.8066624897703196,0,0,0,0,0,0,0,0,0,382.1333958460006,6.629000000000006,0.18181818181818182,0,0,0,3,0,4,0,44.760000000000005,0.2646944171928416,0.9288431008314543,0.00035654520583179865,0.370473337823127,0.7819927287335978,2193.249876714106,4629.497674418675,5920.128799555386,4.081897230098009,0.2197884587527491
"phosphoric acid, tris(2-ethylhexyl) ester",CCCCC(CC)CO[P](=O)(OCC(CC)CCCC)OCC(CC)CCCC,-4.787491742782046,-4.787491742782046,0,0,0,0,0,0,0,0,0,434.3524967420014,8.793500000000003,1.0,0,0,0,0,0,4,0,44.760000000000005,0.1522193373485828,0.8701499868233393,0.00021491397945109448,0.49278697266805105,0.7600261689209034,3536.42034297659,5454.226986590755,7176.367353685661,4.312549304680447,0.2728067391247774
glyphosate,OC(=O)CNC[P](O)(O)=O,-14.403297222866394,-14.403297222866394,0,0,0,0,0,0,0,0,0,169.014008986,-1.2042,0.6666666666666666,0,0,0,0,0,6,4,106.86000000000001,0.4606222735391426,0.9725212716174545,0.004489829142660298,0.2328140379177539,0.9209051231452483,205.1091687198584,811.3174186897974,881.0000056453521,2.368810744774324,0.3075484797331251
krenite,[NH4+].CCO[P]([O-])(=O)C(N)=O,-16.811242831518264,-16.811242831518264,0,0,0,0,0,0,0,0,0,170.04564346200002,0.031199999999999783,0.6666666666666666,0,0,1,0,0,4,2,128.95000000000002,0.28676242719173073,0.9338635537859225,0.004257654916132505,0.3576295050891738,0.9438889839733352,221.69222319941528,585.1106923023854,619.8935491749681,2.0478222390491063,0.30042586086650797
tabun,CCO[P](=O)(C#N)N(C)C,-4.182021005961031,-4.182021005961031,0,0,0,0,0,0,0,0,0,162.055814222,1.25868,0.8,0,0,0,0,0,3,0,53.330000000000005,0.09914782044810061,0.8118528489004116,0.0018791278252309343,0.5838620999279586,0.7342886638732786,390.7603591485527,491.43608062458077,669.2682385048931,2.1873868476434746,0.3605544088155248
glufosinate-ammonium,[NH4+].C[P](O)(=O)CCC(N)C([O-])=O,-19.209138104316636,-19.209138104316636,0,0,0,0,0,0,0,0,0,198.07694359,-1.2699000000000005,0.8,0,0,0,0,0,5,3,139.95000000000002,0.5209960562933383,0.9798159415804427,0.00363111541393572,0.19990177744289925,0.9453594194090239,260.3495927947828,1231.2243694689282,1302.387583167689,2.655145428642155,0.3132861557350742
monocrotophos,CNC(=O)\C=C(/C)O[P](=O)(OC)OC,-16.523560759066484,-16.523560759066484,0,0,0,0,0,0,0,0,0,223.060959178,1.0536999999999999,0.5714285714285714,0,0,1,0,0,5,1,73.86,0.5498976017635875,0.9825405060427973,0.00261149567090615,0.18604879463507382,0.970359853172307,371.5724532813821,1937.9807964690972,1997.1774286966192,3.1063173155177726,0.2267219135202521
dicrotophos,CO[P](=O)(OC)OC(/C)=C/C(=O)N(C)C,-12.206072645530174,-12.206072645530174,0,0,0,0,0,0,0,0,0,237.07660924200002,1.3959,0.625,0,0,1,0,0,5,0,65.07000000000001,0.33166222054170563,0.9465418301905619,0.00165421078309746,0.32258109631455706,0.9534474958775289,576.3760613941997,1703.5849859105751,1786.7632913993223,2.927907492913461,0.5045247254395184
fyrol 6,CCO[P](=O)(CN(CCO)CCO)OCC,-4.127134385045092,-4.127134385045092,0,0,0,0,0,0,0,0,0,255.123559434,0.49660000000000004,1.0,0,0,0,0,0,6,2,79.23,0.23844746817588092,0.9188451746231544,0.0008756605440880063,0.39461822698875004,0.7779205101781552,888.3813658503404,1751.287796888219,2251.242606377801,3.0952532639089685,0.21852572633768322
diethyl 4-nitrophenyl phosphate,CCO[P](=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O,-7.3777589082278725,-7.3777589082278725,0,0,0,0,0,0,0,0,0,275.0558737980004,3.154700000000002,0.4,0,0,0,1,0,6,0,87.9,0.4941557314554172,0.9772787818700694,0.0012216943945605188,0.21195797344415515,0.8713985989754723,713.2705223624614,2932.3876039082384,3365.150698378364,3.5690054971696563,0.15740299477964756
dimethyl 4-nitrophenyl phosphate,CO[P](=O)(OC)Oc1ccc(cc1)[N+]([O-])=O,-9.305650551780507,-9.305650551780507,0,0,0,0,0,0,0,0,0,247.02457367000002,2.3745000000000003,0.25,0,0,0,1,0,6,0,87.9,0.6079210954003927,0.9880145798363866,0.002283982464615742,0.1543605844467056,0.9219717272315732,403.668478858784,2411.048947607932,2615.1007415896006,3.3143890711625454,0.1436445183982323
buminafos,CCCCNC1(CCCCC1)[P](=O)(OCCCC)OCCCC,-1.6094379124341003,-1.6094379124341003,0,0,0,0,0,0,0,0,0,347.258930706001,5.863000000000006,1.0,1,0,0,0,0,4,1,47.56,0.16526423989480396,0.8789015691989751,0.0003404070497760044,0.47700317782964413,0.7523153358731338,2210.0462853756244,3485.619783588382,4633.189857206602,3.85519371755521,0.28583785357896724
sarin,CC(C)O[P](C)(F)=O,-2.8617925509761903,-2.8617925509761903,0,0,0,0,0,0,0,0,0,140.04024440999999,2.2038,1.0,0,0,0,0,0,2,0,26.3,0.2527146555844261,0.9240865248229935,0.004822903322073548,0.3821833259583194,0.8930147429921436,185.16123657403165,432.6502567233911,484.482770434169,1.9834625644380623,0.2959094313930255
dimefox,CN(C)[P](F)(=O)N(C)C,-6.1092475827643655,-6.1092475827643655,0,0,0,0,0,0,0,0,0,154.06712785399998,1.1872,1.0,0,0,0,0,0,1,0,23.550000000000004,0.1406157816373388,0.8590694319554947,0.0038054832024046977,0.5118590734564189,0.9333385871102621,245.26151804335447,447.2169208163753,479.1582893845814,1.9495974407146812,0.5085631500196186
cyclohexyl methylphosphonofluoridate,C[P](F)(=O)OC1CCCCC1,-1.252762968495368,-1.252762968495368,0,0,0,0,0,0,0,0,0,180.071544538,3.1281000000000017,1.0,1,0,0,0,0,2,0,26.3,0.46530321018088944,0.9733718315533211,0.0037296842412929115,0.22923192957904717,0.9046698875015915,242.5593774093819,957.2670137025233,1058.139578787339,2.5033162413854195,0.2698155746837515
soman,CC(O[P](C)(F)=O)C(C)(C)C,-0.7651973525468238,-0.7651973525468238,0,0,0,0,0,0,0,0,0,182.087194602,3.230000000000002,1.0,0,0,0,0,0,2,0,26.3,0.28508902915052076,0.9351382563846898,0.002827847727473349,0.3542829962696516,0.8984712788769099,317.7226518061792,805.7532546077609,896.8046876411602,2.3547589658909165,0.4264786336699498
mipafox,CC(C)N[P](F)(=O)NC(C)C,-8.101677747454572,-8.101677747454572,0,0,0,0,0,0,0,0,0,182.098427982,2.0599999999999996,1.0,0,0,0,0,0,1,2,41.13,0.34673576807024675,0.9525141805838258,0.002754468803885025,0.3044942294801711,0.8636663908747769,313.55097928741236,889.3549250464412,1029.743584378275,2.4754041731639562,0.21362672256286513
chlorphonium chloride,[Cl-].CCCC[P+](CCCC)(CCCC)Cc1ccc(Cl)cc1Cl,-17.14771506813948,-17.14771506813948,0,0,0,0,0,0,0,0,0,396.1307206940009,4.915300000000004,0.6842105263157895,0,0,0,1,0,0,0,0.0,0.26095102436789036,0.9275743589325638,0.00048064427018773716,0.37363860701330537,0.8774419052185852,1825.5536571274654,4287.076466195149,4885.880695573991,3.718096417545074,0.47564641654736356
(2-chloroethyl)-phosphonic acid,O[P](O)(=O)CCCl,-18.049617062561534,-18.049617062561534,0,0,0,0,0,0,0,0,0,143.974308362,0.4029,1.0,0,0,0,0,0,3,2,57.53,0.39060068249867425,0.9601369612336668,0.00663439315773392,0.2795299906503419,0.9491661102469982,143.06751012193564,485.7970043544399,511.8145276257521,1.9867436171689845,0.4346457363913353
"1-hydroxy-2,2,2-trichloroethylphosphonic acid, dimethyl ester",CO[P](=O)(OC)C(O)C(Cl)(Cl)Cl,-11.640095095067316,-11.640095095067316,1,1,1,1,1,1,0,0,0,255.92257840599999,2.1609000000000003,1.0,0,0,0,0,0,4,1,55.760000000000005,0.14808468420406484,0.8631682325021496,0.0015173645660192065,0.5049164311043114,0.9512065187577724,626.8806719622133,1180.9736125036522,1241.553321192483,2.4336451771645726,0.47443262740381
"dimethyl-2,2-dichlorovinyl phosphate",CO[P](=O)(OC)OC=C(Cl)Cl,-1.4599668624043243,-1.4599668624043243,1,1,1,1,1,1,0,0,0,219.94590069400002,2.6804000000000006,0.5,0,0,0,0,0,4,0,44.760000000000005,0.4191633142562706,0.9666947609893519,0.0020637207556425054,0.25593209856471655,0.8640691150078277,418.69478350951306,1413.5828724663731,1635.9604201957472,2.8013469442529626,0.18280742362171346
tris(2-chloroethyl) phosphate,ClCCO[P](=O)(OCCCl)OCCCl,-1.0986122886681098,-1.0986122886681098,0,0,0,0,0,0,0,0,0,283.9538785340003,2.8607000000000014,1.0,0,0,0,0,0,4,0,44.760000000000005,0.32770459673755564,0.9457083259548517,0.0007407136008934252,0.32501655683929687,0.7313735785631312,987.3905078575197,2221.890897478452,3037.9698728570647,3.307754573142465,0.1774662602729292
"phosphoric acid, 7-chlorobicyclo[3.2.0]hepta-2,6-dien-6-yl dimethyl ester",CO[P](=O)(OC)OC1=C(Cl)C2C=CCC12,-6.213406656114037,-6.213406656114037,1,1,1,1,0,0,0,0,0,250.01617317400002,3.060200000000002,0.5555555555555556,2,0,0,0,0,4,0,44.760000000000005,0.2929080066070335,0.9379986046920488,0.0012445647644266397,0.3466390306872116,0.7838637690949984,629.8296332180975,1424.2499732453591,1816.9610963008429,2.7790268393484285,0.19373283520923995
tetrachlorvinphos,CO[P](=O)(OC)OC(=C/Cl)/c1cc(Cl)c(Cl)cc1Cl,-8.603328801886464,-8.603328801886464,0,0,0,0,0,0,0,0,0,363.89925611800027,5.6015000000000015,0.2,0,0,0,1,0,4,0,44.760000000000005,0.31945982185590355,0.943494234799802,0.0006903693413679692,0.3313889390120561,0.9478527855703165,1372.9647722944114,3927.0124337548536,4143.06155295202,3.591879060166319,0.3024128549523835
chlorfenvinphos,CCO[P](=O)(OCC)OC(=C\Cl)/c1ccc(Cl)cc1Cl,-7.3830551508862206,-7.3830551508862206,1,1,0,0,0,0,0,0,0,357.9695285980004,5.7283000000000035,0.3333333333333333,0,0,0,1,0,4,0,44.760000000000005,0.16003214792203418,0.8748363016308914,0.0005420524470630085,0.484418667423938,0.9219269671930703,1700.807684179507,3236.9117366858873,3511.0283697862715,3.4275803022844262,0.3802181751627813
phosdiphen,CCO[P](=O)(Oc1ccc(Cl)cc1Cl)Oc2ccc(Cl)cc2Cl,3.649658740960655,3.649658740960655,0,0,0,0,0,0,0,0,0,413.91490618200027,6.902600000000002,0.14285714285714285,0,0,0,2,0,4,0,44.760000000000005,0.27658763238276196,0.9332055468613173,0.0004277805997492692,0.3593430217873583,0.8640445683807643,2019.8311211102098,4856.707945964915,5620.899805048803,3.875576555685291,0.34035095515707237
phosphamidon,CCN(CC)C(=O)\C(Cl)=C(/C)O[P](=O)(OC)OC,-1.0296194171811581,-1.0296194171811581,0,0,0,0,0,0,0,0,0,299.0689370180005,2.7426000000000013,0.7,0,0,1,0,0,5,0,65.07000000000001,0.37014884111874385,0.9563571317056926,0.001071380011397136,0.2922003364742424,0.9339380772000136,871.715047196101,2786.1975960332666,2983.2787248448058,3.3286731210518186,0.3666507654494569
"tris(2,3-dibromo-1-propyl) phosphate",BrCC(Br)CO[P](=O)(OCC(Br)CBr)OCC(Br)CBr,0.9675840262617057,0.9675840262617057,0,0,0,0,0,0,0,0,0,691.5808181900004,5.619500000000003,1.0,0,0,0,0,0,4,0,44.760000000000005,0.1672763016824934,0.876099554689211,0.00012198657967222188,0.48213024202321747,0.7147652985428656,5859.376502427079,8686.613346338605,12153.098876018888,4.374475000279589,0.3535824961100543
naled,CO[P](=O)(OC)OC(Br)C(Cl)(Cl)Br,1.8971199848858813,1.8971199848858813,0,0,0,0,0,0,0,0,0,377.78257489400016,3.651200000000001,1.0,0,0,0,0,0,4,0,44.760000000000005,0.1645083745532679,0.8815729415565992,0.0007094057789552823,0.4720478246059875,0.8222601015018516,1159.0828914768158,2019.0064784014203,2455.435299260807,2.7197924041926584,0.24393077746941585
leptophos,CO[P](=S)(Oc1cc(Cl)c(Br)cc1Cl)c2ccccc2,-1.3473135903850348,-1.3473135903850348,0,0,0,0,0,0,0,0,0,409.86995465000024,5.416100000000004,0.07692307692307693,0,0,0,2,0,3,0,18.46,0.5157936554936331,0.979677968602633,0.000765093811716506,0.20057686266022376,0.8970982323294652,1172.5336404392087,5244.263182871311,5845.807063128089,3.8573566835866697,0.3590000331983887
thiometon,CCSCCS[P](=S)(OC)OC,1.0498221244986776,1.0498221244986776,0,0,0,0,0,0,0,0,0,245.99717935,2.990000000000001,1.0,0,0,0,0,0,5,0,18.46,0.5239159453827261,0.9798562180059136,0.0021706032457525864,0.1997042614346209,0.9654421722222488,444.7805807493451,2150.229178667282,2227.196242855124,3.128410000574978,0.2485081297759649
demeton-S-methyl sulfone,CC[S](=O)(=O)CCS[P](=O)(OC)OC,-23.85876005287556,-23.85876005287556,0,0,0,0,0,0,0,0,0,262.0098522100002,1.5552000000000001,1.0,0,0,0,0,0,6,0,69.67,0.5802113815785939,0.9852251525173916,0.0021215136717923303,0.17126412013928213,0.9839696014422676,463.8054491588428,2664.7172950436493,2708.1296933744716,3.335622386000978,0.19777976954513277
demeton-S-methyl,CCSCCS[P](=O)(OC)OC,-5.899803518544212,-5.899803518544212,0,0,0,0,0,0,0,0,0,230.02002297,2.8736000000000015,1.0,0,0,0,0,0,5,0,35.53,0.6118802989986951,0.9879656237605184,0.002708858663008889,0.15467361205936137,0.9730916523335078,359.22570107538854,2259.9816889642234,2322.4756717876558,3.275547965774842,0.1548474672053979
methacrifos,COC(=O)C(/C)=C/O[P](=S)(OC)OC,-2.3025850929940455,-2.3025850929940455,0,0,0,0,0,0,0,0,0,240.022131146,1.5970999999999997,0.5714285714285714,0,0,0,0,0,6,0,53.99000000000001,0.3804741889173955,0.9582974381105499,0.001650678056695651,0.28577267208527257,0.9420636635154852,570.7131440284126,1881.3839383473892,1997.0878945979682,3.043150028555928,0.31212451104201444
phorate,CCO[P](=S)(OCC)SCSCC,-0.3791173723280135,-0.3791173723280135,0,0,0,0,0,0,0,0,0,260.01282941400007,3.727700000000003,1.0,0,0,0,0,0,5,0,18.46,0.37107794238769903,0.9574207032501797,0.001234161157416078,0.2886963750862337,0.8958573592644218,725.8836124287435,2252.4985842634565,2514.3495903331723,3.247658707379089,0.12530650574542235
salithion,CO[P]1(=S)OCc2ccccc2O1,0.7550225842780328,0.7550225842780328,0,0,0,0,0,0,0,0,0,216.001001778,2.466500000000001,0.25,0,1,0,1,0,4,0,27.69,0.34360490873853144,0.9509361494776526,0.0023328517636078054,0.30938720014993437,0.9117645379281716,390.8368942045885,1151.7969071669233,1263.261356692139,2.5473867524142038,0.12577565859660272
demeton-O,CCO[P](=S)(OCC)OCCSCC,-1.8082887711792655,-1.8082887711792655,0,0,0,0,0,0,0,0,0,258.05132309800007,3.053600000000001,1.0,0,0,0,0,0,5,0,27.69,0.40432145777082895,0.9641768543962229,0.0011949512260702201,0.26526023721358033,0.8589167933664695,718.7881602424468,2327.4472954954404,2709.7471064375854,3.3376800788866254,0.1500964743045505
demeton-S,CCO[P](=O)(OCC)SCCSCC,-5.298317366548036,-5.298317366548036,0,0,0,0,0,0,0,0,0,258.05132309800007,3.653800000000002,1.0,0,0,0,0,0,5,0,35.53,0.43384382569070884,0.9689835997568093,0.0012775201014038257,0.24712503596830393,0.8774232914124659,686.8176011072495,2438.562154588132,2779.231162945952,3.3804974641083514,0.10315988492483937
sulfotep,CCO[P](=S)(OCC)O[P](=S)(OCC)OCC,-1.006116395993193,-1.006116395993193,0,0,0,0,0,0,0,0,0,322.0227390000005,3.5980000000000025,1.0,0,0,0,0,0,7,0,46.150000000000006,0.06882904304952583,0.77893225749566,0.0005803618139372116,0.627108075400656,0.8593295755465702,1480.6790435036091,2028.9824734942756,2361.1225904842813,3.0177694760685982,0.4039859160044763
ethoprophos,CCCS[P](=O)(OCC)SCCC,-4.110873864173311,-4.110873864173311,0,0,0,0,0,0,0,0,0,242.05640847799998,4.417400000000004,1.0,0,0,0,0,0,4,0,26.3,0.23147900269018976,0.913562862892609,0.0008428163086323761,0.40669754799292784,0.732680044326216,869.3235249744083,1566.117135338981,2137.51848090691,3.071607608704281,0.140769345292989
disulfoton,CCO[P](=S)(OCC)SCCSCC,-1.7275318657817982,-1.7275318657817982,0,0,0,0,0,0,0,0,0,274.02847947800046,3.7702000000000027,1.0,0,0,0,0,0,5,0,18.46,0.5377626330000104,0.9815959103222058,0.0014759247368534292,0.19096981132817845,0.9474400099712426,641.9297585533528,3184.743874514604,3361.420080424163,3.619007861859798,0.11303055856985822
terbufos,CCO[P](=S)(OCC)SCSC(C)(C)C,0.8915981192837835,0.8915981192837835,0,0,0,0,0,0,0,0,0,288.0441295420006,4.506300000000004,1.0,0,0,0,0,0,5,0,18.46,0.3685328087632928,0.9564951366128075,0.0010747732945016542,0.2917482710078102,0.9151550876829648,851.4866273331621,2670.940658555236,2918.566147424975,3.3414401517420607,0.1526493701115213
ethion,CCO[P](=S)(OCC)SCS[P](=S)(OCC)OCC,-3.3753569823305916,-3.3753569823305916,0,0,0,0,0,0,0,0,0,383.98761644400054,5.005300000000004,1.0,0,0,0,0,0,8,0,36.92,0.4224087223991885,0.9664850169779846,0.0006720759986522041,0.2567230257633013,0.9273592844179704,1379.8428842537407,4984.399455195648,5374.831027139561,3.907158959016793,0.2184593308976557
fonofos,CCO[P](=S)(CC)Sc1ccccc1,-0.3364722366212129,-0.3364722366212129,0,0,0,0,0,0,0,0,0,246.03019372999998,4.144600000000003,0.4,0,0,0,1,0,3,0,9.23,0.3031186882051741,0.9392261764711004,0.0015406147277372596,0.34329897965399975,0.9379854361763967,608.8384196833169,1663.5108301899973,1773.4932399069348,2.8656600130993413,0.3426801928483663
fenthion,CO[P](=S)(OC)Oc1ccc(SC)c(C)c1,-3.1767491972409,-3.1767491972409,1,0,0,0,0,0,0,0,0,278.0200229700004,3.6130200000000023,0.4,0,0,0,1,0,5,0,27.69,0.4720043151403944,0.9730923750926136,0.001521197857784823,0.23041534136557879,0.9764691905461047,641.9080762893294,2720.3199923426864,2785.8738592881846,3.3233158662685525,0.2449343527020184
malathion,CCOC(=O)CC(S[P](=S)(OC)OC)C(=O)OCC,-6.133715703449686,-6.133715703449686,1,1,1,1,1,0,0,0,0,330.0360669580005,2.1218000000000004,0.8,0,0,0,0,0,8,0,71.06,0.21971415208467235,0.9101455666177969,0.000508069128296605,0.4142886041951545,0.7631554859794932,1502.0701780053278,2766.9433459264988,3625.6613452436736,3.45665287355287,0.29506084121354964
cadusafos,CCO[P](=O)(SC(C)CC)SC(C)CC,-2.0281482472922856,-2.0281482472922856,0,0,0,0,0,0,0,0,0,270.0877086060004,5.194400000000004,1.0,0,0,0,0,0,4,0,26.3,0.2629893108430213,0.9287833080029847,0.0009544026251756151,0.370623214026095,0.809927177349579,848.622118155373,1854.5036867162046,2289.7165801806004,3.0384744355410858,0.2625735284563524
phenthoate,CCOC(=O)C(S[P](=S)(OC)OC)c1ccccc1,-6.040254711277415,-6.040254711277415,1,1,0,0,0,0,0,0,0,320.03058765400044,3.5413000000000023,0.4166666666666667,0,0,0,1,0,6,0,44.760000000000005,0.10405215752170693,0.8011678716714982,0.00043132105469483885,0.598439672315733,0.680309046860259,1577.2683467575678,1793.0461085129623,2635.6346674914475,3.061600713362493,0.4404979945697011
sulprofos,CCCS[P](=S)(OCC)Oc1ccc(SC)cc1,-2.3978952727983707,-2.3978952727983707,0,0,0,0,0,0,0,0,0,322.0284794780006,5.191500000000004,0.5,0,0,0,1,0,5,0,18.46,0.458139865045456,0.9717537911693616,0.000957682948302288,0.23599696893810504,0.9456997824700171,987.4873350794082,3957.112509446757,4184.322110248783,3.7623469721760996,0.14013355232371208
"S,S,S-tributyl phosphorotrithioate",CCCCS[P](=O)(SCCCC)SCCCC,-1.8943623945418264,-1.8943623945418264,1,1,1,0,0,0,0,0,0,314.09616511400077,6.694400000000005,1.0,0,0,0,0,0,4,0,17.07,0.12546204401915842,0.824963787870921,0.00032137618415709307,0.5651855878396601,0.6639954600848608,2066.1003920573366,2427.3111521640876,3655.6140788279927,3.599252620661191,0.2065094700417396
iprobenphos,CC(C)O[P](=O)(OC(C)C)SCc1ccccc1,-5.560681631015528,-5.560681631015528,0,0,0,0,0,0,0,0,0,288.0949021620006,4.877900000000004,0.5384615384615384,0,0,0,1,0,4,0,35.53,0.3164429247279221,0.9451116547440037,0.0008637914166874245,0.3267475479128359,0.8520755387749551,986.4366817195303,2572.3791116797206,3018.9566471748244,3.3772654708686582,0.26480802131073905
propaphos,CCCO[P](=O)(OCCC)Oc1ccc(SC)cc1,-8.131530710604252,-8.131530710604252,0,0,0,0,0,0,0,0,0,304.0898167820006,4.748600000000004,0.5384615384615384,0,0,0,1,0,5,0,44.760000000000005,0.39268128922701523,0.9618481851829048,0.00068676146070485,0.273583750724257,0.8037435924601591,1170.3388125991314,3438.2609315933355,4277.808201331032,3.820875609766481,0.13485481388848938
edifenphos,CCO[P](=O)(Sc1ccccc1)Sc2ccccc2,-6.876318385825058,-6.876318385825058,1,1,1,1,1,1,0,0,0,310.02510835000044,5.715600000000004,0.14285714285714285,0,0,0,2,0,4,0,26.3,0.330094023703658,0.9486016659476647,0.0008654559877987162,0.3164725570429691,0.8549780483168388,987.8931573302438,2668.8790064191635,3121.5760587927134,3.3044567784125256,0.25732549575981406
systox,CCO[P](=O)(OCC)SCCSCC.CCO[P](=S)(OCC)OCCSCC,-4.007333185232471,-4.007333185232471,0,0,0,0,0,0,0,0,0,516.102646196001,6.707400000000007,1.0,0,0,0,0,0,10,0,63.22000000000001,0.20911960262789403,0.906113783955622,0.0004907575477810271,0.4230340536240838,0.8713236822060698,1775.46669663214,3656.9306099372857,4196.9829176207495,3.0525946713690195,0.3016766498089498
acephate,CO[P](=O)(NC(C)=O)SC,-16.811242831518264,-16.811242831518264,0,0,0,0,0,0,0,0,0,183.01190081,1.24,0.75,0,0,1,0,0,4,1,55.4,0.13522137049952015,0.837332943400033,0.001454774672432037,0.5466932795425943,0.6663494647460483,458.04307524275947,558.2961588150755,837.8428862816708,2.249754915669819,0.15378909153374085
dimethoate,CNC(=O)CS[P](=S)(OC)OC,-9.602811780944688,-9.602811780944688,1,0,0,0,0,0,0,0,0,228.99962187399998,0.9828999999999999,0.8,0,0,1,0,0,5,1,47.56,0.11912391307796084,0.8435471200126364,0.0015020055648722397,0.5370551706467285,0.8893221066762886,592.0897548418432,980.4551504146342,1102.4747310948358,2.4153579645993046,0.27180299262580626
methidathion,COC1=NN(CS[P](=S)(OC)OC)C(=O)S1,-8.191817969557457,-8.191817969557457,1,0,0,0,0,0,0,0,0,301.96185646200036,1.5213999999999999,0.6666666666666666,0,0,0,0,1,9,0,62.580000000000005,0.2302642292531911,0.9161148156496839,0.0008709545896281887,0.40091600684824974,0.8046692615635571,923.893474063982,1854.3252622483794,2304.456440457574,2.899239506057368,0.29667784632139316
fosthietan,CCO[P](=O)(OCC)N=C1SCS1,-12.388394202324129,-12.388394202324129,0,0,0,0,0,0,0,0,0,240.999621874,2.961000000000001,0.8333333333333334,0,1,0,0,0,5,0,47.89,0.3432072066334119,0.9512077430719527,0.0016914452610687905,0.3085511781211701,0.8959419365675192,529.6901751354291,1538.0645900669913,1716.701191552139,2.8004735015870685,0.16799534906592903
formothion,CO[P](=S)(OC)SCC(=O)N(C)C=O,-11.407564949312402,-11.407564949312402,0,0,0,0,0,0,0,0,0,256.99453649400004,0.8516999999999999,0.6666666666666666,0,0,2,0,0,6,0,55.84,0.3180609283167176,0.9445946685394774,0.0015593312171434599,0.32823910822264163,0.9057887259755305,580.8828272128392,1602.9690028443965,1769.6941426578321,2.7719238385133496,0.1468621687867934
menazon,CO[P](=S)(OC)SCc1nc(N)nc(N)n1,-8.794824928014517,-8.794824928014517,0,0,0,0,0,0,0,0,0,281.0170032540004,0.7865,0.5,0,0,0,0,1,9,2,109.17,0.2784103735043729,0.9320275836990283,0.0012599268480586417,0.36238733866424044,0.9239096029860927,733.3041631819331,1869.5652027213707,2023.5369311877503,2.8676074861685006,0.471603914935133
glyphosate-trimesium,C[S+](C)C.O[P](O)(=O)CNCC([O-])=O,-23.85876005287556,-23.85876005287556,0,0,0,0,0,0,0,0,0,245.048680242,-2.0447999999999977,0.8333333333333334,0,0,0,0,0,6,3,109.69,0.3298266789618954,0.9472467326990117,0.003153344709531674,0.32050526889748154,0.9211107149075689,292.1059382196023,839.4929372230307,911.392000588411,2.040916413292541,0.5075162025088382
methylparathion,CO[P](=S)(OC)Oc1ccc(cc1)[N+]([O-])=O,-4.868506837136119,-4.868506837136119,1,1,1,0,0,0,0,0,0,263.00173005000016,2.490900000000001,0.25,0,0,0,1,0,6,0,70.83000000000001,0.5536423626240332,0.9832601038582593,0.001869093029368225,0.18220748656585192,0.9404667198435626,503.16742134630465,2597.1063165655296,2761.507942564446,3.336935438696997,0.11591188353434263
zinophos,CCO[P](=S)(OCC)Oc1cnccn1,-2.395129005193472,-2.395129005193472,0,0,0,0,0,0,0,0,0,248.03844990599998,2.1529,0.5,0,0,0,0,1,6,0,53.47,0.17822169143310476,0.8900433267587088,0.001004102160971982,0.45587594419127925,0.8108447667769304,807.5321399488114,1436.3188451262774,1771.3857250822211,2.843814069915172,0.20742840368412963
cyanophos,CO[P](=S)(OC)Oc1ccc(cc1)C#N,-0.587786664902119,-0.587786664902119,0,0,0,0,0,0,0,0,0,243.01190081,2.4543800000000005,0.2222222222222222,0,0,0,1,0,5,0,51.480000000000004,0.49066597109781546,0.9753433177649434,0.0020958713599172137,0.22069302773597677,0.9893758827330944,472.0594506201824,2116.261852271042,2138.986697780614,3.117372776299224,0.2702825126639907
fenitrothion,CO[P](=S)(OC)Oc1ccc(c(C)c1)[N+]([O-])=O,-4.196139708610233,-4.196139708610233,1,1,1,1,0,0,0,0,0,277.01738011400033,2.7993200000000007,0.3333333333333333,0,0,0,1,0,6,0,70.83000000000001,0.5347988784032796,0.9812460124608704,0.001667566558792145,0.19275959905966156,0.9507142881614269,570.120744595676,2811.9063357077125,2957.677580659505,3.3813734382655443,0.33832518727800637
fosthiazate-1,CCO[P](=O)(SC(C)CC)N1CCSC1=O,-4.31748811353631,-4.31748811353631,0,0,0,0,0,0,0,0,0,283.04657206600046,3.831500000000003,0.8888888888888888,0,1,1,0,0,5,0,46.61,0.2803673254866959,0.9338966441874128,0.0010856633345292471,0.35754308548130115,0.8889166228774232,818.7774189342639,2035.6283974771563,2290.0104971463206,3.01292010410179,0.29028511424477627
azinphos-methyl,CO[P](=S)(OC)SCN1N=Nc2ccccc2C1=O,-7.31300303229042,-7.31300303229042,1,1,0,0,0,0,0,0,0,317.00576987400035,1.9994999999999998,0.3,0,0,0,1,1,8,0,66.24000000000001,0.6085570050702459,0.9880065121759184,0.0014794355560155733,0.15441221421240237,0.933797293609679,631.184839253552,3817.047101284859,4087.661345140243,3.6673516602570753,0.1241017724023399
parathion,CCO[P](=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O,-3.8967629853261765,-3.8967629853261765,1,1,1,1,1,0,0,0,0,291.03303017800033,3.2711000000000023,0.4,0,0,0,1,0,6,0,70.83000000000001,0.4055967388999979,0.9623983488359807,0.0011310007682849245,0.271642077296169,0.9698700642242318,857.5326307646679,3061.7319524004115,3156.8475668432898,3.485284265305296,0.4111827475494557
etrimfos,CCOc1cc(O[P](=S)(OC)OC)nc(CC)n1,-2.772588722239781,-2.772588722239781,0,0,0,0,0,0,0,0,0,292.0646646540005,2.3338,0.6,0,0,0,0,1,7,0,62.7,0.3874862742796927,0.961120726531579,0.0009715279253743747,0.27612850094006897,0.8492159145225092,874.1034532746621,2688.2504375056715,3165.567662515134,3.392448650148975,0.13050582867192378
propetamphos,CCN[P](=S)(OC)OC(/C)=C\C(=O)OC(C)C,-5.3471075307174685,-5.3471075307174685,0,0,0,0,0,0,0,0,0,281.0850657500006,2.3388,0.7,0,0,0,0,0,5,1,56.790000000000006,0.349683911595533,0.9529818939403764,0.000987391812799053,0.30302724270569004,0.8810468206394513,892.2970691258465,2594.3393366211885,2944.610065942073,3.3809356597826548,0.2467109949581871
phosmet,CO[P](=S)(OC)SCN1C(=O)c2ccccc2C1=O,-7.08775394600406,-7.08775394600406,0,0,0,0,0,0,0,0,0,316.99453649400033,2.4906000000000006,0.2727272727272727,0,1,2,1,0,6,0,55.84,0.5515552275240186,0.9832314362110137,0.0012879742467200865,0.1823621200974238,0.9191927832401605,713.6732629405806,3597.2564507145494,3913.495097333333,3.5998430985894707,0.11918717663100714
pirimiphos methyl,CCN(CC)c1nc(C)cc(O[P](=S)(OC)OC)n1,-2.772588722239781,-2.772588722239781,0,0,0,0,0,0,0,0,0,305.09629913000055,2.5273200000000005,0.6363636363636364,0,0,0,0,1,7,0,56.71000000000001,0.27978778922244363,0.9343929696295435,0.0008318985043940471,0.3562439870466346,0.8528896841824749,1025.2328615540878,2454.5271311200963,2877.8952033789083,3.226574051142819,0.30425459639224367
Agent VX,CCO[P](C)(=O)SCCN(C(C)C)C(C)C,-6.951760717643493,-6.951760717643493,0,0,0,0,0,0,0,0,0,267.1421867020003,3.6978000000000026,1.0,0,0,0,0,0,4,0,29.54,0.3587149777894342,0.9549655121637641,0.0011647445217504123,0.29671681883203,0.8838400565325074,758.8273995092475,2260.3439006952244,2557.4128305103463,3.229302528619158,0.26519396538436024
triazophos,CCO[P](=S)(OCC)Oc1ncn(n1)c2ccccc2,-5.768320995793772,-5.768320995793772,0,0,0,0,0,0,0,0,0,313.06499900200043,2.9436000000000018,0.3333333333333333,0,0,0,1,1,7,0,58.4,0.48467149502599793,0.9749347803052375,0.0010909861473547631,0.2224908406006379,0.9719198685856343,890.8636199847078,3891.61212266451,4004.04626806086,3.744554336550135,0.2541314738941245
azinphos-ethyl,CCO[P](=S)(OCC)SCN1N=Nc2ccccc2C1=O,-4.605170185988091,-4.605170185988091,0,0,0,0,0,0,0,0,0,345.0370700020004,2.779700000000001,0.4166666666666667,0,0,0,1,1,8,0,66.24000000000001,0.5298708107030599,0.980840886783114,0.0009412308774654157,0.1948105613525986,0.9407631462126762,999.5030642704806,4826.718022183684,5130.64105626914,3.9826829608981367,0.16389712328186423
diazinon,CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C,-3.3966983778706545,-3.3966983778706545,1,1,0,0,0,0,0,0,0,304.10105016200055,3.5847200000000026,0.6666666666666666,0,0,0,0,1,6,0,53.47,0.25000354803141217,0.9240800676891132,0.0007261295411826913,0.382198938381158,0.8477043599577716,1167.4285535567992,2589.3171733573854,3054.504961477811,3.345109622369925,0.2588532288887234
fenamiphos,CCO[P](=O)(NC(C)C)Oc1ccc(SC)c(C)c1,-7.003065458786462,-7.003065458786462,0,0,0,0,0,0,0,0,0,303.1058011940006,4.238320000000003,0.5384615384615384,0,0,0,1,0,4,1,47.56,0.4401664844282992,0.9699584932431213,0.0009383801134398033,0.243270469612598,0.8771450567186682,934.7438678163512,3370.3472692714404,3842.405818120493,3.6645030251224426,0.24743505804108248
tebupirimfos,CCO[P](=S)(OC(C)C)Oc1cnc(nc1)C(C)(C)C,-1.252762968495368,-1.252762968495368,0,0,0,0,0,0,0,0,0,318.1167002260006,3.8389000000000033,0.6923076923076923,0,0,0,0,1,6,0,53.47,0.41732175423672735,0.9659500789859219,0.0008802963513344857,0.25872851583675716,0.9084827366174877,1032.0192003979942,3623.766110152756,3988.8111948554565,3.6845559739568223,0.17559420691808517
pirimiphos ethyl,CCO[P](=S)(OCC)Oc1cc(C)nc(n1)N(CC)CC,1.7147984280919264,1.7147984280919264,0,0,0,0,0,0,0,0,0,333.12759925800066,3.307520000000002,0.6923076923076923,0,0,0,0,1,7,0,56.71,0.3062322213455422,0.9417912252235767,0.0006744907392675196,0.33619828686635816,0.8870465611096743,1315.1352709052537,3469.9350503064093,3911.7845696460427,3.6114967156200874,0.2931016928300611
bensulide,CC(C)O[P](=S)(OC(C)C)SCCN[S](=O)(=O)c1ccccc1,-7.003065458786462,-7.003065458786462,0,0,0,0,0,0,0,0,0,397.06050787800064,3.7726000000000024,0.5714285714285714,0,0,0,1,0,6,1,64.63,0.3696933831863093,0.9571162567468101,0.0005678174510096373,0.28970410951688996,0.8966955754755783,1579.1969300717374,4887.948957166539,5451.068446026545,3.871764388461772,0.3023042238360067
ethyl $p$-nitrophenyl benzenethiophosphonate,CCO[P](=S)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2,-3.0910424533583156,-3.0910424533583156,0,0,0,0,0,0,0,0,0,323.0381155580004,3.645100000000002,0.14285714285714285,0,0,0,2,0,5,0,61.6,0.5081933370014985,0.9779775063678929,0.0010981620528446462,0.20871031847620233,0.968695259665945,882.1059306836052,4094.152315108734,4226.460565648483,3.772537014451989,0.1830295066070761
isofenphos,CCO[P](=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,-5.249589863155343,-5.249589863155343,0,0,0,0,0,0,0,0,0,345.11636587800064,3.8896000000000033,0.5333333333333333,0,0,0,1,0,5,1,56.790000000000006,0.21890292729931068,0.9086213139949633,0.0005997120463139608,0.41762100971343175,0.9204328664315917,1534.79135876775,3382.6660461704314,3675.0817680866,3.526825459652961,0.39402838418941144
chlormephos,CCO[P](=S)(OCC)SCCl,3.3813947543659757,3.3813947543659757,0,0,0,0,0,0,0,0,0,233.97048593399998,3.213400000000002,1.0,0,0,0,0,0,4,0,18.46,0.11300197003511334,0.8389830508158317,0.0011638392313684626,0.5441575511226132,0.8507321067279637,730.9704672248056,1142.7941122110078,1343.306668660192,2.6178788539329005,0.2674150999614492
ronnel,CO[P](=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,1.9932313638363552,1.9932313638363552,1,1,1,0,0,0,0,0,0,319.89973478600024,4.542900000000002,0.25,0,0,0,1,0,4,0,27.69,0.306072649961664,0.9418104712096592,0.0007209056188755002,0.33614436827030103,0.7841884011789471,1087.7823402211209,2537.67837491407,3236.0570127011956,3.266416159129696,0.15292955747967624
tolclofos-methyl,CO[P](=S)(OC)Oc1c(Cl)cc(C)cc1Cl,4.074541934925921,4.074541934925921,0,0,0,0,0,0,0,0,0,299.9543572020003,4.197920000000002,0.3333333333333333,0,0,0,1,0,4,0,27.69,0.1944651749140951,0.8965845289877867,0.000734540992047327,0.4428726480375014,0.7489075393883348,1019.5585372314827,1724.096258289908,2302.1483529169063,2.8944924473651388,0.13345720046483817
trichloronate,CCO[P](=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,-2.1060637989392417,-2.1060637989392417,1,1,1,1,0,0,0,0,0,331.9361202940003,5.391500000000002,0.4,0,0,0,1,0,3,0,18.46,0.3263787257580956,0.9476462104916946,0.00073557178216637,0.3193221879868841,0.8132436188564309,1105.5938231633975,2815.705126546511,3462.3144421420816,3.3266250379707167,0.137502553609474
dichlofenthion,CCO[P](=S)(OCC)Oc1ccc(Cl)cc1Cl,8.434906498772394,8.434906498772394,1,1,1,1,1,0,0,0,0,313.9700072660003,4.669700000000003,0.4,0,0,0,1,0,4,0,27.69,0.3573112186973008,0.9535802816269305,0.0010027312444242378,0.3011389156059111,0.9317642325232838,929.2262884042245,2875.1508841470586,3085.706430650322,3.3062301356837693,0.29673828338896185
carbophenothion,CCO[P](=S)(OCC)SCSc1ccc(Cl)cc1,-3.4914313757344715,-3.4914313757344715,0,0,0,0,0,0,0,0,0,341.97385706200043,5.420300000000004,0.45454545454545453,0,0,0,1,0,5,0,18.46,0.6060505594844632,0.9874420232665094,0.0011815414313819147,0.15798180492494118,0.9800316411604414,829.4517781016023,5145.459553032525,5250.299415781985,4.045892539477604,0.20116776043365012
coumaphos,CCO[P](=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C,-4.499809670330265,-4.499809670330265,0,0,0,0,0,0,0,0,0,362.01445892200036,4.4311200000000035,0.35714285714285715,0,0,0,1,1,6,0,57.900000000000006,0.5399584195482827,0.9818289849997565,0.0008683984572152783,0.18976786928863362,0.9469184521709451,1090.419316505305,5441.058991035151,5746.069240240013,4.113623434929719,0.20722337535356422
methylchlorpyrifos,CO[P](=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,-1.14647772776232,-1.14647772776232,0,0,0,0,0,0,0,0,0,320.8949837540002,3.9379000000000017,0.2857142857142857,0,0,0,0,1,5,0,40.58,0.2922986950557804,0.9371045286945986,0.00069610316249202,0.349048853744106,0.7604867832526833,1092.4914929709164,2380.255177200687,3129.909986101377,3.1992972166924147,0.1477513463313804
dicapthon,CO[P](=S)(OC)Oc1ccc(cc1Cl)[N+]([O-])=O,-3.9661747641182723,-3.9661747641182723,0,0,0,0,0,0,0,0,0,296.9627576980002,3.144300000000002,0.25,0,0,0,1,0,6,0,70.83000000000001,0.4219297119245798,0.9671627014624734,0.0010287699484976167,0.25415803921932245,0.8374035262367368,813.98521356466,2681.930070901287,3202.6734864059986,3.354434685298338,0.3001632309269471
chlorthion,CO[P](=S)(OC)Oc1ccc(c(Cl)c1)[N+]([O-])=O,-5.501049920602119,-5.501049920602119,0,0,0,0,0,0,0,0,0,296.9627576980002,3.144300000000002,0.25,0,0,0,1,0,6,0,70.83000000000001,0.488723131760697,0.9761999126518631,0.0013851930008048376,0.21687261362028828,0.9280237955215153,669.9599225395352,2866.8384623750235,3089.186372386029,3.336206297223937,0.3591976378123284
isazophos,CCO[P](=S)(OCC)Oc1nn(C(C)C)c(Cl)n1,-3.9738618213249715,-3.9738618213249715,1,0,0,0,0,0,0,0,0,313.0416767140005,3.1887000000000016,0.7777777777777778,0,0,0,0,1,7,0,58.4,0.3605434605302936,0.9543680237319957,0.0009533720509907274,0.2986330110317421,0.9297949481653978,975.269777626868,3036.5059415332603,3265.7802104912143,3.4055556944589758,0.2154643923724596
chlorpyrifos,CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,-0.2779201351585432,-0.2779201351585432,1,1,0,0,0,0,0,0,0,348.9262838820003,4.718100000000002,0.4444444444444444,0,0,0,0,1,5,0,40.58,0.261683007546258,0.9276910671485182,0.0005513497599418663,0.3733487430444134,0.7787362506672496,1412.417864749517,2946.0417715659423,3783.1059861945123,3.407521340906631,0.19203827556203315
chlorphoxim,CCO[P](=S)(OCC)O/N=C(C#N)/c1ccccc1Cl,-23.85876005287556,-23.85876005287556,0,0,0,0,0,0,0,0,0,332.01512761800035,3.8817800000000027,0.3333333333333333,0,0,0,1,0,6,0,63.839999999999996,0.33805760644181404,0.9503066307301156,0.0007063283416424123,0.31131544707960734,0.8771230553839815,1241.8064003271106,3498.7567570708184,3988.9006857072686,3.621766171231487,0.12493291627860033
dialifor,CCO[P](=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,-2.642507584442337,-2.642507584442337,1,1,0,0,0,0,0,0,0,393.0025143340004,3.878200000000003,0.42857142857142855,0,1,2,1,0,6,0,55.84,0.36503534174647495,0.9557594681092627,0.0006407214244272646,0.294149348324111,0.9144048859373103,1427.148915388133,4436.494415595731,4851.783366236177,3.688264909954527,0.240229886560175
bromophos,CO[P](=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,2.254930003091883,2.254930003091883,0,0,0,0,0,0,0,0,0,363.8492192060002,4.652000000000002,0.25,0,0,0,1,0,4,0,27.69,0.42444899891073085,0.967555038083306,0.0008489382311959243,0.2526603417230575,0.8652880120630702,1019.2590936140471,3490.6652499394586,4034.1079516597147,3.416456536630421,0.3865014027873218
profenofos,CCCS[P](=O)(OCC)Oc1ccc(Br)cc1Cl,-6.269483530401752,-6.269483530401752,0,0,0,0,0,0,0,0,0,371.9351417500004,5.7691000000000034,0.45454545454545453,0,0,0,1,0,4,0,35.53,0.4040003799150081,0.9641053965909709,0.0006440228689128933,0.2655198377977933,0.8624799058290452,1339.206955934509,4350.104680764448,5043.717136323285,3.789847999552407,0.22246083358512456
iodofenphos,CO[P](=S)(OC)Oc1cc(Cl)c(I)cc1Cl,-12.323608706619915,-12.323608706619915,1,1,1,1,1,1,1,1,1,411.83535510600024,4.494100000000002,0.25,0,0,0,1,0,4,0,27.69,0.5001123731867843,0.9779869966816628,0.0007988354505012487,0.20866584368693772,0.8575766872452598,1073.5335878085436,4412.017614442953,5144.74994488878,3.5874244214462148,0.11511708730825063