{"text_format":"3","workbook":"xls","n_sheets":1,"sheets":["finallaplacian"],"read":"whole","date_system":"1900","formulas":"cached_only"}

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["mol16","2-ethylbutyraldehyde",{"v":1.03590023,"d":"1.035900230"},{"v":-1.10669281,"d":"-1.106692810"},-0.665685372,{"v":9.75776919,"d":"9.757769190"},{"v":0.050573033787,"d":"0.050573034"},{"v":0.13486578873,"d":"0.134865789"},{"v":1.03527869,"d":"1.035278690"},{"v":-1.09456026,"d":"-1.094560260"},-0.660887423,{"v":9.86435709,"d":"9.864357090"},{"v":0.046644045629,"d":"0.046644046"},{"v":0.13535948957,"d":"0.135359490"},{"v":0.95340668,"d":"0.953406680"},{"v":4.7540364,"d":"4.754036400"},{"v":5.12652201,"d":"5.126522010"},{"v":25.931723,"d":"25.931723000"},{"v":-1.0833787449,"d":"-1.083378745"},{"v":0.29754077047,"d":"0.297540770"},{"v":0.98010592,"d":"0.980105920"},{"v":6.47238228,"d":"6.472382280"},{"v":6.72074382,"d":"6.720743820"},{"v":18.6044376,"d":"18.604437600"},{"v":-1.2115844518,"d":"-1.211584452"},{"v":0.29936871592,"d":"0.299368716"},{"v":0.98412638,"d":"0.984126380"},{"v":5.23802726,"d":"5.238027260"},{"v":9.10676817,"d":"9.106768170"},{"v":17.1949038,"d":"17.194903800"},{"v":-1.0692117474,"d":"-1.069211747"},{"v":0.43222854242,"d":"0.432228542"}]
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["mol19","2-pyridinecarbaldehyde, Picolinaldehyde, Pyridine-2-aldehyde",{"v":1.03276184,"d":"1.032761840"},{"v":-1.1571219,"d":"-1.157121900"},-0.638212493,{"v":10.202705,"d":"10.202705000"},{"v":0.042729654486,"d":"0.042729654"},{"v":0.13753764657,"d":"0.137537647"},{"v":1.03276184,"d":"1.032761840"},{"v":-1.1571219,"d":"-1.157121900"},-0.638212493,{"v":10.202705,"d":"10.202705000"},{"v":0.042729654486,"d":"0.042729654"},{"v":0.13753764657,"d":"0.137537647"},{"v":0.9642988,"d":"0.964298800"},{"v":4.64103284,"d":"4.641032840"},{"v":5.35590396,"d":"5.355903960"},{"v":23.2547862,"d":"23.254786200"},{"v":-1.0705092529,"d":"-1.070509253"},{"v":0.29852145513,"d":"0.298521455"},{"v":0.98305335,"d":"0.983053350"},{"v":5.205485,"d":"5.205485000"},{"v":8.99709308,"d":"8.997093080"},{"v":17.8114101,"d":"17.811410100"},{"v":-1.0662902907,"d":"-1.066290291"},{"v":0.42870848513,"d":"0.428708485"},{"v":0.97245707,"d":"0.972457070"},{"v":6.7809692,"d":"6.780969200"},{"v":7.11580073,"d":"7.115800730"},{"v":20.1075884,"d":"20.107588400"},-1.280368991,{"v":0.30830218162,"d":"0.308302182"}]
["mol20","2-methylpentanal",{"v":1.03528269,"d":"1.035282690"},{"v":-1.08483586,"d":"-1.084835860"},-0.663294793,{"v":9.86253977,"d":"9.862539770"},{"v":0.046451745108,"d":"0.046451745"},{"v":0.1351873925,"d":"0.135187393"},{"v":1.03516295,"d":"1.035162950"},{"v":-1.11532574,"d":"-1.115325740"},-0.667347389,{"v":9.86032961,"d":"9.860329610"},{"v":0.049342404283,"d":"0.049342404"},{"v":0.1352558579,"d":"0.135255858"},{"v":0.98005406,"d":"0.980054060"},{"v":6.4744837,"d":"6.474483700"},{"v":6.72690994,"d":"6.726909940"},{"v":18.6141072,"d":"18.614107200"},{"v":-1.2129631091,"d":"-1.212963109"},{"v":0.29958745407,"d":"0.299587454"},{"v":0.95359886,"d":"0.953598860"},{"v":4.75695356,"d":"4.756953560"},{"v":5.12538655,"d":"5.125386550"},{"v":25.8952669,"d":"25.895266900"},-1.083087233,{"v":0.29738823233,"d":"0.297388232"},{"v":0.98406542,"d":"0.984065420"},{"v":5.23308017,"d":"5.233080170"},{"v":9.11073812,"d":"9.110738120"},{"v":17.1772067,"d":"17.177206700"},{"v":-1.0698141181,"d":"-1.069814118"},{"v":0.43259814928,"d":"0.432598149"}]
["mol21","2-thiophenecarbaldehyde",{"v":1.03027762,"d":"1.030277620"},{"v":-1.1917988,"d":"-1.191798800"},-0.590706817,{"v":10.5526266,"d":"10.552626600"},{"v":0.036863431555,"d":"0.036863432"},{"v":0.13986974625,"d":"0.139869746"},{"v":1.03027762,"d":"1.030277620"},{"v":-1.1917988,"d":"-1.191798800"},-0.590706817,{"v":10.5526266,"d":"10.552626600"},{"v":0.036863431555,"d":"0.036863432"},{"v":0.13986974625,"d":"0.139869746"},{"v":0.9784856,"d":"0.978485600"},{"v":6.57786576,"d":"6.577865760"},{"v":6.99597182,"d":"6.995971820"},{"v":18.9015546,"d":"18.901554600"},-1.241039413,{"v":0.30338911705,"d":"0.303389117"},{"v":0.97159688,"d":"0.971596880"},{"v":4.39524257,"d":"4.395242570"},{"v":5.25790595,"d":"5.257905950"},{"v":21.4690894,"d":"21.469089400"},{"v":-1.0296574778,"d":"-1.029657478"},{"v":0.29797119298,"d":"0.297971193"},{"v":0.97954815,"d":"0.979548150"},{"v":5.10878697,"d":"5.108786970"},{"v":8.76834523,"d":"8.768345230"},{"v":19.0317306,"d":"19.031730600"},{"v":-1.0583654647,"d":"-1.058365465"},{"v":0.42335629141,"d":"0.423356291"}]
["mol22","3-3-dimethyl-2-butanone, Pinacolone; 3,3-dimethylbutan-2-one",{"v":1.03627725,"d":"1.036277250"},{"v":-1.032978,"d":"-1.032978000"},-0.644394678,{"v":9.75997289,"d":"9.759972890"},{"v":0.044312537263,"d":"0.044312537"},{"v":0.13455692843,"d":"0.134556928"},{"v":1.03600557,"d":"1.036005570"},{"v":-1.02530905,"d":"-1.025309050"},-0.640117065,{"v":9.80163987,"d":"9.801639870"},{"v":0.042532682188,"d":"0.042532682"},{"v":0.13473111962,"d":"0.134731120"},{"v":0.95297443,"d":"0.952974430"},{"v":4.6098143,"d":"4.609814300"},{"v":4.87478544,"d":"4.874785440"},{"v":26.0951743,"d":"26.095174300"},{"v":-1.0545322794,"d":"-1.054532279"},{"v":0.29137278364,"d":"0.291372784"},{"v":0.98083527,"d":"0.980835270"},{"v":5.14854339,"d":"5.148543390"},{"v":8.90332772,"d":"8.903327720"},{"v":18.4739778,"d":"18.473977800"},-1.058745155,{"v":0.42538978101,"d":"0.425389781"},{"v":0.96113487,"d":"0.961134870"},{"v":4.53204284,"d":"4.532042840"},{"v":4.78342076,"d":"4.783420760"},{"v":24.2093621,"d":"24.209362100"},{"v":-1.0229048178,"d":"-1.022904818"},{"v":0.28797263318,"d":"0.287972633"}]
["mol23","3-4-dihydro-2H-pyran-2-carbaldehyde",{"v":1.03427019,"d":"1.034270190"},{"v":-1.13372312,"d":"-1.133723120"},-0.705257623,{"v":9.95535327,"d":"9.955353270"},{"v":0.050784399857,"d":"0.050784400"},{"v":0.13583712066,"d":"0.135837121"},{"v":1.03424542,"d":"1.034245420"},{"v":-1.1165432,"d":"-1.116543200"},-0.692408908,{"v":9.97549973,"d":"9.975499730"},{"v":0.048493642666,"d":"0.048493643"},{"v":0.1354564949,"d":"0.135456495"},{"v":0.96029528,"d":"0.960295280"},{"v":4.83023645,"d":"4.830236450"},{"v":5.17411022,"d":"5.174110220"},{"v":24.2483821,"d":"24.248382100"},{"v":-1.0734507559,"d":"-1.073450756"},{"v":0.29563725568,"d":"0.295637256"},{"v":0.98406944,"d":"0.984069440"},{"v":5.22897625,"d":"5.228976250"},{"v":9.16417915,"d":"9.164179150"},{"v":17.0625228,"d":"17.062522800"},-1.076692702,{"v":0.43457734349,"d":"0.434577343"},{"v":0.97360022,"d":"0.973600220"},{"v":6.68751331,"d":"6.687513310"},{"v":6.9389098,"d":"6.938909800"},{"v":19.8824497,"d":"19.882449700"},{"v":-1.2620230108,"d":"-1.262023011"},{"v":0.30603210589,"d":"0.306032106"}]
["mol24","3-5-dimethylbenzaldehyde",{"v":1.03288848,"d":"1.032888480"},{"v":-1.13594433,"d":"-1.135944330"},-0.607715105,{"v":10.2066222,"d":"10.206622200"},{"v":0.039936831627,"d":"0.039936832"},{"v":0.13784924919,"d":"0.137849249"},{"v":1.03286474,"d":"1.032864740"},{"v":-1.1344081,"d":"-1.134408100"},-0.607866998,{"v":10.2094481,"d":"10.209448100"},{"v":0.039808289188,"d":"0.039808289"},{"v":0.13785891594,"d":"0.137858916"},{"v":0.97940879,"d":"0.979408790"},{"v":6.52637091,"d":"6.526370910"},{"v":6.87509839,"d":"6.875098390"},{"v":18.7160094,"d":"18.716009400"},{"v":-1.2258964162,"d":"-1.225896416"},{"v":0.30142724571,"d":"0.301427246"},{"v":0.96242196,"d":"0.962421960"},{"v":4.58296067,"d":"4.582960670"},{"v":5.36127257,"d":"5.361272570"},{"v":23.6144467,"d":"23.614446700"},-1.074991927,{"v":0.30109105336,"d":"0.301091053"},{"v":0.98180088,"d":"0.981800880"},{"v":5.19245833,"d":"5.192458330"},{"v":8.88246571,"d":"8.882465710"},{"v":18.310207,"d":"18.310207000"},-1.061559436,{"v":0.42593698311,"d":"0.425936983"}]
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["mol28","3-methylbenzaldehyde, m-tolualdehyde",{"v":1.03269971,"d":"1.032699710"},{"v":-1.13945971,"d":"-1.139459710"},-0.611115029,{"v":10.2296492,"d":"10.229649200"},{"v":0.039899851981,"d":"0.039899852"},{"v":0.13795038707,"d":"0.137950387"},{"v":1.03269961,"d":"1.032699610"},{"v":-1.13934695,"d":"-1.139346950"},-0.611148698,{"v":10.2296623,"d":"10.229662300"},{"v":0.039894050772,"d":"0.039894051"},{"v":0.13794895676,"d":"0.137948957"},{"v":0.97934148,"d":"0.979341480"},{"v":6.52939465,"d":"6.529394650"},{"v":6.8777269,"d":"6.877726900"},{"v":18.7287685,"d":"18.728768500"},-1.226594107,{"v":0.30152890067,"d":"0.301528901"},{"v":0.98179483,"d":"0.981794830"},{"v":5.18826921,"d":"5.188269210"},{"v":8.88892297,"d":"8.888922970"},{"v":18.2870989,"d":"18.287098900"},{"v":-1.0623286877,"d":"-1.062328688"},{"v":0.42630229372,"d":"0.426302294"},{"v":0.96273146,"d":"0.962731460"},{"v":4.57672205,"d":"4.576722050"},{"v":5.35067201,"d":"5.350672010"},{"v":23.5483526,"d":"23.548352600"},{"v":-1.0728038883,"d":"-1.072803888"},{"v":0.30076111437,"d":"0.300761114"}]
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["mol32","5-fluoro-2-methylbenzaldehyde",{"v":1.03140513,"d":"1.031405130"},{"v":-1.12398815,"d":"-1.123988150"},-0.596598282,{"v":10.4113462,"d":"10.411346200"},{"v":0.034875210406,"d":"0.034875210"},{"v":0.13879238416,"d":"0.138792384"},{"v":1.03140513,"d":"1.031405130"},{"v":-1.12398815,"d":"-1.123988150"},-0.596598282,{"v":10.4113462,"d":"10.411346200"},{"v":0.034875210406,"d":"0.034875210"},{"v":0.13879238416,"d":"0.138792384"},{"v":0.96457144,"d":"0.964571440"},{"v":4.47522185,"d":"4.475221850"},{"v":5.28107775,"d":"5.281077750"},{"v":23.1535658,"d":"23.153565800"},{"v":-1.0562433067,"d":"-1.056243307"},{"v":0.29865110064,"d":"0.298651101"},{"v":0.97860482,"d":"0.978604820"},{"v":6.52796121,"d":"6.527961210"},{"v":6.90839162,"d":"6.908391620"},{"v":18.8495946,"d":"18.849594600"},{"v":-1.2300664275,"d":"-1.230066428"},{"v":0.30219120086,"d":"0.302191201"},{"v":0.98165894,"d":"0.981658940"},{"v":5.22628753,"d":"5.226287530"},{"v":8.91065161,"d":"8.910651610"},{"v":18.2864302,"d":"18.286430200"},{"v":-1.0642677275,"d":"-1.064267728"},{"v":0.4264835092,"d":"0.426483509"}]
["mol33","5-hydroxymethyl-furfural, 5-Hydroxymethyl-2-furaldehyde, 5-(hydroxymethyl)furan-2-carbaldehyde, 5-(Hydroxymethyl)furfural; 5-(Hydroxymethyl)-2-furaldehyde",{"v":1.02966178,"d":"1.029661780"},{"v":-1.19698358,"d":"-1.196983580"},-0.601732378,{"v":10.6462271,"d":"10.646227100"},{"v":0.035417288603,"d":"0.035417289"},{"v":0.14100493288,"d":"0.141004933"},{"v":1.02977566,"d":"1.029775660"},{"v":-1.19363053,"d":"-1.193630530"},-0.602171032,{"v":10.631908,"d":"10.631908000"},{"v":0.035512220974,"d":"0.035512221"},{"v":0.14091975984,"d":"0.140919760"},{"v":0.97704838,"d":"0.977048380"},{"v":6.62111438,"d":"6.621114380"},{"v":7.04246188,"d":"7.042461880"},{"v":19.184145,"d":"19.184145000"},{"v":-1.2510110643,"d":"-1.251011064"},{"v":0.30492811871,"d":"0.304928119"},{"v":0.97932781,"d":"0.979327810"},{"v":5.09581774,"d":"5.095817740"},{"v":8.76207633,"d":"8.762076330"},{"v":19.1801077,"d":"19.180107700"},{"v":-1.0583011672,"d":"-1.058301167"},{"v":0.4225890325,"d":"0.422589033"},{"v":0.97471939,"d":"0.974719390"},{"v":4.51012792,"d":"4.510127920"},{"v":5.45722936,"d":"5.457229360"},{"v":20.6461405,"d":"20.646140500"},{"v":-1.0500481677,"d":"-1.050048168"},{"v":0.30216942496,"d":"0.302169425"}]
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["mol36","acetone",{"v":1.03487578,"d":"1.034875780"},{"v":-1.11713103,"d":"-1.117131030"},-0.670737104,{"v":9.92491859,"d":"9.924918590"},{"v":0.048513741678,"d":"0.048513742"},{"v":0.13559945637,"d":"0.135599456"},{"v":1.03487578,"d":"1.034875780"},{"v":-1.11713103,"d":"-1.117131030"},-0.670737104,{"v":9.92491859,"d":"9.924918590"},{"v":0.048513741678,"d":"0.048513742"},{"v":0.13559945637,"d":"0.135599456"},{"v":0.97981286,"d":"0.979812860"},{"v":5.09173857,"d":"5.091738570"},{"v":8.98507362,"d":"8.985073620"},{"v":18.6032009,"d":"18.603200900"},{"v":-1.0670347908,"d":"-1.067034791"},{"v":0.42704249314,"d":"0.427042493"},{"v":0.95963047,"d":"0.959630470"},{"v":4.64248151,"d":"4.642481510"},{"v":4.96950726,"d":"4.969507260"},{"v":24.5118045,"d":"24.511804500"},{"v":-1.0463256379,"d":"-1.046325638"},{"v":0.29122334672,"d":"0.291223347"},{"v":0.95963047,"d":"0.959630470"},{"v":4.64248151,"d":"4.642481510"},{"v":4.96950726,"d":"4.969507260"},{"v":24.5118045,"d":"24.511804500"},{"v":-1.0463256379,"d":"-1.046325638"},{"v":0.29122334672,"d":"0.291223347"}]
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["mol51","isovaleraldehyde, 3-methylbutyraldehyde, 3-methylbutanal",{"v":1.03510116,"d":"1.035101160"},{"v":-1.15378817,"d":"-1.153788170"},-0.681548103,{"v":9.85013337,"d":"9.850133370"},{"v":0.051779785587,"d":"0.051779786"},{"v":0.13502502603,"d":"0.135025026"},{"v":1.03584003,"d":"1.035840030"},{"v":-1.14901746,"d":"-1.149017460"},-0.673019498,{"v":9.76193539,"d":"9.761935390"},{"v":0.053088880749,"d":"0.053088881"},{"v":0.13531025784,"d":"0.135310258"},{"v":0.95565837,"d":"0.955658370"},{"v":4.80624518,"d":"4.806245180"},{"v":5.19845297,"d":"5.198452970"},{"v":25.4173038,"d":"25.417303800"},{"v":-1.0876748649,"d":"-1.087674865"},{"v":0.29795000897,"d":"0.297950009"},{"v":0.9840243,"d":"0.984024300"},{"v":5.15851421,"d":"5.158514210"},{"v":9.14212849,"d":"9.142128490"},{"v":17.3762157,"d":"17.376215700"},{"v":-1.0672080154,"d":"-1.067208015"},{"v":0.43066774957,"d":"0.430667750"},{"v":0.97931568,"d":"0.979315680"},{"v":6.57642144,"d":"6.576421440"},{"v":6.83686442,"d":"6.836864420"},{"v":18.7756156,"d":"18.775615600"},{"v":-1.2291991483,"d":"-1.229199148"},{"v":0.30156682549,"d":"0.301566825"}]
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["mol53","m-hydroxybenzaldehyde",{"v":1.03238825,"d":"1.032388250"},{"v":-1.14641548,"d":"-1.146415480"},-0.618876648,{"v":10.2631228,"d":"10.263122800"},{"v":0.040278558165,"d":"0.040278558"},{"v":0.13802224914,"d":"0.138022249"},{"v":1.03238825,"d":"1.032388250"},{"v":-1.14641548,"d":"-1.146415480"},-0.618876648,{"v":10.2631228,"d":"10.263122800"},{"v":0.040278558165,"d":"0.040278558"},{"v":0.13802224914,"d":"0.138022249"},{"v":0.97860778,"d":"0.978607780"},{"v":6.55785155,"d":"6.557851550"},{"v":6.90564309,"d":"6.905643090"},{"v":18.8705936,"d":"18.870593600"},{"v":-1.2328975392,"d":"-1.232897539"},{"v":0.30234526057,"d":"0.302345261"},{"v":0.96349331,"d":"0.963493310"},{"v":4.57284409,"d":"4.572844090"},{"v":5.32727172,"d":"5.327271720"},{"v":23.3930034,"d":"23.393003400"},{"v":-1.0677779982,"d":"-1.067777998"},{"v":0.29966925634,"d":"0.299669256"},{"v":0.982034,"d":"0.982034000"},{"v":5.1897769,"d":"5.189776900"},{"v":8.92370687,"d":"8.923706870"},{"v":18.1380355,"d":"18.138035500"},{"v":-1.0644761734,"d":"-1.064476173"},{"v":0.42745362484,"d":"0.427453625"}]
["mol54","p-butylbenzaldehyde, 4-butylbenzaldehyde",{"v":1.03287227,"d":"1.032872270"},{"v":-1.13686999,"d":"-1.136869990"},{"v":-0.60439409,"d":"-0.604394090"},{"v":10.2112077,"d":"10.211207700"},{"v":0.039741583861,"d":"0.039741584"},{"v":0.13796113832,"d":"0.137961138"},{"v":1.03283418,"d":"1.032834180"},{"v":-1.13530284,"d":"-1.135302840"},{"v":-0.60430088,"d":"-0.604300880"},{"v":10.216074,"d":"10.216074000"},{"v":0.039567597811,"d":"0.039567598"},{"v":0.13796772248,"d":"0.137967722"},{"v":0.96277926,"d":"0.962779260"},{"v":4.5768993,"d":"4.576899300"},{"v":5.37479313,"d":"5.374793130"},{"v":23.5220348,"d":"23.522034800"},{"v":-1.0752878407,"d":"-1.075287841"},{"v":0.30151553486,"d":"0.301515535"},{"v":0.97961359,"d":"0.979613590"},{"v":6.52243553,"d":"6.522435530"},{"v":6.8741021,"d":"6.874102100"},{"v":18.6761247,"d":"18.676124700"},-1.225036484,{"v":0.30130587337,"d":"0.301305873"},{"v":0.98154083,"d":"0.981540830"},{"v":5.18699633,"d":"5.186996330"},{"v":8.86291353,"d":"8.862913530"},{"v":18.4185368,"d":"18.418536800"},{"v":-1.0608258933,"d":"-1.060825893"},{"v":0.42538891819,"d":"0.425388918"}]
["mol55","methacrylaldehyde",{"v":1.03188512,"d":"1.031885120"},{"v":-1.09515379,"d":"-1.095153790"},-0.586887047,{"v":10.3618605,"d":"10.361860500"},{"v":0.033111211105,"d":"0.033111211"},{"v":0.13857249983,"d":"0.138572500"},{"v":1.03188551,"d":"1.031885510"},{"v":-1.09516597,"d":"-1.095165970"},-0.586888284,{"v":10.3618111,"d":"10.361811100"},{"v":0.033113144786,"d":"0.033113145"},{"v":0.13857274197,"d":"0.138572742"},{"v":0.97922745,"d":"0.979227450"},{"v":6.51455567,"d":"6.514555670"},{"v":6.86574003,"d":"6.865740030"},{"v":18.7629578,"d":"18.762957800"},{"v":-1.2262466732,"d":"-1.226246673"},{"v":0.30156680156,"d":"0.301566802"},{"v":0.96153619,"d":"0.961536190"},{"v":4.60093304,"d":"4.600933040"},{"v":5.41346666,"d":"5.413466660"},{"v":23.8111118,"d":"23.811111800"},{"v":-1.0819752693,"d":"-1.081975269"},{"v":0.30192768183,"d":"0.301927682"},{"v":0.98265973,"d":"0.982659730"},{"v":5.2162283,"d":"5.216228300"},{"v":8.94260133,"d":"8.942601330"},{"v":18.0536793,"d":"18.053679300"},{"v":-1.0624823208,"d":"-1.062482321"},{"v":0.42678002871,"d":"0.426780029"}]
["mol56","methoxyacetone",{"v":1.03511087,"d":"1.035110870"},{"v":-1.07316401,"d":"-1.073164010"},-0.662085468,{"v":9.92214491,"d":"9.922144910"},{"v":0.044280936161,"d":"0.044280936"},{"v":0.13583515182,"d":"0.135835152"},{"v":1.03395501,"d":"1.033955010"},{"v":-1.06063058,"d":"-1.060630580"},-0.653957665,{"v":10.0637945,"d":"10.063794500"},{"v":0.042679184174,"d":"0.042679184"},{"v":0.13640934893,"d":"0.136409349"},{"v":0.98069411,"d":"0.980694110"},{"v":5.14140782,"d":"5.141407820"},{"v":8.90791995,"d":"8.907919950"},{"v":18.1959569,"d":"18.195956900"},{"v":-1.0641237318,"d":"-1.064123732"},{"v":0.42924522613,"d":"0.429245226"},{"v":0.96048479,"d":"0.960484790"},{"v":4.61072727,"d":"4.610727270"},{"v":4.86060251,"d":"4.860602510"},{"v":24.3339735,"d":"24.333973500"},{"v":-1.0357914407,"d":"-1.035791441"},{"v":0.29017783846,"d":"0.290177838"},{"v":0.95681991,"d":"0.956819910"},{"v":4.67458856,"d":"4.674588560"},{"v":5.03653022,"d":"5.036530220"},{"v":25.0898126,"d":"25.089812600"},{"v":-1.0608751531,"d":"-1.060875153"},{"v":0.29323076011,"d":"0.293230760"}]
["mol57","p-isobutylbenzaldehyde",{"v":1.03276274,"d":"1.032762740"},{"v":-1.13648109,"d":"-1.136481090"},{"v":-0.6047288,"d":"-0.604728800"},{"v":10.2231628,"d":"10.223162800"},{"v":0.039595406062,"d":"0.039595406"},{"v":0.1379849889,"d":"0.137984989"},{"v":1.0328433,"d":"1.032843300"},{"v":-1.13811842,"d":"-1.138118420"},-0.605151268,{"v":10.2131226,"d":"10.213122600"},{"v":0.0398716165,"d":"0.039871617"},{"v":0.13796844288,"d":"0.137968443"},{"v":0.96276032,"d":"0.962760320"},{"v":4.57892845,"d":"4.578928450"},{"v":5.37621512,"d":"5.376215120"},{"v":23.5249764,"d":"23.524976400"},{"v":-1.0754247387,"d":"-1.075424739"},{"v":0.30150780816,"d":"0.301507808"},{"v":0.97957173,"d":"0.979571730"},{"v":6.52412992,"d":"6.524129920"},{"v":6.87540029,"d":"6.875400290"},{"v":18.6834307,"d":"18.683430700"},{"v":-1.2253100822,"d":"-1.225310082"},{"v":0.30134023834,"d":"0.301340238"},{"v":0.98155709,"d":"0.981557090"},{"v":5.18713203,"d":"5.187132030"},{"v":8.86554762,"d":"8.865547620"},{"v":18.4139477,"d":"18.413947700"},{"v":-1.0610183113,"d":"-1.061018311"},{"v":0.42543767118,"d":"0.425437671"}]
["mol58","2-hydroxy-5-methylisophthalaldehyde",{"v":1.02716656,"d":"1.027166560"},{"v":-1.14399704,"d":"-1.143997040"},-0.614586056,{"v":10.9794613,"d":"10.979461300"},{"v":0.02677942568,"d":"0.026779426"},{"v":0.14149436133,"d":"0.141494361"},{"v":1.02716653,"d":"1.027166530"},{"v":-1.14398625,"d":"-1.143986250"},-0.614587443,{"v":10.9794648,"d":"10.979464800"},{"v":0.02677882255,"d":"0.026778823"},{"v":0.1414941914,"d":"0.141494191"},{"v":0.970209,"d":"0.970209000"},{"v":4.30114795,"d":"4.301147950"},{"v":5.08754563,"d":"5.087545630"},{"v":21.9191642,"d":"21.919164200"},{"v":-1.0129336561,"d":"-1.012933656"},{"v":0.29314925119,"d":"0.293149251"},{"v":0.98071413,"d":"0.980714130"},{"v":5.20164956,"d":"5.201649560"},{"v":8.93724943,"d":"8.937249430"},{"v":18.1328404,"d":"18.132840400"},{"v":-1.0739003761,"d":"-1.073900376"},{"v":0.43101725222,"d":"0.431017252"},{"v":0.98056116,"d":"0.980561160"},{"v":6.39912581,"d":"6.399125810"},{"v":6.81910611,"d":"6.819106110"},{"v":18.4426406,"d":"18.442640600"},{"v":-1.2099902007,"d":"-1.209990201"},{"v":0.30005302549,"d":"0.300053025"}]
["mol59","3-ethoxy-4-hydroxybenzaldehyde",{"v":1.03290305,"d":"1.032903050"},{"v":-1.13631439,"d":"-1.136314390"},{"v":-0.60219036,"d":"-0.602190360"},{"v":10.2090004,"d":"10.209000400"},{"v":0.039661761689,"d":"0.039661762"},{"v":0.13797914611,"d":"0.137979146"},{"v":1.03290305,"d":"1.032903050"},{"v":-1.13631439,"d":"-1.136314390"},{"v":-0.60219036,"d":"-0.602190360"},{"v":10.2090004,"d":"10.209000400"},{"v":0.039661761689,"d":"0.039661762"},{"v":0.13797914611,"d":"0.137979146"},{"v":0.98127948,"d":"0.981279480"},{"v":5.17878929,"d":"5.178789290"},{"v":8.83611491,"d":"8.836114910"},{"v":18.5483536,"d":"18.548353600"},{"v":-1.0595277429,"d":"-1.059527743"},{"v":0.42456490144,"d":"0.424564901"},{"v":0.96340928,"d":"0.963409280"},{"v":4.56599673,"d":"4.565996730"},{"v":5.38012036,"d":"5.380120360"},{"v":23.3622118,"d":"23.362211800"},{"v":-1.0732950507,"d":"-1.073295051"},{"v":0.3015431803,"d":"0.301543180"},{"v":0.97927912,"d":"0.979279120"},{"v":6.53627001,"d":"6.536270010"},{"v":6.8926736,"d":"6.892673600"},{"v":18.7403008,"d":"18.740300800"},{"v":-1.2280904798,"d":"-1.228090480"},{"v":0.30169979252,"d":"0.301699793"}]
["mol60","2-5-dimethoxybenzaldehyde",{"v":1.03519956,"d":"1.035199560"},{"v":-1.15900401,"d":"-1.159004010"},-0.600064819,{"v":9.91289971,"d":"9.912899710"},{"v":0.04566807078,"d":"0.045668071"},{"v":0.13684157554,"d":"0.136841576"},{"v":1.03519956,"d":"1.035199560"},{"v":-1.15900401,"d":"-1.159004010"},-0.600064819,{"v":9.91289971,"d":"9.912899710"},{"v":0.04566807078,"d":"0.045668071"},{"v":0.13684157554,"d":"0.136841576"},{"v":0.96670724,"d":"0.966707240"},{"v":4.46474741,"d":"4.464747410"},{"v":5.22041588,"d":"5.220415880"},{"v":22.6895853,"d":"22.689585300"},{"v":-1.0437874519,"d":"-1.043787452"},{"v":0.29720803151,"d":"0.297208032"},{"v":0.97310332,"d":"0.973103320"},{"v":6.8782571,"d":"6.878257100"},{"v":7.23741816,"d":"7.237418160"},{"v":20.0024304,"d":"20.002430400"},-1.293493483,{"v":0.31020259278,"d":"0.310202593"},{"v":0.98177329,"d":"0.981773290"},{"v":5.11978169,"d":"5.119781690"},{"v":8.77975433,"d":"8.779754330"},{"v":18.7231169,"d":"18.723116900"},{"v":-1.0496545908,"d":"-1.049654591"},{"v":0.42096801242,"d":"0.420968012"}]
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["mol67","p-ethylbenzaldehyde",{"v":1.03284458,"d":"1.032844580"},{"v":-1.13744575,"d":"-1.137445750"},-0.604902737,{"v":10.214477,"d":"10.214477000"},{"v":0.039747564808,"d":"0.039747565"},{"v":0.13797471216,"d":"0.137974712"},{"v":1.03280519,"d":"1.032805190"},{"v":-1.13638719,"d":"-1.136387190"},-0.604872573,{"v":10.2193902,"d":"10.219390200"},{"v":0.039597872096,"d":"0.039597872"},{"v":0.13797652777,"d":"0.137976528"},{"v":0.96280968,"d":"0.962809680"},{"v":4.57648513,"d":"4.576485130"},{"v":5.37298483,"d":"5.372984830"},{"v":23.5169046,"d":"23.516904600"},{"v":-1.0749944505,"d":"-1.074994451"},{"v":0.30144593019,"d":"0.301445930"},{"v":0.97958002,"d":"0.979580020"},{"v":6.52445664,"d":"6.524456640"},{"v":6.87613175,"d":"6.876131750"},{"v":18.6828669,"d":"18.682866900"},{"v":-1.2253998495,"d":"-1.225399850"},{"v":0.30135585114,"d":"0.301355851"},{"v":0.98156511,"d":"0.981565110"},{"v":5.18560512,"d":"5.185605120"},{"v":8.86396262,"d":"8.863962620"},{"v":18.4087592,"d":"18.408759200"},-1.060856584,{"v":0.42545175773,"d":"0.425451758"}]
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["mol69","p-hydroxybenzaldehyde",{"v":1.03287845,"d":"1.032878450"},{"v":-1.13195707,"d":"-1.131957070"},-0.596425815,{"v":10.2185035,"d":"10.218503500"},{"v":0.038895257928,"d":"0.038895258"},{"v":0.13811463576,"d":"0.138114636"},{"v":1.03287737,"d":"1.032877370"},{"v":-1.13192456,"d":"-1.131924560"},-0.596422443,{"v":10.2186354,"d":"10.218635400"},{"v":0.038890131582,"d":"0.038890132"},{"v":0.13811397941,"d":"0.138113979"},{"v":0.96344052,"d":"0.963440520"},{"v":4.54929583,"d":"4.549295830"},{"v":5.38240523,"d":"5.382405230"},{"v":23.3376066,"d":"23.337606600"},{"v":-1.0727029795,"d":"-1.072702980"},{"v":0.3019500074,"d":"0.301950007"},{"v":0.97985,"d":"0.979850000"},{"v":6.51373436,"d":"6.513734360"},{"v":6.8726271,"d":"6.872627100"},{"v":18.6314869,"d":"18.631486900"},{"v":-1.2235400957,"d":"-1.223540096"},{"v":0.3011284162,"d":"0.301128416"},{"v":0.9810273,"d":"0.981027300"},{"v":5.18046861,"d":"5.180468610"},{"v":8.8161268,"d":"8.816126800"},{"v":18.6437948,"d":"18.643794800"},{"v":-1.0590208569,"d":"-1.059020857"},{"v":0.4241305855,"d":"0.424130586"}]
["mol70","p-methylbenzaldehyde, p-tolualdehyde",{"v":1.03281896,"d":"1.032818960"},{"v":-1.13673255,"d":"-1.136732550"},-0.604834963,{"v":10.218107,"d":"10.218107000"},{"v":0.039627152272,"d":"0.039627152"},{"v":0.1379861468,"d":"0.137986147"},{"v":1.03281897,"d":"1.032818970"},{"v":-1.13673491,"d":"-1.136734910"},-0.604834284,{"v":10.2181058,"d":"10.218105800"},{"v":0.039627326182,"d":"0.039627326"},{"v":0.13798621575,"d":"0.137986216"},{"v":0.96284927,"d":"0.962849270"},{"v":4.57624172,"d":"4.576241720"},{"v":5.37367408,"d":"5.373674080"},{"v":23.5061324,"d":"23.506132400"},{"v":-1.0749153259,"d":"-1.074915326"},{"v":0.30146131779,"d":"0.301461318"},{"v":0.97957646,"d":"0.979576460"},{"v":6.52302294,"d":"6.523022940"},{"v":6.87573572,"d":"6.875735720"},{"v":18.6838349,"d":"18.683834900"},{"v":-1.2252792862,"d":"-1.225279286"},{"v":0.30133945561,"d":"0.301339456"},{"v":0.98154898,"d":"0.981548980"},{"v":5.18542414,"d":"5.185424140"},{"v":8.86410864,"d":"8.864108640"},{"v":18.4136098,"d":"18.413609800"},{"v":-1.0609518279,"d":"-1.060951828"},{"v":0.42545786597,"d":"0.425457866"}]
["mol71","p-methylthiobenzaldehyde",{"v":1.03261838,"d":"1.032618380"},{"v":-1.13555543,"d":"-1.135555430"},-0.597620128,{"v":10.2508157,"d":"10.250815700"},{"v":0.038476300496,"d":"0.038476300"},{"v":0.13824583266,"d":"0.138245833"},{"v":1.03261868,"d":"1.032618680"},{"v":-1.13556702,"d":"-1.135567020"},-0.597622485,{"v":10.2507799,"d":"10.250779900"},{"v":0.038478035154,"d":"0.038478035"},{"v":0.13824620529,"d":"0.138246205"},{"v":0.96345648,"d":"0.963456480"},{"v":4.55603193,"d":"4.556031930"},{"v":5.38248188,"d":"5.382481880"},{"v":23.3440903,"d":"23.344090300"},{"v":-1.0731977685,"d":"-1.073197769"},{"v":0.30179706176,"d":"0.301797062"},{"v":0.97969085,"d":"0.979690850"},{"v":6.51964061,"d":"6.519640610"},{"v":6.8799303,"d":"6.879930300"},{"v":18.6629659,"d":"18.662965900"},{"v":-1.2250167961,"d":"-1.225016796"},{"v":0.3013281455,"d":"0.301328146"},{"v":0.98122465,"d":"0.981224650"},{"v":5.17459863,"d":"5.174598630"},{"v":8.82319374,"d":"8.823193740"},{"v":18.5889327,"d":"18.588932700"},{"v":-1.0586622085,"d":"-1.058662209"},{"v":0.42422264817,"d":"0.424222648"}]
["mol72","pentanal, valeraldehyde",{"v":1.03513388,"d":"1.035133880"},{"v":-1.15572819,"d":"-1.155728190"},-0.686360616,{"v":9.85024999,"d":"9.850249990"},{"v":0.053081684593,"d":"0.053081685"},{"v":0.1354617794,"d":"0.135461779"},{"v":1.03457289,"d":"1.034572890"},{"v":-1.13280215,"d":"-1.132802150"},-0.683324374,{"v":9.92245641,"d":"9.922456410"},{"v":0.049582992486,"d":"0.049582992"},{"v":0.13546855523,"d":"0.135468555"},{"v":0.95584147,"d":"0.955841470"},{"v":4.81366516,"d":"4.813665160"},{"v":5.19325631,"d":"5.193256310"},{"v":25.3645328,"d":"25.364532800"},{"v":-1.0876992813,"d":"-1.087699281"},{"v":0.29814339101,"d":"0.298143391"},{"v":0.9836213,"d":"0.983621300"},{"v":5.17669221,"d":"5.176692210"},{"v":9.14472098,"d":"9.144720980"},{"v":17.3453004,"d":"17.345300400"},{"v":-1.0708172625,"d":"-1.070817263"},{"v":0.43199639859,"d":"0.431996399"},{"v":0.97992492,"d":"0.979924920"},{"v":6.50966988,"d":"6.509669880"},{"v":6.76993557,"d":"6.769935570"},{"v":18.6357635,"d":"18.635763500"},{"v":-1.2180556266,"d":"-1.218055627"},{"v":0.30010383614,"d":"0.300103836"}]
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["mol80","7-quinolinecarbaldehyde",{"v":1.03166159,"d":"1.031661590"},{"v":-1.15337248,"d":"-1.153372480"},-0.620352604,{"v":10.3572245,"d":"10.357224500"},{"v":0.03901102903,"d":"0.039011029"},{"v":0.13846950767,"d":"0.138469508"},{"v":1.03165686,"d":"1.031656860"},{"v":-1.15322438,"d":"-1.153224380"},-0.620336948,{"v":10.3578021,"d":"10.357802100"},{"v":0.03898875777,"d":"0.038988758"},{"v":0.13846654785,"d":"0.138466548"},{"v":0.96396747,"d":"0.963967470"},{"v":4.53723193,"d":"4.537231930"},{"v":5.29331483,"d":"5.293314830"},{"v":23.2947937,"d":"23.294793700"},{"v":-1.0613610723,"d":"-1.061361072"},{"v":0.29880763359,"d":"0.298807634"},{"v":0.98197067,"d":"0.981970670"},{"v":5.19129939,"d":"5.191299390"},{"v":8.92476931,"d":"8.924769310"},{"v":18.0971965,"d":"18.097196500"},-1.065662655,{"v":0.4281074895,"d":"0.428107490"},{"v":0.97925978,"d":"0.979259780"},{"v":6.53067166,"d":"6.530671660"},{"v":6.87995789,"d":"6.879957890"},{"v":18.7403227,"d":"18.740322700"},{"v":-1.2276122461,"d":"-1.227612246"},{"v":0.30172797831,"d":"0.301727978"}]
["mol81","4-quinolinecarbaldehyde, cinchoninaldehyde",{"v":1.03240355,"d":"1.032403550"},{"v":-1.17843787,"d":"-1.178437870"},-0.629055224,{"v":10.2474177,"d":"10.247417700"},{"v":0.042818193426,"d":"0.042818193"},{"v":0.13797081769,"d":"0.137970818"},{"v":1.03240355,"d":"1.032403550"},{"v":-1.17843787,"d":"-1.178437870"},-0.629055224,{"v":10.2474177,"d":"10.247417700"},{"v":0.042818193426,"d":"0.042818193"},{"v":0.13797081769,"d":"0.137970818"},{"v":0.97711663,"d":"0.977116630"},{"v":6.73278373,"d":"6.732783730"},{"v":7.07101097,"d":"7.071010970"},{"v":19.2033219,"d":"19.203321900"},{"v":-1.2617347338,"d":"-1.261734734"},{"v":0.30631507948,"d":"0.306315079"},{"v":0.98262689,"d":"0.982626890"},{"v":5.12230436,"d":"5.122304360"},{"v":8.92699165,"d":"8.926991650"},{"v":18.0415846,"d":"18.041584600"},{"v":-1.0600187507,"d":"-1.060018751"},{"v":0.42701813104,"d":"0.427018131"},{"v":0.9652561,"d":"0.965256100"},{"v":4.49648714,"d":"4.496487140"},{"v":5.19265942,"d":"5.192659420"},{"v":23.076066,"d":"23.076066000"},{"v":-1.0469255976,"d":"-1.046925598"},{"v":0.29593276105,"d":"0.295932761"}]
["mol82","cyclohexanone",{"v":1.03600501,"d":"1.036005010"},{"v":-1.11443796,"d":"-1.114437960"},-0.666351615,{"v":9.77583823,"d":"9.775838230"},{"v":0.05091022541,"d":"0.050910225"},{"v":0.13531540206,"d":"0.135315402"},{"v":1.0366359,"d":"1.036635900"},{"v":-1.09169404,"d":"-1.091694040"},-0.669779054,{"v":9.7201584,"d":"9.720158400"},{"v":0.049927743181,"d":"0.049927743"},{"v":0.13532121577,"d":"0.135321216"},{"v":0.95761325,"d":"0.957613250"},{"v":4.6925716,"d":"4.692571600"},{"v":4.98270216,"d":"4.982702160"},{"v":24.9679017,"d":"24.967901700"},{"v":-1.0562835523,"d":"-1.056283552"},{"v":0.29304142945,"d":"0.293041429"},{"v":0.95761325,"d":"0.957613250"},{"v":4.6925716,"d":"4.692571600"},{"v":4.98270216,"d":"4.982702160"},{"v":24.9679017,"d":"24.967901700"},{"v":-1.0562835523,"d":"-1.056283552"},{"v":0.29304142945,"d":"0.293041429"},{"v":0.9808987,"d":"0.980898700"},{"v":5.11039411,"d":"5.110394110"},{"v":8.89890164,"d":"8.898901640"},{"v":18.4824873,"d":"18.482487300"},{"v":-1.0572504814,"d":"-1.057250481"},{"v":0.42511745085,"d":"0.425117451"}]
["mol83","p-ethoxybenzaldehdye, 4-ethoxybenzaldehyde",{"v":1.03282167,"d":"1.032821670"},{"v":-1.12647988,"d":"-1.126479880"},-0.591445474,{"v":10.2300434,"d":"10.230043400"},{"v":0.038047105236,"d":"0.038047105"},{"v":0.13820607614,"d":"0.138206076"},{"v":1.03281664,"d":"1.032816640"},{"v":-1.12632636,"d":"-1.126326360"},-0.591429444,{"v":10.2306613,"d":"10.230661300"},{"v":0.038022861018,"d":"0.038022861"},{"v":0.13820296904,"d":"0.138202969"},{"v":0.96309162,"d":"0.963091620"},{"v":4.55950529,"d":"4.559505290"},{"v":5.40759608,"d":"5.407596080"},{"v":23.4068913,"d":"23.406891300"},{"v":-1.0768046231,"d":"-1.076804623"},{"v":0.30266667072,"d":"0.302666671"},{"v":0.98035489,"d":"0.980354890"},{"v":6.48721159,"d":"6.487211590"},{"v":6.84992147,"d":"6.849921470"},{"v":18.5311826,"d":"18.531182600"},-1.218499952,{"v":0.30050084249,"d":"0.300500842"},{"v":0.98099024,"d":"0.980990240"},{"v":5.18395324,"d":"5.183953240"},{"v":8.80743795,"d":"8.807437950"},{"v":18.6783233,"d":"18.678323300"},{"v":-1.0584823002,"d":"-1.058482300"},{"v":0.4237955997,"d":"0.423795600"}]
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