From 34362d7a0722432a436fb9c8463dcc40747affec Mon Sep 17 00:00:00 2001 From: tjkessler Date: Wed, 30 Jan 2019 20:28:09 -0500 Subject: [PATCH 01/15] Edits for PyGenetics changes; added option for mutation --- ecnet/limit_parameters.py | 40 ++++++++++++++++++++++++--------------- ecnet/server.py | 10 ++++++++-- 2 files changed, 33 insertions(+), 17 deletions(-) diff --git a/ecnet/limit_parameters.py b/ecnet/limit_parameters.py index 082f2d1..1903bac 100644 --- a/ecnet/limit_parameters.py +++ b/ecnet/limit_parameters.py @@ -158,7 +158,7 @@ def limit_iterative_include(DataFrame, limit_num, vars, logger=None): def limit_genetic(DataFrame, limit_num, vars, population_size, num_generations, num_processes, shuffle=False, data_split=[0.65, 0.25, 0.1], - logger=None): + mut_rate=0, max_mut_amt=0, logger=None): '''Limits the dimensionality of input data using a genetic algorithm Args: @@ -171,6 +171,10 @@ def limit_genetic(DataFrame, limit_num, vars, population_size, num_generations, shuffle (bool): whether to shuffle the data sets for each population member data_split (list): [learn%, valid%, test%] if shuffle == True + mut_rate (float): probability that a population member is subject + to mutation + max_mut_amt (float): if mutating, how much a parameter can mutate + (proportionally) logger (ColorLogger): ColorLogger object; if not supplied, does not log Returns: @@ -207,37 +211,43 @@ def limit_genetic(DataFrame, limit_num, vars, population_size, num_generations, population.generate_population() if logger is not None: logger.log('debug', 'Generation: 0 - Population fitness: {}'.format( - sum(p.fitness_score for p in population.members) / len(population), + population.ave_cost_fn_val + ), call_loc='LIMIT') + logger.log('debug', '\tBest fitness: {}'.format( + population.best_cost_fn_val + ), call_loc='LIMIT') + logger.log('debug', '\tBest parameters: {}'.format( + [DataFrame.input_names[val] for val in + population.best_parameters.values()] ), call_loc='LIMIT') for gen in range(num_generations): - population.next_generation() + population.next_generation(mut_rate, max_mut_amt) if logger is not None: logger.log( 'debug', 'Generation: {} - Population fitness: {}'.format( gen + 1, - sum( - p.fitness_score for p in population.members - ) / len(population) + population.ave_cost_fn_val ), call_loc='LIMIT' ) + logger.log('debug', '\tBest fitness: {}'.format( + population.best_cost_fn_val + ), call_loc='LIMIT') + logger.log('debug', '\tBest parameters: {}'.format( + [DataFrame.input_names[val] for val in + population.best_parameters.values()] + ), call_loc='LIMIT') - min_idx = 0 - for new_idx, member in enumerate(population.members): - if member.fitness_score < population.members[min_idx].fitness_score: - min_idx = new_idx - - input_list = [] - for val in population.members[min_idx].parameters.values(): - input_list.append(DataFrame.input_names[val]) + input_list = [DataFrame.input_names[val] for val in + population.best_parameters.values()] if logger is not None: logger.log( 'debug', 'Best member fitness score: {}'.format( - population.members[min_idx].fitness_score + population.best_cost_fn_val ), call_loc='LIMIT' ) diff --git a/ecnet/server.py b/ecnet/server.py index e894078..06ea607 100644 --- a/ecnet/server.py +++ b/ecnet/server.py @@ -237,7 +237,8 @@ def import_data(self, data_filename, sort_type='random', def limit_input_parameters(self, limit_num, output_filename=None, use_genetic=False, population_size=500, num_generations=25, shuffle=False, - data_split=[0.7, 0.2, 0.1]): + data_split=[0.7, 0.2, 0.1], mut_rate=0, + max_mut_amt=0): '''Limits the input dimensionality of currently loaded data; default method is an iterative inclusion algorithm, options for using a genetic algorithm available. @@ -253,6 +254,10 @@ def limit_input_parameters(self, limit_num, output_filename=None, population member data_split (list): [learn%, valid%, test%] for splits if shuffle == True + mut_rate (float): probability that a population member is subject + to mutation + max_mut_amt (float): if mutating, how much a parameter can mutate + (proportionally) See https://github.com/tjkessler/pygenetics for genetic algorithm source code. @@ -278,7 +283,8 @@ def limit_input_parameters(self, limit_num, output_filename=None, params = ecnet.limit_parameters.limit_genetic( self.DataFrame, limit_num, self.vars, population_size, num_generations, self.__num_processes, shuffle=shuffle, - data_split=data_split, logger=self._logger + data_split=data_split, mut_rate=mut_rate, + max_mut_amt=max_mut_amt, logger=self._logger ) else: self._logger.log( From 16a71db53dfa049f4912ab2eb709176c7d1e305a Mon Sep 17 00:00:00 2001 From: Travis Kessler Date: Thu, 31 Jan 2019 17:05:13 -0500 Subject: [PATCH 02/15] Added full database for kinematic viscosity --- databases/kv_model_v1.0_full.csv | 218 +++++++++++++++++++++++++++++++ 1 file changed, 218 insertions(+) create mode 100644 databases/kv_model_v1.0_full.csv diff --git a/databases/kv_model_v1.0_full.csv b/databases/kv_model_v1.0_full.csv new file mode 100644 index 0000000..a932bb5 --- /dev/null +++ b/databases/kv_model_v1.0_full.csv @@ -0,0 +1,218 @@ 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Group,CG2,CAS#,CID,SMILES,Target,RDF145i,GATS5e,E3i,WNSA-3,ATSC1i,SaaS,SpMin8_Bhp,nF9Ring,nBr,nHtCH,P2s,AATSC3c,TPSA,nF12Ring,SsNH3p,MATS2i,MATS6p,minssssC,nT6HeteroRing,RDF150s,JGI2,nssssBem,E3u,E2u,nB,nAcid,SC-3,E2p,VE3_Dzi,ASP-2,SHaaNH,GATS7v,TDB9u,SCH-5,CIC1,nsssP,maxddsN,minHsNH2,SpDiam_Dzv,ATSC2i,TWC,AATSC4p,TDB2i,nHother,RDF155i,nHBint6,minsNH2,SpMin4_Bhs,CrippenLogP,ATSC7m,maxHBint7,maxaaCH,nHBint8,SpMin1_Bhv,SpDiam_DzZ,ETA_Epsilon_4,SHssNH,P1u,nHsSH,VR1_Dzs,MPC3,MATS7m,ATS7e,nHBa,nF8Ring,SpMax2_Bhe,SpMin8_Bhv,SpAD_Dt,RDF75p,RDF65e,TDB8e,TDB4s,SpMin6_Bhm,nBondsQ,R_TpiPCTPC,nssPH,RDF75m,minaasC,SsssSnH,GATS1e,SpMin5_Bhe,L2m,L2u,nHssNH2p,mindCH2,GATS2e,maxssssssSe,minHaaNH,ATSC4i,ETA_dEpsilon_C,minssSnH2,SpMax3_Bhs,PPSA-2,SaaaC,nsssNHp,minHsOH,AATS6m,nsLi,RDF130u,TDB3e,minHBd,maxssssBm,minddssSe,RDF55p,ZMIC4,TIC5,maxHBint10,SpMin7_Bhe,DPSA-1,GATS5i,minaaN,RDF125u,nsSiH3,ETA_Eta_R,SsPbH3,mindssC,SsssGeH,SpMax_Dzi,nT12Ring,MOMI-R,MATS4m,AATS3e,minsI,ETA_dEpsilon_D,AATS1v,SssssNp,TDB5p,SRW10,maxssNH2p,nTRing,AATS8e,TDB7u,RDF95e,ndsCH,GATS8m,SssssGe,MATS5e,ATSC3e,IC5,GATS6i,SdSe,ATSC2s,AMW,ETA_dPsi_A,VE3_Dzv,nBondsD2,GGI4,nHeavyAtom,Mare,ATSC3v,naaNH,MDEC-14,nFRing,SRW9,TDB10r,nC,TDB9v,SIC1,P2e,nHaaNH,AATS0v,ndsssAs,maxsCH3,SP-5,Vm,SM1_Dzp,VP-7,JGI6,ECCEN,VR2_DzZ,GRAV-6,AATS8i,ATS8p,SpMin2_Bhp,SpMax8_Bhv,SpMax6_Bhi,SpMin5_Bhm,maxddsAs,Mv,SaaNH,mindsN,nssssNp,FMF,minHBint3,AATS4i,ATS0e,RDF120i,MATS3e,AATS5s,AATSC1p,maxssPH,minaaNH,maxHsNH3p,GATS8e,AATSC2v,maxssSnH2,nsCH3,AATSC7v,SpMax8_Bhm,SsssssAs,ATS8s,SIC5,SpMax8_Bhs,RDF100v,E1s,VCH-7,GATS8v,MATS8s,RDF105s,AATSC4i,ntCH,AATSC5c,nBondsS,AATS1i,GATS7e,RDF25u,SpAbs_Dzi,TDB9e,ETA_Beta,PetitjeanNumber,C4SP3,SpMin4_Bhv,nsssSiH,TpiPC,VE2_DzZ,nssNH,minsssssAs,nF5Ring,VR1_Dzp,ETA_BetaP_ns_d,minsssPbH,nF12HeteroRing,SpMAD_Dzs,maxHBa,AATS6i,MATS4s,MATS5m,ALogp2,DELS2,nT4HeteroRing,SpAbs_DzZ,minHdCH2,ndssSe,MAXDN,SsAsH2,RDF10i,VR2_Dzs,SsPH2,ZMIC0,MLogP,C1SP2,ETA_EtaP,SpMax7_Bhv,AMR,RDF45m,RPSA,MIC0,SdsssAs,LOBMAX,TDB9s,FPSA-1,JGI5,DPSA-3,AATSC6e,IC4,VR3_Dzi,MDEN-13,nHBint4,ATSC2v,C2SP2,SpMax6_Bhe,nHBDon_Lipinski,MATS8c,ATS4e,maxdssS,maxdsssP,ETA_Shape_Y,RDF145v,SP-0,maxsssNHp,RDF10v,nddC,AATS3v,minssssssS,ATSC0s,AATS4m,TDB6s,SCH-6,SpMin2_Bhm,SpMin1_Bhe,TDB10v,ATSC4c,maxsF,TDB3r,AATS8m,VP-1,SssBe,RDF95v,maxsSiH3,RDF135m,maxssCH2,n11Ring,ndSe,ATS5i,TIC3,TDB4v,AATS5p,ATS2p,nsSnH3,SaasC,maxssssBem,nTG12HeteroRing,nsNH2,RDF70v,RDF100i,minaaSe,Kier2,RDF30p,SpDiam_Dzs,ATS5p,VPC-6,AATS2e,nBondsT,maxssNH,n12Ring,SpMin4_Bhp,nHdNH,SssS,Sp,GGI9,minHBint6,SpDiam_Dze,MDEC-23,minHBint7,nssAsH,RDF145u,RDF105e,MOMI-X,GATS4p,VE1_D,Ai,minsssssP,RDF60m,BCUTp-1l,VE1_Dzp,RDF105m,C2SP3,minssPbH2,maxsPH2,nT8Ring,RDF40i,RDF90s,VR2_Dzp,nsPbH3,SpAD_Dzv,MATS7v,GATS8p,minssAsH,ATSC7e,AATSC1v,minssssBm,mindSe,GRAVH-2,AATSC8c,SpMax4_Bhm,SP-6,AATS3p,RDF145p,ETA_dBetaP,ATSC7p,E1v,RDF150m,SpMin8_Bhi,maxaOm,piPC1,RDF35i,nssssPb,VE1_Dzm,AATS7s,WTPT-2,VE2_Dze,nF10Ring,SpMax7_Bhm,SM1_Dze,WTPT-1,nHsNH2,MATS7i,MATS7p,SCH-7,TDB10i,SsssSiH,SpMax6_Bhv,SpMAD_Dze,SdS,WTPT-4,SHssNH2p,VP-2,AATS8s,WTPT-3,SHdCH2,ATSC3m,ATS7v,TDB5u,RPCG,ATSC7i,AATS2v,SwHBd,RDF15i,nF7Ring,nHBAcc2,SpMin3_Bhi,VE1_Dze,ATSC3p,TDB6r,SRW4,IC2,RDF105i,MATS1m,nBase,minsssCH,SpMax_D,AATS7v,RDF35p,nBondsS3,VR2_Dt,maxsI,ATS6i,GATS8c,SHBint9,VE1_Dzi,minssO,minsssP,TDB7s,ATSC6v,MIC5,RDF90e,MATS3p,ATSC8i,AATSC2p,TDB10e,P1e,ETA_EtaP_F_L,AATSC2c,GATS2m,P1m,RNCS,SsF,maxsLi,nRing,SpDiam_Dzi,n10HeteroRing,RDF90m,MPC10,minHsNH3p,maxtsC,minsssSnH,maxssssssS,RDF155s,MOMI-Y,nHaaCH,RDF75i,MPC4,RDF130e,Kp,MW,geomShape,nG12HeteroRing,maxsNH2,SPC-6,n4HeteroRing,CrippenMR,RDF15v,SHBa,SssSiH2,AATSC8m,maxdsssAs,SC-4,maxssssNp,SpMin5_Bhi,RotBFrac,TDB10p,TSRW,ATS5m,RDF110u,minsSH,naaSe,maxssssPb,ATS3m,minsNH3p,RDF35s,RDF80m,E1p,minaaS,SpMAD_Dzi,RPCS,maxHsSH,minHAvin,Ks,RDF35m,MATS6s,SpMax2_Bhm,E3p,GGI7,ATS6s,Zagreb,SpMin1_Bhp,RDF30v,RDF15e,SpMin3_Bhp,AATSC8i,SssBH,GATS6e,ETA_EtaP_F,minaOm,minHother,maxdssSe,RDF50i,meanI,SpMax4_Bhs,SpMax5_Bhp,EE_Dzp,topoRadius,GATS2c,SsssNHp,SpMin5_Bhv,VC-3,ATSC3s,RDF65s,JGI1,maxssBe,naaCH,SpMin5_Bhp,RDF70p,minsSeH,MDEN-12,MDEC-11,AATS1s,BIC0,ATSC2p,SsssP,SHsSH,nAtomLAC,BIC4,GGI8,ATSC2c,SHBint6,minsssNHp,GATS6m,RDF155v,maxtN,RDF85v,Am,RDF80i,ATSC0m,EE_Dzm,VE1_DzZ,SpMax5_Bhm,SpMax1_Bhm,ATS3v,ndsN,E2v,BCUTc-1l,minddsP,nssssSi,SpMax3_Bhe,ndssS,RDF60v,maxsCl,Ki,CIC3,n9HeteroRing,MOMI-Z,AATS5e,maxddsP,TDB6e,maxsNH3p,nT12HeteroRing,nsF,mindssS,SpMax2_Bhv,maxssSe,nsSH,VCH-5,MATS8e,nAtomLC,ETA_Eta_B,topoShape,GRAV-3,RDF100e,RDF130m,maxaaSe,AATS7m,ATS0v,IC1,maxssO,nF5HeteroRing,ETA_Eta,GRAV-5,MATS5s,nsNH3p,nsBr,RDF15s,piPC5,AATSC4m,RDF80p,SsSH,mintN,SpMin8_Bhe,nHBAcc_Lipinski,MWC3,SpMax6_Bhm,nssGeH2,VE2_Dzm,SdssS,ZMIC2,RDF90i,SssNH2p,SpMAD_Dzm,RDF70i,naaaC,TDB4m,ATS0i,SpDiam_D,SssGeH2,nddssSe,minHCsatu,RDF25v,MWC2,RDF65i,SRW8,VP-6,GATS8s,SssNH,ATS2s,MOMI-YZ,AATS6s,RDF35e,RDF110e,AVP-4,SddsP,MATS4c,RDF20i,RDF30i,WPSA-1,VE2_Dzi,minddC,RDF55v,nT5HeteroRing,minsGeH3,GATS2i,ATSC8v,FPSA-3,MAXDP2,MATS4e,TDB8p,AATSC8e,GATS4i,RDF120v,maxsGeH3,ETA_dEpsilon_B,GGI2,TDB4e,TDB5e,L1u,piPC6,SpMax1_Bhv,Tp,SpMin6_Bhe,TDB6v,P1v,RDF80v,nssSiH2,piPC8,AATSC8p,VR1_Dze,ATS2m,SsssB,SssssSn,C1SP1,MWC8,minsBH2,AVP-0,minsPH2,GATS5s,nHBDon,RDF15u,L1s,RDF50s,AATSC7m,RDF125i,minHsSH,minssCH2,RDF20p,SHBint8,nHsNH3p,ALogP,AATS3s,SHmisc,minHCHnX,SpMax7_Bhs,EE_D,ATSC7v,minssS,RDF15m,SsOH,nT11HeteroRing,AATS8v,TDB1p,AATSC0s,MLFER_L,SHsOH,ETA_Epsilon_5,Ku,SsssPbH,As,RDF85s,MWC10,MPC8,AATSC1s,AATSC5s,SsNH2,TDB10u,nsOm,RDF55i,VE2_D,Sv,RDF115u,ATS3i,RDF95s,nHBint7,ATSC4v,AATS6p,nRotBt,mintCH,n8HeteroRing,minsSnH3,minHdsCH,nHCsats,JGI3,SpMin8_Bhs,MATS2s,AATS6e,SsssCH,minHCsats,nHCHnX,nwHBa,maxHCsatu,RDF125v,maxSm,ASP-6,VR1_DzZ,nsssssAs,MIC4,AVP-1,ATS7i,nssSe,maxdO,SP-4,RDF20v,nHBint3,hmax,minHtCH,nI,maxaasC,SpMax_Dt,VR2_Dzv,TDB5s,SHdNH,E1e,WPOL,VR3_Dzs,C3SP2,JGI7,MDEN-33,RDF40s,SpMin7_Bhp,AATSC0i,Tm,SIC2,AATS4e,AATSC4v,maxwHBa,nAtomP,naaO,RotBtFrac,RDF30m,MAXDP,n8Ring,RDF125m,MATS1p,SpMAD_Dzp,n5Ring,VR1_Dzi,GATS2p,SP-1,RDF20e,SssPH,nF4HeteroRing,Au,AATSC0c,ETA_Beta_ns_d,ETA_dPsi_B,Vu,VP-3,maxsssSnH,VR3_Dt,piPC4,nsAsH2,nN,SM1_Dzm,minHaaCH,RDF90v,AVP-2,ATSC1c,SpMax3_Bhv,TDB6m,n10Ring,RDF65u,WTPT-5,VC-4,SddssS,SpMax4_Bhp,VR3_Dzm,maxsssP,CIC5,Si,AATSC2i,GRAV-4,nT11Ring,RDF55s,RDF20m,nHBint5,GGI3,AATSC6c,SHBint2,geomDiameter,AATS7e,ATSC8c,ATS7s,AATSC6m,AATSC6v,minssBe,MATS5p,maxHsOH,SpAD_Dzm,nP,MDEO-22,RDF55u,AATS4s,SM1_Dzs,SpMax7_Bhe,nssO,SHBint10,SHBint4,minsssN,SpMax5_Bhe,minHssNH,RDF40u,maxddssSe,TDB6i,RDF145s,ETA_AlphaP,SsI,MATS1s,MDEC-13,RDF80e,apol,maxddC,GATS4m,ATSC6p,MPC7,minHBint5,SpMAD_Dzv,ASP-1,ETA_Epsilon_3,L3m,GATS3m,ETA_Eta_R_L,MATS2e,maxHdCH2,Kier1,Spe,SpMax_Dzv,SpMax_DzZ,nsssCH,RDF120m,TDB8i,maxHCHnX,nT10Ring,SRW2,RDF15p,PNSA-2,ATSC0i,ETA_Epsilon_2,SpMax4_Bhi,SssSnH2,L2s,TDB6p,TDB1m,TDB1r,SIC0,SpMax8_Bhp,L3s,maxdS,GGI10,SpMax2_Bhp,nsGeH3,minddsN,RDF50v,AATS0m,SdssSe,AATSC0v,AATS0e,RDF115i,L3u,PPSA-3,RDF130s,VPC-5,RDF135i,RDF25s,ATS8e,MPC6,MATS1e,RDF140s,piPC10,MATS6v,minHBint9,RDF85i,minaaCH,MWC9,MAXDN2,TopoPSA,SpAD_DzZ,RDF150i,maxsssCH,SpMin1_Bhi,VR2_Dzi,nssssSn,ETA_EtaP_B_RC,MATS5i,ATS7p,AATSC3p,AATSC5p,ATSC4e,Mi,ATS6p,RDF115m,ATS4p,TDB5v,ntN,GGI5,ATS2v,BIC3,nBonds2,SpMax8_Bhe,ATSC8p,TDB6u,RDF105p,SpMin6_Bhs,GATS6p,naAromAtom,JGI4,maxaasN,nHsOH,TDB7i,nddsP,MLFER_A,TDB10m,piPC3,RDF140p,RDF10m,ETA_dAlpha_A,C2SP1,Av,C3SP3,AATSC1i,MATS6c,PNSA-3,ATSC5p,nO,maxssBH,RDF20u,RDF75e,VR2_Dzm,minHdNH,nCl,RDF65v,RDF35v,GATS5p,SM1_DzZ,RNCG,BCUTw-1l,minsCH3,AATSC0p,VR3_Dzp,MATS3v,RDF115p,VR1_D,SpMin4_Bhi,maxssGeH2,AATSC7i,ZMIC5,RDF105u,ATS8v,L3p,maxHBint8,nssNH2p,minHssNH2p,maxssS,SHsssNHp,RDF70s,RDF120u,ATSC5v,AATSC7e,AATSC4e,minsAsH2,TDB10s,maxHsssNHp,nssssssS,GATS1i,RDF50e,ATS8m,TDB5i,RDF85e,ETA_dBeta,MATS7s,SsGeH3,MWC6,SpMin1_Bhs,maxHdNH,RDF140m,SRW7,L1i,ATSC1s,WPSA-3,ATS1s,maxsSnH3,Vi,ETA_BetaP_s,ATS1m,nHsssNHp,AATSC1e,RDF115v,RDF10p,GATS1v,maxsssssAs,JGT,L3v,minsssGeH,E3s,nssssssSe,MATS4i,SpMin1_Bhm,SsssAs,maxssAsH,ETA_Shape_P,VE3_DzZ,Ti,VE1_Dt,ATS2i,E2e,RDF60e,SHsNH3p,Dv,SHBint3,ATSC8e,GATS7p,maxHaaNH,AATSC1c,RDF95p,AATSC1m,MATS2m,nHBd,nAtom,mindS,SpAbs_Dze,maxssPbH2,TDB3i,maxHdsCH,SpMAD_Dt,MOMI-XZ,RDF25i,WPSA-2,mintsC,RDF110p,RDF110i,CIC0,nFG12HeteroRing,TDB9p,MATS1c,AATSC3s,RDF25m,nsI,SpMin8_Bhm,BIC2,RDF65m,VP-5,RDF145m,SpMAD_DzZ,SwHBa,VCH-3,minsBr,RDF45e,topoDiameter,MATS1v,VC-6,TDB2s,ATSC5c,VCH-4,Mpe,L3i,minHBint2,nsBH2,SpDiam_Dt,nssBH,AATSC0e,ETA_EtaP_B,SdNH,nssssBm,SdCH2,nRotB,GATS5m,fragC,RDF100m,MATS2p,maxHBint2,HybRatio,SpMax6_Bhs,AATS0s,GATS6v,RDF70u,ETA_Alpha,RDF130p,MATS8m,VE2_Dzp,ATS1p,SHCsats,SpMax3_Bhp,TDB3u,AATSC5m,FNSA-1,TDB8v,MPC9,AATS2s,RDF90u,TDB4r,GATS3i,nHdsCH,nF6HeteroRing,ATS6e,ATSC1p,SddsAs,nBondsS2,SHCHnX,nssssC,TDB3p,TDB4i,RDF60p,ATS8i,nX,AATSC2m,MLFER_S,nHBint10,GATS7m,P2m,SIC4,SpMin5_Bhs,ATS0s,nF4Ring,SpMax8_Bhi,CIC2,SssssBm,RDF30e,MATS2v,nsssB,mindNH,ATSC6m,ATS1e,RDF30u,nT8HeteroRing,SIC3,RDF60s,naOm,GATS4v,MATS7c,AATSC7c,GATS5c,maxsOm,SPC-5,Dm,TDB1v,MATS7e,GATS6s,SssssPb,ATSC1v,SHAvin,StsC,GATS3p,MDEO-11,nssPbH2,TDB7m,ZMIC3,SHtCH,RDF140u,Di,ATSC5m,BIC1,AATSC4c,maxdCH2,MATS6e,ATSC0e,RDF60u,ATSC0v,MIC1,AATSC0m,RDF145e,SssAsH,ATSC4m,ATS3e,nssCH2,minddsAs,L2p,mindsssP,VR3_Dze,AATS7i,nHmisc,AATSC5e,piPC7,StCH,VR2_Dze,EE_Dzi,ATSC6e,ETA_Eta_F_L,RDF150v,AATS4p,mindO,SssssC,RDF135v,Vs,minaasN,SpMin2_Bhi,Sse,SpMax1_Bhp,SpMax_Dze,TDB2u,StN,P1i,maxdSe,maxwHBd,nddsN,GATS1c,nF7HeteroRing,SP-7,SpAbs_Dzs,AATS8p,ATS4s,ATSC6i,minddssS,maxHssNH2p,nG12Ring,Dp,GATS5v,RDF100p,RDF155p,AATS6v,AVP-6,SRW5,RDF155m,SpMax_Dzm,SpMax2_Bhi,Kier3,TDB2v,THSA,MWC7,SpMin6_Bhp,minssBH,ATS2e,SpMin2_Bhe,nT7HeteroRing,bpol,SpMin3_Bhm,BCUTc-1h,naaS,RDF135e,RDF95m,EE_Dzv,Vp,ATSC1m,C1SP3,P2u,RDF155e,E1u,SdO,VAdjMat,maxsssssP,TIC2,GATS8i,n4Ring,n6Ring,AATS2m,Kv,minsssSiH,AATS2i,AATSC2s,De,n3Ring,SHdsCH,TDB3m,GATS3s,nsssSnH,RDF45i,maxHBint5,MATS4v,GATS4s,E3m,AATSC3m,RDF90p,VR1_Dzv,maxsAsH2,WNSA-2,maxHBint3,SM1_Dzi,RDF70m,ndO,nBondsD,SpMin6_Bhv,nAromBond,maxHssNH,maxsSeH,SpAD_Dzs,maxaaNH,SpMax1_Bhs,nsCl,ATS0p,RDF35u,minssGeH2,minwHBd,SddssSe,Ap,ETA_Beta_s,TIC4,MDEC-34,n6HeteroRing,SpMin2_Bhv,SpDiam_Dzp,Du,TIC0,P1s,maxsssSiH,VR2_D,n12HeteroRing,RDF120e,Vv,RDF55e,RDF115s,SssssssS,Tv,geomRadius,RDF10s,ATSC0p,nFHeteroRing,RDF105v,RDF150p,RDF85p,JGI8,minHBint8,SpMax_Dzp,L2v,GGI1,AATSC6i,RDF20s,WPATH,maxsssAs,Sare,L1m,RDF110s,SddsN,RDF45s,RDF25p,minaaaC,JGI10,SpMin3_Bhs,nHssNH,VR3_DzZ,nBondsM,SdsN,ATSC5e,maxaaN,SssssBem,MATS3m,nsssssP,RDF25e,minssNH,SpAbs_Dzv,RDF95u,SdsCH,ATS0m,minsOm,ETA_BetaP,GRAVH-1,minsOH,nddssS,n3HeteroRing,SaaO,MDEC-12,nT5Ring,ndssC,maxHBint4,hmin,SHaaCH,maxaaO,maxHsNH2,ATS3p,ATS5e,nHBAcc,SssPbH2,ATSC7s,ATSC5s,SsLi,RDF155u,RDF65p,RDF135s,nFG12Ring,RDF115e,SpMin7_Bhs,SdsssP,TDB9m,TDB9i,SpMin7_Bhm,VE2_Dt,CIC4,TPC,SssssssSe,VE1_Dzv,SCH-3,ATS3s,RDF75v,SsCl,n11HeteroRing,MATS4p,MDEC-44,EE_DzZ,P2v,minssssSn,VE2_Dzv,maxHAvin,maxHBint6,AATSC3v,TDB8u,L1p,RDF110m,E1m,TDB5m,AATS5i,SRW3,SHBint5,RDF100u,RDF50p,Ae,TDB7e,XLogP,GATS1p,SpMax1_Bhi,MDEN-11,ATSC8s,maxsBr,VE3_D,nT7Ring,L1v,E3e,SaasN,MPC2,SaaCH,nsssAs,RDF150u,TDB8m,minssPH,nS,SaaN,TDB5r,MDEN-23,MATS2c,nF6Ring,TDB1u,ETA_Eta_F,AATS7p,VE3_Dze,MDEC-33,SpAD_D,VABC,SpMax2_Bhs,RDF45u,minssSe,L2i,ndS,TDB7p,JGI9,RDF95i,ATS5v,RDF85m,nT9Ring,minssNH2p,VR1_Dzm,EE_Dze,SdssC,maxaaS,RHSA,MOMI-XY,RDF40p,ATS1v,naasN,ATSC0c,SaaSe,naaN,ASP-0,VC-5,maxdssC,SpMin3_Bhe,MATS3c,RDF85u,SssSe,AATSC7s,SpMin4_Bhe,Te,maxsssB,ASP-4,RDF130v,MATS6i,MIC2,ATSC4s,nHdCH2,VR3_D,MATS1i,nTHeteroRing,Ds,AATSC2e,PNSA-1,nssS,TDB3s,GATS1s,SpMax5_Bhs,GRAV-2,MDEC-22,SC-6,minSm,ETA_Epsilon_1,ATSC8m,AVP-3,ETA_BetaP_ns,RDF125e,AATSC4s,nHeteroRing,AATS0p,VE2_Dzs,n5HeteroRing,RDF70e,SpMax5_Bhi,RDF50u,minssssssSe,ATSC3i,IC3,MLFER_BH,AATS4v,n7HeteroRing,GATS3c,TDB7v,FNSA-3,SHother,ATSC6c,GGI6,SHsNH2,VR3_Dzv,nHCsatu,AATSC7p,GATS3v,maxtCH,WNSA-1,SpMax_Dzs,nsssGeH,GATS7i,GRAV-1,AATS1e,RDF125p,maxHaaCH,maxsssN,minaaO,AATS2p,mindssSe,VE3_Dt,BCUTp-1h,TDB9r,minsPbH3,RDF45p,RDF125s,SpMin3_Bhv,DELS,PPSA-1,EE_Dzs,minssssNp,SPC-4,Tu,Ve,nssSnH2,SRW6,SssssSi,SP-3,ATS1i,maxHtCH,ATS4v,RDF150e,nTG12Ring,nF9HeteroRing,GRAVH-3,MDEO-12,TDB2e,MATS5c,minsLi,SpAD_Dzp,McGowan_Volume,ETA_EtaP_L,AATSC6s,RDF55m,maxddssS,nHBAcc3,TDB4p,Km,RDF80s,gmax,ASP-7,SssO,RDF40m,TDB2r,nsOH,RDF100s,L2e,nsssN,IC0,LOBMIN,SpAbs_Dzp,minHsssNHp,minsCl,ASP-5,RDF60i,TDB7r,MWC4,AATS1p,L1e,ATSC2e,Ts,MATS8p,SpMax7_Bhi,MATS8v,SssCH2,SsssssP,nssBe,LipoaffinityIndex,AVP-5,nF8HeteroRing,gmin,GATS3e,E2s,VE3_Dzm,sumI,maxsPbH3,SaOm,SsOm,maxssssGe,maxHBd,RDF75u,nT9HeteroRing,maxdsN,ATSC1e,RDF120p,SpMin2_Bhs,nF,RDF135u,maxsssGeH,nT6Ring,SHCsatu,GATS6c,ndCH2,maxsBH2,E2i,FPSA-2,ATS6m,BIC5,TDB1e,AATSC5i,maxHmisc,GATS7s,AVP-7,MLFER_E,n7Ring,SpMax3_Bhi,E1i,minsssB,nssssGe,VE1_Dzs,ntsC,minHmisc,MATS3s,minssssSi,AATSC8v,ETA_Eta_B_RC,nsPH2,SpMin7_Bhi,SddC,MWC5,SC-5,naasC,TDB8s,SsSnH3,nT10HeteroRing,maxdNH,ATSC4p,nddsAs,Mse,ATS7m,RDF50m,TDB1s,SsssN,ATS4i,MLFER_BO,AATS5v,MATS3i,MIC3,ATS5s,SpAD_Dze,SsSiH3,ATSC5i,nH,RDF140i,nHAvin,MATS8i,MDEN-22,piPC9,SpMax5_Bhv,SSm,ATS6v,TDB2m,P1p,RDF10u,maxsSH,RDF30s,minsSiH3,VE3_Dzp,nsssPbH,L3e,mindsssAs,RDF80u,TIC1,ATSC3c,ASP-3,ATSC6s,SpAD_Dzi,RDF75s,RDF120s,P2p,AATSC3i,maxssssSn,ETA_Shape_X,SpMax1_Bhe,GATS4c,SpMax3_Bhm,SsCH3,RDF110v,nF11HeteroRing,ATS4m,MATS6m,VCH-6,SpAbs_Dzm,MDEC-24,maxsssPbH,ATSC7c,maxsOH,maxssssSi,RDF140v,SsBr,minHBint10,minssssGe,minssssPb,VR1_Dt,minHBint4,n9Ring,mindsCH,EE_Dt,nHBint9,minHBa,minssssBem,ETA_Psi_1,VP-0,VE3_Dzs,AATS3i,AATSC5v,SsSeH,TDB4u,maxdsCH,nT4Ring,SHBint7,maxHBint9,ETA_dAlpha_B,SpMin4_Bhm,SHBd,RDF10e,SpMax4_Bhv,SP-2,AATS1m,maxHCsats,ETA_Beta_ns,AATSC6p,nsSeH,nF10HeteroRing,maxssSiH2,AATSC8s,FNSA-2,SpDiam_Dzm,RDF40v,GATS7c,SpMin7_Bhv,minsF,ZMIC1,MATS5v,DPSA-2,MPC5,ndNH,minsssAs,ndsssP,SM1_Dzv,ETA_dEpsilon_A,E2m,nHBint2,SpMAD_D,Mp,SCH-4,ETA_Eta_L,maxHother,minwHBa,SpMax4_Bhe,RDF130i,maxaaaC,E3v,GATS1m,SsBH2,nF11Ring,TDB8r,AATSC3e,VPC-4,P2i,nSm,LipinskiFailures,RDF140e,nBonds,Ke,RDF135p,TDB2p,SpMax7_Bhp,TDB1i,GATS2s,SpMax6_Bhp,AATS3m,ATSC2m,maxssssC,SpMin6_Bhi,VP-4,nwHBd,RDF40e,TDB3v,GATS2v,BCUTw-1h,RDF45v,GATS4e,piPC2,AATS5m,AATS0i,minssSiH2 +UMLKV0001,L,PROPANE,C3H8,Normal 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+UMLKV0056,L,CYCLOPROPANE,C3H6,Naphthene - major structure is saturated 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+UMLKV0057,L,CYCLOBUTANE,C4H8,Naphthene - major structure is saturated 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+UMLKV0058,L,CYCLOPENTANE,C5H10,Naphthene - major structure is saturated 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+UMLKV0059,L,METHYLCYCLOPENTANE,C6H12,Naphthene - major structure is saturated 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+UMLKV0060,L,ETHYLCYCLOPENTANE,C7H14,Naphthene - major structure is saturated 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+UMLKV0062,L,"TRANS-1,2-DIMETHYLCYCLOPENTANE",C7H14,Naphthene - major structure is saturated 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+UMLKV0063,L,N-PROPYLCYCLOPENTANE,C8H16,Naphthene - major structure is saturated 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+UMLKV0064,L,CYCLOHEXANE,C6H12,Naphthene - major structure is saturated 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+UMLKV0065,L,METHYLCYCLOHEXANE,C7H14,Naphthene - major structure is saturated 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+UMLKV0067,L,"1,1-DIMETHYLCYCLOHEXANE",C8H16,Naphthene - major structure is saturated 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+UMLKV0070,L,"CIS-I,3-DIMETMYLCYCLOHEXANE",C8H16,Naphthene - major structure is saturated 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+UMLKV0071,L,"TRANS-1,3-DIMETHYLCYCLOHEXANE",C8H16,Naphthene - major structure is saturated 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+UMLKV0073,L,"TRANS-1,4-DIMETHYLCYCLOHEXANE",C8H16,Naphthene - major structure is saturated 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+UMLKV0074,L,N-PROPYLCYCLOHEXANE,C9H18,Naphthene - major structure is saturated 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+UMLKV0075,L,N-BUTYLCYCLOHEXANE,C10H20,Naphthene - major structure is saturated 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+UMLKV0076,L,CYCLOHEPTANE,C7H14,Naphthene - major structure is saturated 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+UMLKV0077,L,BICYCLOHEXYL,C12H22,Naphthene - major structure is saturated 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+UMLKV0078,L,CIS-DECAHYDRONAPHTHALENE,C10H18,Naphthene - major structure is saturated 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+UMLKV0079,L,TRANS-DECAHYDRONAPHTHALENE,C10H18,Naphthene - major structure is saturated 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+UMLKV0080,L,CIS-2-BUTENE,C4H8,Olefin (alkene) with single C=C double bond,butenes,624-64-6,62695,CC=CC,0.271,0,0,0.375080381,-2.066897606,-2.429738973,0,0.399277246,0,0,0,0.149506433,-3.47E-04,0,0,0,-0.166666667,0,0,0,0,0.111111111,0,0.333317776,0.408619724,0,0,0,0.206265923,-14.14020248,0.5,0,0,0,0,1.79248125,0,0,0,6.810616392,-3.644608459,45.23192406,-0.05591246,327.1732999,2,0,0,0,0.095511473,1.50859,0,0,0,0,1.728563216,6.810616392,0.41429,0,0.7881291,0,12.1367622,1,0,0,0,0,2.895090214,0.270913902,10.32455532,9.00E-214,2.67E-64,0,5.94935414,0.083923071,0,1.4,0,3.98E-215,0,0,1.5,0.943918427,0.207926834,0.650704486,0,0,1.145833333,0,0,-3.644608459,0,0,2.020893764,66.22563017,0,0,0,0,0,0,20.514139,0,0,0,0.003521703,9.031579168,6,0,0.943918427,144.2585313,0,0,0,0,2.95465,0,0,0,4.192582404,0,2.712226803,-0.25,6.96942625,0,0,198.9494215,0,2.158996455,5.509388337,0,0,0,0,0,2,0,0,0.5,-0.013175556,0.5,0,0,-0.666666667,4.671883355,0,-14.14020248,1,0,4,0.92,-125.0707852,0,0,0,0,0,4,0,0.5,0.149633604,0,161.8947969,0,2,0,3.250018008,1.78E-15,0,0,14,3.03419055,6.420487859,0,0,1.204479793,0.270913902,1.207644823,0.083923071,0,0.513942601,0,0,0,0,0,169.0200999,83.909776,0,-0.15625,1,-0.040663607,0,0,0,0,-8.33805235,0,2,0,0.083923071,0,0,0.139471473,0.5,0,0.650023926,0,0,0,0,-0.303717372,0,7.38E-04,10,145.9421318,0,4.397040433,8.385164807,0,2.5,0.333333333,0,0.104477258,0,2.708050201,1.11E-16,0,0,0,12.1367622,0,0,0,2.096291202,0,0,-0.25,0.5,1.81387024,0,0,8.385164807,0,0,0,0,4.088401847,3.03419055,0,15.79950001,1.9,0,0.52083,0.270913902,21.7836,0.186579414,0,6.73287657,0,2.1250923,0,0.71517331,0,14.03622501,0,1.361654167,0.998495618,0,0,-150.0849423,2,0.943918427,0,0,83.016576,0,0,0,0,3.414213562,0,0.917167715,0,97.43725273,0,2.666666667,6.561576,0,0,1.376366662,1.553819833,0,0.001594823,0,0.615385291,0,1.488033872,0,0,0,0,0,0,0,1664.258868,21.509775,300.1765488,0.444612905,19.38092053,0,0,0,0,0,6.88E-129,0,0,3,0.412165835,6.810616392,4.001516144,0,7.031563111,0,0,0,0.008036186,0,0,7.194217964,0,0,6.810616392,0,0,0,0,0,142.2318814,1.03125,0,3.557382443,0,1.31E-24,4.966579476,4.44E-16,0,0,0,0,0,0.4452582,0,3.03419055,0,8.385164807,0,0,0,0,-9.096057109,0,0,17.01377101,0,0.786375036,0,0.925596551,0,-0.125,0,0.43355222,0,1.207644823,0,1.609437912,3.151076326,0,4.44E-16,0,1.717830086,1.11E-16,0,0.083923071,1.78E-15,6.871320344,0,0,0,0,0,0,0.270913902,2.096291202,0,0,0,0.666666667,0,0,0,-67.25889389,0,4.855901462,0.204931531,0,121.1612463,0,2.078738941,0,0,0.164472647,4.44E-16,-0.559124603,0,2.708050201,1.79248125,0,-0.181818182,0,0,5.16227766,0,0.400710147,2,2.113086648,0,0,0,0,4.44E-16,0,0,0,0,0.503912516,0,-0.15625,0,-0.037274974,0,0.789771135,0.16605,-9.75E-04,1.145833333,0.897873848,9.249976069,0,0,0,6.810616392,0,0,0,0,0,0,0,0,133.7661618,0,8.23E-213,0,0,0.732797261,56.06260026,0.647336307,0,0,0,0,20.218,2.073964709,0,0,0,0,0,0,1.207644823,0,0,5.993961427,9.144576,0,0,0,0,248.233273,0,0.60182869,4.64E-322,0.495482679,0,2.096291202,4.692177903,0,0,0.684954167,0.031655173,0,2.584509236,0.147843729,0,0,10,1.690101937,0.203810265,2.076783052,0.624663305,0,0,0,0.21783,0,0.359722222,0,2.454289543,2,1.08777252,0.399277246,4.223212742,2,1.46874977,0,0.270913902,0,-0.555555556,7.51E-65,0.166666667,0,0,0.399277246,1.49E-128,0,0,0.333333333,2.545454545,0.256152145,-0.670949523,0,0,4,0.379823824,0,-0.017541671,0,0,0,0,0,0,0.628719114,9.564E-320,322.8426907,4.223212742,4.44E-16,0.083923071,3.390710197,1558.996044,0,0.14219092,-0.181285491,0,0,2.24378896,0,1.36E-23,0,0.674790175,1.79248125,0,14.85638414,6.718464,0,0,0,0,0,0,2.64365993,0,0,0,0,4,-2.10E-04,0.5,5.93517072,0,0,0,0,1942.737562,1.79248125,0,0,2.08333,16.26866977,0.5,0,0,2.074573538,0,-6.725889389,1.0454E-320,0,0,0.943918427,0,2.833213344,0.083923071,0,1.11E-16,0,14.20150417,0,0,2.096291202,1.37E-127,0,28.13246002,1986.518641,8.576491223,0,0,0.290277778,2.188357297,2.397895273,4.38E-64,4.553876892,0,0,0,34,9.00395147,0,1.968472195,0,0,0,0.05000434,1.920563716,3.375863576,80.36325517,1.11E-16,0,0.00162131,0,0,1.145833333,0,0.023478484,0,-0.25,0,0,1.03125,0,0,0.01905,0.222222222,26.11660314,32.62419916,3.403350418,0,3.416060273,3.583955303,0.943918427,0,0.840373755,4.81E-321,0,0,0,12.1367622,415.695506,0,0,0,5.187385806,0,0.788675135,0,0,0,2.077158836,3.373541919,0.420714879,0,0,0,0,0.622827414,0,0,1.3468,1.6875,0,0,0.5,5.17311654,0,0,2.073735919,0,0,0,1.982561452,0.222222222,1.71,0,0.7,0.68219365,0,3.190850499,0,6.146329258,0,-0.04040404,0.111111111,0,0,0,0.03221677,0,6.167311215,0,2646.198302,0,0,-150.0849423,0,2,0,0,0,0.359722222,0,0,0.5,-0.166666667,0,0,0,0,2,0.290277778,0,0,0,12.1367622,0,6.108035837,0.496011291,0,0,0,0,0.421285106,0,0.359722222,0,0,0,5.16227766,3.03419055,4.855901462,0,0.651250934,1,0.998495618,0,0,0,0.37064608,0.399277246,1.214869486,2.593717566,0.5,6.918048,-12.50707852,2,2,0,0.666666667,0.028908188,0,0,0,-0.181818182,2.096291202,0,12.1367622,1.145833333,1.914213562,1.491772141,0,0,3.285698183,0.002657808,0,0,8.189076805,0.333333333,0,0.853777642,0,0,0,1.78E-15,0,0,0.333333333,-0.001085686,1.91709112,0,0,3.00E-64,0,0,0,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+UMLKV0081,L,TRANS-2-BUTENE,C4H8,Olefin (alkene) with single C=C double 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+UMLKV0082,L,ISOBUTENE,C4H8,Olefin (alkene) with single C=C double 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+UMLKV0083,L,1-HEXENE,C6H12,Olefin (alkene) with single C=C double 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+UMLKV0084,L,CIS-2-HEXENE,C6H12,Olefin (alkene) with single C=C double 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+UMLKV0085,L,TRANS-2-HEXENE,C6H12,Olefin (alkene) with single C=C double 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+UMLKV0086,L,2-METHYL-1-PENTENE,C6H12,Olefin (alkene) with single C=C double 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+UMLKV0087,L,4-METHYL-1-PENTENE,C6H12,Olefin (alkene) with single C=C double 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+UMLKV0088,L,2-METHYL-2-PENTENE,C6H12,Olefin (alkene) with single C=C double 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+UMLKV0089,L,CIS-4-METHYL-2-PENTENE,C6H12,Olefin (alkene) with single C=C double 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+UMLKV0090,L,TRANS-4-METHYL-2-PENTENE,C6H12,Olefin (alkene) with single C=C double 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+UMLKV0091,L,2-ETHYL-1-BUTENE,C6H12,Olefin (alkene) with single C=C double 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+UMLKV0092,L,"2,3-DIMETHYL-1-BUTENE",C6H12,Olefin (alkene) with single C=C double bond,hexenes,563-78-0,11249,CC(C)C(=C)C,0.3473,0,0,0.442533406,-1.372272068,-2.429738973,0,0.399277246,0,0,0,0.359392863,-5.94E-04,0,0,0,0.1,0,0,0,0,0.148148148,0,0.40285226,0.536701087,0,0,0.666666667,0.397299383,-1.586789786,0.414672312,0,0,0,0,2.06773783,0,0,0,13.55116877,3.644608459,63.60704164,-0.063899955,328.0337974,1,0,0,0,0.761471008,2.14469,0,0,0,0,1.83436842,13.55116877,0.42,0,0.535703136,0,14.2004966,4,0,0,0,0,3.11439833,0.270913902,20,4.38E-179,4.51E-46,0,6.19515658,0.083923071,0,1.238095238,0,1.93E-180,0,0,1.5,0.119164066,1.123496646,1.790152763,0,3.75462963,0.991666667,0,0,-14.57843384,0,0,2.5,99.63148233,0,0,0,0,0,0,21.45371574,0,0,0,0.319238401,12.4050132,23.60451251,0,0.943918427,216.0126056,0,0,0,0,6.13075,0,1.259259259,0,9.153312212,0,3.556405417,-0.285714286,7.096941647,0,0,205.5543474,0,1.888998766,7.626082758,0,0,0,0,0,0,0,0,0.5,-0.068512889,1.311361806,0,0,2,4.671883355,0,-1.586789786,1,0,6,0.92,-650.3680833,0,0,0,0,0,6,0,0.504130691,0.35843237,0,161.8947969,0,2.141203704,0,6.330800638,3.55E-15,0,0,24,2.539388607,8.006534847,0,0,1.360737634,0.270913902,1.207644823,0.502978359,0,0.513942601,0,0,0,0,0,168.2630736,125.864664,0,-0.382352941,1,-0.026311746,0,0,0,0,5.00283141,0,3,0,0.083923071,0,0,0.314480909,0.5,0,0.564432258,0,0,0,0,-0.347105568,0,8.91E-04,16,145.3789619,0,12.53519338,18.30662442,0,3.5,0.333333333,0,1.001341106,0,3.295836866,0.011838373,0,0,0,15.23633164,0,0,0,4.517794728,0,0,-0.36,0.5,2.98183824,2.166666667,0,18.30662442,0.363194444,0,0.675925926,0,6.009102775,2.366749433,0,23.69925001,2.12,1,0.81018,0.270913902,28.697,0.273572633,0,6.73287657,0,1.14111035,0,0.82650013,0,12.20376315,0,2.358563195,1.634209689,0,0,150.0849423,0,0.960747317,0,0,290.957184,0,0,0.33333,0,5.154700538,0,1.348041605,0,136.3014372,0,5.555555556,6.825648,0,0,1.504295285,1.683492613,0,-0.022327019,0,0.788460335,0,2.296929064,0,0,0,0,0,0,0,5547.529561,50.79398752,282.1199174,0.444612905,36.76914939,0,0,0,0,0,1.92E-102,0,0,2.222222222,2.761458946,20.7392081,13.33838715,0,7.0691528,0,0,0,0.927013719,0,0,10.79132695,0,0,13.55116877,0,0,0,0,0,251.2532682,1.113095238,5.55E-17,7.576281903,0,1.45E-14,5.799201109,0.071030235,0,0,0,0,0,8.692788987,0,2.539388607,0,18.30662442,0,0,0,0,-5.885684011,0,0,21.14645342,0,2.225633185,0,1.192598261,0,-0.25,0,0.392704611,0,1.207644823,0,1.945910149,12.54970997,0,0.071030235,0,1.75394098,0.011838373,0,0.083923071,3.55E-15,10.52364588,0,0,0,0,0,0,0.499309956,3.051104071,0,0,0,2.001053209,0,0,0.363194444,-349.7462482,0,4.248636837,0.146648919,0,148.6083828,0,3.794324537,0,0,0.631337262,0.071030235,-2.907447934,0,3.555348061,2.821888196,0,-0.117647059,0,0.657407407,10,0,3.525050131,4,2.553090588,0,0,0,0,0.071030235,0,0,0,0,1.321623254,0,-0.382352941,0,0.022364984,0,0.536438406,0.0874,1.40E-04,0.991666667,0.586328645,5.75115153,0,0,0,13.55116877,0,0,0,0,0,0,0,0,174.0059049,0,4.01E-178,0,0,0.362137934,84.09390038,0.555602694,0,0,0,0,29.382,3.78487831,0,0,0,0,0,0,0.288976647,0.2,0,7.917536354,30.48192,0,0,0,0,873.72298,0,4.385983804,4.00E-279,0.441302889,0,3.051104071,2.309852212,0,0,0.342747292,0.887228299,0,2.882741093,0.218029459,0,0,22,1.800743558,2.161525489,3.790454625,1.058262671,0,0,0,0.21161,0,0.363194444,0,3.320545567,2,2.5,1.478828883,9.153577608,2,0.90413532,0,0.359699224,0.49279928,-1.111111111,1.27E-46,0.4,0,0,0.263743778,4.18E-102,0,0,2.289428485,2.424836601,0.220218789,0.670949523,0,0,4,0.565612857,0,0.004195443,0,0,0,0,0,0,2.708672375,8.29E-277,484.264036,9.153577608,0.071030235,1.311576857,3.54688642,4634.248866,0,0.342737207,-0.171717965,0,0,2.704236987,0,1.52E-13,0,0.338141578,1.348036806,0,110.9087908,6.718464,0,0,0,0,0,0,2.925735049,0,0,0,0,6,0.27128,0.5,6.888185654,0,0,0,0,2914.106344,2.102187171,0,0,4.86109,22.65514766,0.36,0,0,2.641684835,0,-7.68673073,9.06E-278,0,0,0.943918427,0,3.761200116,0.377869599,0,0.011838373,0,15.1849632,0,0,3.051104071,3.82E-101,0,26.05642596,2979.777961,14.56155281,0,0,0.290277778,5.173497686,3.135494216,7.39E-46,6.244166901,0,0,0,55.33333333,1.568909946,0,9.247626605,0,0,0,-0.252838951,1.859557443,8.860331532,90.44288548,0.011838373,0,0.146969964,0,0,0.991666667,0,0.024351322,0.75462963,-0.285714286,0,0,1.113095238,0,0,0.01333,0.888888889,25.357621,28.54431364,2.675181866,0,3.567872114,4.229990343,0.943918427,0,0.559629155,4.17E-278,0,0,0,15.23633164,1045.244598,0,0,0,7.220373837,0,0.797409508,0,0,0,3.791198148,2.655173429,0.569813036,0,0,0,0,0.57323768,0,0,1.7268,2.137254902,0,0,0.5,10.00010414,0,0,3.784425651,0,0,0,2.082131488,0.308641975,2.41,0,0.7,0.341269799,0,7.033877162,0,8.605753368,0,-0.137254902,0.111111111,0,0,0,2.92041421,9.25E-18,9.250966823,0,5291.624482,0,0,-600.3397692,0,4,0,0,0,0,3,0,0.5,0.216,0,0.657407407,0.243402778,0,2,0.290277778,0,0,0,15.23633164,0,11.34156519,0.459385813,0,0,0,0,0.38446819,0,0.363194444,0,0,0,10,2.539388607,4.248636837,0,0.56323635,4,1.591966161,1,0,0,3.673719782,0.399277246,1.214869486,3.200002604,0.676723969,6.927552,-14.29380403,3.75462963,2,0,0.8,1.468314618,0.75462963,0,0,-0.1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+UMLKV0093,L,1-HEPTENE,C7H14,Olefin (alkene) with single C=C double 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+UMLKV0094,L,CIS-2-HEPTENE,C7H14,Olefin (alkene) with single C=C double 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+UMLKV0095,L,CIS-3-HEPTENE,C7H14,Olefin (alkene) with single C=C double 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+UMLKV0096,L,1-OCTENE,C8H16,Olefin (alkene) with single C=C double 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+UMLKV0097,L,TRANS-3-OCTENE,C8H16,Olefin (alkene) with single C=C double 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+UMLKV0098,L,TRANS-4-OCTENE,C8H16,Olefin (alkene) with single C=C double 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+UMLKV0099,L,2-ETHYL-1-HEXENE,C8H16,Olefin (alkene) with single C=C double 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+UMLKV0100,L,"2,4,4-TRIMETHYL-1-PENTENE",C8H16,Olefin (alkene) with single C=C double 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+UMLKV0101,L,"2,4,4-TRIMETHYL-2-PENTENE",C8H16,Olefin (alkene) with single C=C double 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+UMLKV0102,L,1-NONENE,C9H18,Olefin (alkene) with single C=C double 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+UMLKV0103,L,1-DECENE,C10H20,Olefin (alkene) with single C=C double 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2,0 +UMLKV0104,L,1-UNDECENE,C11H22,Olefin (alkene) with single C=C double 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+UMLKV0105,L,1-DODECENE,C12H24,Olefin (alkene) with single C=C double 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+UMLKV0106,L,1-TRIDECENE,C13H26,Olefin (alkene) with single C=C double 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+UMLKV0107,L,1-TETRADECENE,C14H28,Olefin (alkene) with single C=C double 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04,2.032488319,3.272942385,0.128202347,0,0.181408831,1.5,0,0,1.813023061,-4.84E-05,0,0.029337006,0,2,7.324513291,13,0.928229244,2.544136193,2.801026792,2.329868902,175.2758678,0.945585073,2.615606142,20.3564106,-524.6193723,0,0.74448003,1.776112002,0,5.760525615,344.6999178,1.436126374,12.21012053,0.550724157,0.947478992,2.63905733,19.6491121,165.54322,0 +UMLKV0108,L,1-HEXADECENE,C16H32,Olefin (alkene) with single C=C double 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+UMLKV0109,L,1-OCTADECENE,C18H36,Olefin (alkene) with single C=C double 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+UMLKV0110,L,1-EICOSENE,C20H40,Olefin (alkene) with single C=C double 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+UMLKV0111,L,PROPADIENE,C3H4,Diolefin - has two C=C double bonds,,463-49-0,10037,C=C=C,0.228,0,0,6.90E+31,-2.20863731,-1.785114347,0,0,0,0,0,0.166637464,-0.004948398,0,0,0,-0.166666667,0,0,0,0,0,0,8.34E+32,0.571428571,0,0,0,0.211221223,-10.5382088,0.707106781,0,0,0,0,1.428571429,0,0,0,2.366025404,-1.561975054,33.89759936,0.18485344,326.772349,2,0,0,0,0.352941176,0.88349,0,0,0,0,1.603450686,2.366025404,0.40909,0,0.830740759,0,2000000,0,0,0,0,0,2.386450742,0,5.464101615,0,1.27E-241,0,3.922049776,2.028500884,0,1.833333333,0,0,0,0,1.166666667,0.96261664,0.087445969,0.496531,0,3.125,1,0,0,4.016507281,0,0,0.534932485,31.25643738,0,0,0,0,0,0,23.36423905,0,0,0,3.99E-81,1.845382679,0,0,3.440301156,24.91479324,0,0,0,0,1.91421,0,0,0,1.366025404,0,1.867049017,0.75,7.117632,0,0,217.6633782,0,0,4.17438727,0,0,0,0,0,0,0,0,0,-0.023232,0,0,0,0.464285714,5.718757161,0,-10.5382088,2,0,3,0.931428571,-220.5329764,0,0,0,0,0,3,0,0.49113259,0.16762701,0,199.2693833,0,0,0,1.559243304,4.44E-16,0,0,6,666666.6667,5.774446696,0,0,0.746119641,0,0.314197015,0.408210424,0,0.583379373,0,0,0,0,0,184.917652,49.495404,0,-1,0,-0.05477139,0,0,0,0,-9.188874018,0,0,0,0,0,0,0,0,0,0.762863932,0,0,0,0,1.00412682,0,0,4,144.3464838,0,0.410189556,2.732050808,0,3,0.5,0,0.270913902,0,2.48490665,1.85E-16,0,0,0,2000000,0,0,0,0.992149205,0,0,0.728915663,0,1.54355776,0.5,0,2.732050808,0.5125,0,0.25,0,2.390543703,666666.6667,0,11.27526707,1.79,2,0.21269,1.603450686,14.2575,4.29E-08,0,6.75154531,0,2.135061064,0,0.547155647,0,16.17458188,0,0.46134567,4.352597322,0,0,-64.32211813,1,0.442532316,0,0,26.873856,0,0,0,0,2.707106781,0,0.536502782,1,114.7366164,0,5.928571429,1.016064,0,0,0.944577813,1.458999369,0,0.011689879,0,0.787820637,0,0.707106781,0,0,0,0,0,0,0,0,6.844129532,121.9119929,0,8.13230305,0,0,0,0,0,0,0,0,2,5.44E-04,2.495631215,0,0,7.063996,0,0,0,0.399277246,0,0,4.597108982,0,0,2.366025404,0,0,0,0,0,57.68923666,0,5.55E-16,1.362401988,0,3.03E-152,4.326991613,5.55E-16,0,0,0,0,0,0.371356568,0,666666.6667,0,2.732050808,0,0,0,0,-12.25183202,0,0,14.56052589,0,0.083923071,0,1.11354431,0,0.33333,0,0.39992176,0,0,0,1.609437912,0.095134172,0,5.55E-16,0,1.638071187,1.85E-16,0,1.655775656,4.44E-16,4.914213562,0,0,0,0,0,0,0.824985323,0.910683603,0,0,0,0.25,0,0,1.025,-118.5952741,0,0,0.25,0,134.9472652,0,0.032729479,0,0,1.138208825,5.55E-16,-0.985885014,0,2.197224577,1.378783493,0,-0.222222222,0,0,2.732050808,0,0.019864902,0,666666.6667,0,0,0,0,5.55E-16,0,0,0,0,0,0,-1,0,-0.041078542,0,0.83237299,0.31427,0.001007337,1,0.939311145,20.78067087,0,0,0,2.366025404,0,0,0,0,0,0,0,0,54.18632206,0,0,0,0,0.796331074,40.03130013,0.999956895,0,0,0,0,14.497,0.032724603,0,0,0,0,0,0,1.207644823,0,0,4.852030264,0,0,0,0,0,48.428352,0,0.017707678,0,0.491855965,0,0.910683603,12.07310784,0,0,0.750043804,0.003225109,0,2.028500884,0,0,0,6,1.57095304,3.69E-04,0.032727496,0.399277246,0,0,0,0.42538,0,0.5125,0,4.10E-32,2.833333333,0.352941176,0.399277246,1.788605322,1,0.441445553,0,0.523500973,0,-3.816326531,1.77E-242,0.25,0,0,0.604867954,0,0,0,0.5,4.5,0.328409379,-0.287549796,0,0,3,0.15378189,0,0.007051361,0,0,0,0,0,0,0.118353231,0,207.5417297,1.788605322,5.55E-16,0.083923071,3.331488302,458.9464655,0,0.123231688,-0.274370147,0,0,0.96261664,0,3.16E-151,0,0.738749215,1.829622132,0,3.502914597,0,0,0,0,0,0,0,2.095899225,0,0,0,0,3,0,1,5.552128844,0,0,0,0,1394.885683,1.378783493,0,0,0.63807,13.8760407,0,0,0,0.030573365,0,22.2366139,0,0,0,0,0,2.197224577,0.944577813,0,1.85E-16,0,10.44833234,0,0,0.910683603,0,0,3.985053584,1120.053676,4.732050808,0,0,0,0.410189524,1.945910149,2.08E-241,3.496507561,0,0,0,21,15.46892468,0,0.065420637,0,0,0,0.692351961,3.347686345,0.001644251,38.18546164,1.85E-16,2.25,1.84E-81,0,0,1,0,0.029579165,0.125,0.75,0,0,0,0,0,0.06234,0,26.35015023,0,2.437022276,0,3.350863616,2.22331325,2.386450742,0,0.882545462,0,0,0,0,2000000,194.724601,0,0,0,3.891820298,0,0.638071187,0,0,0,0.032727877,2.392929471,3.50E-33,0,0,0,0,1.00437923,0,0,1.2424,3,0,0,1.589283932,2.832072757,0,0,0.032724352,0,0,0,2.010551843,0.846938776,0.618,0,0.7,0.746111139,0,1.144981504,0,4.574710979,0,-0.346938776,0,0,0,0,3.65E-80,1.85E-16,4.083655608,0,612.4901909,0,0,165.3997323,0,0,0,0,0,0,0,0,0,0.078313253,0,0,0,0,3,0,0,0,0,2000000,0,0.464955714,0.353553391,0,0,0,0,0.67044398,0,0.5125,0,0,0,2.732050808,666666.6667,0,0,0.770172531,0,4.352597322,0,0,0,0.031718842,3.365362332,1.33883576,1.440890073,0.49113259,6.718464,41.34993308,3.125,3,0,0,1.14E-04,0.125,0,0,-0.222222222,0.910683603,0,2000000,1,1.414213562,2.537600798,0,0,1.210057108,0.004221075,0,0,4.143610384,0,0,4.352597322,0,0,0,4.44E-16,0,0,0.25,-0.01372141,0.523500973,0,0,1.42E-241,0,0,0,0.399277246,4.352597322,0,2.807354922,52.79920479,-0.223139293,192.5445056,0,3.12E-81,0.202707465,0,0,0,0,4.143599552,0,0,0,0,0,0,0,0,2.732050808,0,0,2.50E-80,1,-0.022222222,1.458999369,0,0,0,0,0.943918427,0,0.254631813,0,0,0,0.5,0,-0.409638554,0,0,7.947172,2.25,0,0,0,0,0.910683603,0.707106781,0.40909,0,1.75,1.41421,-0.166666667,0.5125,3,6.450980392,1.366025404,1.366025404,0,0,0,0,0,1.609437912,0.032724914,-25.86887518,9.371850323,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+UMLKV0112,L,"1,2-BUTADIENE",C4H6,Diolefin - has two C=C double 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+UMLKV0113,L,"1,3-BUTADIENE",C4H6,Diolefin - has two C=C double 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+UMLKV0114,L,"CIS-1,3-Pentadiene",C5H8,Diolefin - has two C=C double 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+UMLKV0115,L,"TRANS-1,3-PENTADIENE",C5H8,Diolefin - has two C=C double 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+UMLKV0116,L,CYCLOPENTENE,C5H8,Cyclic olefin with a single C=C double bond within the otherwise saturated ring,cyclopentenes,142-29-0,8882,C1CC=CC1,0.2656,0,0,0.404436496,-1.85093628,3.15E-14,0,0.399277246,0,0,0,0.429225186,-5.82E-04,0,0,0,-0.255208333,0,0,0,0,0,0,0.35384415,0.45989336,0,0,0,0.320053031,-1.137461842,0.353553391,0,0,0,0.176776695,1.654598077,0,0,0,8.130465975,-7.925405968,62.013073,0.148879332,325.9765587,2,0,0,0,0.27704188,1.65269,0,0,0,0,1.621062059,8.130465975,0.43333,0,0.460767209,0,31.27150805,5,0,0,0,0,2.681331202,0.270913902,28,0,3.69E-214,0,3.990106335,0.083923071,0,1.4,0,0,0,0,1.2,0.492421976,0.930760087,1.466671074,0,0,1.3,0,0,9.704578737,0,0,2.434751473,76.19095997,0,0,0,0,0,0,20.44662529,0,0,0,1.14E-65,15.43340754,32.10571634,0,0.943918427,176.6421665,0,0,0,0,3.75,0,0,0,5.417287212,0,2.778642032,0.625,6.938694621,0,0,233.4982646,0,0,7.147559271,0,1,0,0,0,2,0,0,0,-0.044204379,2.469670487,0,0,-0.856508876,5.235584635,0,-1.137461842,1,0,5,0.926153846,-419.6161848,0,0,0,5.888877958,0,5,0,0.552864469,0.428491335,0,182.0195742,0,0,0,3.03031481,1.78E-15,0,0,20,3.272074757,7.727086906,0,0,1.567535916,0.270913902,1.207644823,0.259103803,0,0.551331632,0,0,0,0.384615385,0,184.917652,91.450292,0,-0.271551724,0,-8.97E-17,0,0,0,0,-13.59867266,0,0,0,0.083923071,0,0,0.667399195,0.588235294,0,0.557084186,0,0,0,0,0.808714895,0,0,12,142.9963202,0,2.92331444,10.83457442,0,3.5,0,0,0.490847486,0,3.583518938,0.020560951,0,0,0,16.36037378,0,0,0,2.354067891,0,0,0.521276596,0,0.477481,0.944444444,0,10.83457442,0,0,0.180555556,0,4.182988338,6.254301611,0,19.35422196,2.01,0,0.58284,0.270913902,22.1338,1.21E-04,0,6.796774065,0,1.060123835,0,0.75450491,0,15.25732062,0,2.469670487,1.397431089,0,0,-326.3681437,2,0.943918427,0,0,80.621568,0,0,0,0,3.535533906,0,0.938389081,0,77.23705309,0,1.807692308,1.016064,0,0,1.654416234,1.450772367,0,0.016947218,0,0.542662051,0,2.149829914,0,0,0,0,1.388888889,0,0,0,32.10571634,124.0274456,0,33.09504767,0,0,0,0,0,1.93E-322,0,0,1.44,2.355626749,8.879772264,0,0,7.155836833,0,0,0,0.393916432,0,0,8.194217964,0,0,8.130465975,0,0,0,0,0,125.4985277,0,0,3.766706341,0,8.73E-131,6.16983725,0.102804754,0,3,0,0,0,7.634161797,0,3.272074757,0,10.83457442,0,0,0,0,1.86E-14,0,0,20.34068822,0,1.172599198,0,0.813678508,0,-0.3,0,0.313278175,0,1.207644823,0,1.945910149,1.646979243,0,0.102804754,0,1.9375,0.020560951,0,0.083923071,1.78E-15,9.6875,0,0,0,0,0,0,0.270913902,2.166914885,0,0,0,1.402308181,0,0,0,-225.6555789,0,0,0.195526966,0,168.6092335,0,3.906838367,0,0,0.042915611,0.102804754,-1.875879584,0,3.433987204,2.469670487,0,5.72E-17,0,0,6,0,0.54391781,4,3.845086753,0,0,0,0,0.102804754,0,0,0,0,14.75135761,0,-0.271551724,0,-0.060792394,0,0.461057991,0.10858,-6.73E-04,1.3,0.479193816,5.397288976,0,0,1,8.130465975,0,0,0,0,0,0,0,0,68.87342373,0,0,5,0,0.366198324,68.06260026,0.310396853,0,0,0,0,22.721,3.904503533,0,0,0,0,0,0,0.711314831,0,0,7.6989362,0,0,0,0,0,206.92224,0,0.70888617,0,0.377368467,0,2.166914885,7.297045906,0,0,0.334264407,0.114274336,0,2.457043703,0.145977399,0,0,20,1.576960957,1.529924557,3.905881872,0.45518634,0,0,0,0.16716,0,0.331944444,0,1.16E-22,1.7,1.477157836,0.988683955,5.4292179,2,1.285721545,0,0.091706145,0,-1.128698225,1.43E-214,0,0,0,0.022073891,4.25E-322,0,0,0,2.115384615,0.252468347,-1.459017454,0,0,0,0.648657805,0,-0.016160245,0,0,0,0,0,0,1.017354149,0,372.5107969,5.4292179,0.102804754,0.757912782,3.620859225,2239.87454,0,0.272651406,-0.164711685,0,0,2.611518213,0,9.10E-130,0,0.327648675,1.230769231,0,67.65681078,0,0,0,0,0,0,0,2.497756349,0,0,0.11785113,0,0,-0.086,0,6.932506685,0,0,0,0,2366.254464,2.045841641,0,0,2.91421,21.47947663,0,0,0,3.598728667,0,17.90917293,0,0,0,0.943918427,0,3.713572067,0.083923071,0,0.020560951,0,15.43340754,0,0,2.166914885,3.89E-321,0,4.054203403,2113.312997,8.618033989,0,0,0.290277778,1.325036021,3.044522438,6.04E-214,5.860786223,0,0,0,44.25,1.017982121,0,1.286836903,0,0.11785113,0,0.579239673,1.369783885,9.044728085,90.86539396,0.020560951,0,5.25E-66,0,0,1.3,0,0.028595968,0.236111111,0.625,0,0,0,0,0,0.02051,0,26.80738577,0,1.580160326,0,3.64248339,2.754670401,0.943918427,0,0.469764052,0,0,0,0,16.36037378,918.082205,0,0,0,7.155396302,0,0.655204176,0,0,0,3.906065644,1.561798739,2.76E-23,0,0,0,1.319444444,0.446201861,0,0,0.691,1.413793103,0,0,0.588235294,6.006204681,0,0,3.904391607,0,0,0,2.330922726,0.139053254,2.565,0,0.7,0.332662242,0,3.406168498,0,8.541105011,0,0.016272189,0,0,0,0,1.04E-64,0,7.167311215,0,4853.89024,0,0,399.6344617,0,0,0,0,0,0.331944444,3,0,0.588235294,-0.256648936,0,0,0.255555556,0,2,0.290277778,0,0,0,16.36037378,0,14.75135761,0.429965983,0,0,0,0.883883476,0.302037462,0,0.331944444,0,0,0,14,3.272074757,0,0,0.557368171,0,1.721353699,0,0,0,1.811277822,0.399277246,1.293943832,1.94274549,0.667399195,6.718464,33.30287181,2.236111111,2,0,0,0.443072993,0.236111111,0,0,-3.76E-16,2.166914885,1,16.36037378,1.3,2.5,1.065489776,0,0,3.483232238,0.002438141,0,0,7.799301693,0.90824829,0,1.478117039,2.302585093,0,0,1.78E-15,0,0,0.280461636,2.29E-04,2.379581864,0,0,4.14E-214,0,0,0,1.374324936,1.397431089,0,1.230769231,98.85571497,-0.330225249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+UMLKV0117,L,CYCLOHEXENE,C6H10,Cyclic olefin with a single C=C double bond within the otherwise saturated 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+UMLKV0118,L,CYCLOPENTADIENE,C5H6,Cyclic olefin with a single C=C double bond within the otherwise saturated 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+UMLKV0119,L,DICYCLOPENTADIENE,C10H12,Cyclic olefin with a single C=C double bond within the otherwise saturated ring,bicyclic 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+UMLKV0120,L,ALPHA-PINENE,C10H16,Cyclic olefin with a single C=C double bond within the otherwise saturated 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+UMLKV0121,L,BETA-PINENE,C10H16,Cyclic olefin with a single C=C double bond within the otherwise saturated ring,Olefins,127-91-3,14896,CC1(C2CCC(=C)C1C2)C,1.4751,0,0.765881148,0.527388854,-1.461309168,2.070310131,0,0.195238561,0,0,0,0.294942057,-2.16E-04,0,0,0,0.1125,0.625,0.606481481,0,0,0.138888889,0,0.487147805,0.494320774,0,0,1.40857456,0.345519474,-3.674381957,0.273062229,0,0,0,0.387076975,2.28088342,0,0,0,27.62711587,7.569571415,91.12965436,-0.042439166,329.9234386,1,0,0,0,1.07810206,2.92489,0,0,0,0,2.085478294,27.62711587,0.44286,0,0.484271268,0,79.84827032,25,0,0,0,0,3.316995691,0.295560373,95.04033322,3.91E-42,0.802613513,0,6.074016056,0.810443177,0,1.185897436,0,1.73E-43,0,0,1.203703704,0.76031856,1.180188459,1.843101867,0,4.128726852,1.015625,0,0,-20.05612939,0,0,2.970412149,156.4140241,0,0,0,1.016064,0,0,22.06504401,0,0,0,0.769849656,17.66141363,94.70165767,0,0.022475196,266.8380443,0.765881148,0,0,0,12.14436,0,1.520833333,0,19.88347645,0,4.095587129,-0.17816092,7.138546056,0,0,240.5359919,0,3.152284207,10.08008442,0,3,0,0,0,0,0,0,0.012295082,-0.123210935,3.642371449,0,0,1.169070513,5.235584635,0,-3.674381957,1,0.444444444,10,0.926153846,-1169.596858,0,2.080083823,2,0,0,10,0,0.514751054,0.294748086,0,182.0195742,0,2.398981481,2.048616017,11.26609447,-7.11E-15,0.277368927,0,74,15.84165045,10.84007108,0,0,1.493537305,1.291733304,2.376338979,1.249629723,0,0.551331632,0,0,0,0.269230769,0,164.7660281,182.900584,0,-0.304861111,1.420765027,0.014115966,0,0,0,0,5.994516926,0,2,0,1.188528092,0,0,0.774900151,1.415179689,0,0.479355495,0.959200637,0,0,0,-0.230530223,0,-2.09E-04,26,142.3962474,0,15.20333855,40.88795188,0,6.5,0.25,1,1.192962473,0,5.225746674,0.002536508,0,0,0,158.4165045,0,0,0,5.907784466,0,184.917652,0.004918679,0.012295082,1.87553025,3.85337963,0,40.88795188,0.317569444,0,0.643518519,0,7.980085274,7.984827032,0,38.70844392,2.56,1,1.06083,1.543726574,43.3169,0.624143647,0,6.796774065,0,1.188442589,0,0.852570627,0,13.69053904,0.003508284,3.719294526,5.065227669,0,0,311.7148801,0,2.239619494,0,0,606.978356,0,0,0.3,0,7.353371151,0,1.790199661,0,158.8701579,0,5.549412393,15.11293054,5.090517624,0.759946456,1.606522506,1.982613349,0,-0.017691785,0,0.882810839,0,4.297877056,0,0,0,0,1.436342593,0,0,10548.68937,96.70165767,382.4394733,0.696832943,78.02068111,0,0,0,0,0,2.48E-11,0,0,1.777777778,7.259287099,39.47161851,42.50680951,3.764093265,7.170987077,0,0,0,1.132709149,0,0,16.38843593,0,0,27.62711587,5.853800636,0,0,0,0,452.282039,1.073994253,0.051674335,13.06737194,0,0.018809674,6.440054204,0.025365077,0,3,0,0,0,17.8937479,1.66E-265,15.84165045,0,40.88795188,0,0,0,0,3.157605624,0,0,29.0005681,0,2.607985764,1.145707649,1.323131948,0,-0.45,0,0.321964895,0,0.387145339,0,2.564949357,26.94631706,0,0.025365077,0,1.992298566,0.002536508,0,1.456637094,-7.11E-15,19.92298566,0,0,0,1.178528219,0,0,1.952895393,4.088795188,0,0,0,4.503502173,0,0,0.317569444,-628.9701533,0,4.474644691,0.110246903,0,193.6588442,0,7.623006843,0,0,0.969260316,0.025365077,-5.228642143,0.521269005,4.634728988,3.565448372,0,0.059259259,0,0.866898148,20.89600423,0,9.709927682,10,6.198482058,0,4807.858953,0,0,0.025365077,0,0,0,865.8746671,21.85209844,4.30E-265,-0.304861111,0,0.02679828,0,0.484920803,0.04863,6.82E-05,1.015625,0.523038319,3.911071063,0,0,1,27.62711587,0,3.40E-267,0,0,0,0,0,0,397.7163425,0,3.58E-41,28,0,0.245847196,136.1252005,0.78221995,0,0,4.893089478,0,43.482,7.608536502,0,0,0,0,0.166666667,0,0.631337262,0,0,10.25058175,317.073456,0,0,0,0,2478.841525,0,12.96011582,2.42E-96,0.362842996,0,4.088795188,2.592537206,0,0,0.228276834,4.218359234,0.34774029,3.171405933,0.304674678,0,26,58,2.062524406,5.287896674,7.617078643,1.222847565,0,0,0,0.15361,0,0.317569444,0,10.32893331,1.708333333,2.690979452,2.457539916,19.88347646,3,0.869884799,0,1.134540686,1.30142081,-1.816855687,0.308668498,0.318181818,0,0,1.058262671,5.38E-11,0,0,0.944940787,2.073045267,0.199951246,1.393510548,0,0,0,0.773667554,0,0.003546735,0,0,0,0,0,6.81E-170,5.155510756,5.01E-94,745.0215938,19.88347646,0.025365077,2.333552793,3.888198681,11438.65137,0,0.295271983,-0.129562635,0,0,3.009510993,0,0.19371623,0,0.223463319,0.981145192,0,266.6922808,6.868969967,0,34.2004594,0,0,0,0,3.197031354,0,0,0.377961159,0,0,0.29299,0.333333333,8.796375032,0,0,0,0,4732.508928,2.419556299,0,0,10.60825,35.69013535,-0.189328995,0,0,5.805907518,3.610917913,-5.105143548,5.47E-95,0,0,0.207442483,0,4.976733742,1.888076085,0,0.002536508,0,18.18462585,7.05E-265,0,4.088795188,4.92E-10,0,60.55110313,4226.625993,28.8365718,0,0,0.290277778,8.699602623,4.077537444,1.313759854,8.219056661,0.87228213,0,0,88.86111111,1.491293041,1,20.82342905,0,0.093380858,0,-0.116966783,2.817564348,24.426144,122.088179,0.002536508,0,0.436074633,0,0,1.015625,0,0.025973696,1.128726852,-0.17816092,0,0,1.073994253,0,0,0.01099,2.222222222,26.30224441,30.7566106,3.026777883,3.433987204,3.902897642,5.282430609,0.296059273,158.2323489,0.503961378,2.52E-95,0,1.609437912,0,158.4165045,2633.170864,0,0,0,9.665293813,0,0.698312766,0,1.392933706,0,7.618217622,3.020466668,2.923377565,0,0,0,1.304328704,0.97036742,0,0,1.3695,1.79301697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+UMLKV0122,L,METHYLACETYLENE,C3H4,Alkene with triple bond between carbons,,74-99-7,6335,CC#C,0.2214,0,0,0.33298121,-3.274879392,-1.785114347,0,0,0,0,1,0.071044724,-0.00336017,0,0,0,-0.052083333,0,0,0,0,0,0,0.285714986,0.285709974,0,0,0,0.105608679,-0.494408544,0.707106781,0,0,0,0,0.679269643,0,0,0,3.354165221,-0.557848234,33.89759936,0.18485344,337.2689828,0,0,0,0,0.352941176,0.71909,0,0,0,0,1.563577112,3.354165221,0.40909,0,0.854403849,0,3.868862792,0,0,0,0,0,2.481422874,0,5.464101615,0,1.37E-194,0,4.38488458,2.151549154,0,1.666666667,0,0,0,0,1.166666667,0.956865517,0.039876654,0.226425473,0,0,0.875,0,0,3.012380461,0,0,0.485208091,35.6073701,0,0,0,0,0,0,24.84826256,0.644444444,0,0,4.74E-55,1.972698102,0,0,3.384585347,6.194860739,0,0,0,0,1.91421,0,0,0,1.836542957,0,1.936651862,0.75,7.117632,0,0,217.6633782,0,0,4.17438727,0,0,0,0,0,0,0,0,0,-0.023232,0,0,0,0.081632653,5.718757161,0,-0.494408544,0,0,3,0.931428571,-220.5329764,0,0,0,0,0,3,0,0.758039271,0.071907888,0,199.2693833,0,1.652777778,0,1.939820189,-6.66E-16,0,0,6,1.379967534,5.485723622,0,0,0.790447821,0,0.416899762,0.318644341,0,0.583379373,0,0,0,0,0,184.917652,49.495404,0,-1,0,-0.05477139,0,0,0,0,-2.871523131,0,1,0,0,0,0,0,0,0,0.533206684,0,0,0,0,1.00412682,1,0,5,144.3464838,0,0.182178822,3.673085913,0,3,0.5,0,0.270913902,0,2.397895273,0.064142971,0,0,0,4.139902602,0,0,0,1.713793305,0,0,0.545045045,0,1.97936761,1.194444444,0,3.673085913,0,0,0.347222222,0,2.295076174,1.289620931,0,11.27526707,1.79,0,0.27148,1.563577112,13.2663,0.00561534,0,6.75154531,0,2.184607176,0,0.510316523,0,18.95249618,0,0.924933169,0.426201678,0,0,-22.97218504,0,0.530877251,0,0,20.155392,0,0,0,0,2.707106781,0,0.514935661,0,114.7366164,0,7.928571429,1.016064,0,0,0.954599781,1.404159633,0,0.013451626,0,0.837860543,0,0.788675135,0,0,0,0,0,0,0,0,8.844129532,136.2986316,0,8.576915955,0,0,0,0,0,2.17E-298,0,0,2,0.045001919,5.008801071,0,0,7.0208045,1,0,0,0.399277246,0,0,4.597108982,0,0,3.354165221,0,0,0,0,0,65.34106717,0,5.55E-16,1.403099689,0,1.08E-115,3.640113869,0.192428912,0,0,0,0,0,0.356169536,0,1.379967534,0,3.673085913,0,0,0,0,-12.25183202,0,0,13.7002329,0,0.083923071,0,1.11354431,0,0.33333,0,0.321853494,0,0,0,1.609437912,0.486193644,0,0.192428912,0,1.638071187,0.064142971,0,1.624094022,-6.66E-16,4.914213562,0,0,0,0,0,0,0.856059257,1.224361971,0,0,0,0.288675135,0,0,0,-118.5952741,0,0,0.530597132,0,121.9643251,0,0.983849685,0,0,1.159462987,0.192428912,-0.985885014,0,2.197224577,2.128085279,0,-0.222222222,0,0,2.732050808,0,0.160747643,1,666666.6667,0,0,0,0,0.192428912,0,0,0,0,0,0,-1,0,-0.012837044,0,0.856191127,0.27446,-0.002643609,0.875,0.955656138,24.63722082,0,0,0,3.354165221,0,0,0,0,2.25,0,0,0,65.34091382,0,0,0,0,0.833884998,40.03130013,0.850557771,0,0,0,0,13.862,0.982249542,0,0,0,0,0,0,1.207644823,0,0,4.852030264,0,0,0,0,0,48.428352,0,0.200601679,0,0.375350403,0,1.224361971,15.09493343,0,0,0.786876057,0.033787139,0,2.151549154,0.105610926,0,0,6,1.526609076,0.045000894,0.983194149,0.399277246,0,0,0,0.36659,0,0,0,1.62E-16,2.833333333,0.352941176,0.399277246,2.106688715,1,1.084725085,0,0.450803213,0,-5.387755102,1.91E-195,0.25,0,0,0.544375367,4.71E-298,0,0,0.5,4.166666667,0.328409379,-0.102696356,0,0,3,0.308311056,0,-0.02114887,0,0,0,0,0,0,0.13865414,0,207.5417297,2.106688715,0.192428912,0.083923071,3.276346449,458.9464655,0,0.061614626,-0.424794441,0,0,0.956865517,0,1.13E-114,0,0.773457758,1.543907846,0,3.194608291,0,0,0,0,0,0,0,2.215764816,0,0,0,0,3,0,1,5.277931486,0,0,0,0,1394.885683,2.128085279,0,0,0.81444,12.84845433,0,0,0,0.625186144,0,22.2366139,0,0,0,0,0,2.197224577,0.954599781,0,0.064142971,0,9.191610759,0,0,1.224361971,4.31E-297,0,4.455323366,1120.053676,4.732050808,0,0,0.380555556,0.049375031,1.945910149,2.24E-194,3.496507561,0,0,0,21,20.45349785,0,0.380018306,0,0,0,0.688770593,0.370703867,0.045008374,46.00192603,0.064142971,0,2.18E-55,0,0,0.875,0,0.026795081,0.597222222,0.75,0,0,0,0,0,0.06234,0,29.45968919,0,2.657343731,0,3.294896143,2.486020111,2.481422874,0,0.906845173,0,0,0,0,4.139902602,195.740665,0,0,1,3.891820298,0,0.69245009,0,0,0,0.983320097,2.63488167,1.38E-17,0,0,0,0,0.114773626,0,0,1.4069,3.5,0,0,1.603686219,2.832072757,0,0,0.982172855,0,0,0,2.119226605,1.132653061,0.783,0,0.7,0.781605773,0,1.197393031,0,4.574710979,0,-0.085034014,0,0,0,0,4.34E-54,1.85E-16,4.083655608,0,612.4901909,0,0,124.0497992,0,0,4.597222222,0,0,0,0,0,0,0.009009009,0,0,0,0,2,0.380555556,0,0,0,4.139902602,0,0.932170801,0.394337567,0,0,0,0,0.077035795,0,0.644444444,0.644444444,0,0,2.732050808,1.379967534,0,0,0.530850634,0,0.405888184,0,0,0,0.073476938,3.308982925,1.33883576,1.798433351,0.758039271,6.718464,41.34993308,4.597222222,2,0,0,0.044999401,0.597222222,0,0,-0.222222222,1.224361971,0,4.139902602,0.875,1.414213562,0.28374092,0,0,1.254586435,0.006509969,0,0,4.50098431,0,0,4.352597322,0,0,0,-6.66E-16,0,0,0.288675135,-0.001646968,0.450803213,0,0,1.54E-194,0,0,0,0.399277246,0.426201678,0,2.807354922,52.79920479,-0.069731029,165.0827787,0,3.70E-55,0.023485203,0,0,0,0,4.384896638,0,0,0,0,0,0,0,0,3.673085913,0,0,2.97E-54,1,-0.258333333,1.404159633,0,0,0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+UMLKV0123,L,ETHYLACETYLENE,C4H6,Alkene with triple bond between 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+UMLKV0153,L,STYRENE,C8H8,Aromatic (single ring) with attached olefin side 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+UMLKV0154,L,2-PROPENYLBENZENE,C9H10,Aromatic (single ring) with attached olefin side 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+UMLKV0163,L,INDENE,C9H8,Aromatic with attached unsaturated (but not aromatic) 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+UMLKV0194,L,METHYL FORMATE,C2H4O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & 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+UMLKV0195,L,METHYL ACETATE,C3H6O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & 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+UMLKV0196,L,ETHYL FORMATE,C3H6O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & 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+UMLKV0197,L,ETHYL ACETATE,C4H8O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",oxygen 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+UMLKV0198,L,N-PROPYL FORMATE,C4H8O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & 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+UMLKV0199,L,VINYL ACETATE,C4H6O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & 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+UMLKV0200,L,METHYL N-BUTYRATE,C5H10O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & 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+UMLKV0201,L,N-PROPYL ACETATE,C5H10O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,109-60-4,7997,CCCOC(=O)C,0.5483,0,0.772361048,0.40178523,-7.332058172,-6.628413839,0,0.399277246,0,0,0,0.099203949,-0.001437856,55.82619963,0,0,-0.200948071,-0.181150829,0,0,0,0.074074074,0,0.367220011,0.402584392,0,0,0.40824829,0.243430771,-1.280075037,0.422679229,0,0,0,0,1.95407535,0,0,0,28.57593233,-6.404200317,65.07857894,0.008731359,339.0535145,0,0,0,0,0.306891778,0.9595,224.9841179,0,0,0,1.739796703,20.07121954,0.5549,0,0.816928694,0,30.69704123,4,0.67474812,60.466176,2,0,3.320128893,0.270913902,30.80953373,6.72E-04,2.968574918,0,10.23784325,0.083923071,0,1.214285714,0,2.97E-05,0,0,0.720275784,0.014593949,0.541652164,0.654147789,0,0,0.761305453,0,0,1.603076162,-0.13316,0,2.926227824,194.6498208,0,0,0,8.4746592,0,0,22.72604295,0,0,0,0.155759958,15.70788316,47.80216761,0,0.943918427,165.9400366,1.13226709,0,0,0,7.02591,0,-0.192731481,0,13.25184201,0,3.763236548,-0.228569251,7.859524414,0,0,207.8815859,0,4.441844923,7.321849714,0,0,0,6.688596753,1.71E-217,0,0,0,-0.061157386,-0.933760277,2.811892213,0.90413947,0,13.32545175,6.00400468,0.22206,-1.740379156,1,0.16,7,0.976470588,26.00899534,0,0,0,0,0,5,0,0.521934406,0.100166973,0,168.3060886,0,1.96125,0.40824829,7.832635902,-2.164588529,0,0,47,3.591552472,9.374836607,0,0,1.517472535,0.270913902,1.208936353,0.457974005,0,0.537572778,0,0,0,0,0,167.3436748,131.590652,0,-0.290909152,2.861111111,-0.067503701,0,0,0,0,-4.544280402,0,2,30.11499781,0.083923071,0,0,0.687930954,0.576923077,0,0.538624549,0,0,0,0,0.07633696,0,0.001530862,15,148.2274082,0,10.60338234,26.15741564,0,5.25,0.4,0,0.664292697,0,3.555348061,0.025287844,0,0,0,28.55209238,0,0,0,3.375855463,9.980416667,172.2529352,-0.208783827,-0.140988056,0.09381969,8.065,0,24.88535639,0,0,1.859398148,0,4.927283136,4.385291604,0,25.89308809,1.79,1,0.63284,0.270913902,25.2386,1.31488832,0.136436467,12.49498498,0,1.979968235,0,0.702774616,0,28.12798831,-0.017664415,3.00719649,2.235872944,0,0,-127.2398513,0,1.226376299,0,0,162.604964,0,0,0.1579,0,5.698670613,0,1.108399176,0,111.1239866,0,36.4869281,31.05586624,13.52588217,0,1.550263516,1.502715326,0,-0.02994846,0,0.663873026,0,2.404030206,0,1.41E-218,0,0,0.902361111,0,0,2984.992532,53.9770933,475.2625099,0.931878216,28.22799493,0,0,0,0,0,0.035907651,0,0,4.166666667,1.060698039,19.00479622,16.77380788,0.041666667,7.737001143,0,0,0,0.671922047,0,0,9.953251497,0,0,20.09024045,0.816496581,0,0,0,0,413.1605137,0.877617611,0.077224628,7.273655782,0,0.203561142,3.643152771,0.039865661,0,1,0,0,0,3.822698842,9.20E-132,4.07887034,0,35.12543139,0.655867658,0,0,0.260820498,-9.151236571,0,0,24.77424529,0,2.073301637,0,0.854329762,0,-0.32143,0.870307568,0.409590516,0,1.207644823,0,2.079441542,2.3132969,0,0.176848447,1,1.810052182,0.025239137,0,0.083923071,0.4969896,12.67036528,0,0.412707988,0.480007352,0,0,0,0.603791575,3.609318624,0,5.171258731,0,1.340043336,0,5.171258731,0,-167.7205147,279.7536999,4.57224251,0.38161339,4.227741453,134.326775,0,3.900669446,0,2,0.63121848,0.17667396,0.612461031,0.987731755,3.610917913,3.292770194,0,-0.020408287,0,0,15.40476686,31.08374443,0.782609611,5,3.587308801,0,2583.794029,0,0,0.160625674,4.552083333,0,6.688596753,-192.6989712,17.00916587,2.46E-131,0.104833021,0,-0.038427588,0,0.811154242,0.15942,0.003038177,0.884590183,0.825272954,6.112343256,0,0,0,21.04848955,0,1.95E-133,0,0,0,0,0,0,381.3927127,0,0.00615197,3,0,0.765643597,102.0680796,0.675196115,0,0,0.204124145,0,26.924,3.490118863,14.5325,0,0,0,0,0,0.175287821,0.5,0,7.65349491,471.635182,0,0,0,0,896.782412,0,1.055246825,2.88E-26,0.488959418,0,3.77210717,1.872191333,0,0,0.717556232,0.192687865,-0.294876847,3.151810222,0.207961698,0,39,24,1.738250029,0.809708887,3.99581902,1.052032393,0,0,0.999380605,0.37087,0,0,0,6.518119041,2.738095238,2.703012842,1.574502116,22.50927439,3,0.891336198,0,0.477010476,0.083333333,-13.16560938,1.57381664,0.25,0,0,0.404976607,0.077996216,0,0,0.2,3.083333333,0.326075235,-1.075972452,0,0,3,0.735712251,0,0.085068955,0,0,1.186019995,0,0,5.62E-68,2.949274538,5.97E-24,629.8202065,12.69802412,0.177014909,1.522768526,3.485465976,3222.595612,0,0.251002403,-0.315866438,0,0,2.735393849,0,0.590040472,0,0.71842423,0.912339706,0,77.23752486,7.431587556,0,39.4577096,0,0,0,0,3.125766828,0,0,0,0,7,0.14395,0.666666667,8.008537813,0,0,0,1.016064,2861.203507,2.133387491,4.552083333,0,4.42985,28.7042075,-0.071077773,0,0,4.23241581,1.386294361,-8.468090185,6.52E-25,0,0,0.943918427,2,3.80666249,0.953513182,0,0.025264064,0,15.1628235,4.03E-131,0,3.607655732,0.713514578,0,121.3014707,2854.050872,24.29793304,0,0,0.5125,2.854089977,3.218875825,4.358110357,6.042632834,0,0,0,90.75,4.937919922,2.6,1.817097966,0,0.081930271,0,-0.093598629,3.348639495,6.197051863,117.6606554,0.022946525,0,0.071754905,0,0,1.214948451,0,0.024949805,2.980416667,-0.24943572,0,0,0.862905487,0,0,0,0.444444444,28.57558871,33.63477658,5.399684419,0,3.366418878,5.940053379,0.943918427,423.4297448,0.841774307,3.00E-25,0,0,0,25.12113263,1306.655762,0,0,0,7.100851909,0,0.675815735,0,1.231288252,0,3.72763947,5.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+UMLKV0202,L,ISOPROPYL ACETATE,C5H10O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,108-21-4,7915,CC(C)OC(=O)C,0.5323,0,1.427686578,0.493501799,-5.946530246,-6.628413839,0,0.399277246,0,0,0,0.127428638,-0.004209649,61.80060074,0,0,-0.202386542,0.480007352,0,0,0,0.063492063,0,0.451963509,0.457980486,0,0,0.816496581,0.293161846,-1.816870572,0.431913709,0,0,0,0,2.071722409,0,0,0,26.01300267,-6.450044287,67.03389907,-0.021359283,350.8705803,0,0,0,0,0.283534122,0.9579,0,0,0,0,1.74893207,17.22302356,0.5549,0,0.788696345,0,22.37383045,4,0,0,2,0,3.283543256,0.270913902,28.35194213,5.69E-04,3.092716955,0,11.42467149,0.083923071,0,1.214285714,0,2.51E-05,0,0,0.720275784,0.125219843,0.582779938,0.842967693,0,0,0.711637272,0,0,-3.48392389,-0.13316,0,2.787574972,188.8371744,0,0,0,1.016064,0,0,24.96743204,0,0,0,1.310229803,15.35724237,34.95981727,0,0.943918427,203.9255815,1.291627815,0,0,0,7.47656,0,-0.212962963,0,12.01436554,0,3.866372085,0.075257289,8.153229517,0,0,207.8815859,0,4.220306073,7.655864018,0,0,0,0,3.52E-218,0,0,0,-0.340205646,-1.642178159,2.056459839,0,0,17.28710111,6.00400468,0.22206,-2.369179316,1,0,7,0.976470588,-118.6555095,0,0,0,0,0,5,0,0.49315199,0.127046973,0,168.3060886,0,1.820833333,0,8.612844168,-2.164588529,0,0,38,4.241399275,9.327573282,0,0,1.482578202,0.270913902,1.208671216,0.378717191,0,0.537572778,0,0,0,0,0,164.2059996,131.590652,0,-0.511613813,3.285714286,-0.067503701,0,0,0,0,0.350826723,0,3,0,0.083923071,0,0,0.503114015,0.555555556,0,0.586087618,0,0,0,0,-0.145163495,0,-0.001864631,15,148.2274082,0,11.00452039,23.6824627,0,5.25,0.5,0,0.738239464,0,3.555348061,0.011794803,0,0,0,55.91502354,0,0,0,3.164311046,10.03194444,184.917652,0.095122278,-0.751796869,8.41E-04,8.286111111,0,22.40803533,0,0,1.87962963,0,4.925455605,3.196261493,0,25.89308809,1.79,1,0.68644,0.270913902,26.9114,0.796281331,0.166160896,12.49498498,0,1.767026658,0,0.77414343,0,27.08475857,0.028980055,2.537337821,2.393477098,0,0,9.823148243,0,1.164664016,0,0,176.262464,0,0,0.31579,0,5.86180732,0,1.107434854,0,122.3138812,0,36.61437908,34.13327783,5.58405478,0,1.533622391,1.514610912,0,0.055827386,0,0.777614978,0,2.298651089,0,2.90E-219,0,0,0,0,0,3503.329189,47.22220579,522.7793726,0.852618017,28.36363554,0,0,0,0,0,0.072786789,0,0,3.06122449,0.783075198,16.31885129,17.90497835,0.048112522,7.742842143,0,0,0,0.754320772,0,0,9.953251497,0,0,17.24305337,0,0,0,0,0,438.8425619,1.127995475,0,8.513864792,0,0.153561661,3.72174662,0.008385209,0,1,0,0,0,5.288870749,2.50E-132,7.987860505,0,32.67255971,0,0,0,0,-9.151236571,0,0,23.29796476,0,2.14279327,0,0.916749773,0,-0.32143,0,0.462296366,0,1.207644823,0,2.079441542,2.508200856,0,0.082483901,0,1.787023205,0.011771474,0,0.083923071,0.4969896,12.50916243,0,0,0,0,0,0,0.541447266,3.255421785,0,5.113027641,0,1.658187544,0,5.113027641,0,-491.4706006,0,4.861453618,0.394243004,0,139.2218821,0,3.853811391,0,2,0.631337262,0.082400315,1.045144861,0.571807209,3.713572067,2.777776811,0,-0.020408287,0,0.025462963,14.17597107,0,0.854437959,5,285715.7898,0,3328.517736,0,0,0.07460637,4.611111111,0,0,542.0699606,12.31167771,7.21E-132,0.178894146,0,-0.03358328,0,0.785603299,0.15761,0.0046938,0.734936614,0.828238754,6.280375954,0,0,0,18.24905296,0,5.70E-134,0,0,0,0,0,0,405.8326688,0,0.005206653,4,0,0.724267194,102.0680796,0.730175858,0,0,0.23570226,0,26.902,3.444430693,14.64305556,0,0,0,0,0,0.24647246,0.333333333,0,7.958576904,245.0952,0,0,0,0,909.326256,0,1.349618506,1.71E-26,0.531131148,0,3.418542465,3.335172508,0,0,0.677935658,0.277771465,0.251026419,3.123371714,0.261361196,0,18,26,1.753067238,0.489180662,3.950514701,1.058262671,0,0,0,0.38164,0,0,0,2.729069147,2.785714286,2.587517045,1.516056245,21.29548831,2,0.794201421,0,0.352850544,0.319035594,-23.42387543,1.344004973,0.416666667,0,0,0.316785825,0.158102632,0,0,0.944940787,3.135416667,0.326075235,-0.940331843,0,0,3,0.620761073,0,0.131426407,0,0,0,0,0,2.34E-68,3.337161369,3.55E-24,629.8202065,11.45939796,0.082563619,1.690908236,3.511828774,3547.102556,0,0.268258246,-0.313091186,0,0,2.704236987,0,0.392541275,0,0.676132866,1.30968603,0,80.37418339,7.733046857,0,37.51627102,0,0,0,0,3.088214382,0,0,0,0,7,0.28812,1,7.663459422,0,0,0,0,2861.203507,2.015740432,4.611111111,0,4.80511,28.48741253,-0.529307135,0,0,4.268648646,0,2.788150646,3.88E-25,0,0,0.943918427,2,3.891820298,0.772484697,0,0.011783414,0,17.28075429,1.18E-131,0,3.253755732,1.446333436,0,142.4125855,2854.050872,21.64007268,0,0,0.5125,2.95466456,3.295836866,4.745409464,6.300785795,0,0,0,95.22222222,5.049291348,1,1.97817428,0,0.082981826,0,0.155808094,3.612394239,6.256342234,107.0900632,0.010658053,0,1.188388699,0,0,1.216302306,0,0.029834871,3.031944444,0.040739523,0,0,1.133313466,0,0,0,0.444444444,29.13887868,37.18326997,5.332319868,0,3.392244367,6.108003467,0.943918427,173.5733317,0.819907606,1.78E-25,0,0,0,29.70462852,1471.601735,0,0,0,7.417580402,0,0.699120979,0,2.372214005,0,3.68101706,5.234031268,2.677064231,0,0,0,0,0.809254033,0,0,-0.029,3.132183908,0,0,0.555555556,14.17597291,0,0,3.948043316,0,0,0,2.050544117,2.153787005,2.631,0,0.91905,0.683044517,0,7.984286192,9.8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+UMLKV0203,L,N-BUTYL ACETATE,C6H12O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,123-86-4,31272,CCCCOC(=O)C,0.6908,0,1.206469334,0.434627301,-7.260035995,-6.548761719,0,0.399277246,0,0,0,0.108407496,-0.001334967,71.95532448,0,0,-0.201701796,-0.183248274,0,0,0,0.063492063,0,0.394894571,0.418271826,0,0,0.40824829,0.269538247,-1.447765953,0.412804109,0,1.088878456,0,0,2.2509775,0,0,0,37.3041145,-7.89227958,68.74083216,-0.022761772,337.15245,0,0,0,0,0.567908076,1.3496,-187.1568,0,0,0,1.780485008,27.93741811,0.53667,0,0.820948774,0,26.038756,5,-0.348982911,111.43008,2,0,3.393823465,0.270913902,40.95843393,0.253025778,3.298543839,50.13371755,9.242862868,0.456559797,0,1.194444444,0,0.041115866,0,0,0.713221749,0.172888313,0.54306363,0.897730945,0,0,0.738250888,0,0,-3.836123006,-0.11359,0,3.097686348,238.0000209,0,0,0,26.20195456,0,0,22.14362581,0,0,0,1.196881676,15.69343894,66.6068588,0,0.943918427,224.9864423,0.670008885,0,0,0,8.40872,0,-0.181990741,0,18.13034855,0,4.266554515,-0.111111111,7.652923895,0,0,209.4260795,0,4.094612654,7.475905969,0,0,6.718464,6.613606847,4.13E-40,0,0,0,-0.158859551,-0.78358752,3.33034294,1.130344134,0,14.03222222,5.804186481,0.20027,-2.490875276,1,0.16,8,0.968,25.37537669,0,0,0,0,0,6,0,0.479172848,0.108985513,0,167.3443949,0,2.059023998,0.433012702,11.57868078,-2.164588529,0,0,65,5.202704143,9.796512549,184.917652,4.001516144,1.572972777,0.270913902,2.023192543,0.595941221,0,0.534028252,0,0,0,0,0,166.255319,152.568096,0,-0.213302891,2.413580247,-0.056429138,0,0,0,0,-6.190279679,0,2,-13.07081499,0.083923071,0,9,0.770568799,0.590163934,2.20E-93,0.534058775,0,0,0.214370546,1.31E-166,-0.127870767,0,-3.56E-04,18,147.6146306,1.154931696,15.45699244,35.91442872,0,5.75,0.5,0,0.829987484,0,3.784189634,0.023259106,0,0,0,26.55665637,0,0,0,4.262896222,10.09634637,165.8329184,-0.101543943,-0.037661488,0.35319249,8.597407407,0,34.50014801,0,0,1.848657407,0,5.874170268,3.2548445,0,29.38046565,1.9,1,0.70888,0.603774058,28.1502,1.358553724,0.168582531,12.01211119,0,1.671308909,0,0.763557869,0.037037037,32.34343891,-0.007688018,3.546439345,3.638025611,0,0,-210.4695091,0,1.840352289,0,0.058222759,225.629696,0,0,0.13636,0,6.405777394,0,1.320788491,0,111.299841,0,37.42222222,29.76032947,15.33139018,0,1.569929961,1.563920922,0,-0.003630118,0,0.663587832,1.016064,2.904030206,0,3.40E-41,0,0,1.076666667,0,0,4623.723082,70.92878689,463.6457284,0.841523887,35.91568508,0,0,0,0,0,0.599538131,4.38E-92,0,5.142857143,1.402976591,27.81795691,22.72114496,0.029462783,7.628398235,0,0,0,0.790655613,0,0,11.75180599,0,0,27.95809097,1.040041912,0,0,0,3.34E-166,631.1820993,1.055555556,0.07348347,10.65655598,0,0.235365749,3.682449468,0.031846802,2.64E-168,2,0,0,0,4.705022637,4.80E-10,3.319582047,0,45.92976716,-0.280711087,0,0,-0.2779776,-7.80218953,0,0,26.36744517,7.67E-04,2.141477353,0.288675135,0.889397157,0,-0.34375,-0.537017433,0.434438611,0,1.207644823,0,2.197224577,2.306130548,0,0.185850434,2.6,1.833244896,0.023202149,0,0.948258328,0.4969896,14.66595917,0,-0.140921329,-0.174762621,0,0,0,1.379458315,4.362568849,0,5.216499833,0,1.693596727,1,5.216499833,0,-154.431627,1120.963057,4.693412725,0.35372805,-2.432661993,137.4910827,0,4.826377614,0,2,0.888020188,0.18561719,0.629194129,1.266277787,3.761200116,3.346439345,5.47E-166,-0.02022608,0,0,20.47921697,74.73087045,0.779069048,6,4.204974289,0,2984.992532,0.003845996,0,0.163702022,4.643333333,0,16.24474404,-152.1352724,21.71056279,1.23E-09,0.080826261,4.403478133,-0.040525568,0,0.818690717,0.1395,0.002404684,0.951186959,0.854361386,5.973429734,0,0,0,29.00125913,0,9.71E-12,0,0,0,0,0,0,604.9397713,0,1.210405342,4,0,0.77030451,116.0837296,0.827071486,0,0,0.144337567,0,31.541,4.414020983,14.73967971,0,23.04,0,0,0,0.086507277,0.571428571,0,7.807510042,658.269575,9.05E-262,0,0,0,1093.539141,0,1.10086711,0.008495081,0.4879209,0,4.52176625,7.853734741,0,0,0.728171109,0.191809459,-0.076108472,3.250120499,0.215919064,0,51.5,28,1.766306475,0.959958271,4.921141248,1.236896556,0.489275348,0,0.892577113,0.34221,0,0,0,9.115073745,2.583333333,2.797756057,1.879646004,28.58372553,3,0.88688163,0,0.601206544,0.083333333,-11.47444444,1.664343581,0.214285714,0,0,0.592160761,1.040065168,0,0,0.166666667,2.872807018,0.299741647,-1.377869305,0,0,4,0.820568799,0,0.081759253,0,0,1.058345506,0,0,0.058113154,4.658454187,1.722371863,715.056216,17.5060877,0.18607285,1.917060997,3.500630443,4229.393957,0,0.196312932,-0.31586015,0,0,2.963492019,0,0.631100653,0,0.724867585,0.77548875,0,99.58447811,7.515398074,0,40.40732594,0,0,0,0,3.192262627,0,0,0,0.240249649,8,0.14395,1,8.316327075,2.68E-92,0,0,8.4746592,3346.887898,2.070950594,4.643333333,0,5.67104,30.66247794,-0.129387701,0,0,5.151772652,1.609437912,-3.972534533,0.188883708,0,0,0.943918427,2,3.970291914,1.332129405,0,0.023231304,0,16.22221018,2.01E-09,0,4.360942803,6.139839575,0,123.1692191,3350.680532,32.49588583,0,0,0.5125,4.102510881,3.36729583,4.837526103,6.196444128,0.101631566,0,0,100,6.074639168,2.861111111,1.810649115,8.06E-262,0.090058773,0,-0.009185359,3.715451538,9.450584237,139.104983,0.020462753,0,1.096101289,0,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+UMLKV0204,L,N-PENTYL ACETATE,C7H14O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & 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+UMLKV0207,L,TETRAHYDROFURAN,C4H8O,Ether (has a C-O-C bond),Cyclic 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+UMLKV0213,L,FURFURAL,C5H402,Miscellaneous - Doesn't fit in other categories,Cyclic 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From ccd5db57ddb8f0c305ae439bba10a51f3ae8fb4b Mon Sep 17 00:00:00 2001 From: Travis Kessler Date: Thu, 31 Jan 2019 19:05:47 -0500 Subject: [PATCH 03/15] Fixed NumPy NaN bug --- ecnet/model.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/ecnet/model.py b/ecnet/model.py index 4c625f3..de720ae 100644 --- a/ecnet/model.py +++ b/ecnet/model.py @@ -22,7 +22,7 @@ from tensorflow import add, global_variables_initializer, matmul, nn from tensorflow import placeholder, random_normal, reset_default_graph from tensorflow import Session, square, train, Variable -from numpy import asarray, sqrt as nsqrt +from numpy import asarray, isnan, sqrt as nsqrt environ['TF_CPP_MIN_LOG_LEVEL'] = '2' @@ -328,7 +328,10 @@ def __calc_rmse(self, y_hat, y): ''' try: - return(nsqrt(((y_hat - y)**2).mean())) + diff = (y_hat - y) + if isnan(diff): + diff = [0 for _ in range(len(y))] + return(nsqrt((diff**2).mean())) except: return(nsqrt(((asarray(y_hat) - asarray(y))**2).mean())) From 05b9abb23eb6e41865740ab9a950d07f86dd8b28 Mon Sep 17 00:00:00 2001 From: Travis Kessler Date: Thu, 31 Jan 2019 20:56:03 -0500 Subject: [PATCH 04/15] Ignoring RuntimeWarnings related to NaN --- ecnet/model.py | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/ecnet/model.py b/ecnet/model.py index de720ae..eb953d4 100644 --- a/ecnet/model.py +++ b/ecnet/model.py @@ -17,14 +17,16 @@ from random import uniform from multiprocessing import current_process from copy import deepcopy +from warnings import filterwarnings # 3rd party imports from tensorflow import add, global_variables_initializer, matmul, nn from tensorflow import placeholder, random_normal, reset_default_graph from tensorflow import Session, square, train, Variable -from numpy import asarray, isnan, sqrt as nsqrt +from numpy import asarray, isnan, nan_to_num, seterr, sqrt as nsqrt environ['TF_CPP_MIN_LOG_LEVEL'] = '2' +filterwarnings('ignore', category=RuntimeWarning) def __linear_fn(n): @@ -329,11 +331,11 @@ def __calc_rmse(self, y_hat, y): try: diff = (y_hat - y) - if isnan(diff): - diff = [0 for _ in range(len(y))] - return(nsqrt((diff**2).mean())) except: - return(nsqrt(((asarray(y_hat) - asarray(y))**2).mean())) + diff = (asarray(y_hat) - asarray(y)) + if isnan(any(diff)): + diff = nan_to_num(diff) + return(nsqrt((diff**2).mean())) def train_model(validate, sets, vars, save_path=None, id=None): From 0c15102ebd8f9e2c8d9999e7302374fdf8086bec Mon Sep 17 00:00:00 2001 From: Travis Kessler Date: Fri, 1 Feb 2019 12:31:57 -0500 Subject: [PATCH 05/15] Better overflow handling; removed redundant function --- ecnet/error_utils.py | 51 ++++++++++++++++---------------------------- ecnet/model.py | 15 +++++++++---- 2 files changed, 29 insertions(+), 37 deletions(-) diff --git a/ecnet/error_utils.py b/ecnet/error_utils.py index 6177ee4..7710d82 100644 --- a/ecnet/error_utils.py +++ b/ecnet/error_utils.py @@ -9,40 +9,23 @@ # # 3rd party imports -from numpy import absolute, asarray, median, sqrt as nsqrt, sum as nsum +from numpy import absolute, asarray, float64, isinf, isnan, median,\ + nan_to_num, square, sqrt as nsqrt, sum as nsum def calc_rmse(y_hat, y): - try: - return(nsqrt(((y_hat-y)**2).mean())) - except: - try: - return(nsqrt(((asarray(y_hat)-asarray(y))**2).mean())) - except: - raise ValueError('Check input data format.') + return nsqrt((square(_get_diff(y_hat, y)).mean())) def calc_mean_abs_error(y_hat, y): - try: - return(abs(y_hat-y).mean()) - except: - try: - return(abs(asarray(y_hat)-asarray(y)).mean()) - except: - raise ValueError('Check input data format.') + return(absolute(_get_diff(y_hat, y)).mean()) def calc_med_abs_error(y_hat, y): - try: - return(median(absolute(y_hat-y))) - except: - try: - return(median(absolute(asarray(y_hat)-asarray(y)))) - except: - raise ValueError('Check input data format.') + return(median(absolute(_get_diff(y_hat, y)))) def calc_r2(y_hat, y): @@ -57,14 +40,16 @@ def calc_r2(y_hat, y): y_mean = sum(y_form)/len(y_form) except: raise ValueError('Check input data format.') - try: - s_res = nsum((y_hat-y)**2) - s_tot = nsum((y-y_mean)**2) - return(1 - (s_res/s_tot)) - except: - try: - s_res = nsum((asarray(y_hat)-asarray(y))**2) - s_tot = nsum((asarray(y)-y_mean)**2) - return(1 - (s_res/s_tot)) - except: - raise ValueError('Check input data format.') + + s_res = nsum(_get_diff(y_hat, y)**2) + s_tot = nsum(_get_diff(y, y_mean)**2) + return(1 - (s_res / s_tot)) + + +def _get_diff(y_hat, y): + + diff = asarray(y_hat, dtype=float64) - asarray(y, dtype=float64) + for i, d in enumerate(diff): + if isnan(d) or isinf(d): + diff[i] = nan_to_num(d) + return diff diff --git a/ecnet/model.py b/ecnet/model.py index eb953d4..704d30b 100644 --- a/ecnet/model.py +++ b/ecnet/model.py @@ -25,8 +25,11 @@ from tensorflow import Session, square, train, Variable from numpy import asarray, isnan, nan_to_num, seterr, sqrt as nsqrt +# ECNet imports +from ecnet.error_utils import calc_rmse + environ['TF_CPP_MIN_LOG_LEVEL'] = '2' -filterwarnings('ignore', category=RuntimeWarning) +# filterwarnings('ignore', category=RuntimeWarning) def __linear_fn(n): @@ -216,9 +219,12 @@ def fit_validation(self, x_l, y_l, x_v, y_v, learning_rate=0.1, sess.run(optimizer, feed_dict={x: x_l, y: y_l}) current_epoch += 1 if current_epoch % 250 == 0: - valid_rmse = self.__calc_rmse( + valid_rmse = calc_rmse( sess.run(pred, feed_dict={x: x_v}), y_v ) + # valid_rmse = self.__calc_rmse( + # sess.run(pred, feed_dict={x: x_v}), y_v + # ) if valid_rmse < valid_rmse_lowest: valid_rmse_lowest = valid_rmse elif valid_rmse > valid_rmse_lowest + ( @@ -333,8 +339,9 @@ def __calc_rmse(self, y_hat, y): diff = (y_hat - y) except: diff = (asarray(y_hat) - asarray(y)) - if isnan(any(diff)): - diff = nan_to_num(diff) + for i, d in enumerate(diff): + if isnan(d): + diff[i] = nan_to_num(d) return(nsqrt((diff**2).mean())) From 9102bf7a19e700c1d0657e8f9130882255458786 Mon Sep 17 00:00:00 2001 From: Travis Kessler Date: Sat, 2 Feb 2019 15:21:52 -0500 Subject: [PATCH 06/15] ave_cost_fn_val -> med_cost_fn_val --- ecnet/limit_parameters.py | 15 ++++++++++----- 1 file changed, 10 insertions(+), 5 deletions(-) diff --git a/ecnet/limit_parameters.py b/ecnet/limit_parameters.py index 1903bac..df543cd 100644 --- a/ecnet/limit_parameters.py +++ b/ecnet/limit_parameters.py @@ -210,9 +210,12 @@ def limit_genetic(DataFrame, limit_num, vars, population_size, num_generations, population.generate_population() if logger is not None: - logger.log('debug', 'Generation: 0 - Population fitness: {}'.format( - population.ave_cost_fn_val - ), call_loc='LIMIT') + logger.log( + 'debug', + 'Generation: 0 - Population fitness: {:.5f}'.format( + float(population.med_cost_fn_val) + ), call_loc='LIMIT' + ) logger.log('debug', '\tBest fitness: {}'.format( population.best_cost_fn_val ), call_loc='LIMIT') @@ -222,13 +225,15 @@ def limit_genetic(DataFrame, limit_num, vars, population_size, num_generations, ), call_loc='LIMIT') for gen in range(num_generations): + fitnesses = [m.cost_fn_val for m in population.members] + print(fitnesses) population.next_generation(mut_rate, max_mut_amt) if logger is not None: logger.log( 'debug', - 'Generation: {} - Population fitness: {}'.format( + 'Generation: {} - Population fitness: {:.5f}'.format( gen + 1, - population.ave_cost_fn_val + float(population.med_cost_fn_val) ), call_loc='LIMIT' ) From e7772c0a2c7ecaf3d20e1cb0c7bd44ba2a1dffaf Mon Sep 17 00:00:00 2001 From: Travis Kessler Date: Sun, 3 Feb 2019 15:05:15 -0500 Subject: [PATCH 07/15] Updated NaN handling --- ecnet/error_utils.py | 21 +++++++++++++-------- 1 file changed, 13 insertions(+), 8 deletions(-) diff --git a/ecnet/error_utils.py b/ecnet/error_utils.py index 7710d82..9b09b44 100644 --- a/ecnet/error_utils.py +++ b/ecnet/error_utils.py @@ -15,17 +15,26 @@ def calc_rmse(y_hat, y): - return nsqrt((square(_get_diff(y_hat, y)).mean())) + rmse = nsqrt((square(_get_diff(y_hat, y)).mean())) + if isnan(rmse) or isinf(rmse): + return 99 + return rmse def calc_mean_abs_error(y_hat, y): - return(absolute(_get_diff(y_hat, y)).mean()) + mae = absolute(_get_diff(y_hat, y)).mean() + if isnan(mae) or isinf(mae): + return 99 + return mae def calc_med_abs_error(y_hat, y): - return(median(absolute(_get_diff(y_hat, y)))) + medae = median(absolute(_get_diff(y_hat, y))) + if isnan(medae) or isinf(medae): + return 99 + return medae def calc_r2(y_hat, y): @@ -48,8 +57,4 @@ def calc_r2(y_hat, y): def _get_diff(y_hat, y): - diff = asarray(y_hat, dtype=float64) - asarray(y, dtype=float64) - for i, d in enumerate(diff): - if isnan(d) or isinf(d): - diff[i] = nan_to_num(d) - return diff + return asarray(y_hat, dtype=float64) - asarray(y, dtype=float64) From 7d6327b03fa8b990a7d8716e6c6c2e1cf9f3f9e1 Mon Sep 17 00:00:00 2001 From: Travis Kessler Date: Sun, 3 Feb 2019 15:05:43 -0500 Subject: [PATCH 08/15] Removed unnecessary print statements --- ecnet/limit_parameters.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/ecnet/limit_parameters.py b/ecnet/limit_parameters.py index df543cd..d71ae7d 100644 --- a/ecnet/limit_parameters.py +++ b/ecnet/limit_parameters.py @@ -225,8 +225,6 @@ def limit_genetic(DataFrame, limit_num, vars, population_size, num_generations, ), call_loc='LIMIT') for gen in range(num_generations): - fitnesses = [m.cost_fn_val for m in population.members] - print(fitnesses) population.next_generation(mut_rate, max_mut_amt) if logger is not None: logger.log( From a49ed18e2953cb8b82aa21205a62236d7d7fafec Mon Sep 17 00:00:00 2001 From: Travis Kessler Date: Sun, 3 Feb 2019 15:06:08 -0500 Subject: [PATCH 09/15] Updated ABC param bounds; separated config saving --- ecnet/server.py | 38 ++++++++++++++++++++++++-------------- 1 file changed, 24 insertions(+), 14 deletions(-) diff --git a/ecnet/server.py b/ecnet/server.py index 06ea607..58cc70f 100644 --- a/ecnet/server.py +++ b/ecnet/server.py @@ -336,9 +336,9 @@ def tune_hyperparameters(self, target_score=None, num_iterations=50, 'Invalid shuffle type: {}'.format(type(shuffle)) hyperparameters = [ - ('float', (0.01, 0.2)), - ('int', (1000, 25000)), - ('float', (0.0, 1.0)) + ('float', (0.01, 1.0)), + ('int', (1000, 35000)), + ('float', (0.01, 1.0)) ] for _ in range(len(self.vars['hidden_layers'])): hyperparameters.append(('int', (8, 32))) @@ -388,6 +388,8 @@ def tune_hyperparameters(self, target_score=None, num_iterations=50, for idx, layer in enumerate(self.vars['hidden_layers'], 3): layer[0] = new_hyperparameters[idx] + self.__save_config(self.__config_filename) + self._logger.log( 'debug', 'Tuned learning rate: {}'.format(new_hyperparameters[0]), @@ -671,17 +673,9 @@ def save_project(self, filename=None, clean_up=False): 'Project has not been created with create_project()' ) - with open( - path.join(self.__project_name, self.__config_filename), - 'w' - ) as config_save: - dump( - self.vars, - config_save, - default_flow_style=False, - explicit_start=True - ) - config_save.close() + self.__save_config( + path.join(self.__project_name, self.__config_filename) + ) with open( path.join(self.__project_name, 'data.d'), @@ -713,6 +707,22 @@ def save_project(self, filename=None, clean_up=False): call_loc='PROJECT' ) + def __save_config(self, filename): + '''Private method: saves current Server config to specified filename + + Args: + filename (str): path to config .yml save location + ''' + + with open(filename, 'w') as config_save: + dump( + self.vars, + config_save, + default_flow_style=False, + explicit_start=True + ) + config_save.close() + def __open_project(self, project_name): '''Private method: Opens a .prj file, imports data and model configuration, and populates project folder with saved models From f09f5f758ce5a17d47ed5f37707603d47ec78f9c Mon Sep 17 00:00:00 2001 From: tjkessler Date: Sun, 3 Feb 2019 17:48:10 -0500 Subject: [PATCH 10/15] NaN vals originate from TF output, check for NaN there --- ecnet/error_utils.py | 19 +++++-------------- ecnet/model.py | 14 +++++++------- 2 files changed, 12 insertions(+), 21 deletions(-) diff --git a/ecnet/error_utils.py b/ecnet/error_utils.py index 9b09b44..f52dd74 100644 --- a/ecnet/error_utils.py +++ b/ecnet/error_utils.py @@ -15,26 +15,17 @@ def calc_rmse(y_hat, y): - rmse = nsqrt((square(_get_diff(y_hat, y)).mean())) - if isnan(rmse) or isinf(rmse): - return 99 - return rmse + return nsqrt((square(_get_diff(y_hat, y)).mean())) def calc_mean_abs_error(y_hat, y): - mae = absolute(_get_diff(y_hat, y)).mean() - if isnan(mae) or isinf(mae): - return 99 - return mae + return absolute(_get_diff(y_hat, y)).mean() def calc_med_abs_error(y_hat, y): - medae = median(absolute(_get_diff(y_hat, y))) - if isnan(medae) or isinf(medae): - return 99 - return medae + return median(absolute(_get_diff(y_hat, y))) def calc_r2(y_hat, y): @@ -50,8 +41,8 @@ def calc_r2(y_hat, y): except: raise ValueError('Check input data format.') - s_res = nsum(_get_diff(y_hat, y)**2) - s_tot = nsum(_get_diff(y, y_mean)**2) + s_res = nsum(square(_get_diff(y_hat, y))) + s_tot = nsum(square(_get_diff(y, y_mean))) return(1 - (s_res / s_tot)) diff --git a/ecnet/model.py b/ecnet/model.py index 704d30b..ff73bb5 100644 --- a/ecnet/model.py +++ b/ecnet/model.py @@ -23,7 +23,7 @@ from tensorflow import add, global_variables_initializer, matmul, nn from tensorflow import placeholder, random_normal, reset_default_graph from tensorflow import Session, square, train, Variable -from numpy import asarray, isnan, nan_to_num, seterr, sqrt as nsqrt +from numpy import asarray, isinf, isnan, nan_to_num, seterr, sqrt as nsqrt # ECNet imports from ecnet.error_utils import calc_rmse @@ -219,12 +219,10 @@ def fit_validation(self, x_l, y_l, x_v, y_v, learning_rate=0.1, sess.run(optimizer, feed_dict={x: x_l, y: y_l}) current_epoch += 1 if current_epoch % 250 == 0: - valid_rmse = calc_rmse( - sess.run(pred, feed_dict={x: x_v}), y_v - ) - # valid_rmse = self.__calc_rmse( - # sess.run(pred, feed_dict={x: x_v}), y_v - # ) + valid_preds = sess.run(pred, feed_dict={x: x_v}) + if isnan(valid_preds).any() or isinf(valid_preds).any(): + valid_preds = nan_to_num(valid_preds) + valid_rmse = calc_rmse(valid_preds, y_v) if valid_rmse < valid_rmse_lowest: valid_rmse_lowest = valid_rmse elif valid_rmse > valid_rmse_lowest + ( @@ -251,6 +249,8 @@ def use(self, x): saver.restore(sess, self._filename) results = self.__feed_forward(x).eval() sess.close() + if isnan(results).any() or isinf(results).any(): + results = nan_to_num(results) return results def save(self, filepath=None): From e07f3cb27ead5e99923946b1342987137abbfc76 Mon Sep 17 00:00:00 2001 From: Kessler Date: Mon, 4 Feb 2019 15:58:13 -0500 Subject: [PATCH 11/15] Added option for STRING column value data sorting --- ecnet/server.py | 17 +++++++++++++---- 1 file changed, 13 insertions(+), 4 deletions(-) diff --git a/ecnet/server.py b/ecnet/server.py index 58cc70f..9cd4161 100644 --- a/ecnet/server.py +++ b/ecnet/server.py @@ -211,20 +211,29 @@ def create_project(self, project_name, num_builds=1, num_nodes=5, ) def import_data(self, data_filename, sort_type='random', - data_split=[0.65, 0.25, 0.1]): + sort_string=None, data_split=[0.65, 0.25, 0.1]): '''Imports data from ECNet formatted CSV database Args: data_filename (str): path to CSV database sort_type (str): 'random' or 'explicit' (DB specified) sorting - data_split (list): [learn%, valid%, test%] if sort_type == True + sort_string (str): if not None and type == 'random', data points w/ + this STRING column name will be split proportionally + data_split (list): [learn%, valid%, test%] if sort_type == 'random' + (also applies this split for sorted sets) ''' self.DataFrame = ecnet.data_utils.DataFrame(data_filename) if sort_type == 'random': - self.DataFrame.create_sets(random=True, split=data_split) + if sort_string is not None: + self.DataFrame.create_sorted_sets( + sort_string, + split=data_split + ) + else: + self.DataFrame.create_sets(random=True, split=data_split) elif sort_type == 'explicit': - self.DataFrame.create_sets(random=False) + self.DataFrame.create_sets() else: raise ValueError('Invalid sort_type {}'.format(sort_type)) self._sets = self.DataFrame.package_sets() From 38d19a00902415b236d4bc9722824accc267dcd4 Mon Sep 17 00:00:00 2001 From: Kessler Date: Mon, 4 Feb 2019 16:56:32 -0500 Subject: [PATCH 12/15] Housekeeping --- README.md | 2 +- docs/{ => img}/workflow_diagram.png | Bin 2 files changed, 1 insertion(+), 1 deletion(-) rename docs/{ => img}/workflow_diagram.png (100%) diff --git a/README.md b/README.md index 9a51559..3acfd02 100644 --- a/README.md +++ b/README.md @@ -12,7 +12,7 @@ [T. Sennott et al.](https://doi.org/10.1115/ICEF2013-19185) have shown that neural networks can be applied to cetane number prediction with relatively little error. ECNet provides scientists an open source tool for predicting key fuel properties of potential next-generation biofuels, reducing the need for costly fuel synthesis and experimentation.

- +

Using ECNet, [T. Kessler et al.](https://doi.org/10.1016/j.fuel.2017.06.015) have increased the generalizability of neural networks to predict the cetane number for a variety of molecular classes represented in our [cetane number database](https://github.com/TJKessler/ECNet/tree/master/databases), and have increased the accuracy of neural networks for predicting the cetane number of underrepresented molecular classes through targeted database expansion. diff --git a/docs/workflow_diagram.png b/docs/img/workflow_diagram.png similarity index 100% rename from docs/workflow_diagram.png rename to docs/img/workflow_diagram.png From cd2fda360c915878d4e2844c4cc6b3a14e211977 Mon Sep 17 00:00:00 2001 From: Kessler Date: Mon, 4 Feb 2019 16:57:01 -0500 Subject: [PATCH 13/15] Added 'Getting Started' tutorial --- ...tarted with Predicting Fuel Properties.pdf | Bin 0 -> 713307 bytes .../Getting Started/kv_model_v1.0_full.csv | 215 ++++++++++++++++++ .../scripts/limit_input_descriptors.py | 25 ++ .../scripts/train_select_candidates.py | 29 +++ .../scripts/tune_hyperparameters.py | 20 ++ .../Getting Started/scripts/use_project.py | 25 ++ 6 files changed, 314 insertions(+) create mode 100644 docs/tutorials/Getting Started/Getting Started with Predicting Fuel Properties.pdf create mode 100644 docs/tutorials/Getting Started/kv_model_v1.0_full.csv create mode 100644 docs/tutorials/Getting Started/scripts/limit_input_descriptors.py create mode 100644 docs/tutorials/Getting Started/scripts/train_select_candidates.py create mode 100644 docs/tutorials/Getting Started/scripts/tune_hyperparameters.py create mode 100644 docs/tutorials/Getting Started/scripts/use_project.py diff --git a/docs/tutorials/Getting Started/Getting Started with Predicting Fuel Properties.pdf b/docs/tutorials/Getting Started/Getting Started with Predicting Fuel Properties.pdf new file mode 100644 index 0000000000000000000000000000000000000000..43cdc90344627f45d484db7e72a3f126d336b86f GIT binary patch literal 713307 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+DATAID,ASSIGNMENT,Compound Name,Formula,Compound Group,CG2,CAS#,CID,SMILES,Target,RDF145i,GATS5e,E3i,WNSA-3,ATSC1i,SaaS,SpMin8_Bhp,nF9Ring,nBr,nHtCH,P2s,AATSC3c,TPSA,nF12Ring,SsNH3p,MATS2i,MATS6p,minssssC,nT6HeteroRing,RDF150s,JGI2,nssssBem,E3u,E2u,nB,nAcid,SC-3,E2p,VE3_Dzi,ASP-2,SHaaNH,GATS7v,TDB9u,SCH-5,CIC1,nsssP,maxddsN,minHsNH2,SpDiam_Dzv,ATSC2i,TWC,AATSC4p,TDB2i,nHother,RDF155i,nHBint6,minsNH2,SpMin4_Bhs,CrippenLogP,ATSC7m,maxHBint7,maxaaCH,nHBint8,SpMin1_Bhv,SpDiam_DzZ,ETA_Epsilon_4,SHssNH,P1u,nHsSH,VR1_Dzs,MPC3,MATS7m,ATS7e,nHBa,nF8Ring,SpMax2_Bhe,SpMin8_Bhv,SpAD_Dt,RDF75p,RDF65e,TDB8e,TDB4s,SpMin6_Bhm,nBondsQ,R_TpiPCTPC,nssPH,RDF75m,minaasC,SsssSnH,GATS1e,SpMin5_Bhe,L2m,L2u,nHssNH2p,mindCH2,GATS2e,maxssssssSe,minHaaNH,ATSC4i,ETA_dEpsilon_C,minssSnH2,SpMax3_Bhs,PPSA-2,SaaaC,nsssNHp,minHsOH,AATS6m,nsLi,RDF130u,TDB3e,minHBd,maxssssBm,minddssSe,RDF55p,ZMIC4,TIC5,maxHBint10,SpMin7_Bhe,DPSA-1,GATS5i,minaaN,RDF125u,nsSiH3,ETA_Eta_R,SsPbH3,mindssC,SsssGeH,SpMax_Dzi,nT12Ring,MOMI-R,MATS4m,AATS3e,minsI,ETA_dEpsilon_D,AATS1v,SssssNp,TDB5p,SRW10,maxssNH2p,nTRing,AATS8e,TDB7u,RDF95e,ndsCH,GATS8m,SssssGe,MATS5e,ATSC3e,IC5,GATS6i,SdSe,ATSC2s,AMW,ETA_dPsi_A,VE3_Dzv,nBondsD2,GGI4,nHeavyAtom,Mare,ATSC3v,naaNH,MDEC-14,nFRing,SRW9,TDB10r,nC,TDB9v,SIC1,P2e,nHaaNH,AATS0v,ndsssAs,maxsCH3,SP-5,Vm,SM1_Dzp,VP-7,JGI6,ECCEN,VR2_DzZ,GRAV-6,AATS8i,ATS8p,SpMin2_Bhp,SpMax8_Bhv,SpMax6_Bhi,SpMin5_Bhm,maxddsAs,Mv,SaaNH,mindsN,nssssNp,FMF,minHBint3,AATS4i,ATS0e,RDF120i,MATS3e,AATS5s,AATSC1p,maxssPH,minaaNH,maxHsNH3p,GATS8e,AATSC2v,maxssSnH2,nsCH3,AATSC7v,SpMax8_Bhm,SsssssAs,ATS8s,SIC5,SpMax8_Bhs,RDF100v,E1s,VCH-7,GATS8v,MATS8s,RDF105s,AATSC4i,ntCH,AATSC5c,nBondsS,AATS1i,GATS7e,RDF25u,SpAbs_Dzi,TDB9e,ETA_Beta,PetitjeanNumber,C4SP3,SpMin4_Bhv,nsssSiH,TpiPC,VE2_DzZ,nssNH,minsssssAs,nF5Ring,VR1_Dzp,ETA_BetaP_ns_d,minsssPbH,nF12HeteroRing,SpMAD_Dzs,maxHBa,AATS6i,MATS4s,MATS5m,ALogp2,DELS2,nT4HeteroRing,SpAbs_DzZ,minHdCH2,ndssSe,MAXDN,SsAsH2,RDF10i,VR2_Dzs,SsPH2,ZMIC0,MLogP,C1SP2,ETA_EtaP,SpMax7_Bhv,AMR,RDF45m,RPSA,MIC0,SdsssAs,LOBMAX,TDB9s,FPSA-1,JGI5,DPSA-3,AATSC6e,IC4,VR3_Dzi,MDEN-13,nHBint4,ATSC2v,C2SP2,SpMax6_Bhe,nHBDon_Lipinski,MATS8c,ATS4e,maxdssS,maxdsssP,ETA_Shape_Y,RDF145v,SP-0,maxsssNHp,RDF10v,nddC,AATS3v,minssssssS,ATSC0s,AATS4m,TDB6s,SCH-6,SpMin2_Bhm,SpMin1_Bhe,TDB10v,ATSC4c,maxsF,TDB3r,AATS8m,VP-1,SssBe,RDF95v,maxsSiH3,RDF135m,maxssCH2,n11Ring,ndSe,ATS5i,TIC3,TDB4v,AATS5p,ATS2p,nsSnH3,SaasC,maxssssBem,nTG12HeteroRing,nsNH2,RDF70v,RDF100i,minaaSe,Kier2,RDF30p,SpDiam_Dzs,ATS5p,VPC-6,AATS2e,nBondsT,maxssNH,n12Ring,SpMin4_Bhp,nHdNH,SssS,Sp,GGI9,minHBint6,SpDiam_Dze,MDEC-23,minHBint7,nssAsH,RDF145u,RDF105e,MOMI-X,GATS4p,VE1_D,Ai,minsssssP,RDF60m,BCUTp-1l,VE1_Dzp,RDF105m,C2SP3,minssPbH2,maxsPH2,nT8Ring,RDF40i,RDF90s,VR2_Dzp,nsPbH3,SpAD_Dzv,MATS7v,GATS8p,minssAsH,ATSC7e,AATSC1v,minssssBm,mindSe,GRAVH-2,AATSC8c,SpMax4_Bhm,SP-6,AATS3p,RDF145p,ETA_dBetaP,ATSC7p,E1v,RDF150m,SpMin8_Bhi,maxaOm,piPC1,RDF35i,nssssPb,VE1_Dzm,AATS7s,WTPT-2,VE2_Dze,nF10Ring,SpMax7_Bhm,SM1_Dze,WTPT-1,nHsNH2,MATS7i,MATS7p,SCH-7,TDB10i,SsssSiH,SpMax6_Bhv,SpMAD_Dze,SdS,WTPT-4,SHssNH2p,VP-2,AATS8s,WTPT-3,SHdCH2,ATSC3m,ATS7v,TDB5u,RPCG,ATSC7i,AATS2v,SwHBd,RDF15i,nF7Ring,nHBAcc2,SpMin3_Bhi,VE1_Dze,ATSC3p,TDB6r,SRW4,IC2,RDF105i,MATS1m,nBase,minsssCH,SpMax_D,AATS7v,RDF35p,nBondsS3,VR2_Dt,maxsI,ATS6i,GATS8c,SHBint9,VE1_Dzi,minssO,minsssP,TDB7s,ATSC6v,MIC5,RDF90e,MATS3p,ATSC8i,AATSC2p,TDB10e,P1e,ETA_EtaP_F_L,AATSC2c,GATS2m,P1m,RNCS,SsF,maxsLi,nRing,SpDiam_Dzi,n10HeteroRing,RDF90m,MPC10,minHsNH3p,maxtsC,minsssSnH,maxssssssS,RDF155s,MOMI-Y,nHaaCH,RDF75i,MPC4,RDF130e,Kp,MW,geomShape,nG12HeteroRing,maxsNH2,SPC-6,n4HeteroRing,CrippenMR,RDF15v,SHBa,SssSiH2,AATSC8m,maxdsssAs,SC-4,maxssssNp,SpMin5_Bhi,RotBFrac,TDB10p,TSRW,ATS5m,RDF110u,minsSH,naaSe,maxssssPb,ATS3m,minsNH3p,RDF35s,RDF80m,E1p,minaaS,SpMAD_Dzi,RPCS,maxHsSH,minHAvin,Ks,RDF35m,MATS6s,SpMax2_Bhm,E3p,GGI7,ATS6s,Zagreb,SpMin1_Bhp,RDF30v,RDF15e,SpMin3_Bhp,AATSC8i,SssBH,GATS6e,ETA_EtaP_F,minaOm,minHother,maxdssSe,RDF50i,meanI,SpMax4_Bhs,SpMax5_Bhp,EE_Dzp,topoRadius,GATS2c,SsssNHp,SpMin5_Bhv,VC-3,ATSC3s,RDF65s,JGI1,maxssBe,naaCH,SpMin5_Bhp,RDF70p,minsSeH,MDEN-12,MDEC-11,AATS1s,BIC0,ATSC2p,SsssP,SHsSH,nAtomLAC,BIC4,GGI8,ATSC2c,SHBint6,minsssNHp,GATS6m,RDF155v,maxtN,RDF85v,Am,RDF80i,ATSC0m,EE_Dzm,VE1_DzZ,SpMax5_Bhm,SpMax1_Bhm,ATS3v,ndsN,E2v,BCUTc-1l,minddsP,nssssSi,SpMax3_Bhe,ndssS,RDF60v,maxsCl,Ki,CIC3,n9HeteroRing,MOMI-Z,AATS5e,maxddsP,TDB6e,maxsNH3p,nT12HeteroRing,nsF,mindssS,SpMax2_Bhv,maxssSe,nsSH,VCH-5,MATS8e,nAtomLC,ETA_Eta_B,topoShape,GRAV-3,RDF100e,RDF130m,maxaaSe,AATS7m,ATS0v,IC1,maxssO,nF5HeteroRing,ETA_Eta,GRAV-5,MATS5s,nsNH3p,nsBr,RDF15s,piPC5,AATSC4m,RDF80p,SsSH,mintN,SpMin8_Bhe,nHBAcc_Lipinski,MWC3,SpMax6_Bhm,nssGeH2,VE2_Dzm,SdssS,ZMIC2,RDF90i,SssNH2p,SpMAD_Dzm,RDF70i,naaaC,TDB4m,ATS0i,SpDiam_D,SssGeH2,nddssSe,minHCsatu,RDF25v,MWC2,RDF65i,SRW8,VP-6,GATS8s,SssNH,ATS2s,MOMI-YZ,AATS6s,RDF35e,RDF110e,AVP-4,SddsP,MATS4c,RDF20i,RDF30i,WPSA-1,VE2_Dzi,minddC,RDF55v,nT5HeteroRing,minsGeH3,GATS2i,ATSC8v,FPSA-3,MAXDP2,MATS4e,TDB8p,AATSC8e,GATS4i,RDF120v,maxsGeH3,ETA_dEpsilon_B,GGI2,TDB4e,TDB5e,L1u,piPC6,SpMax1_Bhv,Tp,SpMin6_Bhe,TDB6v,P1v,RDF80v,nssSiH2,piPC8,AATSC8p,VR1_Dze,ATS2m,SsssB,SssssSn,C1SP1,MWC8,minsBH2,AVP-0,minsPH2,GATS5s,nHBDon,RDF15u,L1s,RDF50s,AATSC7m,RDF125i,minHsSH,minssCH2,RDF20p,SHBint8,nHsNH3p,ALogP,AATS3s,SHmisc,minHCHnX,SpMax7_Bhs,EE_D,ATSC7v,minssS,RDF15m,SsOH,nT11HeteroRing,AATS8v,TDB1p,AATSC0s,MLFER_L,SHsOH,ETA_Epsilon_5,Ku,SsssPbH,As,RDF85s,MWC10,MPC8,AATSC1s,AATSC5s,SsNH2,TDB10u,nsOm,RDF55i,VE2_D,Sv,RDF115u,ATS3i,RDF95s,nHBint7,ATSC4v,AATS6p,nRotBt,mintCH,n8HeteroRing,minsSnH3,minHdsCH,nHCsats,JGI3,SpMin8_Bhs,MATS2s,AATS6e,SsssCH,minHCsats,nHCHnX,nwHBa,maxHCsatu,RDF125v,maxSm,ASP-6,VR1_DzZ,nsssssAs,MIC4,AVP-1,ATS7i,nssSe,maxdO,SP-4,RDF20v,nHBint3,hmax,minHtCH,nI,maxaasC,SpMax_Dt,VR2_Dzv,TDB5s,SHdNH,E1e,WPOL,VR3_Dzs,C3SP2,JGI7,MDEN-33,RDF40s,SpMin7_Bhp,AATSC0i,Tm,SIC2,AATS4e,AATSC4v,maxwHBa,nAtomP,naaO,RotBtFrac,RDF30m,MAXDP,n8Ring,RDF125m,MATS1p,SpMAD_Dzp,n5Ring,VR1_Dzi,GATS2p,SP-1,RDF20e,SssPH,nF4HeteroRing,Au,AATSC0c,ETA_Beta_ns_d,ETA_dPsi_B,Vu,VP-3,maxsssSnH,VR3_Dt,piPC4,nsAsH2,nN,SM1_Dzm,minHaaCH,RDF90v,AVP-2,ATSC1c,SpMax3_Bhv,TDB6m,n10Ring,RDF65u,WTPT-5,VC-4,SddssS,SpMax4_Bhp,VR3_Dzm,maxsssP,CIC5,Si,AATSC2i,GRAV-4,nT11Ring,RDF55s,RDF20m,nHBint5,GGI3,AATSC6c,SHBint2,geomDiameter,AATS7e,ATSC8c,ATS7s,AATSC6m,AATSC6v,minssBe,MATS5p,maxHsOH,SpAD_Dzm,nP,MDEO-22,RDF55u,AATS4s,SM1_Dzs,SpMax7_Bhe,nssO,SHBint10,SHBint4,minsssN,SpMax5_Bhe,minHssNH,RDF40u,maxddssSe,TDB6i,RDF145s,ETA_AlphaP,SsI,MATS1s,MDEC-13,RDF80e,apol,maxddC,GATS4m,ATSC6p,MPC7,minHBint5,SpMAD_Dzv,ASP-1,ETA_Epsilon_3,L3m,GATS3m,ETA_Eta_R_L,MATS2e,maxHdCH2,Kier1,Spe,SpMax_Dzv,SpMax_DzZ,nsssCH,RDF120m,TDB8i,maxHCHnX,nT10Ring,SRW2,RDF15p,PNSA-2,ATSC0i,ETA_Epsilon_2,SpMax4_Bhi,SssSnH2,L2s,TDB6p,TDB1m,TDB1r,SIC0,SpMax8_Bhp,L3s,maxdS,GGI10,SpMax2_Bhp,nsGeH3,minddsN,RDF50v,AATS0m,SdssSe,AATSC0v,AATS0e,RDF115i,L3u,PPSA-3,RDF130s,VPC-5,RDF135i,RDF25s,ATS8e,MPC6,MATS1e,RDF140s,piPC10,MATS6v,minHBint9,RDF85i,minaaCH,MWC9,MAXDN2,TopoPSA,SpAD_DzZ,RDF150i,maxsssCH,SpMin1_Bhi,VR2_Dzi,nssssSn,ETA_EtaP_B_RC,MATS5i,ATS7p,AATSC3p,AATSC5p,ATSC4e,Mi,ATS6p,RDF115m,ATS4p,TDB5v,ntN,GGI5,ATS2v,BIC3,nBonds2,SpMax8_Bhe,ATSC8p,TDB6u,RDF105p,SpMin6_Bhs,GATS6p,naAromAtom,JGI4,maxaasN,nHsOH,TDB7i,nddsP,MLFER_A,TDB10m,piPC3,RDF140p,RDF10m,ETA_dAlpha_A,C2SP1,Av,C3SP3,AATSC1i,MATS6c,PNSA-3,ATSC5p,nO,maxssBH,RDF20u,RDF75e,VR2_Dzm,minHdNH,nCl,RDF65v,RDF35v,GATS5p,SM1_DzZ,RNCG,BCUTw-1l,minsCH3,AATSC0p,VR3_Dzp,MATS3v,RDF115p,VR1_D,SpMin4_Bhi,maxssGeH2,AATSC7i,ZMIC5,RDF105u,ATS8v,L3p,maxHBint8,nssNH2p,minHssNH2p,maxssS,SHsssNHp,RDF70s,RDF120u,ATSC5v,AATSC7e,AATSC4e,minsAsH2,TDB10s,maxHsssNHp,nssssssS,GATS1i,RDF50e,ATS8m,TDB5i,RDF85e,ETA_dBeta,MATS7s,SsGeH3,MWC6,SpMin1_Bhs,maxHdNH,RDF140m,SRW7,L1i,ATSC1s,WPSA-3,ATS1s,maxsSnH3,Vi,ETA_BetaP_s,ATS1m,nHsssNHp,AATSC1e,RDF115v,RDF10p,GATS1v,maxsssssAs,JGT,L3v,minsssGeH,E3s,nssssssSe,MATS4i,SpMin1_Bhm,SsssAs,maxssAsH,ETA_Shape_P,VE3_DzZ,Ti,VE1_Dt,ATS2i,E2e,RDF60e,SHsNH3p,Dv,SHBint3,ATSC8e,GATS7p,maxHaaNH,AATSC1c,RDF95p,AATSC1m,MATS2m,nHBd,nAtom,mindS,SpAbs_Dze,maxssPbH2,TDB3i,maxHdsCH,SpMAD_Dt,MOMI-XZ,RDF25i,WPSA-2,mintsC,RDF110p,RDF110i,CIC0,nFG12HeteroRing,TDB9p,MATS1c,AATSC3s,RDF25m,nsI,SpMin8_Bhm,BIC2,RDF65m,VP-5,RDF145m,SpMAD_DzZ,SwHBa,VCH-3,minsBr,RDF45e,topoDiameter,MATS1v,VC-6,TDB2s,ATSC5c,VCH-4,Mpe,L3i,minHBint2,nsBH2,SpDiam_Dt,nssBH,AATSC0e,ETA_EtaP_B,SdNH,nssssBm,SdCH2,nRotB,GATS5m,fragC,RDF100m,MATS2p,maxHBint2,HybRatio,SpMax6_Bhs,AATS0s,GATS6v,RDF70u,ETA_Alpha,RDF130p,MATS8m,VE2_Dzp,ATS1p,SHCsats,SpMax3_Bhp,TDB3u,AATSC5m,FNSA-1,TDB8v,MPC9,AATS2s,RDF90u,TDB4r,GATS3i,nHdsCH,nF6HeteroRing,ATS6e,ATSC1p,SddsAs,nBondsS2,SHCHnX,nssssC,TDB3p,TDB4i,RDF60p,ATS8i,nX,AATSC2m,MLFER_S,nHBint10,GATS7m,P2m,SIC4,SpMin5_Bhs,ATS0s,nF4Ring,SpMax8_Bhi,CIC2,SssssBm,RDF30e,MATS2v,nsssB,mindNH,ATSC6m,ATS1e,RDF30u,nT8HeteroRing,SIC3,RDF60s,naOm,GATS4v,MATS7c,AATSC7c,GATS5c,maxsOm,SPC-5,Dm,TDB1v,MATS7e,GATS6s,SssssPb,ATSC1v,SHAvin,StsC,GATS3p,MDEO-11,nssPbH2,TDB7m,ZMIC3,SHtCH,RDF140u,Di,ATSC5m,BIC1,AATSC4c,maxdCH2,MATS6e,ATSC0e,RDF60u,ATSC0v,MIC1,AATSC0m,RDF145e,SssAsH,ATSC4m,ATS3e,nssCH2,minddsAs,L2p,mindsssP,VR3_Dze,AATS7i,nHmisc,AATSC5e,piPC7,StCH,VR2_Dze,EE_Dzi,ATSC6e,ETA_Eta_F_L,RDF150v,AATS4p,mindO,SssssC,RDF135v,Vs,minaasN,SpMin2_Bhi,Sse,SpMax1_Bhp,SpMax_Dze,TDB2u,StN,P1i,maxdSe,maxwHBd,nddsN,GATS1c,nF7HeteroRing,SP-7,SpAbs_Dzs,AATS8p,ATS4s,ATSC6i,minddssS,maxHssNH2p,nG12Ring,Dp,GATS5v,RDF100p,RDF155p,AATS6v,AVP-6,SRW5,RDF155m,SpMax_Dzm,SpMax2_Bhi,Kier3,TDB2v,THSA,MWC7,SpMin6_Bhp,minssBH,ATS2e,SpMin2_Bhe,nT7HeteroRing,bpol,SpMin3_Bhm,BCUTc-1h,naaS,RDF135e,RDF95m,EE_Dzv,Vp,ATSC1m,C1SP3,P2u,RDF155e,E1u,SdO,VAdjMat,maxsssssP,TIC2,GATS8i,n4Ring,n6Ring,AATS2m,Kv,minsssSiH,AATS2i,AATSC2s,De,n3Ring,SHdsCH,TDB3m,GATS3s,nsssSnH,RDF45i,maxHBint5,MATS4v,GATS4s,E3m,AATSC3m,RDF90p,VR1_Dzv,maxsAsH2,WNSA-2,maxHBint3,SM1_Dzi,RDF70m,ndO,nBondsD,SpMin6_Bhv,nAromBond,maxHssNH,maxsSeH,SpAD_Dzs,maxaaNH,SpMax1_Bhs,nsCl,ATS0p,RDF35u,minssGeH2,minwHBd,SddssSe,Ap,ETA_Beta_s,TIC4,MDEC-34,n6HeteroRing,SpMin2_Bhv,SpDiam_Dzp,Du,TIC0,P1s,maxsssSiH,VR2_D,n12HeteroRing,RDF120e,Vv,RDF55e,RDF115s,SssssssS,Tv,geomRadius,RDF10s,ATSC0p,nFHeteroRing,RDF105v,RDF150p,RDF85p,JGI8,minHBint8,SpMax_Dzp,L2v,GGI1,AATSC6i,RDF20s,WPATH,maxsssAs,Sare,L1m,RDF110s,SddsN,RDF45s,RDF25p,minaaaC,JGI10,SpMin3_Bhs,nHssNH,VR3_DzZ,nBondsM,SdsN,ATSC5e,maxaaN,SssssBem,MATS3m,nsssssP,RDF25e,minssNH,SpAbs_Dzv,RDF95u,SdsCH,ATS0m,minsOm,ETA_BetaP,GRAVH-1,minsOH,nddssS,n3HeteroRing,SaaO,MDEC-12,nT5Ring,ndssC,maxHBint4,hmin,SHaaCH,maxaaO,maxHsNH2,ATS3p,ATS5e,nHBAcc,SssPbH2,ATSC7s,ATSC5s,SsLi,RDF155u,RDF65p,RDF135s,nFG12Ring,RDF115e,SpMin7_Bhs,SdsssP,TDB9m,TDB9i,SpMin7_Bhm,VE2_Dt,CIC4,TPC,SssssssSe,VE1_Dzv,SCH-3,ATS3s,RDF75v,SsCl,n11HeteroRing,MATS4p,MDEC-44,EE_DzZ,P2v,minssssSn,VE2_Dzv,maxHAvin,maxHBint6,AATSC3v,TDB8u,L1p,RDF110m,E1m,TDB5m,AATS5i,SRW3,SHBint5,RDF100u,RDF50p,Ae,TDB7e,XLogP,GATS1p,SpMax1_Bhi,MDEN-11,ATSC8s,maxsBr,VE3_D,nT7Ring,L1v,E3e,SaasN,MPC2,SaaCH,nsssAs,RDF150u,TDB8m,minssPH,nS,SaaN,TDB5r,MDEN-23,MATS2c,nF6Ring,TDB1u,ETA_Eta_F,AATS7p,VE3_Dze,MDEC-33,SpAD_D,VABC,SpMax2_Bhs,RDF45u,minssSe,L2i,ndS,TDB7p,JGI9,RDF95i,ATS5v,RDF85m,nT9Ring,minssNH2p,VR1_Dzm,EE_Dze,SdssC,maxaaS,RHSA,MOMI-XY,RDF40p,ATS1v,naasN,ATSC0c,SaaSe,naaN,ASP-0,VC-5,maxdssC,SpMin3_Bhe,MATS3c,RDF85u,SssSe,AATSC7s,SpMin4_Bhe,Te,maxsssB,ASP-4,RDF130v,MATS6i,MIC2,ATSC4s,nHdCH2,VR3_D,MATS1i,nTHeteroRing,Ds,AATSC2e,PNSA-1,nssS,TDB3s,GATS1s,SpMax5_Bhs,GRAV-2,MDEC-22,SC-6,minSm,ETA_Epsilon_1,ATSC8m,AVP-3,ETA_BetaP_ns,RDF125e,AATSC4s,nHeteroRing,AATS0p,VE2_Dzs,n5HeteroRing,RDF70e,SpMax5_Bhi,RDF50u,minssssssSe,ATSC3i,IC3,MLFER_BH,AATS4v,n7HeteroRing,GATS3c,TDB7v,FNSA-3,SHother,ATSC6c,GGI6,SHsNH2,VR3_Dzv,nHCsatu,AATSC7p,GATS3v,maxtCH,WNSA-1,SpMax_Dzs,nsssGeH,GATS7i,GRAV-1,AATS1e,RDF125p,maxHaaCH,maxsssN,minaaO,AATS2p,mindssSe,VE3_Dt,BCUTp-1h,TDB9r,minsPbH3,RDF45p,RDF125s,SpMin3_Bhv,DELS,PPSA-1,EE_Dzs,minssssNp,SPC-4,Tu,Ve,nssSnH2,SRW6,SssssSi,SP-3,ATS1i,maxHtCH,ATS4v,RDF150e,nTG12Ring,nF9HeteroRing,GRAVH-3,MDEO-12,TDB2e,MATS5c,minsLi,SpAD_Dzp,McGowan_Volume,ETA_EtaP_L,AATSC6s,RDF55m,maxddssS,nHBAcc3,TDB4p,Km,RDF80s,gmax,ASP-7,SssO,RDF40m,TDB2r,nsOH,RDF100s,L2e,nsssN,IC0,LOBMIN,SpAbs_Dzp,minHsssNHp,minsCl,ASP-5,RDF60i,TDB7r,MWC4,AATS1p,L1e,ATSC2e,Ts,MATS8p,SpMax7_Bhi,MATS8v,SssCH2,SsssssP,nssBe,LipoaffinityIndex,AVP-5,nF8HeteroRing,gmin,GATS3e,E2s,VE3_Dzm,sumI,maxsPbH3,SaOm,SsOm,maxssssGe,maxHBd,RDF75u,nT9HeteroRing,maxdsN,ATSC1e,RDF120p,SpMin2_Bhs,nF,RDF135u,maxsssGeH,nT6Ring,SHCsatu,GATS6c,ndCH2,maxsBH2,E2i,FPSA-2,ATS6m,BIC5,TDB1e,AATSC5i,maxHmisc,GATS7s,AVP-7,MLFER_E,n7Ring,SpMax3_Bhi,E1i,minsssB,nssssGe,VE1_Dzs,ntsC,minHmisc,MATS3s,minssssSi,AATSC8v,ETA_Eta_B_RC,nsPH2,SpMin7_Bhi,SddC,MWC5,SC-5,naasC,TDB8s,SsSnH3,nT10HeteroRing,maxdNH,ATSC4p,nddsAs,Mse,ATS7m,RDF50m,TDB1s,SsssN,ATS4i,MLFER_BO,AATS5v,MATS3i,MIC3,ATS5s,SpAD_Dze,SsSiH3,ATSC5i,nH,RDF140i,nHAvin,MATS8i,MDEN-22,piPC9,SpMax5_Bhv,SSm,ATS6v,TDB2m,P1p,RDF10u,maxsSH,RDF30s,minsSiH3,VE3_Dzp,nsssPbH,L3e,mindsssAs,RDF80u,TIC1,ATSC3c,ASP-3,ATSC6s,SpAD_Dzi,RDF75s,RDF120s,P2p,AATSC3i,maxssssSn,ETA_Shape_X,SpMax1_Bhe,GATS4c,SpMax3_Bhm,SsCH3,RDF110v,nF11HeteroRing,ATS4m,MATS6m,VCH-6,SpAbs_Dzm,MDEC-24,maxsssPbH,ATSC7c,maxsOH,maxssssSi,RDF140v,SsBr,minHBint10,minssssGe,minssssPb,VR1_Dt,minHBint4,n9Ring,mindsCH,EE_Dt,nHBint9,minHBa,minssssBem,ETA_Psi_1,VP-0,VE3_Dzs,AATS3i,AATSC5v,SsSeH,TDB4u,maxdsCH,nT4Ring,SHBint7,maxHBint9,ETA_dAlpha_B,SpMin4_Bhm,SHBd,RDF10e,SpMax4_Bhv,SP-2,AATS1m,maxHCsats,ETA_Beta_ns,AATSC6p,nsSeH,nF10HeteroRing,maxssSiH2,AATSC8s,FNSA-2,SpDiam_Dzm,RDF40v,GATS7c,SpMin7_Bhv,minsF,ZMIC1,MATS5v,DPSA-2,MPC5,ndNH,minsssAs,ndsssP,SM1_Dzv,ETA_dEpsilon_A,E2m,nHBint2,SpMAD_D,Mp,SCH-4,ETA_Eta_L,maxHother,minwHBa,SpMax4_Bhe,RDF130i,maxaaaC,E3v,GATS1m,SsBH2,nF11Ring,TDB8r,AATSC3e,VPC-4,P2i,nSm,LipinskiFailures,RDF140e,nBonds,Ke,RDF135p,TDB2p,SpMax7_Bhp,TDB1i,GATS2s,SpMax6_Bhp,AATS3m,ATSC2m,maxssssC,SpMin6_Bhi,VP-4,nwHBd,RDF40e,TDB3v,GATS2v,BCUTw-1h,RDF45v,GATS4e,piPC2,AATS5m,AATS0i,minssSiH2 +UMLKV0001,L,PROPANE,C3H8,Normal paraffin,Paraffins,74-98-6,6334,CCC,0.1858,0,0,0.6,-1.83,-2.89,0,0.4,0,0,0,0.23,0,0,0,0,-0.26,0,0,0,0,0,0,0.55,0.59,0,0,0,0.36,-10.54,0.71,0,0,0,0,2.36,0,0,0,4.73,-5.11,33.9,0.07,328.72,0,0,0,0,0.55,1.42,0,0,0,0,1.7,4.73,0.41,0,0.62,0,2000000,0,0,0,0,0,2.7,0.27,5.46,0,0,0,3.43,0.08,0,1,0,0,0,0,1.83,0.94,0.29,0.64,0,0,1.27,0,0,3.66,0,0,1.66,46.03,0,0,0,0,0,0,19.15,0,0,0,0,2.86,0,0,0.94,155.36,0,0,0,0,1.91,0,0,0,2.73,0,2.41,0.38,6.85,0,0,176.49,0,0,4.17,0,0,0,0,0,0,0,0,0,-0.01,0,0,0,-0.12,4.01,0,-10.54,0,0,3,0.91,-66.98,0,0,0,0,0,3,0,0.32,0.23,0,138.11,0,2.13,0,2.17,0,0,0,6,666666.67,5.28,0,0,1.06,0.27,1.21,0.08,0,0.47,0,0,0,0,0,184.92,76.37,0,-0.08,0,-0.05,0,0,0,0,-11.68,0,2,0,0.08,0,0,0,0.55,0,0.56,0,0,0,0,0.41,0,0,10,147.86,0,9.62,5.46,0,1,0.5,0,0.27,0,1.95,0,0,0,0,2000000,0,0,0,2.07,0,0,0.34,0,0.03,0.5,0,5.46,0,0,0.25,0,3.93,666666.67,0,11.87,1.79,0,0.64,0.27,14.71,0,0,6.47,0,1.3,0,0.73,0,11.24,0,0.48,4.35,0,0,-210.24,0,0.94,0,0,60.47,0,0,0,0,2.71,0,0.88,0,58.97,0,1.68,1.02,0,0,1.25,1.47,0,0,0,0.42,0,1.41,0,0,0,0,1.25,0,0,0,15.08,106.66,0,17.04,0,0,0,0,0,1.24613E-319,0,0,2,0.46,5.24,0,0,6.99,0,0,0,0.4,0,0,6.19,0,0,4.73,0,0,0,0,0,66.5,0,0,2.28,0,0,4.48,0,0,1,0,0,0,0.04,0,666666.67,0,5.46,0,0,0,0,-11.91,0,0,14.31,0,0.08,0,0.67,0,-0.33,0,0.39,0,1.21,0,1.1,2.12,0,0,0,1.64,0,0,0.08,0,4.91,0,0,0,0,0,0,0.27,1.82,0,0,0,0.71,0,0,0,-36.02,0,0,0.14,0,99.36,0,1.93,0,0,0.14,0,-0.3,0,2.2,1.69,0,-0.27,0,0,2.73,0,0.7,2,666666.67,0,0,0,0,0,0,0,0,0,0,0,-0.08,0,-0.05,0,0.62,0,0,1.27,0.76,16.24,0,0,0,4.73,0,0,0,0,0,0,0,0,58.74,0,0,0,0,0.48,44.06,0.98,0,0,0,0,15.97,1.93,0,0,0,0,0,0,1.21,0,0,4.85,0,0,0,0,0,84.84,0,1.04,0,0.44,0,1.82,3.5,0,0,0.43,0.15,0,2.33,0.27,0,0,6,1.65,0.22,1.93,0.44,0,0,0,0,0,0,0,0,1.83,0.55,0.4,2.83,1,1.23,0,0.27,0,-0.43,0,0.25,0,0,0.4,2.70674E-319,0,0,0.5,2.1,0.25,-0.94,0,0,3,0.14,0,-0.01,0,0,0,0,0,0,0.51,0,264.14,2.83,0,0.08,3.22,1061.42,0,0.28,-0.17,0,0,1.96,0,0,0,0.42,2.09,0,17.25,0,0,0,0,0,0,0,2.41,0,0,0,0,3,0,1,5,0,0,0,0,1519.22,1.1,0,0,1.91,12.15,0,0,0,1.72,0,9,0,0,0,0.94,0,2.2,0.08,0,0,0,11.01,0,0,1.82,2.476134E-318,0,3.49,1859.72,4.73,0,0,0,1.61,1.95,0,3.5,0,0,0,28,3.41,0,1.65,0,0,0,0.35,1.07,4.16,80.48,0,0,0,0,0,1.27,0,0.02,0.13,0.38,0,0,0,0,0,0,0,23.05,0,1.74,0,3.26,2.35,0.94,0,0.68,0,0,0,0,2000000,272.45,0,0,0,3.89,0,0.9,0,0,0,1.93,1.73,0,0,0,0,1.25,0.34,0,0,-0.19,1.33,0,0,0.55,2.83,0,0,1.93,0,0,0,1.82,0.15,1.27,0,0.7,0.43,0,2.1,0,4.57,0,-0.08,0,0,0,0,0,0,5.17,0,3137.75,0,0,150.71,0,2,0,0,0,0,3,0,0.55,-0.04,0,0,0.2,0,0,0,0,0,0,2000000,0,0.48,0.71,0,0,0,0,0.23,0,0.2,0,0,0,2.73,666666.67,0,0,0.56,0,4.35,0,0,0,0.01,0.4,1.08,1.62,0.49,6.72,16.75,0,0,0,1,0.02,0.13,0,0,-0.27,1.82,0,2000000,1.27,1.41,0.83,0,0,2.14,0,0,0,5.43,0,0,4.35,0,0,0,0,0,0,0.71,0,1.52,0,0,0,0,0,0,0.4,4.35,0,3.46,85.37,-0.28,147.55,0,0,0.07,0,0,0,0,4.3,0,0,0,0,0,0,0,0,5.46,0,0,0,1,-0.06,0.94,0,0,0,0,0.94,0,0.03,0,0,0,0.5,0,-0.49,0,0,10.61,0,0,0,0,0,1.82,0.71,0.41,0.11,0.76,1.41,-0.26,0,3,9.9,2.73,2.73,0,0,0,0,0,1.61,1.93,-16.62,11.93,0.7,1.21,0,0.64,0,54.44,0.38,0.24,0.4,0.42,0,0,2.46,0,0,0,40.08,0,44.65,6.94,0,0.43,5.73,0,0,0,3.74,0,0,-0.27,0,0,0,0,0,0,4.17,0.25,0,5.46,0,0,1.39,666666.67,0,0,0,0,-0.02,0,0.02,7.76,0,0,4,0,0,0,1788.47,0.41,10,0.94,0,0,0,0.55,0,0,0,0,0,0,0,0,0,0,0,0.27,0,0,1.11,0,-0.29,0,-5.52,0,0,0,0.88,0,666666.67,0,0,0,0.47,0,0,0.35,11.89,2.13,0.2,4.35,-0.08,0,2000000,1.21,0,0,0,0,0,0.3,0,0,0,0,0,5.05143E-319,0,0,0,0,0,0,0,0,1.83,0,0,0,0,-1,0,0,3.22,1.62,0,0,0,1.77,-0.76,1.9,21,0,5.7,0.33,385.38,0,0,0,1.3,1.83,0,0.25,0.25,0,0.53,0,0.38,1.78,0,0,0.67,-10.54,2.89,0,2952.44,0.58,0,0,0.85,0,0,0,0,0,0,-6.4,-0.26,0,11,0,5.46,0,484.24,0,1.82,3.86,13.58,15.23,0,0,0,2.61,0,0,-0.29,-0.02,1.04,0,0.08,0.51,0,0,0,1.82,0,0,0,0.01,2,-0.27,0,3.28,0,0,0.9,0.45,0,0,4.73,0,0,0,0,0,0,0,0,2,0,-0.26,0,1,0.55,1.66,0,1.697837E-318,1.5,0,0,0,14.49,0.6,1.6,2.79,0,0.27,0,0,1.56,0,0.35,0.76,0,0,0,-0.53,0,10,0,0,1.91,634.52,0,0,0,-6.28,0.13,0,0,0.18,0.14,0.55,18.25,0,1.21,1.77,0,2.55,-0.26,0,0,0,72.02,2.86,0,0.4,0,0,0,0,0,0,0,0,0.43,229.19,0,0,0,-119.08,0,0,0.76,0,0,0,9.12,0,0,1.82,0,0.33,0,0,0,0.05,0,491.19,9.48,24.01,0,0,81.04,123.33,1,0,0.5,0,4.35,0,0,0,0,0,666666.67,2.83,0,0,0,0.44,0,0,0,5.35,0,0.63,10.55,3.29,2.73,2.03,0,0.61,0,0,0,1.86,0,0,6.22,0,9,0,0,0,0,1.08,0,0,0,0,0,0,0,2.73,2.84,0,218.14,330.97,3.5,0.4,0,125.75,0.76,0,8.75,0.69,0.05,0,0,0,2.83,3.98,-64.03,2,0.23,0,0.56,0,2.58,0,18.54,0,0,0,15.14,0.52,0,164.02,-0.01,1.66,0,0,13.95,0.99,0,0.02,0,0.38,0,0.03,-2,0,2000000,0,-5.5,0,0,1.1956E-320,0,0,0.27,0,0,0,6.2,0,3.31,0,11.92,1.75,0,0,0,1.4,1,5.25,0,0,1.13,4.73,1.7,9.3,0.62,0,666666.67,0,0,3.4,0,0,0,2.14,2.17,1.82,2.2,0,0,0,0,0,0,2.73,0.44,0.5,0,0.45,4,0,10.04,1.23,0,0,0,2.36,0,0,0.35,0,4.35,0,0,0,0,0,-0.08,0,8.68,0,5.46,0,0,440.92,0,0.33,204.85,0,0,0,0,2,0,0,0,0.2,0,0,0,12.02,0,0,0,0,0,0,0,0,0,0,0,0.55,0,0,0,0.08,0,2.98,6,0,0,0,24,0,0,0,0.38,0,2.83,0.21,0,0,0,0,-3.72,0,1.54,0,0.28,0,0,0,0,0,0,2.09,0,2.05,1.83,3.51,0,0,0,-10.54,0,1.45,0.53,0,1,0,0,0,0,0,0,0,0,0,-0.25,0,1.18,0,0,-10.54,0,5.46,60.44,2.57,0.01,0,0.67,0,0,0,0,0,0,0,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+UMLKV0002,L,N-BUTANE,C4H10,Normal 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+UMLKV0056,L,CYCLOPROPANE,C3H6,Naphthene - major structure is saturated 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+UMLKV0057,L,CYCLOBUTANE,C4H8,Naphthene - major structure is saturated 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+UMLKV0058,L,CYCLOPENTANE,C5H10,Naphthene - major structure is saturated ring,Naphthenes,287-92-3,9253,C1CCCC1,0.4927,0,0,0.48,-2.48,0,0,0.4,0,0,0,0.42,0,0,0,0,-0.25,0,0,0,0,0,0,0.43,0.55,0,0,0,0.4,0,0.35,0,0,0,0.18,2.99,0,0,0,8.62,-9.11,62.01,0.11,327.29,0,0,0,0,0.35,1.95,0,0,0,0,1.66,8.62,0.43,0,0.42,0,13.97,5,0,0,0,0,2.73,0.27,28,0,0,0,3.76,0.08,0,1,0,0,0,0,1.4,0.22,0.94,1.46,0,0,1.4,0,0,12.15,0,0,2.63,83.45,0,0,0,0,0,0,19.95,0,0,0,0,19.75,13.77,0,0.94,205.87,0,0,0,0,3.75,0,0,0,6,0,2.87,0.5,6.92,0,0,217.66,0,0,7.15,0,1,0,0,0,0,0,0,0,-0.05,0.92,0,0,-0.42,4.67,0,0,0,0,5,0.92,-500.28,0,0,0,5.89,0,5,0,0.24,0.42,0,161.89,0,0,0,3.32,0,0,0,20,2.79,7.57,0,0,1.61,0.27,1.21,0.49,0,0.51,0,0,0,0.33,0,184.92,104.89,0,-0.25,0,0,0,0,0,0,-12.51,0,0,0,0.08,0,0,0.24,0.67,0,0.55,0,0,0,0,0.61,0,0,15,144.35,0,5.68,12,0,2.5,0,0,0.62,0,3.26,0,0,0,0,13.97,0,0,0,2.4,0,0,0.5,0,2.07,0,0,12,0,0,0,0,4.87,2.79,0,19.75,2.01,0,0.75,0.27,14.56,0,0,6.73,0,1.05,0,0.74,0,14.16,0,0.92,1.32,0,0,-375.21,0,0.94,0,0,134.37,0,0,0,0,3.54,0,1.09,0,72.91,0,0.83,1.02,0,0,1.72,1.45,0,0.01,0,0.51,0,2.5,0,0,0,0,1.5,0,0,0,13.77,116.97,0,38.44,0,0,0,0,0,0,0,0,1.44,2.27,8.62,0,0,7.12,0,0,0,0.53,0,0,8.99,0,0,8.62,0,0,0,0,0,131.89,0,0,4.07,0,0,6.09,0,0,5,0,0,0,5.67,0,2.79,0,12,0,0,0,0,0,0,0,20.26,0,1.19,0,0.78,0,-0.5,0,0.34,0,1.21,0,1.79,3.18,0,0,0,1.94,0,0,0.08,0,9.69,0,0,0,0,0,0,0.27,2.4,0,0,0,1.77,0,0,0,-269.04,0,0,0.1,0,152.26,0,4.74,0,0,0.02,0,-2.24,0,3.43,0.92,0,0,0,0,6,0,0.58,5,3.85,0,0,0,0,0,0,0,0,0,6.73,0,-0.25,0,-0.06,0,0.42,0,0,1.4,0.46,5.76,0,0,1,8.62,0,0,0,0,0,0,0,0,76.34,0,0,5,0,0.3,70.08,0.27,0,0,0,0,23.09,4.73,0,0,0,0,0,0,0.43,0,0,7.7,0,0,0,0,0,262.46,0,1.23,0,0.4,0,2.4,3.88,0,0,0.26,0.08,0,2.46,0.2,0,0,20,1.61,1.34,4.73,0.53,0,0,0,0,0,0,0,0,1.5,1.58,1.39,6.01,2,1.4,0,0.33,0,-0.56,0,0,0,0,0.22,0,0,0,0,1.75,0.24,-1.68,0,0,0,0.24,0,-0.01,0,0,0,0,0,0,1.16,0,403.55,6.01,0,1.19,3.57,2916.41,0,0.34,-0.15,0,0,2.73,0,0,0,0.25,2.99,0,76.27,0,0,0,0,0,0,0,2.51,0,0,0.18,0,0,-0.09,0,6.77,0,0,0,0,2428.42,0.92,0,0,3.75,20.84,0,0,0,4.73,0,13.45,0,0,0,0.94,0,3.71,0.08,0,0,0,19.75,0,0,2.4,0,0,3.82,2483.15,8.62,0,0,0,2.62,3.04,0,5.86,0,0,0,46.25,1,0,2.12,0,0.18,0,0.5,1.37,12.42,134.76,0,0,0,0,0,1.4,0,0.02,0,0.5,0,0,0,0,0,0,0,25.28,0,1.46,0,3.6,2.87,0.94,0,0.44,0,0,0,0,13.97,968.54,0,0,0,7.16,0,0.71,0,0,0,4.74,1.45,0,0,0,0,1.5,0.44,0,0,-1.44,1.25,0,0,0.67,6.01,0,0,4.73,0,0,0,2.23,0.06,2.63,0,0.7,0.25,0,3.74,0,8.54,0,0,0,0,0,0,0,0,7.71,0,6760.8,0,0,500.28,0,0,0,0,0,0,5,0,0.67,-0.25,0,0,0.2,0,0,0,0,0,0,13.97,0,6.73,0.5,0,0,0,0.88,0.3,0,0.2,0,0,0,14,2.79,0,0,0.54,0,1.32,0,0,0,1.73,0.4,1.21,2.03,0.24,6.72,25.01,0,0,0,0,0.33,0,0,0,0,2.4,1,13.97,1.4,2.5,1.06,0,0,3.8,0,0,0,8.51,1.25,0,1.48,1.79,0,0,0,0,0,0.35,0,2.51,0,0,0,0,0,0,1.39,1.32,0,2.99,115.14,-0.3,434.13,0,0,0.09,0,0,0,0,4.22,0,0,0,0,0,0,0,0,12,0,0,0,1,0,0.94,0,0,0,0,1.78,0,3.89,0,0,0,0.5,0,0,0,0,15.47,0,0,0,0,0,2.4,0.5,0.43,0.15,1.05,2.5,-0.25,0,3.2,13.63,6,6,0,0,0,0,0,2.4,4.73,-29.1,18.22,0.7,1.98,0,1.45,0,82.09,0.46,0.24,0.4,0.56,0,0,2.55,0,0,0,48.77,0,50.03,6.99,0,0.57,8.34,0,0,0,3.84,0,0,0,0,0,0,0,0,0,7.85,0,0,12,0,0,1.39,2.79,0,0,0,0,-0.06,0,0.05,7.68,0,0,8.89,0,0,0,4567.74,0.24,15,0.94,0,0,0,0.67,0,0,0,0,0,0,0,0,0,1.79,0,0.34,0,0,2.04,0,0,0,-5.82,0,0,0,1.13,0,2.79,0,0,0,0.34,0,0,0.2,11.9,0,0.22,1.32,-0.25,0,13.97,0.02,0,0,19.75,0,0,0.39,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.4,0,0,0,0,-2.5,0,0,5.77,1.53,0,0,4.26,1.5,0,3.56,26.25,0,9.03,0.5,842.39,0,0,0,1.61,1.4,0,0,0.32,0,0.42,0,0.5,1.72,0,0,0,0,3.61,0,4621.01,0.54,0,0,0.81,0,0,0,0,0,0,0,-0.25,0,15,0,12,0,482.34,0,5.6,1.73,7.19,35.58,0,0,0,2.99,0,0,0,-0.01,2.4,0,0.08,0.24,0,0,0,2.4,0,0,0,0,2,0,0,3.37,0,0,0.91,0.61,0,0,18.62,0,0.01,-0.02,0,0,0,0,0,5,0,-0.25,0,1,0.67,1.42,0,0,2.5,0,0,0,25.08,1,2.55,2.88,0,0.26,0,0,1.54,0,0.39,1.05,0,0,0,0,0,15,0,0,2.32,695.83,0,0,0,-6.73,0.28,0,0,0.46,0.24,0,21.25,0,1.21,2.99,0,8.29,-0.25,0,0,0,108.88,9.1,0,0.24,0,0,0,0,0,0,0,0,0.49,298.81,0,0,0,0,0,0,1.05,0,0,0,19.75,0,0,1.65,0,0.24,0,0,0,0.08,0,750.42,6.73,26.9,0,0,269.04,276.72,5,0,1.24,0,1.32,0,0,0,0,0,2.79,6.01,0,0,0,0.44,0,0,0,8.39,0,1.39,14.44,3.62,6,2.15,0,0.42,0,0,0,1.4,0,0,12,0,20,0,0,0,0,1,0,0,0,0,0,2.4,0,6,2.84,0.64,345.59,426.33,6.46,0.4,0,213.65,1.45,0,10.93,0.76,0.05,0,0,0,6.01,5.98,0,0,0.42,0,0.55,0,3.32,0,13.77,0,0,0,32.28,0.32,0,154.03,-0.01,1.5,0,0,20.25,1.05,0,0,0,0.5,0,0.03,-6.73,0,13.97,0,-12.41,0,0,0,0,0,0.27,0,0,0,12,0,3.67,0,18.39,2.33,0,0,0,2.51,2.5,13.77,0,0,1.66,8.62,1.53,13.77,0.42,0,2.79,0,0,5.07,0,0,0,2.61,3.31,2.69,3.35,0,0,0,0,0,0,6,1.15,0,0,0.75,15,0,13.8,0.94,0,0,0,2.91,0,0,0.35,0,1.32,0,0,0,0,0,-0.25,0,5.32,0,12,0,0,731.48,0,0.5,410.36,0,0,0,0,0,1,0,0,0.2,0,0,0,31.16,0,0,0,0,0,0,0,0,0,0,0,0.67,0,0,0,0.08,0,2.99,25,0,0,0,50,0,0,0,0.5,0,6.01,0.44,0,0,0,0,-12.51,0,1.24,0,0.23,0,0,0,0,0,0,3.72,0,2.85,1.4,3.78,0,0,0,0,0,1.15,0.41,0,5,0,0,0,0,0,0,0,0,0,-0.25,0,1.24,0,0,0,0,12,82.68,2.63,0,0,1.5,0,0,0,0,0,0,0,0,13.97,6.01,0,0,1,1.73,0.62,3264.95,0,0.02,0,0,0.71,0,0,0.17,-0.25,0,0,0,0.17,3.46,0,0.18,0,0,6.73,0.56,0,1.32,0,0,1.51,0,110.23,0,3.66,1.4,1.58,17.62,7.07,0,0,0.43,0,0.25,0,0,0.03,0,1.23,0,0,0,1.98,0,0,-12.15,0.92,0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+UMLKV0059,L,METHYLCYCLOPENTANE,C6H12,Naphthene - major structure is saturated ring,Naphthenes,96-37-7,7296,CC1CCCC1,0.5646,0,0,0.46,-1.41,0,0,0.4,0,0,0,0.29,0,0,0,0,-0.13,0,0,0,0,0.06,0,0.41,0.52,0,0,0.29,0.36,-1.76,0.34,0,0,0,0.14,2.83,0,0,0,12.99,-5.47,68.28,0.02,327.17,0,0,0,0,0.38,2.2,0,0,0,0,1.74,12.99,0.43,0,0.58,0,42.47,7,0,0,0,0,3.03,0.27,36.2,0,0,0,4.51,0.36,0,1,0,0,0,0,1.42,0.01,0.81,1.31,0,0,1.3,0,0,4.86,0,0,2.6,94.8,0,0,0,0,0,0,20.46,0,0,0,0.16,21.59,39.06,0,0.94,238.4,0,0,0,0,5.23,0,0,0,8.82,0,3.29,0.11,6.98,0,0,217.66,0,2.17,7.79,0,1,0,0,0,0,0,0,0.5,-0.08,2.17,0,0,-0.02,4.67,0,-1.76,0,0,6,0.92,-725.41,0,0,0,6.22,0,6,0,0.32,0.29,0,161.89,0,2.34,0.29,4.94,0,0,0,29,7.31,8.24,0,0,1.61,0.27,1.77,0.62,0,0.51,0,0,0,0.28,0,176.55,125.86,0,-0.3,1,0,0,0,0,0,-6.25,0,1,0,0.08,0,0,0.52,0.64,0,0.51,0,0,0,0,0.13,0,0,18,144.35,0,10.62,17.64,0,3,0.33,0,0.62,0,3.58,0.01,0,0,0,43.83,0,0,0,3.21,0,0,0,0.5,0,0.68,0,17.64,0,0,0.29,0,5.81,7.08,0,23.7,2.12,0,0.87,0.27,23.26,0.22,0,6.73,0,1.28,0,0.82,0,11.58,0,2.28,2.27,0,0,-225.13,0,1.56,0,0,259.29,0,0,0.17,0,4.41,0,1.3,0,94.9,0,1.49,3.93,0,0.14,1.72,1.56,0,0.01,0,0.61,0,2.89,0,0,0,0,1.49,0,0,2219.01,48.3,210.32,0.44,47.13,0,0,0,0,0,0,0,0,1.63,3.26,14.18,5.34,0,7.12,0,0,0,0.53,0,0,10.79,0,0,12.99,2.83,0,0,0,0,222.17,0.56,0.05,5.98,0,0,5.66,0.05,0,4,0,0,0,9.61,0,7.31,0,17.64,0,0,0,0,0,0,0,22.17,0,2,0,0.92,0,-0.5,0,0.35,0,1.21,0,1.95,6.46,0,0.05,0,1.93,0.01,0,0.08,0,11.58,0,0,0,0,0,0,1.07,2.94,0,0,0,2.39,0,0,0,-390.1,0,4.87,0.1,0,158.51,0,5.63,0,0,0.65,0.05,-3.24,0,3.71,2.35,0,0,0,1.05,8.82,0,1.43,6,5.16,0,0,0,0,0.05,0,0,0,0,15.02,0,-0.3,0,-0.03,0,0.58,0,0,1.3,0.66,8.62,0,0,1,12.99,0,0,0,0,0,0,0,0,167.64,0,0,7,0,0.4,84.09,0.62,0,0,0,0,27.63,5.62,0,0,0,0,0,0,0.18,0,0,8.25,12.19,0,0,0,0,646.83,0,2.57,0,0.4,0,2.94,1.95,0,0,0.37,0.24,0,2.78,0.2,0,0,26,1.7,1.93,5.63,1.05,0,0,0,0,0,0,0,3.82,1.56,2.25,1.39,8.82,2,1.24,0,0.48,0.29,-0.71,0,0.17,0,0,0.38,0,0,0,0,1.82,0.22,-1.01,0,0,0,0.55,0,-0.01,0,0,0,0,0,0,1.9,0,484.26,8.82,0.05,1.19,3.63,4650.25,0,0.3,-0.15,0,0,2.73,0,0,0,0.36,1.49,0,80.99,6.72,0,0,0,0,0,0,2.83,0,0,0.14,0,0,0.02,0.5,7.19,0,0,0,0,2914.11,1.34,0,0,5.23,23.66,0.41,0,0,5.21,1.1,2.83,0,0,0,0.94,0,4.01,0.94,0,0.01,0,16.92,0,0,2.94,0,0,16.36,2979.78,12.99,0,0,0,4.66,3.3,0,6.39,0,0,0,56.08,2.07,0,4.5,0,0.16,0,0.1,1.66,17.9,112.88,0.01,0,0.08,0,0,1.3,0,0.02,0.34,0.11,0,0,0.56,0,0,0,0.44,25.39,32.74,2.57,0,3.65,3.75,0.37,0,0.62,0,0,0,0,43.83,1283.32,0,0,0,7.75,0,0.73,0,0,0,5.63,2.56,1.08,0,0,0,1.49,0.54,0,0,0.07,1.39,0,0,0.64,8.82,0,0,5.62,0,0,0,2.23,0.08,2.9,0,0.7,0.36,0,5.54,0,9.24,0,-0.02,0.03,0,0,0,1.49,0.01,9.25,0,8054.46,0,0,200.11,0,1,0,0,0,0,6,0.11,0.64,-0.01,0,1.05,0.2,0,0,0,0,0,0,43.83,0,11.47,0.48,0,0,0,1.13,0.36,0,0.2,0,0,0,18.1,7.31,4.87,0,0.51,2,2.25,0,0,0,3.12,0.4,1.21,2.8,0.56,6.82,5.27,0,0,0,0.17,0.47,0.34,0,0,0,2.94,1,43.83,1.3,2.89,1.29,0,0,5.62,0,0,0,12.03,1.64,0,2.06,2.08,0,0,0,0,0,0.34,0,2.51,0,0,0,0,0,0,2.12,2.27,0,2,138.17,-0.15,559.89,0,0.42,0.11,0,0.22,0,0,5.45,0,0,0,0,0,0,0.5,0,17.64,0,0,1.02,1.18,-0.09,0.94,0,0,0,0,1.78,0,6.84,0,0,0,0.5,0,-0.29,1,0,18.56,0,0.56,0,0,0,2.94,0.48,0.43,0.16,1.21,2.89,-0.13,0,4.17,16.35,8.82,8.82,1,0,0,0,0,2.56,5.62,-20.59,21.87,0.7,2.52,0,1.3,0,82.18,0.46,0.22,0.4,0.57,0,0,2.86,0,0,0.19,48.77,0,50.03,6.99,0,0.58,7.79,0,0.43,0,7.03,0,0,0,0,0,0,0,0,0,8.49,0.29,0,17.64,0,1.05,1.51,7.31,0,0.02,0.5,0,-0.07,0.11,0.02,7.68,0,0,23.58,151.46,0,0,5706.41,0.64,18,0.94,0,0,0,0.1,0,0,0,0,0,0,0,0,0,2.08,0,0.4,0,0,3.16,1,0,0,-3.79,1.34,0,0,1.37,0,7.31,0,0,0,0.89,0,0,0.2,11.9,2.34,0.22,2.27,-0.3,0,43.83,0.02,0,0,17.32,0,0,0.4,0,0,0,0,0,0,0,300.17,0,0,0,0,0,0,1.42,2.34,0,901.07,0,-3,0,0,6.25,1.65,0,0,4.44,2.63,-0.44,2.89,32.75,0,12.74,0.5,1010.87,0,0,0,1.92,1.42,0,0.34,0.33,0,0.4,0,0.11,1.8,0,0,0.17,-1.76,4.59,0.06,5550.68,0.51,0,0,0.79,0,0,0,0,0,0,0,-0.13,0,18,0,17.64,0,476.29,0,6.03,2.74,13.54,35.14,0,0,0,3.25,0,0,-0.06,-0.01,4.21,0,0.08,0.56,0,0.29,0,2.94,0,0,0,3.04,3,0,0,3.44,0.01,0,0.91,0.61,0,0,25.29,0,0.01,0,0,0,0,0,0,6,0,-0.13,0,1,1.31,1.49,0,0,3,0,0,0.01,30.1,1.2,2.55,2.92,13.45,0.18,0,0,1.56,0,0.54,1.21,0,0,0,0,0,18,0,0,2.82,650.42,0,0,0,-3.36,0.24,0,0,0.29,0.55,0.21,26.78,0,1.21,1.82,0,11.94,-0.13,0,0,0,130.65,13.11,0,0.64,0,0,0.56,0,0,0,0,0.43,0.49,299.11,0,0,0,0,0,0,1.21,0,0,0,18.06,0,0,1.55,161.42,0.32,0,0,0,0.09,0,900.51,11.74,26.9,0,0,107.61,342.03,4,0,1.09,0,2.27,0,0,0,0,0,7.31,8.82,0,0,0,0.62,0,0,0,11.88,0,1.39,17.33,3.67,8.82,2.15,0,0.57,0,0,0,1.47,0,0,19.32,0,45,0,0,0,0,0.96,0,0,0,0,0,2.4,0,8.82,3.13,0.98,364.77,370.67,6.99,0.09,0,256.4,1.45,0,13.12,1.23,0.05,0,0,0,8.82,8.56,0,1,0.29,0,0.52,0,3.58,0,42.3,0,0,0,35.65,0.42,0,154.19,0,1.41,0,0,44.25,1.15,0,4.11,0,0.11,0.82,0.03,-7.96,0,43.83,0,-7.63,0,0,0,0,0,0.19,0,0,0,19.26,0,3.68,0,22.07,4.89,0,0,0,3.82,3,41.06,0,0,1.66,12.99,1.45,16.53,0.58,0,7.31,0,0,7.32,0.91,0,0,3.46,3.35,3.21,4.03,0,0,0,0,0,0,8.82,1.01,1,0,0.85,26,0,16.56,1.84,0,0,2.03,5.23,0,0,0.84,0,2.27,0,0,0.03,0,0,-0.3,0,9.93,0,17.64,0,0,877.78,0,0.5,491.44,0,0,0,0,1.63,1,0,0,0.2,0,0,0,45.2,80.62,0,0,0,0.41,0,0,0,0,0,0,0.64,0,0,0,0.08,0.01,1.89,35,0,0.05,0,68.33,0,0,0,0.11,0,8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+UMLKV0060,L,ETHYLCYCLOPENTANE,C7H14,Naphthene - major structure is saturated 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+UMLKV0061,L,"CIS-1,2-DIMETHYLCYCLOPENTANE",C7H14,Naphthene - major structure is saturated 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+UMLKV0062,L,"TRANS-1,2-DIMETHYLCYCLOPENTANE",C7H14,Naphthene - major structure is saturated ring,cyclopentanes,822-50-4,252359,CC1CCCC1C,0.587,0,0,0.47,-0.33,0,0,0.4,0,0,0,0.24,0,0,0,0,-0.04,0,0,0,0,0.12,0,0.43,0.5,0,0,0.47,0.34,-23.87,0.32,0,0,0,0.12,2.96,0,0,0,15.93,-1.82,73.8,-0.04,353.14,0,0,0,0,0.74,2.44,0,0,0,0,1.79,15.93,0.43,0,0.63,0,2000013.39,10,0,0,0,0,3.04,0.27,45.45,0,0.82,0,5.08,0.56,0,1,0,0,0,0,1.43,0,0.77,1.28,0,0,1.22,0,0,-13.36,0,0,2.95,104.86,0,0,0,0,0,0,21.82,0,0,0,0.97,19.1,58.73,0,0.46,273.36,0,0,0,0,6.93,0,0,0,11.72,0,3.69,-0.2,7.02,0,0,217.66,0,1.96,8.3,0,1,0,0,0,0,0,0,0.5,-0.08,2.8,0,0,0.07,4.67,0,-23.87,0,0,7,0.92,-725.41,0,0,0,6.5,0,7,0,0.33,0.24,0,161.89,0,2.36,0.47,7.15,0,0,0,36,285716.42,8.81,0,0,1.63,0.27,1.92,0.64,0,0.51,0,0,0,0.24,0,170.16,146.84,0,-0.25,1,0,0,0,0,0,-1.79,0,2,0,0.08,0,0,0.64,0.63,0,0.5,0.12,0,0,0,-0.24,0,0,21,144.35,0,13.68,23.43,0,3.5,0.33,0,0.98,0,3.87,0,0,0,0,2000014.94,0,0,0,3.93,0,0,-0.31,0.5,0.24,1.44,0,23.43,0,0,0.32,0,6.78,285716.2,0,27.65,2.23,0,0.99,0.94,28.89,0.11,0,6.73,0,1.45,0,0.94,0,8.5,0,2.8,10.16,0,0,-75.04,0,1.72,0,0,386.61,0,0,0.29,0,5.28,0,1.52,0,113.95,0,2.15,6.17,0,0.24,1.74,1.62,0,-0.02,0,0.71,0,3.3,0,0,0,0,1.47,0,0,6102.28,58.73,264.26,0.44,55.83,0,0,0,0,0,0,0,0,1.85,2.83,19.04,14.67,0.47,7.12,0,0,0,0.91,0,0,12.59,0,0,15.93,3.78,0,0,0,0,330.32,0.99,0,8.2,0,0.01,5.97,0,0,3,0,0,0,12.96,0,285716.42,0,23.43,0,0,0,0,0,0,0,22.55,0,2.16,0.12,1.04,0,-0.5,0,0.37,0,1.21,0,2.08,7.12,0,0,0,1.92,0,0,0.81,0,13.45,0,0,0,0.12,0,0,1.25,3.35,0,0,0,2.89,0,0,0,-390.1,0,4.42,0.08,0,162.98,0,6.45,0,0,0.82,0,-3.24,0,3.93,2.53,0,0,0,1.01,11.72,0,2.84,7,285716.34,0,0,0,0,0,0,0,0,0,15.77,0,-0.25,0,-0.01,0,0.63,0,0,1.22,0.71,1.37,0,0,1,15.93,0,0,0,0,0,0,0,0,281.56,0,0,9,0,0.49,98.11,0.85,0,0,0.47,0,32.18,6.44,0,0,0,0,0,0,0.17,0,0,8.7,33.53,0,0,0,0,1152.27,0,3.78,0,0.41,0,3.35,1.67,0,0,0.45,1.35,0,2.79,0.23,0,0,32,1.75,1.75,6.45,1.19,0,0,0,0,0,0,0,3.27,1.6,2.37,1.92,11.72,2,1.13,0,0.49,0.47,0.19,0.36,0.21,0,0,0.39,0,0,0,0.33,1.87,0.21,-0.34,0,0,0,0.64,0,0,0,0,0,0,0,0,2.94,0,564.97,11.72,0,1.78,3.67,6609.22,0,0.29,-0.16,0,0,3.02,0,0.14,0,0.44,1.6,0,102.78,6.72,0,0,0,0,0,0,2.84,0,0,0.12,0,0,0.11,0.5,7.27,0,0,0,0,3399.79,1.44,0,0,6.93,26.14,0.39,0,0,6.1,1.61,-5.28,0,0,0,0.94,0,4.26,1.13,0,0,0,19.73,0,0,3.35,0,0,23.49,3476.41,15.93,0,0,0,5.88,3.5,1.34,6.8,0.12,0,0,65.58,2.74,0,5.65,0,0.15,0,-0.2,2.2,14.33,91.39,0,0,0.58,0,0,1.22,0,0.02,0.36,-0.2,0,0,0.99,0,0,0,1.11,25.69,29.68,3.41,0.69,3.7,4.66,0.05,0,0.67,0,0,0,0,2000014.94,1598.09,0,0,0,8.23,0,0.75,0,0,0,6.45,3.4,1.23,0,0,0,1.47,0.72,0,0,0.49,1.49,0,0,1.18,11.72,0,0,6.44,0,0,0,2.58,0.1,3.17,0,0.7,0.44,0,7.63,0,9.82,0,-0.04,0.04,0,0,0,5.06,0,10.79,0,9353.57,0,0,-550.31,0,2,0,0,0,0,7,0.09,0.63,0.02,0,2.03,0.2,0,0,0,0,0,0.12,2000014.94,0,15.77,0.47,0,0,0,1.33,0.48,0,0.2,0,0,0,22.73,285716.42,4.42,0,0.5,5,10.16,0,0,0,5.25,0.01,1.21,3.65,0.58,6.9,-9.83,0,0,0,0.29,0.53,0.36,0,0,0,3.35,1,2000014.94,1.22,3.3,1.71,0,0,7.74,0,0,0,16.29,2.29,0,10.16,2.3,0,0,0,0,0,0.32,0,2.82,0,0,0.92,0,0,0,2.27,10.16,0,1.6,161.2,-0.04,683.21,0,2.03,0.15,0,0.44,0,0,6.47,0,0,0,0,0,0,0.5,0,23.43,0,0,3.73,1.36,-0.18,1.46,0,0,0,0,2.19,0,9.76,0,0,0,0.5,0,-0.41,2.83,0,21.66,0,0.99,0,0,0,3.35,0.47,0.43,0.28,1.26,3.3,-0.04,0,5.14,19.08,11.72,11.72,2,0,0,0,0,2.71,6.44,-6.95,25.51,0.7,2.64,0,1.27,0,95.76,0.53,0.21,0.4,0.71,0,0,2.87,0,0,0.39,48.77,0,50.03,6.99,0,0.72,7.44,0,1.04,0,8.35,0,1,0,0,0,0,0,0,0,9.02,0.32,0,23.43,0,1.01,1.57,285716.42,0,0.03,0.5,0,-0.06,0.11,-0.06,7.68,0,0,42.29,137.33,0,0,6845.08,0.64,21,0.94,0,0,0,0.19,0,0,0,0,0,0,0,0,0,2.4,0,0.47,0,0,4.61,2,0,0,-1.06,3.69,0,0,1.81,0,285716.42,0,0,0.07,2.22,0,0,0.17,11.89,2.36,0.22,10.16,-0.25,0,2000014.94,0.48,0,0,19.1,0,0,0.53,0,0,0,0,0,0,0,825.47,0,0,0,0,0,0,1.43,2.21,0,816.96,0,-3.5,0,0,6.64,1.73,0,0,4.6,3.47,-0.87,2.32,39.28,0,17.2,0.5,1179.35,0,0,0,2.24,1.43,0,0.43,0.45,0,0.41,0,-0.2,1.85,0,0,0.29,-23.87,5.55,0,6480.35,0.49,1.66,0,0.83,0,0,0,0,0,0,0,-0.04,0,21,0,23.43,0,495.12,0,6.49,3.21,17.39,32.73,0,0,0,3.47,0,0,-0.11,0,5.2,0,0.08,0.58,0.01,0.47,0,3.35,0,0,0,4.28,3,0,0,3.74,0.02,0,0.91,0.75,0,0,32.16,0,0.01,0.02,0,0,0,0,0,7,0,-0.04,0,1,1.46,1.54,0,0,3.5,0,0,0,35.11,1.4,2.85,3.1,13.45,0.06,0,0,1.56,0,0.63,1.26,0,0,0,0,0,21,0,0,3.32,631.01,0.3,0,0,-0.96,0.2,0,0,0.21,0.64,0.24,32.31,0,1.21,1.86,0,9.7,-0.04,0,0,0,152.43,10.61,0,0.64,0.73,0,0.99,0,0,0,0,1.04,0.54,347.16,0,0,0,0,0,0,1.26,0,0,0,19.1,0,0,1.52,443.91,0.33,0,0,0,0.11,1.86,1050.59,12.96,26.9,0,0,-295.94,407.35,3,0,1.07,0,10.16,0,0,0,0,0,285716.42,11.72,0,0,0,0.76,0,0,0,16.07,0,1.42,20.21,3.71,11.72,2.32,0,0.63,0,0,0,1.54,0,0,27.63,0,76,0,0,0,0,0.98,0,0,0,0,0.12,2.4,0,11.72,3.14,0.96,413.11,312.17,7.43,0.33,0,299.15,1.48,0,15.3,1.36,0.06,0,0,0,11.72,11.85,0,2,0.24,0,0.51,0,3.81,0,53.22,0,0,0,38.05,0.51,0,154.29,0,1.4,0,0,63.8,0.97,0,6.67,0,-0.2,1.41,0.06,-6.73,0,2000014.94,0,-2.17,0,0,0,0,0,0.42,0,0,0,27.51,0,3.7,0,25.75,5.96,0,0,0,5.46,3.5,58.73,0,0,1.68,15.93,1.43,19.28,0.63,0,285716.42,0,0,10.25,3.41,0,0,4.35,3.49,3.61,4.7,0,0,0,0,0,0,11.72,0.98,1.5,0,1.12,40,0,19.32,2.6,0,0,2.13,6.66,0,0,0.99,0,10.16,0,0,0.09,0,0,-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+UMLKV0063,L,N-PROPYLCYCLOPENTANE,C8H16,Naphthene - major structure is saturated 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+UMLKV0064,L,CYCLOHEXANE,C6H12,Naphthene - major structure is saturated ring,Naphthenes,110-82-7,8078,C1CCCCC1,0.9407,0,0,0.41,-1.37,0,0,0.4,0,0,0,0.43,0,0,0,0,-0.25,0,0,0,0,0,0,0.36,0.53,0,0,0,0.39,-20.92,0.35,0,0,0,0,3.25,0,0,0,13,-10.93,65.64,0,327.82,0,0,0,0,0.23,2.34,0,0,0,0,1.91,13,0.43,0,0.43,0,22.42,6,0,0,0,0,2.98,0.27,42,0,0,0,4.26,0.49,0,1,0,0,0,0,1.42,0.04,1.22,1.77,0,0,1.42,0,0,0,0,0,2.9,98.15,0,0,0,0,0,0,20.11,0,0,0,0,23.7,16.53,0,0.94,241.28,0,0,0,0,5,0,0,0,9,0,3.24,0,6.95,0,0,217.66,0,1.93,7.63,0,1,0,0,0,0,0,0,0.5,-0.03,0.92,0,0,-0.5,4.67,0,-20.92,0,0,6,0.92,-300.17,0,0,0,0,0,6,0,0.22,0.43,0,161.89,0,0,0.75,4.75,0,0,0,36,3.74,8.22,0,0,1.23,0.27,1.9,0.67,0,0.51,0,0,0,0.33,0,174.32,125.86,0,-0.12,1,0,0,0,0,0,-12.51,0,0,0,0.08,0,0,0.22,0.67,0,0.52,0,0,0,0,0,0,0,18,144.35,0,21.42,18,0,3,0,0,0.52,0,3.61,0,0,0,0,22.42,0,0,0,3,0,0,0,0.5,2.99,0,0,18,0,0,0,0,5.72,3.74,0,23.7,2.12,0,0.83,0.27,17.47,0,0,6.73,0,1.13,0,0.82,0,11.8,0,0.92,1.87,0,0,-450.25,0,1.69,0,0,246.65,0,0,0,0,4.24,0,1.28,0,93.53,0,1,4.71,0,0.13,1.37,1.74,0,0,0,0.58,0,3,0,0,0,0,1.5,0,0,2219.01,16.53,215.48,0.44,46.13,0,0,0,0,0,0,0,0,2.22,3.23,13,5.34,0,7.12,0,0,0,0.43,0,0,10.79,0,0,13,0,0,0,0,0,204.59,0.71,0,5.64,0,0,6.45,0,0,6,0,0,0,8.84,0,3.74,0,18,0,0,0,0,0,0,0,22.15,0,1.46,0,0.9,0,-0.5,0,0.35,0,1.21,0,1.95,14.79,0,0,0,1.97,0,0,0.08,0,11.81,0,0,0,0,0,0,1.19,3,0,0,0,2.12,0,0,0,-161.42,0,4.35,0.08,0,152.26,0,5.61,0,0,0.93,0,-1.34,0,3.61,0.92,0,0,0,0,9,0,4.89,6,666667.33,0,0,0,0,0,0,0,0,0,6.73,0,-0.12,0,-0.06,0,0.43,0,0,1.42,0.47,4.29,0,0,1,13,0,0,0,0,0,0,0,0,116.68,0,0,6,0,0.32,84.09,0.26,0,0,0,0,27.7,5.6,0,0,0,0,0,0,0.14,0,0,7.92,12.19,0,0,0,0,747.75,0,8.16,0,0.39,0,3,2.33,0,0,0.28,1.03,0,2.75,0.18,0,0,24,1.88,2.8,5.6,1.23,0,0,0,0,0,0,0,3.97,1.5,1.79,1.63,9,3,1.42,0,0.52,0,-0.33,0,0,0,0,0.43,0,0,0,0,1.75,0.22,-2.01,0,0,0,0.22,0,-0.01,0,0,0,0,0,0,1.9,0,484.26,9,0,1.46,3.57,4770.24,0,0.35,-0.15,0,0,2.98,0,0,0,0.28,3.25,0,116.68,6.72,0,0,0,0,0,0,2.79,0,0,0,0,0,-0.09,0,7.18,0,0,0,0,2914.11,0.92,0,0,5,23.58,0.5,0,0,5.6,1.95,0,0,0,0,0.94,0,3.89,1.06,0,0,0,23.7,0,0,3,0,0,17.23,2979.78,13,0,0,0,6.79,3.22,0,6.25,0,0,0,55.5,1,0,11.56,0,0.18,0,0,2.53,9.25,117.24,0,0,0,0,0,1.42,0,0.02,0,0,0,0,0.71,0,0,0,0,25.02,29.21,1.77,0,3.6,3.5,0.22,0,0.45,0,0,0,0,22.42,1162.25,0,0,0,7.34,0,0.71,0,0,0,5.6,1.76,1.21,0,0,0,1.5,0.83,0,0,-1.73,1.31,0,0,0.67,9,0,0,5.6,0,0,0,2.23,0.06,3.12,0,0.7,0.28,0,5.23,0,8.72,0,0,0.03,0,0,0,0,0,9.25,0,8493.35,0,0,0,0,0,0,0,0,0,6,0,0.67,-0.25,0,0,0.2,0,0,0,0,0,0,22.42,0,6.73,0.5,0,0,0,1.06,0.56,0,0.2,0,0,0,21,3.74,4.35,0,0.52,3,1.87,0,0,0,3.89,0.4,1.21,2.6,0.22,6.85,0,0,0,0,0,2.42,0,0,0,0,3,0,22.42,1.42,3,1.97,0,0,5.31,0,0,0,11.38,1.5,0,9.12,1.95,0,0,0,0,0,0.35,0,2.79,0,0,0,0,0,0,1.63,1.87,0,3.25,138.17,-0.3,555.96,0,0,0.17,0,0,0,0,4.97,0,0,0,0,0,0,0.5,0,18,0,0,0,1.17,0,0.94,0,0,0,0,1.96,0,6.75,0,0,0,0.5,0,0,0,0,18.56,0,0.71,0,0,0,3,0.5,0.43,0.17,1,3,-0.25,0,4.17,16.35,9,9,0,0,0,0,0,2.56,5.6,-21.72,21.87,0.7,2.14,0,1.76,0,82.25,0.46,0.22,0.4,0.6,0,0,2.82,0,0,0.2,48.77,0,50.03,6.99,0,0.61,8.18,0,0,0,12.65,0,0,0,0,0,0,0,0,0,8.03,0,0,18,0,0,1.69,3.74,0,0,0.5,0,-0.03,0.11,0,7.68,0,0,24.03,135.15,0,0,5481.28,0.22,18,0.94,0,0,0,0,0,0,0,0,0,0,0,0,0,1.95,0,0.4,0,0,3.06,0,0,0,-3.62,1.34,0,0,2.09,0,3.74,0,0,0,3.32,0,0,0.17,11.9,0,0.22,1.87,-0.12,0,22.42,0.14,0,0,23.7,0,0,0.42,0,0,0,0,0,0,0,300.17,0,0,0,0,0,0,1.42,2.42,0,804.03,0,-3,0,0,5.95,1.81,0,0,0,1.82,0,3.1,31.5,0,12.03,0.5,1010.87,0,0,0,1.89,1.42,0,0,0.34,0,0.36,0,0,1.97,0,0,0,-20.92,4.28,0,5545.21,0.52,0,0,0.81,0,0,0,0,0,0,0,-0.25,0,18,0,18,0,476.25,0,7,1.75,28.66,37.14,0,0,0,3.25,0,0,0,-0.01,5.74,0,0.08,0.22,0,0.75,0,3,0,0,0,0.07,3,0,0,3.4,0.01,0,0.91,0.64,0,0,27,0,0.01,-0.01,0,0,0,0,0,6,0,-0.25,0,1,1.47,1.42,0,0,3,0,0,0,30.1,1.2,2.82,2.88,13.45,0.18,0,0,1.54,0,0.54,1,0,0,0,0,0,18,0,0,2.68,636.63,0,0,0,-6.73,0.28,0,0,0.47,0.22,0.23,25.5,0,1.21,3.25,0,6.66,-0.25,0,0,0,130.65,7.16,0,0.22,0,0,0.71,0,0,0,0,0,0.52,299.34,0,0,0,0,0,0,1,0,0,0,23.7,0,0,1.51,161.42,0.22,0,0,0,0.09,0,900.51,6.73,26.9,0,0,0,354.69,6,0,1.54,0,1.87,0,0,0,0,0,3.74,9,0,0,0,0.67,0,0,0,11.23,0,0.93,17.33,3.62,9,2.15,0,0.43,0,0,0,1.42,0,0,18,0,42,0,0,0,0,0.96,0,0,0,0,0,0,0,9,3.07,1.33,352.34,378.4,6.65,0.22,0,256.38,1.02,0,13.12,1.37,0.05,0,0,0,9,8.15,0,0,0.43,0,0.53,0,3.58,0,16.53,0,0,1,32.28,0.34,0,154.03,-0.01,1.39,0,0,44.21,1,0,0.12,0,0,0.71,0.03,-3.17,0,22.42,0,-8.22,0,0,0,0,0,0.33,0,0,0,18,0,3.67,0,22.07,12.24,0,0,0,3.66,3,16.53,0,0,1.29,13,1.42,16.53,0.43,0,3.74,0,0,6.99,0,0,0,3.22,3.94,3.16,4.03,0,0,0,0,0,0,9,1.44,0,0,1.39,27,0,16.56,1.22,0,0,0.04,8.14,0,0,1.12,0,1.87,0,0,0.03,0,0,-0.12,0,19.7,0,18,0,0,877.78,0,0.5,490.66,0,0,0,0,0,0,0,0,0.2,0,0,0,45.76,80.62,0,0,0,0.33,0,0,0,0,0,0,0.67,0,0,0,0.08,0,3.25,36,0,0,0,66.75,0,0,0,0,0,9,0.45,0,0,0,0,-5.89,0,1.54,0,0.25,4.42,184.92,0,0,0,0.43,5.2,0,3.41,1.42,3.78,0,0,0,-20.92,0,1.44,0.35,0,6,0,0,0,0,0,0,0,0.45,0,-0.25,0,1.24,0,0,-20.92,0,18,99.98,2.9,0.08,0,1.82,0,0,0,0,373,0,0,0,22.42,9,0,0,1,1.75,2.04,3917.94,0,0.03,0,0,0.71,0,0,1.02,-0.12,0,0,0,0.04,4.12,0,0.18,0,0,6.73,0,0,1.87,0,0,1.4,0,68.56,0,3.84,1.42,1.79,19.26,9.13,0,0,0.4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+UMLKV0065,L,METHYLCYCLOHEXANE,C7H14,Naphthene - major structure is saturated ring,Naphthenes,108-87-2,7962,CC1CCCCC1,0.766,0,0.4,0.52,-0.22,0,0,0.4,0,0,0,0.34,0,0,0,0,-0.14,0.5,0,0,0,0.06,0,0.48,0.49,0,0,0.29,0.36,-3.13,0.34,0,0,0,0,3.09,0,0,0,17.88,-7.29,71.32,-0.01,327.89,0,0,0,0,0.72,2.59,0,0,0,0,1.94,17.88,0.43,0,0.47,0,26.93,8,0,0,0,0,3.16,0.27,51.62,0,0,0,4.6,0.57,0,1,0,0,0,0,1.43,0.04,1.06,1.61,0,0,1.33,0,0,-3.64,0,0,2.87,103.43,0,0,0,1.02,0,0,20.53,0,0,0,0,22.81,48.24,0,0.36,271.08,0.4,0,0,0,6.63,0,0,0,12.17,0,3.54,-0.06,7,0,0,217.66,0,2.37,8.12,0,1,0,0,0,0,0,0,0.22,-0.06,2.3,0,0,-0.1,4.67,0,-3.13,0,0.11,7,0.92,-525.3,0,0,0,0,0,7,0,0.3,0.34,0,161.89,0,2.36,0.9,6.62,0,0,0,45,4.02,8.87,0,0,1.39,0.27,2.02,0.67,0,0.51,0,0,0,0.29,0,171.48,146.84,0,-0.18,1.13,0,0,0,0,0,-7.15,0,1,0,0.08,0,0,0.52,0.65,0,0.49,0.1,0,0,0,-0.07,0,0,21,144.35,0,23.34,24.34,0,3.5,0.25,0,0.98,0,3.89,0,0,0,0,28.15,0,0,0,3.82,0,184.92,-0.05,0.22,0.05,0.72,0,24.34,0,0,0.3,0,6.69,3.85,0,27.65,2.23,0,0.95,1.04,26.17,0.34,0,6.73,0,1.22,0,0.96,0,8.11,0,2.42,2.34,0,0,-300.17,0,1.83,0,0,372,0,0,0.14,0,5.11,0,1.5,0,108.4,0,1.66,7.98,4.86,0.1,1.53,1.78,0,0,0,0.65,0,3.39,0,0,0,0,1.49,0,0,4833.8,55.22,258.58,0.57,54.82,0,0,0,0,0,0,0,0,2.34,4.65,19.44,15.35,0.41,7.12,0,0,0,0.9,0,0,12.59,0,0,17.88,3.04,0,0,0,0,262.67,0.83,0.01,7.54,0,0,5.84,0.01,0,5,0,0,0,13.33,0,4.02,0,24.34,0,0,0,0,0,0,0,23.88,0,2.2,0.2,1,0,-0.5,0,0.34,0,1.21,0,2.08,22.08,0,0.01,0,1.95,0,0,0.91,0,13.68,0,0,0,0.1,0,0,1.39,3.48,0,0,0,2.74,0,0,0,-282.49,0,4.13,0.08,0,157.62,0,6.4,0,0,0.93,0.01,-2.35,0.5,3.85,2.26,0,0,0,1.04,12.17,0,7.29,7,3.83,0,1109.51,0,0,0.01,0,0,0,150.08,13.17,0,-0.18,0,-0.03,0,0.47,0,0,1.33,0.52,0.93,0,0,1,17.88,0,0,0,0,0,0,0,0,198.67,0,0,8,0,0.24,98.11,0.33,0,0,0.41,0,32.25,6.39,0,0,0,0,0,0,0.14,0,0,8.39,82.89,0,0,0,0,1132.12,0,11.64,0,0.39,0,3.48,1.64,0,0,0.22,1.53,0.42,2.95,0.28,0,6,30,1.9,3.85,6.4,1.23,0,0,0,0,0,0,0,4.17,1.55,2.47,1.63,12.17,3,1.27,0,0.52,0.29,-0.56,0,0.14,0,0,0.43,0,0,0,0,1.81,0.21,-1.34,0,0,0,0.55,0,-0.01,0,0,0,0,0,0,2.82,0,564.97,12.17,0.01,1.46,3.62,6504.08,0,0.31,-0.15,0,0,2.98,0,0,0,0.21,1.76,0,144.5,6.79,0,32.66,0,0,0,0,2.99,0,0,0,0,0,0.02,0.33,7.55,0,0,0,0,3399.79,1.3,0,0,6.63,26.41,0.12,0,0,5.98,2.2,-1.49,0,0,0,0.94,0,4.14,1.28,0,0,0,20.12,0,0,3.48,0,0,29.32,3476.41,17.88,0,0,0,8.12,3.43,0,6.65,0.2,0,0,65.33,1.37,1,17.25,0,0.16,0,-0.05,2.78,13.34,84.38,0,0,0,0,0,1.33,0,0.02,0.36,-0.06,0,0,0.83,0,0,0,0.44,25.13,28.04,2.26,1.1,3.64,4.05,0.09,151.09,0.5,0,0,0,0,28.15,1477.03,0,0,0,7.85,0,0.73,0,0.61,0,6.4,2.25,1.19,0,0,0,1.49,0.91,0,0,-0.22,1.41,0,0,1.3,12.17,0,0,6.39,0,0,0,2.24,0.08,3.4,0,0.7,0.21,0,7.03,0,9.34,0,-0.02,0.01,0,0,0,0,0,10.79,0,9787,0,0,-150.08,0.44,1,0,0,0,0,7,0.04,0.65,-0.03,6.72,1.04,0.2,0,0,0,0,0,0.1,28.15,0,13.29,0.48,0,0,0,1.31,0.62,0,0.2,0,0,0,25.81,4.02,4.69,0,0.49,5,2.31,0,0,0,5.08,0.09,1.21,3.09,0.52,6.89,-2.78,0,0,0,0.14,2.96,0.36,0,0,0,3.48,0,28.15,1.33,3.39,2.17,0,0,7.13,0,0,0,15.18,1.89,0,2.3,2.2,0,0,0,0,0,0.34,0,2.79,4.94,0,0,0,0,0,2.32,2.34,0,2.1,161.2,-0.17,697.48,0,0,0.19,0,0.19,0,0,5.24,0,0,0,13.45,25.01,0,0.22,0,24.34,0,0,0,1.26,-0.09,1.55,0,0,0,0,1.96,0,9.93,0,898.83,0,0.5,0,-0.26,1,0,21.66,0,0.83,0.67,0,0,3.48,0.48,0.43,0.41,1.14,3.39,-0.14,0,5.14,19.08,12.17,12.17,1,0,0,0,0,2.71,6.39,-4.73,25.51,0.7,2.69,0,1.59,2.16,82.42,0.46,0.21,0.4,0.9,0,0,3.02,0,0,0.21,48.77,0,50.03,6.99,0,0.91,7.38,0,0.43,0,13.75,0,2,0,0,0,0.5,0,0,0,8.58,0.3,0,24.34,0,1.04,1.73,4.02,0,0.02,0.22,0,-0.04,0.05,-0.02,7.68,2.67,0,40.4,194.7,0,0,6619.96,0.6,21,0.94,0,4.86,0,0.14,0,0,0.11,0,0,0,0,0,0,2.2,0,0.47,0,0,4.31,1,0,0.45,-0.73,1.34,0,0,2.3,0,4.02,0,0,0,4.94,0.4,0,0.17,11.9,2.36,0.22,2.34,-0.18,0,28.15,0.48,0,0,22.78,0,0,0.7,0,0,0,0,0,0,0,300.17,0,0,0,0,0,0,1.43,2.55,0,737.86,0,-3.5,0,0,6.37,1.87,0,0,0,2.31,-0.43,2.19,38,0,16.03,0.5,1179.35,0,0,0,2.21,1.43,0,0.35,0.61,0,0.47,0,-0.06,1.99,0,0,0.14,-3.13,4.9,0.06,6474.88,0.48,0,0,0.87,0,0,0,0,0,0,0,-0.14,0,21,0,24.34,0,472.69,0,7.37,1.82,30.87,30.72,0,0,0,3.47,0,0,-0.05,-0.01,7.03,0,0.08,0.52,0,0.9,0,3.48,0,0,0,4.51,4,0,0,3.45,0.01,0,0.91,0.95,0,0,34.92,0,0.01,0,0,0,0,0,0.4,7,0,-0.14,0,1,1.61,1.48,0,0,3.5,0,0,0,35.11,1.4,2.82,2.92,5.98,0.04,0,0,1.56,0,0.6,1.14,0,0,40.31,0,0,21,0,0,3.02,625.72,0,0,0,-3.84,0.24,0,0,0.34,0.55,0.25,31.03,0,1.21,2.13,0,9.82,-0.14,0,0,80.71,152.43,10.51,0,0.6,0,0,0.83,0,0,0.43,0,0.43,0.57,299.85,0,0,0,0,0,0,1.14,0,0,0,21.31,0,0,1.55,161.42,0.3,0,0,0.5,0.11,0,1050.59,11.33,26.9,0,0,-80.71,419.99,5,0,1.37,0,2.34,0,0,0,0,0,4.02,12.17,0.02,0,0,0.75,0,0,0,14.99,0,1.12,20.21,3.66,12.17,2.15,0,0.47,0,0,0,1.48,0,0,26.75,0,68.17,3.64,0,0,0,1.03,0.4,0,0,31.08,0.1,0,0,12.17,3.24,1.5,368.39,297.06,7.1,0.32,0,299.13,1.19,0,15.3,1.37,0.05,0,0,0,12.17,11.02,0,1,0.34,0,0.5,0,3.81,0,47.51,0,0,1,35.17,0.26,0,154.16,0,1.44,0,0,57.96,1.1,0,6.05,0,-0.06,0.92,0.1,-4.71,0,28.15,0,-1.4,0,0,0,0,0,0.42,0,0,0,26.71,0,3.68,0,25.75,18.28,0,0,0,5.07,3.5,50.73,0,0,1.44,17.88,1.46,19.28,0.47,0,4.02,0,0,9.52,0,0,0,3.76,3.93,3.7,4.7,0,0,0,0,0,0,12.17,1.28,1,0.61,1.45,42,0,19.32,1.62,0,0,3.26,9.53,0,0,1.15,0,2.34,0,0,0.03,0,0,-0.18,0,21.55,0,24.34,0,0,1024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+UMLKV0066,L,ETHYLCYCLOHEXANE,C8H16,Naphthene - major structure is saturated 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+UMLKV0067,L,"1,1-DIMETHYLCYCLOHEXANE",C8H16,Naphthene - major structure is saturated 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+UMLKV0068,L,"CIS-1,2-DIMETHYLCYCLOHEXANE",C8H16,Naphthene - major structure is saturated ring,Naphthenes,583-57-3,11416,CC1CCCCC1C,1.0733,0,0.42,0.51,-0.6,0,0,0.01,0,0,0,0.26,0,0,0,0,-0.06,0.5,0,0,0,0.11,0,0.47,0.49,0,0,0.47,0.35,-29.39,0.32,0,0,0,0,3.17,0,0,0,21.31,-3.64,76.5,-0.05,348.56,0,0,0,0,0.87,2.83,0,0,0,0,1.96,21.31,0.43,0,0.59,0,54.49,11,0,0,0,0,3.18,0.12,62.31,0,1.51,0,5.28,0.58,0,1,0,0,0,0,1.44,0.43,0.98,1.53,0,0,1.26,0,0,-18.22,0,0,3.08,129.05,0,0,0,1.02,0,0,22.15,0,0,0,1.25,25.09,54.82,0,0.1,284.08,0.42,0,0,0,8.47,0,0,0,15.31,0,3.99,-0.21,7.03,0,0,217.66,0,2.48,8.56,0,1,0,0,0,0,0,0,0.21,-0.06,2.28,0,0,-0.02,4.67,0,-29.39,0,0.22,8,0.92,-525.3,0,0,0,0,0,8,0,0.31,0.26,0,161.89,0,2.38,1.02,9.46,0,0.08,0,54,3.85,9.36,0,0,1.41,0.93,2.02,0.94,0,0.51,0,0,0,0.25,0,167.41,167.82,0,-0.15,1.14,0,0,0,0,0,-3.13,0,2,0,0.79,0,0,0.5,1.18,0,0.49,0.17,0,0,0,-0.25,0,0,24,144.35,0,19.98,30.61,0,4,0.25,0,1.11,0,4.14,0,0,0,0,30.83,0,0,0,4.5,0,184.92,-0.23,0.21,0.04,1.52,0,30.61,0,0,0.33,0,7.61,6.81,0,31.6,2.34,0,1.06,1.39,31.8,1.27,0,6.73,0,1.53,0,0.91,0,9.74,0,2.28,2.74,0,0,-150.08,0,1.83,0,0,499.74,0,0,0.25,0,5.98,0,1.71,0,122.65,0,2.31,10.54,4.78,0.08,1.54,1.81,0,-0.02,0,0.75,0,3.8,0,0,0,0,1.48,0,0,9112.85,64.53,316.77,0.58,63.51,0,0,0,0,0,0,0,0,2.52,5.01,24.92,29.36,1.14,7.12,0,0,0,1.04,0,0,14.39,0,0,21.31,4.3,0,0,0,0,415.26,1.08,0,10.47,0,0.05,6.15,0,0,4,0,0,0,12.11,0,3.85,0,30.61,0,0,0,0,0,0,0,24.26,0,2.4,0.33,1.08,0,-0.5,0,0.37,0,0.67,0,2.2,20.49,0,0,0,1.94,0,0,1.28,0,15.53,0,0,0,0.17,0,0,1.4,3.83,0,0,0,3.24,0,0,0,-282.49,0,4.34,0.07,0,161.64,0,7.23,0,0,1.08,0,-2.35,0.49,4.04,2.52,0,0,0,1,15.31,0,6.22,8,5.16,0,2219.01,0,0,0,0,0,0,300.17,13.61,0,-0.15,0,-0.01,0,0.6,0,0,1.26,0.66,1.25,0,0,1,21.31,0,0,0,0,0,0,0,0,351.88,0,0,10,0,0.43,112.13,0.68,0,0,1.14,0,36.8,7.22,0,0,0,0,0,0,0.3,0,0,8.8,162.73,0,0,0,0,1637.55,0,9.52,0,0.4,0,3.83,0.91,0,0,0.39,1.36,0.39,2.97,0.28,0,12,36,1.93,3.73,7.23,1.36,0,0,0,0,0,0,0,8.34,1.58,2.64,2.11,15.31,3,1.17,0,0.82,0.47,0.29,0.68,0.19,0,0,0.74,0,0,0,0.33,1.86,0.2,-0.67,0,0,0,0.5,0,0,0,0,0,0,0,0,4.22,0,645.69,15.31,0,1.99,3.66,8463.05,0,0.3,-0.16,0,0,3.12,0,0.26,0,0.39,1.9,0,156.63,6.8,0,32.14,0,0,0,0,3.01,0,0,0,0,0,0.11,0.33,7.63,0,0,0,0,3885.48,1.42,0,0,8.47,28.65,0.12,0,0,6.87,2.4,-5.6,0,0,0,0.45,0,4.37,1.29,0,0,0,22.16,0,0,3.83,0,0,39.25,3973.04,21.31,0,0,0,7.68,3.61,2.47,7,0.33,0,0,74.83,2.25,1,15.55,0,0.15,0,-0.19,3.5,18.53,108.01,0,0,0.76,0,0,1.26,0,0.02,0.38,-0.21,0,0,1.08,0,0,0,1.11,26.2,29.47,3.55,1.61,3.69,5.18,0.09,148.68,0.63,0,0,0,0,30.83,1791.8,0,0,0,8.29,0,0.75,0,0.54,0,7.23,3.53,2.86,0,0,0,1.47,1.14,0,0,0.2,1.49,0,0,1.59,15.31,0,0,7.21,0,0,0,2.54,0.1,3.67,0,0.7,0.39,0,9.81,0,9.86,0,-0.04,0.01,0,0,0,6.36,0,12.33,0,11086.12,0,0,-750.42,0.44,2,0,0,0,0,8,0.05,0.17,0,6.72,2.01,0.2,0,0,0,0,0,0.08,30.83,0,13.61,0.48,0,0,0,1.5,0.77,0,0.2,0,0,0,31.15,3.85,4.91,0,0.49,8,3.2,0,0,0,4.72,0.29,1.21,4.13,0.55,6.94,-10.42,0,0,0,0.25,2.27,0.38,0,0,0,3.83,0,30.83,1.26,3.8,2.72,0,0,9.94,0,0,0,20.72,2.54,0,2.98,2.4,0,0,0,0,0,0.32,0,2.94,4.86,0,1.69,0,0,0,2.5,2.74,0,2.3,184.23,-0.08,820.68,0,2.28,0.24,0,0.38,0,0,6.66,0,0,0,13.45,25.01,0,0.21,0,30.61,0,0,4.72,1.39,-0.18,1.82,0,0,0,0,2.37,0,8.92,0,884.49,0,0.5,0,-0.37,2.83,0,24.75,0,1.08,1.34,1,0,3.83,0.48,0.43,0.42,1.19,3.8,-0.06,0,6.13,21.8,15.31,15.31,2,0,0,0,0,2.83,7.22,-12.3,29.16,0.7,2.84,0,1.52,2.13,94,0.52,0.2,1.02,0.88,0,0,3.04,0,0,0.82,48.77,0,50.03,6.99,0,0.89,7.99,0,1.04,0,11.9,0,4,0,0,0,0.5,0,0,0,9.07,0.33,0,30.61,0,1,1.76,3.85,0,0.02,0.21,0,-0.03,0.05,-0.08,7.68,5.34,0,60.78,203.29,0,0,7758.63,0.59,24,1.45,0,4.78,0,0.16,0,0,0.11,0,0,0,0,0,0,2.48,0,0.53,0,0,6.23,2,0,0.46,-1.75,2.35,0,0,2.89,0,3.85,0,0,0.12,4.2,0.42,0,0.15,11.89,2.38,0.22,2.74,-0.15,0,30.83,0.66,0,0,25.09,0,0,0.69,0,0,0,0,0,0,0,525.3,0,0,0,0,0,0,1.44,5.47,0,776.03,0,-4,0,0,6.72,1.92,0,0,0,3.61,-0.86,2.75,44.53,0,21.83,0.5,1347.83,0,0,0,2.52,1.44,0,0.46,0.6,0,0.46,0,-0.21,2.01,0,0,0.25,-29.39,6.11,0,7404.55,0.48,2.22,0,0.89,0,0,0,0,0,0,0,-0.06,0,24,0,30.61,0,499.21,0,7.79,2.65,25.94,44.39,0,0,0,3.67,0,0,-0.1,0,6.69,0,0.29,0.55,0.01,1.02,0,3.83,0,0,0,7.31,4,0,0,3.73,0.01,0,0.91,0.92,0,0,42.72,0,0.01,0.01,0,0,0,0,0.42,8,0,-0.06,0,1,1.6,1.52,0,0,4,0,0,0,40.13,1.6,2.97,3.14,5.54,0.09,0,0,1.56,0,0.7,1.19,0,0,80.62,0,0,24,0,0,3.52,631.03,0.49,0,0,-1.68,0.2,0,0,0.24,0.5,0.59,36.56,0,1.67,2.06,0,13.1,-0.06,0,0,161.42,174.21,14.17,0,0.59,1.14,0,1.08,0,0,0.46,0,1.04,0.6,340.83,0,0,0,0,0,0,1.19,0,0,0,24.55,0,0,1.54,282.49,0.31,0,0,0.5,0.13,2.47,1200.68,12.73,26.9,0,0,-403.55,485.32,4,0,1.3,0,2.74,0,0,0,0.69,0,3.85,15.31,0.03,0,0,0.84,0,0,0,20.47,0,1.14,23.1,3.7,15.31,2.29,0,0.59,0,0,0,1.53,0,0.08,36.07,0,100.33,7.29,0,0,0,1.04,0.42,0,0,31.08,0.08,0,0,15.31,3.26,1.49,414.03,343.96,7.5,0.32,0,341.88,1.22,0,17.49,1.5,0.06,0,0,0,15.31,15.27,0,2,0.26,0,0.5,0,4,0,60.53,0,0,1,37.33,0.44,0,154.26,0,1.43,0,0,77.42,0.94,0,10.27,0,-0.21,1.34,0.1,-4.09,0,30.83,0,-4.23,0,0,0,0,0,0.42,0,0,0,35.98,0,3.7,0,29.43,16.58,0,0,0,7.24,4,54.82,0,0,1.46,21.31,1.46,22.04,0.6,0,3.85,0,0,13.3,4.32,0,0,4.86,3.97,4.07,5.37,0,0,0,0,0,0,15.31,1.2,1.5,0.61,1.8,60,0,22.08,2.73,0,0,4.76,8.87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+UMLKV0069,L,"TRANS-1,2-DIMETHYLCYCLOHEXANE",C8H16,Naphthene - major structure is saturated 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+UMLKV0070,L,"CIS-I,3-DIMETMYLCYCLOHEXANE",C8H16,Naphthene - major structure is saturated ring,Naphthenes,591-21-9,11564,CC1CCCC(C1)C,0.89,0,0.82,0.52,-0.4,0,0,0.06,0,0,0,0.26,0,0,0,0,-0.06,0.5,0,0,0,0.07,0,0.48,0.5,0,0,0.58,0.36,-27.96,0.34,0,0,0,0,3.17,0,0,0,22.4,-3.64,76.15,0,360.06,0,0,0,0,0.75,2.83,0,0,0,0,1.96,22.4,0.43,0,0.56,0,56.96,10,0,0,0,0,3.24,0.17,61.83,0,0.49,0,4.82,0.62,0,1,0,0,0,0,1.44,0.59,0.98,1.54,0,0,1.26,0,0,-1.82,0,0,2.99,128.82,0,0,0,1.02,0,0,21.79,0,0,0,0.64,19.56,74.53,0,0.26,290.34,0.82,0,0,0,8.43,0,0,0,15.57,0,3.96,-0.02,7.03,0,0,217.66,0,2.86,8.48,0,1,0,0,0,0,0,0,-0.07,-0.08,3.11,0,0,0.34,4.67,0,-27.96,0,0.22,8,0.92,-750.42,0,0,0,0,0,8,0,0.31,0.26,0,161.89,0,2.37,0.97,9.46,0,0,0,54,500001.3,9.38,0,0,1.46,0.98,2.09,1.07,0,0.51,0,0,0,0.25,0,170.13,167.82,0,-0.22,1.31,0,0,0,0,0,-3.13,0,2,0,0.85,0,0,0.68,1.23,0,0.48,0.17,0,0,0,-0.03,0,0,24,144.35,0,17.91,31.14,0,4,0.25,0,1.01,0,4.14,0,0,0,0,4000010.41,0,0,0,4.47,0,184.92,0.11,-0.07,0.31,1.48,0,31.14,0,0,0.32,0,7.55,7.12,0,31.6,2.34,0,1.05,1.21,33.75,2.08,0,6.73,0,1.22,0,0.93,0,9.17,0,3.11,12.16,0,0,-150.08,0,1.9,0,0,497.37,0,0,0.25,0,5.98,0,1.69,0,119.39,0,2.31,11.3,4.72,0.08,1.59,1.81,0,0,0,0.73,0,3.79,0,0,0,0,1.48,0,0,7257.82,74.53,291.34,0.7,63.51,0,0,0,0,0,0,0,0,2.52,6.64,25.83,29.38,1.02,7.12,0,0,0,0.93,0,0,14.39,0,0,22.4,5.11,0,0,0,0,389.05,0.84,0,10.34,0,0.01,5.99,0,0,4,0,0,0,17.22,0,500001.3,0,31.14,0,0,0,0,0,0,0,23.3,0,2.23,0.45,1.07,0,-0.5,0,0.36,0,0.62,0,2.2,20,0,0,0,1.94,0,0,1.1,0,15.53,0,0,0,0.17,0,0,1.48,3.89,0,0,0,3.38,0,0,0,-403.55,0,4.11,0.07,0,161.64,0,7.21,0,0,1.03,0,-3.35,0.48,4.04,2.61,0,0,0,1.01,15.57,0,6.91,8,500001.29,0,3883.27,0,0,0,0,0,0,525.3,17.18,0,-0.22,0,-0.01,0,0.57,0,0,1.26,0.63,1.23,0,0,1,22.4,0,0,0,0,0,0,0,0,335.9,0,0,11,0,0.38,112.13,0.63,0,0,1.02,0,36.8,7.19,0,0,0,0,0,0,0.46,0,0,8.73,220.13,0,0,0,0,1516.49,0,9.61,0,0.39,0,3.89,0.72,0,0,0.35,2.51,0.39,3.04,0.3,0,21,36,1.92,4.82,7.2,1.32,0,0,0,0,0,0,0,7.35,1.58,2.5,2.29,15.57,3,1.16,0,0.95,0.58,-1.23,0.22,0.25,0,0,0.88,0,0,0,0.25,1.85,0.2,-0.67,0,0,0,0.68,0,0,0,0,0,0,0,0,4.22,0,645.69,15.57,0,2.18,3.66,8237.93,0,0.31,-0.16,0,0,3.08,0,0.07,0,0.34,1.48,0,167.23,6.87,0,31.71,0,0,0,0,3.08,0,0,0,0,0,0.13,0.33,7.4,0,0,0,0,3885.48,1.42,0,0,8.43,28.73,-0.23,0,0,6.89,2.4,-0.56,0,0,0,0.4,0,4.34,1.38,0,0,0,20.87,0,0,3.89,0,0,39.53,3973.04,22.4,0,0,0,7.42,3.61,0.81,6.95,0.45,0,0,75.19,2.01,1,15.44,0,0.16,0,0.01,3.34,24.63,105.19,0,0,0.37,0,0,1.26,0,0.02,0.37,-0.02,0,0,0.84,0,0,0,0.67,25.65,28.23,3.28,1.79,3.68,5.03,0.02,146.71,0.6,0,0,0,0,4000010.41,1791.8,0,0,0,8.24,0,0.75,0,1.36,0,7.21,3.27,2.3,0,0,0,1.47,1.09,0,0,0.55,1.49,0,0,1.4,15.57,0,0,7.19,0,0,0,2.69,0.1,3.67,0,0.7,0.35,0,9.7,0,9.8,0,-0.04,-0.02,0,0,0,3.73,0,12.33,0,11080.65,0,0,-75.04,0.44,2,0,0,0,0,8,0.07,0.12,0.07,6.72,2.03,0.2,0,0,0,0,0,0.09,4000010.41,0,17.18,0.47,0,0,0,1.74,0.74,0,0.2,0,0,0,30.92,500001.3,5.39,0,0.48,7,3.23,0,0,0,5.95,0.16,1.21,3.98,0.57,6.91,-1.04,0,0,0,0.25,2.67,0.37,0,0,0,3.89,0,4000010.41,1.26,3.79,2.6,0,0,9.82,0,0,0,20.63,2.2,0,12.16,2.48,0,0,0,0,0,0.34,0,2.9,4.8,0,0.56,0,0,0,2.35,12.16,0,1.48,184.23,-0.08,825.48,0,1.35,0.23,0,0.5,0,0,6.42,0,0,0,13.45,25.01,0,-0.07,0,31.14,0,0,2.71,1.31,-0.18,1.66,0,0,0,0,2.53,0,12.35,0,872.79,0,0.5,0,-0.38,2.31,0,24.75,0,0.84,2.35,0,0,3.89,0.47,0.43,0.51,1.25,3.79,-0.06,0,6.13,21.8,15.57,15.57,2,0,0,0,0,2.83,7.2,-9.38,29.16,0.7,2.72,0,1.52,2.1,99.67,0.56,0.2,1.08,0.98,0,0,3.11,0,0,0.6,48.77,0,50.03,6.99,0,0.99,7.98,0,1.09,0,11.05,0,5,0,0,0,0.5,0,0,0,9,0.32,0,31.14,0,1.01,1.76,500001.3,0,0.03,-0.07,0,-0.05,-0.02,-0.01,7.68,9.34,0,57.78,256.26,0,0,7758.63,0.68,24,1.51,0,4.72,0,0.22,0,0,0.07,0,0,0,0,0,0,2.4,0,0.52,0,0,6.19,2,0,0.43,-1.19,-0.67,0,0,2.76,0,500001.3,0,0,0.04,5.07,0.82,0,0.15,11.89,2.37,0.22,12.16,-0.22,0,4000010.41,0.52,0,0,19.56,0,0,0.79,0,0,0,0,0,0,0,-150.08,0,0,0,0,0,0,1.44,4.71,0,711.42,0,-4,0,0,6.69,1.91,0,0,0,3.34,-0.89,2.68,44.5,0,21.73,0.5,1347.83,0,0,0,2.5,1.44,0,0.46,0.7,0,0.47,0,-0.02,2.01,0,0,0.25,-27.96,5.95,0,7404.55,0.49,0.8,0,0.91,0,0,0,0,0,0,0,-0.06,0,24,0,31.14,0,492.78,0,7.73,2.33,23.07,43.28,0,0,0,3.67,0,0,-0.09,-0.02,6.63,0,0.33,0.57,0,0.97,0,3.89,0,0,0,6.7,4,0,0,3.83,0,0,0.91,1.03,0,0,41.28,0,0.01,0.02,0,0,0,0,0.82,8,0,-0.06,0,1,1.68,1.52,0,0,4,0,0,0,40.13,1.6,2.93,3.09,-1.92,0.07,0,0,1.57,0,0.64,1.25,0,0,141.09,0,0,24,0,0,3.4,632.34,0.14,0,0,-1.68,0.2,0,0,0.25,0.68,0.72,36.56,0,1.72,1.98,0,17.53,-0.06,0,0,282.49,174.21,18.94,0,0.68,0.36,0,0.84,0,0,0.92,0,1.09,0.62,360.97,0,0,0,0,0,0,1.25,0,0,0,19.56,0,0,1.55,-80.71,0.31,0,0,0.5,0.13,0.9,1200.68,12.73,26.9,0,0,-40.36,485.3,4,0,1.3,0,12.16,0,0,0,0,0,500001.3,15.57,0.06,0,0,0.8,0,0,0,20.38,0,1.2,23.1,3.7,15.57,2.36,0,0.56,0,0,0,1.52,0,0,35.83,0,94.33,12.76,0,0,0,1.06,0.82,0,0,31.08,0.09,0,0,15.57,3.32,1.8,413.72,335.94,7.44,0.38,0,341.88,1.27,0,17.49,1.46,0.06,0,0,0,15.57,15.22,0,2,0.26,0,0.49,0,4,0,62.53,0,0,1,37.33,0.39,0,154.26,0.01,1.44,0,0,70.26,1.2,0,8.66,0,-0.02,0.73,0.13,-5.85,0,4000010.41,0,-3.15,0,0,0,0,0,0.48,0,0,0,35.73,0,3.69,0,29.43,16.39,0,0,0,7.17,4,74.53,0,0,1.51,22.4,1.47,22.04,0.57,0,500001.3,0,0,13.26,2.46,0,0,4.71,3.94,4.04,5.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+UMLKV0071,L,"TRANS-1,3-DIMETHYLCYCLOHEXANE",C8H16,Naphthene - major structure is saturated ring,Naphthenes,591-21-9,11564,CC1CCCC(C1)C,0.6645,0,0.82,0.52,-0.4,0,0,0.06,0,0,0,0.26,0,0,0,0,-0.06,0.5,0,0,0,0.07,0,0.48,0.5,0,0,0.58,0.36,-27.96,0.34,0,0,0,0,3.17,0,0,0,22.4,-3.64,76.15,0,360.06,0,0,0,0,0.75,2.83,0,0,0,0,1.96,22.4,0.43,0,0.56,0,56.96,10,0,0,0,0,3.24,0.17,61.83,0,0.49,0,4.82,0.62,0,1,0,0,0,0,1.44,0.59,0.98,1.54,0,0,1.26,0,0,-1.82,0,0,2.99,128.82,0,0,0,1.02,0,0,21.79,0,0,0,0.64,19.56,74.53,0,0.26,290.34,0.82,0,0,0,8.43,0,0,0,15.57,0,3.96,-0.02,7.03,0,0,217.66,0,2.86,8.48,0,1,0,0,0,0,0,0,-0.07,-0.08,3.11,0,0,0.34,4.67,0,-27.96,0,0.22,8,0.92,-750.42,0,0,0,0,0,8,0,0.31,0.26,0,161.89,0,2.37,0.97,9.46,0,0,0,54,500001.3,9.38,0,0,1.46,0.98,2.09,1.07,0,0.51,0,0,0,0.25,0,170.13,167.82,0,-0.22,1.31,0,0,0,0,0,-3.13,0,2,0,0.85,0,0,0.68,1.23,0,0.48,0.17,0,0,0,-0.03,0,0,24,144.35,0,17.91,31.14,0,4,0.25,0,1.01,0,4.14,0,0,0,0,4000010.41,0,0,0,4.47,0,184.92,0.11,-0.07,0.31,1.48,0,31.14,0,0,0.32,0,7.55,7.12,0,31.6,2.34,0,1.05,1.21,33.75,2.08,0,6.73,0,1.22,0,0.93,0,9.17,0,3.11,12.16,0,0,-150.08,0,1.9,0,0,497.37,0,0,0.25,0,5.98,0,1.69,0,119.39,0,2.31,11.3,4.72,0.08,1.59,1.81,0,0,0,0.73,0,3.79,0,0,0,0,1.48,0,0,7257.82,74.53,291.34,0.7,63.51,0,0,0,0,0,0,0,0,2.52,6.64,25.83,29.38,1.02,7.12,0,0,0,0.93,0,0,14.39,0,0,22.4,5.11,0,0,0,0,389.05,0.84,0,10.34,0,0.01,5.99,0,0,4,0,0,0,17.22,0,500001.3,0,31.14,0,0,0,0,0,0,0,23.3,0,2.23,0.45,1.07,0,-0.5,0,0.36,0,0.62,0,2.2,20,0,0,0,1.94,0,0,1.1,0,15.53,0,0,0,0.17,0,0,1.48,3.89,0,0,0,3.38,0,0,0,-403.55,0,4.11,0.07,0,161.64,0,7.21,0,0,1.03,0,-3.35,0.48,4.04,2.61,0,0,0,1.01,15.57,0,6.91,8,500001.29,0,3883.27,0,0,0,0,0,0,525.3,17.18,0,-0.22,0,-0.01,0,0.57,0,0,1.26,0.63,1.23,0,0,1,22.4,0,0,0,0,0,0,0,0,335.9,0,0,11,0,0.38,112.13,0.63,0,0,1.02,0,36.8,7.19,0,0,0,0,0,0,0.46,0,0,8.73,220.13,0,0,0,0,1516.49,0,9.61,0,0.39,0,3.89,0.72,0,0,0.35,2.51,0.39,3.04,0.3,0,21,36,1.92,4.82,7.2,1.32,0,0,0,0,0,0,0,7.35,1.58,2.5,2.29,15.57,3,1.16,0,0.95,0.58,-1.23,0.22,0.25,0,0,0.88,0,0,0,0.25,1.85,0.2,-0.67,0,0,0,0.68,0,0,0,0,0,0,0,0,4.22,0,645.69,15.57,0,2.18,3.66,8237.93,0,0.31,-0.16,0,0,3.08,0,0.07,0,0.34,1.48,0,167.23,6.87,0,31.71,0,0,0,0,3.08,0,0,0,0,0,0.13,0.33,7.4,0,0,0,0,3885.48,1.42,0,0,8.43,28.73,-0.23,0,0,6.89,2.4,-0.56,0,0,0,0.4,0,4.34,1.38,0,0,0,20.87,0,0,3.89,0,0,39.53,3973.04,22.4,0,0,0,7.42,3.61,0.81,6.95,0.45,0,0,75.19,2.01,1,15.44,0,0.16,0,0.01,3.34,24.63,105.19,0,0,0.37,0,0,1.26,0,0.02,0.37,-0.02,0,0,0.84,0,0,0,0.67,25.65,28.23,3.28,1.79,3.68,5.03,0.02,146.71,0.6,0,0,0,0,4000010.41,1791.8,0,0,0,8.24,0,0.75,0,1.36,0,7.21,3.27,2.3,0,0,0,1.47,1.09,0,0,0.55,1.49,0,0,1.4,15.57,0,0,7.19,0,0,0,2.69,0.1,3.67,0,0.7,0.35,0,9.7,0,9.8,0,-0.04,-0.02,0,0,0,3.73,0,12.33,0,11080.65,0,0,-75.04,0.44,2,0,0,0,0,8,0.07,0.12,0.07,6.72,2.03,0.2,0,0,0,0,0,0.09,4000010.41,0,17.18,0.47,0,0,0,1.74,0.74,0,0.2,0,0,0,30.92,500001.3,5.39,0,0.48,7,3.23,0,0,0,5.95,0.16,1.21,3.98,0.57,6.91,-1.04,0,0,0,0.25,2.67,0.37,0,0,0,3.89,0,4000010.41,1.26,3.79,2.6,0,0,9.82,0,0,0,20.63,2.2,0,12.16,2.48,0,0,0,0,0,0.34,0,2.9,4.8,0,0.56,0,0,0,2.35,12.16,0,1.48,184.23,-0.08,825.48,0,1.35,0.23,0,0.5,0,0,6.42,0,0,0,13.45,25.01,0,-0.07,0,31.14,0,0,2.71,1.31,-0.18,1.66,0,0,0,0,2.53,0,12.35,0,872.79,0,0.5,0,-0.38,2.31,0,24.75,0,0.84,2.35,0,0,3.89,0.47,0.43,0.51,1.25,3.79,-0.06,0,6.13,21.8,15.57,15.57,2,0,0,0,0,2.83,7.2,-9.38,29.16,0.7,2.72,0,1.52,2.1,99.67,0.56,0.2,1.08,0.98,0,0,3.11,0,0,0.6,48.77,0,50.03,6.99,0,0.99,7.98,0,1.09,0,11.05,0,5,0,0,0,0.5,0,0,0,9,0.32,0,31.14,0,1.01,1.76,500001.3,0,0.03,-0.07,0,-0.05,-0.02,-0.01,7.68,9.34,0,57.78,256.26,0,0,7758.63,0.68,24,1.51,0,4.72,0,0.22,0,0,0.07,0,0,0,0,0,0,2.4,0,0.52,0,0,6.19,2,0,0.43,-1.19,-0.67,0,0,2.76,0,500001.3,0,0,0.04,5.07,0.82,0,0.15,11.89,2.37,0.22,12.16,-0.22,0,4000010.41,0.52,0,0,19.56,0,0,0.79,0,0,0,0,0,0,0,-150.08,0,0,0,0,0,0,1.44,4.71,0,711.42,0,-4,0,0,6.69,1.91,0,0,0,3.34,-0.89,2.68,44.5,0,21.73,0.5,1347.83,0,0,0,2.5,1.44,0,0.46,0.7,0,0.47,0,-0.02,2.01,0,0,0.25,-27.96,5.95,0,7404.55,0.49,0.8,0,0.91,0,0,0,0,0,0,0,-0.06,0,24,0,31.14,0,492.78,0,7.73,2.33,23.07,43.28,0,0,0,3.67,0,0,-0.09,-0.02,6.63,0,0.33,0.57,0,0.97,0,3.89,0,0,0,6.7,4,0,0,3.83,0,0,0.91,1.03,0,0,41.28,0,0.01,0.02,0,0,0,0,0.82,8,0,-0.06,0,1,1.68,1.52,0,0,4,0,0,0,40.13,1.6,2.93,3.09,-1.92,0.07,0,0,1.57,0,0.64,1.25,0,0,141.09,0,0,24,0,0,3.4,632.34,0.14,0,0,-1.68,0.2,0,0,0.25,0.68,0.72,36.56,0,1.72,1.98,0,17.53,-0.06,0,0,282.49,174.21,18.94,0,0.68,0.36,0,0.84,0,0,0.92,0,1.09,0.62,360.97,0,0,0,0,0,0,1.25,0,0,0,19.56,0,0,1.55,-80.71,0.31,0,0,0.5,0.13,0.9,1200.68,12.73,26.9,0,0,-40.36,485.3,4,0,1.3,0,12.16,0,0,0,0,0,500001.3,15.57,0.06,0,0,0.8,0,0,0,20.38,0,1.2,23.1,3.7,15.57,2.36,0,0.56,0,0,0,1.52,0,0,35.83,0,94.33,12.76,0,0,0,1.06,0.82,0,0,31.08,0.09,0,0,15.57,3.32,1.8,413.72,335.94,7.44,0.38,0,341.88,1.27,0,17.49,1.46,0.06,0,0,0,15.57,15.22,0,2,0.26,0,0.49,0,4,0,62.53,0,0,1,37.33,0.39,0,154.26,0.01,1.44,0,0,70.26,1.2,0,8.66,0,-0.02,0.73,0.13,-5.85,0,4000010.41,0,-3.15,0,0,0,0,0,0.48,0,0,0,35.73,0,3.69,0,29.43,16.39,0,0,0,7.17,4,74.53,0,0,1.51,22.4,1.47,22.04,0.57,0,500001.3,0,0,13.26,2.46,0,0,4.71,3.94,4.04,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+UMLKV0072,L,"CIS-I,4-DIMETHYLCYCLOHEXANE",C8H16,Naphthene - major structure is saturated 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+UMLKV0073,L,"TRANS-1,4-DIMETHYLCYCLOHEXANE",C8H16,Naphthene - major structure is saturated 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+UMLKV0074,L,N-PROPYLCYCLOHEXANE,C9H18,Naphthene - major structure is saturated 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+UMLKV0075,L,N-BUTYLCYCLOHEXANE,C10H20,Naphthene - major structure is saturated 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+UMLKV0076,L,CYCLOHEPTANE,C7H14,Naphthene - major structure is saturated ring,Naphthenes,291-64-5,9265,C1CCCCCC1,1.4796,0,0,0.45,-0.54,0,0,0.4,0,0,0,0.41,0,0,0,0,-0.25,0,0,0,0,0,0,0.41,0.52,0,0,0,0.4,-25.1,0.35,0,0,0,0,3.47,0,0,0,17.05,-12.76,69.01,-0.06,327.7,0,0,0,0,0.8,2.73,0,0,0,0,1.78,17.05,0.43,0,0.45,0,2000014.35,7,0,0,0,0,3.15,0.27,60,0,0,0,4.68,0.61,0,1,0,0,0,0,1.43,0.04,1.4,1.97,0,0,1.43,0,0,-17.01,0,0,3.08,113.45,0,0,0,0,0,0,20.41,0,0,0,0,27.65,19.28,0,0.22,276.87,0,0,0,0,6.42,0,0,0,12,0,3.58,-0.25,6.99,0,0,217.66,0,1.96,7.48,0,1,0,0,0,0,0,0,0.5,0,0.92,0,0,-0.58,4.67,0,-25.1,0,0,7,0.92,0,0,0,0,4.84,0,7,0,0.21,0.41,0,161.89,0,0,0.88,6.51,0,0,0,42,285716.34,8.82,0,0,1.74,0.27,1.94,0.61,0,0.51,0,0,0,0.33,0,169.02,146.84,0,0,1,0,0,0,0,0,-12.51,0,0,0,0.08,0,0,0.21,0.67,0,0.52,0,0,0,0,-0.3,0,0,21,144.35,0,14.06,24,0,3.5,0,0,1.01,0,3.91,0,0,0,0,2000014.35,0,0,0,3.43,0,0,-0.25,0.5,4.06,0,0,24,0,0,0,0,6.57,285716.34,0,27.65,2.23,0,0.92,1.25,20.38,0.02,0,6.73,0,1.06,0,0.91,0,9.69,0,0.92,10.16,0,0,-525.3,0,1.73,0,0,387.41,0,0,0,0,4.95,0,1.47,0,111.87,0,1.17,6.56,0,0,1.84,1.59,0,-0.02,0,0.65,0,3.5,0,0,0,0,1.5,0,0,5177.69,19.28,275.39,0.44,53.81,0,0,0,0,0,0,0,0,3.06,5.92,17.05,12.45,0,7.12,0,0,0,0.94,0,0,12.59,0,0,17.05,0,0,0,0,0,289.73,1.07,0,7.48,0,0,6.82,0,0,7,0,0,0,12.27,0,285716.34,0,24,0,0,0,0,0,0,0,23.92,0,1.75,0.62,1,0,-0.5,0,0.36,0,1.21,0,2.08,18.32,0,0,0,1.98,0,0,1.12,0,13.89,0,0,0,0,0,0,1.25,3.43,0,0,0,2.47,0,0,0,0,0,4.41,0.07,0,152.26,0,6.56,0,0,0.57,0,0,0,3.76,0.92,0,0,0,0,12,0,5.67,7,25.01,0,0,0,0,0,0,0,0,0,6.73,0,0,0,-0.06,0,0.45,0,0,1.43,0.49,0.13,0,0,1,17.05,0,0,0,0,0,0,0,0,174.6,0,0,7,0,0.32,98.11,0.26,0,0,0,0,32.32,6.54,0,0,0,0,0,0,0.22,0,0,7.86,28.45,0,0,0,0,1377.3,0,9.59,0,0.4,0,3.43,1.3,0,0,0.29,1.38,0,2.95,0.21,0,0,28,1.74,4.57,6.55,0.94,0,0,0,0,0,0,0,2.6,1.5,2.03,1.89,12,3,1.43,0,0.47,0,0,0,0,0,0,0.37,0,0,0,0,1.75,0.21,-2.35,0,0,0,0.21,0,-0.01,0,0,0,0,0,0,2.84,0,564.97,12,0,1.75,3.57,7047.59,0,0.36,-0.15,0,0,3.15,0,0,0,0.28,3.47,0,159.51,6.72,0,0,0,0,0,0,2.98,0,0,0,0,0,-0.09,0,7.56,0,0,0,0,3399.79,0.92,0,0,6.42,26.18,0.5,0,0,6.54,2.08,-6.73,0,0,0,0.94,0,4.04,1.12,0,0,0,27.65,0,0,3.43,0,0,24.95,3476.41,17.05,0,0,0,5,3.37,0,6.2,0.62,0,0,64.75,1.09,0,13.93,0,0.18,0,-0.25,3.99,18.38,103.47,0,0,0,0,0,1.43,0,0.02,0,-0.25,0,0,1.07,0,0,0,0,25.77,29.6,2.16,2.08,3.6,4.12,0.04,0,0.47,0,0,0,0,2000014.35,1355.96,0,0,0,7.49,0,0.71,0,0,0,6.55,2.14,0.79,0,0,0,1.5,1.32,0,0,-2.02,1.36,0,0,1.53,12,0,0,6.54,0,0,0,2.23,0.06,3.62,0,0.7,0.29,0,6.98,0,8.88,0,0,0.03,0,0,0,0,0,10.79,0,10352.69,0,0,-700.4,0,0,0,0,0,0,7,0,0.67,-0.25,0,0,0.2,0,0,0,0,0,0.09,2000014.35,0,6.73,0.5,0,0,0,1.24,0.89,0,0.2,0,0,0,30,285716.34,4.41,0,0.51,7,10.16,0,0,0,4.86,0.22,1.21,3.18,0.21,6.92,-12.51,0,0,0,0,2.91,0,0,0,0,3.43,0,2000014.35,1.43,3.5,3.12,0,0,7.07,0,0,0,14.79,1.75,0,3.62,2.08,0,0,0,0,0,0.35,0,2.98,0,0,0,0,0,0,1.89,10.16,0,3.47,161.2,-0.3,685.14,0,0,0.28,0,0,0,0,5.2,0,0,0,0,0,0,0.5,0,24,0,0,0,1.25,0,1.73,0,0,0,0,2.18,0,9.06,0,0,0,0.5,0,0,0,0,21.66,0,1.07,0,0,0,3.43,0.5,0.43,0.23,0.95,3.5,-0.25,0,5.14,19.08,12,12,0,0,0,0,0,2.71,6.54,-11.12,25.51,0.7,2.33,0,1.96,0,82.24,0.46,0.21,0.4,0.67,0,0,3.01,0,0,0.13,48.77,0,50.03,6.99,0,0.68,8.1,0,0,0,8.67,0,7,0,0,0,0,0,0,0,8.18,0,0,24,0,0,1.53,285716.34,0,0,0.5,0,0,0.11,-0.07,7.68,0,0,43.63,136.96,0,0,6394.83,0.21,21,0.94,0,0,0,0.16,0,0,0,0,0,0,0,0,0,2.08,0,0.46,0,0,4.31,0,0,0,-1.59,3.13,0,0,3.3,0,285716.34,0,0,0,3.88,0,0,0.14,11.9,0,0.22,10.16,0,0,2000014.35,0.57,0,0,27.65,0,0,0.49,0,0,0,0,0,0,0,700.4,0,0,0,0,0,0,1.43,1.59,0,814.77,0,-3.5,0,0,6.11,1.66,0,0,2.71,2.2,0,2.73,36.75,0,15.61,0.5,1179.35,0,0,0,2.17,1.43,0,0,0.41,0,0.4,0,-0.25,1.84,0,0,0,-25.1,4.94,0,6469.42,0.52,0,0,0.86,0,0,0,0,0,0,0,-0.25,0,21,0,24,0,473.34,0,8.57,1.82,18.49,38.24,0,0,0,3.47,0,0,0,0,4.3,0,0.08,0.21,0,0.88,0,3.43,0,0,0,1.16,3,0,0,3.41,0.02,0,0.91,0.72,0,0,36.69,0,0.01,-0.01,0,0,0,0,0,7,0,-0.25,0,1,1.53,1.42,0,0,3.5,0,0,0,35.11,1.4,3.01,2.91,13.45,0.09,0,0,1.54,0,0.64,0.95,0,0,0,0,0,21,0,0,3.06,627.59,0,0,0,-6.73,0.28,0,0,0.44,0.21,0.16,29.75,0,1.21,3.47,0,13.56,-0.25,0,0,0,152.43,14.53,0,0.21,0,0,1.07,0,0,0,0,0,0.58,299.37,0,0,0,0,0,0,0.95,0,0,0,27.65,0,0,1.54,376.65,0.21,0,0,0,0.11,0,1050.59,6.73,26.9,0,0,-376.65,440.19,7,0,1.73,0,10.16,0,0,0,0,0,285716.34,12,0,0,0,0.78,0,0,0,14.6,0,1.53,20.21,3.62,12,2.15,0,0.45,0,0,0,1.43,0,0,24,0,70,0,0,0,0,1.01,0,0,0,0,0.09,0,0,12,3.23,1.96,354.94,337.06,6.8,0.37,0,299.11,1.59,0,15.3,1.11,0.05,0,0,0,12,10.78,0,0,0.41,0,0.52,0,3.81,0,19.28,0,0,0,32.28,0.34,0,154.03,-0.01,1.42,0,0,69.21,0.95,0,1.83,0,-0.25,1.07,0.04,0,0,2000014.35,0,-3.75,0,0,0,0,0,0.47,0,0,0,24,0,3.67,0,25.75,14.84,0,0,0,5.06,3.5,19.28,0,0,1.78,17.05,1.45,19.28,0.45,0,285716.34,0,0,9.33,0,0,0,3.83,4.13,3.63,4.7,0,0,0,0,0,0,12,1.63,0,0,2.2,42,0,19.32,1.55,0,0,0.62,5.86,0,0,0.8,0,10.16,0,0,0.07,0,0,0,0,13.01,0,24,0,0,1024.07,0,0.5,572.35,0,0,0,0,0,0,0,0,0.2,0,0,0,63.15,188.12,0,0,0,0.78,0,0,0,0,0,0,0,0,0,0,0.49,0,3.47,49,0,0,0,85.75,0,0,0,-0.25,0,12,0.43,0,0,0,0,0,0,1.9,0,0.27,4.48,184.92,0,0,0,0.28,6.95,0,3.98,1.43,3.78,0,0,0,-25.1,1,1.79,0.39,0,7,0,0,0,0,0,0,0,0.45,0,-0.2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+UMLKV0077,L,BICYCLOHEXYL,C12H22,Naphthene - major structure is saturated ring,Naphthenes,92-51-3,7094,C1CCC(CC1)C1CCCCC1,2.9175,0,0.9,0.51,-0.57,2.29,0,0.43,0,0,0,0.22,0,0,0,0,-0.16,-0.07,0,0,0,0.06,0,0.47,0.55,0,0,0.33,0.4,-42.35,0.3,0,0.69,8.02,0,3.92,0,0,0,51.32,-14,90.98,-0.01,328.09,0,0,0,0,1.1,4.15,90.9,0,0,0,2,51.32,0.44,0,0.66,0,62.18,20,0.07,336.41,0,0,3.62,0.52,140.77,1.43,9.03,47.57,4.97,1.15,0,1,0,0.16,0,0,1.34,1.02,1.22,1.88,0,0,1.36,0,0,-6.85,0,0,3.03,234.66,0,0,0,13.9,0,0,20.79,0,0,0,7.35,37.29,82.24,0,0.04,370.69,0.9,0,0,0,14.16,0,0,0,33.87,0,4.82,-0.05,7.02,0,0,229.43,0,4.23,9.08,0,2,6.8,6.05,0,0,0.43,0,0.01,-0.04,2.42,0.94,0,-0.67,4.89,0,-42.35,0,0.06,12,0.92,-409.75,0,0,0,0,0,12,249.43,0.23,0.22,0,169.59,0,0,2.56,17.19,0,0.83,0.02,140,5.53,11.46,178.56,11.57,1.78,1.56,2.82,1.37,0,0.53,0,0,0,0.35,0,164.82,238.29,0,-0.07,1.31,0.01,0,0,0,0.43,-8.01,0,0,3.45,1.46,0,22,0.48,1.8,0,0.55,0.12,0.43,0.21,0,-0.06,0,0,35,143.34,0.69,38.89,67.75,53.91,6.5,0.43,0,1.29,0,5.25,0,0,0,0,66.35,0,0,0,5.98,0,167.56,-0.02,0.01,1.74,0.78,0,67.75,0,0,0.2,0,10.54,5.18,0,47.12,2.78,0,1.18,1.59,40.88,2.61,0,6.77,0,1.73,8.02,0.94,0.02,11.91,0,2.63,5.03,0,0,-576.45,0,2.71,0,0.21,753.77,0,0,0.17,0,8.23,0,2.36,0,122.78,0,1.78,19.41,6.68,0.2,1.88,1.86,0,0,0,0.71,3.23,5.97,0,0,0,0,1.56,0,0,14969.39,83.95,408.6,0.94,100.29,0,0,0,0,0,0.02,0,0,4.3,9.07,54.77,84.19,1.89,7.16,0,0,0,1.23,0,0,20.78,0,0,51.32,9.49,0,0,0,0,983.42,0.98,0,18.26,0,2.46,6.96,0,0,10,0,0,0,33.76,0,5.53,0,67.75,0.07,0.43,0,0.02,2.69,0,0,31.84,0,2.75,1.18,1.08,0,-0.54,0.76,0.46,0,0.14,0,2.64,40.21,0,0,1.19,2.05,0,0,1.5,0,24.59,0,0.07,0.07,0.12,0,0,2.5,5.65,0,0,0,4.8,1.1,0,0,-220.35,3253.98,4.34,0.05,4.1,171.74,0,11.38,0,0,1.07,0,-1.83,1,4.51,1.74,0,0.05,0,1.14,33.87,66.41,13.26,13,6.32,0,12064.13,0.46,0,0,0,0,7.27,-258.62,13.93,0,-0.07,5.9,-0.04,0,0.66,0,0,1.36,0.74,0.18,0,0,2,51.32,0,0,8,0,0,0,0,0,852.66,0,9.51,24,0,0.53,166.17,0.83,0,0,1.89,0,53.15,11.35,0,0,6.54,0,0,0,0.93,0.08,0,9.31,1658.89,1.45013584448E-312,0,0,0,2739.35,0,22.29,0.01,0.48,0,5.65,0.34,0,0,0.49,2.79,-0.09,3.46,0.28,0,93,58,1.97,7.63,11.37,1.31,0.3,0,0.94,0,0,0,0,17.25,1.47,2.91,2.82,33.87,4,1.35,0,1.29,0.33,-0.31,6.26,0.08,0,0,1.23,0.02,0,0,0,1.73,0.18,-2.58,0,0,0,0.51,0,-0.02,0,0,0.94,0,0,0,8.33,2.52,940.04,33.87,0,2.75,3.72,13628.92,0,0.34,-0.15,0,0,3.1,0,2.8,0,0.48,2.62,0,275.84,6.96,0,35.18,0,0,0,0,3.49,0,0,0,0.24,0,-0.05,0.75,9.26,0,0,0,7.56,5766.05,1.17,0,0,14.16,38.77,0.02,0,0,11.27,3.37,-1.4,0.28,0,0,0.04,0,4.88,2.45,0,0,0,36.99,0,0,5.65,0.07,0,77.47,5589.72,51.32,0,0,0,13.76,4.08,12.2,7.5,1.18,0.46,0,111.33,3.09,1.29,31.41,1.292044929845E-312,0.13,0,-0.03,5.64,25.35,168.68,0,0,5.27,0,0,1.36,243.04,0.02,0.06,-0.05,4.09,0,0.98,0,0,0,0.89,26.04,30.28,5.51,3.04,3.75,7.47,0.75,489.1,0.7,0.13,0,2.83,0.05,66.35,2875.31,0,0,0,8.97,0,0.69,0,0.92,0,11.37,5.5,7,1.86,0,0,1.52,1.66,0,0,-1.32,1.37,0,0,1.8,33.87,169.04,0,11.35,0,0,47.81,2.36,0.05,6.02,0,0.7,0.49,0,17.23,0.02,10.61,16,0,0,0,0,0,23.22,0,17.96,0,17931.61,0,0,-281.99,0.87,1,0,0,0,0,12,0.03,0.22,-0.18,6.94,2.28,0.2,0,0,0,0,0,0.06,66.35,0,14.14,0.46,8494.12,0,0,3.21,1.1,0,0.2,0,0,0,70.38,5.53,5.8,0,0.55,14,4.96,0,0,0,15.86,0.43,1.25,6.35,0.34,6.98,-2.61,0,0,0,0.08,6.09,0.06,0,0,0.05,5.65,0,66.35,1.36,5.97,4.25,0,0,17.4,0,0,0,35.64,3.97,0,5.2,3.22,0,0,0,0,0,0.3,0,2.95,79.21,0,9.68,0,0,0,2.82,5.03,0,2.67,260.05,-0.19,1503.49,0,12.53,0.33,0,0.38,0,0,8.32,6.87,0.01,58.25,-1.93,-3.59,0,0.01,0,67.75,0,0,18.69,1.32,-0.02,1.97,0,0,0,0,2.98,0,25.9,0,837.96,0,0.5,0,-0.02,0,1.54,35.79,0,0.98,-1.16,20,0,5.65,0.46,0.44,0.44,1.07,5.97,-0.16,0,8.59,30.98,33.87,33.87,2,0,1246.66,0,0,3.3,11.35,-15.84,42.45,0.7,3.07,0,1.86,4.64,90.62,0.49,0.18,1.63,0.95,0,0,3.51,0,0,2.84,51.57,0,51.41,7.01,0,0.96,10.58,0,1.5,0,24.23,135.97,20,0.05,0,2.2,-0.07,0,0.06,0,9.79,0.2,0,67.75,0,1.14,1.82,5.53,0,0.01,0.01,34.83,-0.02,0,-0.03,7.65,62.8,0,104.91,467.37,0,0.14,12364.99,0.48,35,1.96,1.09,5.05,0,0.86,0.94,0,0.01,0,0,1044.85,0,0,0,3.04,0,0.73,0,0,11.53,2,0.07,-0.07,-1.33,0.15,0,0,4.53,6.11,5.53,0,0,2.32,9,0.9,0,0.09,11.9,0,0.23,5.03,-0.07,0,66.35,0.93,0,0.08,38.08,0,956.29,0.73,0,0,0,0,0,0.04,0,34.28,0,0,0,0,0,0,1.34,11.38,64.69,717.21,0.04,-6.5,0.04,0,7.32,1.93,0,0,0,5.57,-0.03,4.49,60.44,0,37.52,0.54,2141.79,0,0,0,3.48,1.34,0,0.2,0.64,0,0.46,0,-0.05,2.05,0,0,0,-42.35,8.5,0,10921.52,0.54,7.04,0,1.01,0,0.03,0.69,0,0,0,1.45,-0.16,0,34,0,67.75,0,471.66,0,11.73,3.57,51.31,99.57,0,2.31184018875E-313,2.114886843123E-312,4.15,0,3.57,0.02,0,11.96,0,0.67,0.34,0.81,2.56,0,5.65,0,0,0,13.93,7,0.05,0,3.47,0,0,0.91,1,0,0,101.49,0,0.01,0,0,0,0,1,0.9,37,0,-0.16,0,1,2.62,1.41,0.94,0.06,6,0,0.24,0,60.75,2.4,2.98,2.95,0.2,0.06,340.06,12,1.55,0,0.79,1.07,0,0,499.79,0.42,0,35,0,0,3.32,612.76,3.25,3571.17,0,-4.31,0.35,0,0.69,0.19,0.52,1.1,48.06,0,2.14,3.35,0,18.68,-0.16,0,0,-139.08,254.61,19.99,0,0.49,4.9,0,0.98,0.05,0,0.91,0,1.5,0.73,320.61,0.07,1.03,0,94.26,0,0,1.07,0,0,48.83,33.98,0,0,1.66,18.43,0.23,0,0,-0.07,0.18,7.6,1748.05,9.53,27.65,0,0,-151.65,779.61,10,0,1.59,0,5.03,173.35,0,0,3.04,0,5.53,33.87,-0.03,0,0,0.97,0,0,0,35.26,0,1.59,32.77,3.76,33.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+UMLKV0078,L,CIS-DECAHYDRONAPHTHALENE,C10H18,Naphthene - major structure is saturated 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+UMLKV0079,L,TRANS-DECAHYDRONAPHTHALENE,C10H18,Naphthene - major structure is saturated 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+UMLKV0080,L,CIS-2-BUTENE,C4H8,Olefin (alkene) with single C=C double bond,butenes,624-64-6,62695,CC=CC,0.271,0,0,0.38,-2.07,-2.43,0,0.4,0,0,0,0.15,0,0,0,0,-0.17,0,0,0,0,0.11,0,0.33,0.41,0,0,0,0.21,-14.14,0.5,0,0,0,0,1.79,0,0,0,6.81,-3.64,45.23,-0.06,327.17,2,0,0,0,0.1,1.51,0,0,0,0,1.73,6.81,0.41,0,0.79,0,12.14,1,0,0,0,0,2.9,0.27,10.32,0,0,0,5.95,0.08,0,1.4,0,0,0,0,1.5,0.94,0.21,0.65,0,0,1.15,0,0,-3.64,0,0,2.02,66.23,0,0,0,0,0,0,20.51,0,0,0,0,9.03,6,0,0.94,144.26,0,0,0,0,2.95,0,0,0,4.19,0,2.71,-0.25,6.97,0,0,198.95,0,2.16,5.51,0,0,0,0,0,2,0,0,0.5,-0.01,0.5,0,0,-0.67,4.67,0,-14.14,1,0,4,0.92,-125.07,0,0,0,0,0,4,0,0.5,0.15,0,161.89,0,2,0,3.25,0,0,0,14,3.03,6.42,0,0,1.2,0.27,1.21,0.08,0,0.51,0,0,0,0,0,169.02,83.91,0,-0.16,1,-0.04,0,0,0,0,-8.34,0,2,0,0.08,0,0,0.14,0.5,0,0.65,0,0,0,0,-0.3,0,0,10,145.94,0,4.4,8.39,0,2.5,0.33,0,0.1,0,2.71,0,0,0,0,12.14,0,0,0,2.1,0,0,-0.25,0.5,1.81,0,0,8.39,0,0,0,0,4.09,3.03,0,15.8,1.9,0,0.52,0.27,21.78,0.19,0,6.73,0,2.13,0,0.72,0,14.04,0,1.36,1,0,0,-150.08,2,0.94,0,0,83.02,0,0,0,0,3.41,0,0.92,0,97.44,0,2.67,6.56,0,0,1.38,1.55,0,0,0,0.62,0,1.49,0,0,0,0,0,0,0,1664.26,21.51,300.18,0.44,19.38,0,0,0,0,0,0,0,0,3,0.41,6.81,4,0,7.03,0,0,0,0.01,0,0,7.19,0,0,6.81,0,0,0,0,0,142.23,1.03,0,3.56,0,0,4.97,0,0,0,0,0,0,0.45,0,3.03,0,8.39,0,0,0,0,-9.1,0,0,17.01,0,0.79,0,0.93,0,-0.13,0,0.43,0,1.21,0,1.61,3.15,0,0,0,1.72,0,0,0.08,0,6.87,0,0,0,0,0,0,0.27,2.1,0,0,0,0.67,0,0,0,-67.26,0,4.86,0.2,0,121.16,0,2.08,0,0,0.16,0,-0.56,0,2.71,1.79,0,-0.18,0,0,5.16,0,0.4,2,2.11,0,0,0,0,0,0,0,0,0,0.5,0,-0.16,0,-0.04,0,0.79,0.17,0,1.15,0.9,9.25,0,0,0,6.81,0,0,0,0,0,0,0,0,133.77,0,0,0,0,0.73,56.06,0.65,0,0,0,0,20.22,2.07,0,0,0,0,0,0,1.21,0,0,5.99,9.14,0,0,0,0,248.23,0,0.6,4.64E-322,0.5,0,2.1,4.69,0,0,0.68,0.03,0,2.58,0.15,0,0,10,1.69,0.2,2.08,0.62,0,0,0,0.22,0,0.36,0,2.45,2,1.09,0.4,4.22,2,1.47,0,0.27,0,-0.56,0,0.17,0,0,0.4,0,0,0,0.33,2.55,0.26,-0.67,0,0,4,0.38,0,-0.02,0,0,0,0,0,0,0.63,9.564E-320,322.84,4.22,0,0.08,3.39,1559,0,0.14,-0.18,0,0,2.24,0,0,0,0.67,1.79,0,14.86,6.72,0,0,0,0,0,0,2.64,0,0,0,0,4,0,0.5,5.94,0,0,0,0,1942.74,1.79,0,0,2.08,16.27,0.5,0,0,2.07,0,-6.73,1.0454E-320,0,0,0.94,0,2.83,0.08,0,0,0,14.2,0,0,2.1,0,0,28.13,1986.52,8.58,0,0,0.29,2.19,2.4,0,4.55,0,0,0,34,9,0,1.97,0,0,0,0.05,1.92,3.38,80.36,0,0,0,0,0,1.15,0,0.02,0,-0.25,0,0,1.03,0,0,0.02,0.22,26.12,32.62,3.4,0,3.42,3.58,0.94,0,0.84,4.81E-321,0,0,0,12.14,415.7,0,0,0,5.19,0,0.79,0,0,0,2.08,3.37,0.42,0,0,0,0,0.62,0,0,1.35,1.69,0,0,0.5,5.17,0,0,2.07,0,0,0,1.98,0.22,1.71,0,0.7,0.68,0,3.19,0,6.15,0,-0.04,0.11,0,0,0,0.03,0,6.17,0,2646.2,0,0,-150.08,0,2,0,0,0,0.36,0,0,0.5,-0.17,0,0,0,0,2,0.29,0,0,0,12.14,0,6.11,0.5,0,0,0,0,0.42,0,0.36,0,0,0,5.16,3.03,4.86,0,0.65,1,1,0,0,0,0.37,0.4,1.21,2.59,0.5,6.92,-12.51,2,2,0,0.67,0.03,0,0,0,-0.18,2.1,0,12.14,1.15,1.91,1.49,0,0,3.29,0,0,0,8.19,0.33,0,0.85,0,0,0,0,0,0,0.33,0,1.92,0,0,0,0,0,0,1.01,1,0,3.08,92.11,-0.2,264.67,0,0.01,0.13,0,0,0,0,5.29,0,0,0,0,0,0,0.5,0,8.39,0,0,0.02,1.5,0,0.94,0,0,0,0,0.94,0,0.42,0,0,0,0.5,0,-0.18,0,5.8433E-320,12.37,0,1.03,0,0,0,2.1,0.64,0.41,0.06,1.03,1.91,-0.17,0,4,10.9,4.19,4.19,0,0,0,0,0,1.95,2.07,-26.38,14.58,0.7,1.66,0,0.64,0,66.4,0.41,0.26,0.4,0.26,0,0,2.69,0,0,0.12,48.77,0,50.03,6.99,0,0.26,7.87,0,0,0,2.62,0,0,-0.18,0,0,0,0,0,0,5.67,0,0,8.39,0,0,1.5,3.03,0,0,0.5,0,-0.03,0.11,-0.02,7.68,0,0,9.35,150.94,0,0,2180.9,0.5,11,0.94,0,0,0,0.5,0,0,0,0,0,0,0,0,0,1.1,0,0.28,0,0,1.5,0,-0.22,0,-6.17,1.01,0,0,1.58,0,3.03,0,0,0,0.2,0,0,0.33,11.89,2,0.22,1,-0.16,0,8.45,0.69,0,0,3,0,0,0.18,0,0,0,0,0,0,0,225.13,0,0,0,0,0,0,1.5,1.5,0,897.94,0,-0.5,0,0,4.23,1.66,0,0,0,3.49,-0.44,2.64,28,0,8.68,0.38,529.65,0,0,0,1.35,1.5,0,0.28,0.14,0,0.32,0,-0.25,1.79,0,0,0.5,-14.14,4.45,0,2894.32,0.39,0,0,0.67,0,0,0,0,0,0,-4.89,-0.17,0,12,0,8.39,0,481.93,0.36,2.58,9.57,5.48,22.2,0,0,0,2.67,0,0,-0.04,-0.03,2.02,0,0.08,0.5,0,0,0,2.1,4,0,0,2.68,3,-0.18,0,4.09,0.01,0,0.91,0.28,0,0,8.58,0,0.01,0,0,0,0,0,0,3,0,-0.17,0,0.5,0.5,2,0,0,2,0,0,0,17.28,0,1.97,2.94,13.45,0.28,0,0,1.89,0,0.69,1.03,2,0,0,-0.45,0,10,0,0,2.86,625.04,0,0,0,-4.48,0.23,0,0,0.08,0.38,0.5,24,0,1.21,1.79,0,2.1,-0.17,0,0,0,79.56,2.34,0,0.5,0,0,1.03,0,0,0,0,0,0.37,257.86,0,0,0,-100.06,0,0,1.03,0,0,0,14.2,0,0,1.52,121.07,0.5,0,0,0,0.06,0,600.34,11.28,26.9,0,0,-80.71,111.51,0,0,0.46,0,1,0,0,0,0,0,3.03,4.22,0,0.66,0,0.78,0,0,0,8.02,0,0.83,11.55,3.43,4.19,2.06,0,0.78,0,0,0,1.26,0,0,8.39,0,18,0,0,0,0,0.85,0,0,0,0,0,0,0,4.19,3.01,4,272.84,335.21,4.71,0.4,0,126.57,0.94,0,8.75,0.83,0.04,0,0,0,4.22,5.79,-53.81,2,0.15,0,0.66,0,3,0,21.51,0,0,0,23.09,0.76,0,160.8,-0.04,1.37,0,0.72,54.18,1.03,0,3.65,0,-0.25,1.03,0.02,-4.2,0,12.14,0,-8.84,0,0,0,0,1,0.27,0,0,0,8.39,0,3.45,0,14.71,2.2,0,0,0,1.96,1.5,16.34,0,0,1.27,6.81,1.4,11.02,0.79,0,2.11,0,0,4.92,0.02,0,0,3.28,3.21,1.69,2.68,0,0,0,0,0,0,4.19,0.38,0.5,0,0.78,10,0,11.04,2.33,0,0,1.26,2.4,0,0,0.56,0,1,1,0,0.02,0,0,-0.16,0,4.14,0,8.39,0,4,585.18,0,0.63,289.47,0,0,0,0,2.83,0,0,0,0.29,0,0,0,14.81,60.47,0,0,0,1,0,0,0,0,0,0,0.5,0,0,0,0.08,0,2.22,10,0,0,0,27,0,0,0,-0.25,0,4.22,0.12,0,0,0,0,-7.82,0,2.95,0,0.31,4.93,184.92,0,0,0,0.27,3.2,0,2.31,1.5,3.59,0,0,0,0,0,2.76,0.32,0,2,0,0,0,0,0,0,0,0.5,0,-0.37,0,1.19,0.87,0,-14.14,0,10.32,75.1,2.72,2.87,0,0.68,0,0,0,0,279.75,0,0,0,12.14,4.22,0,0,1,1.06,0.36,2188.44,0,0.03,0,0,0.85,0,0,0.3,-0.13,0,0,0,0.47,4.28,0,0,0,0,11.28,-0.67,0,0.85,-0.18,0,1.36,0,95.48,0,5.14,1.5,0.5,14.46,1,0,0,0.43,0,0.33,0.25,0,-0.06,0,1.23,0,0,0,1.21,1.68,0,-3.04,1.79,0.11,72.91,0,1.19,0,-0.02,0.72,0,0,0,1,2,0,1.03,0,32.01,4.19,0,0,209.07,7.23,0,0,0,0,1.08,0,0,5.8,0,0,0.98,0,0.71,0,239.74,4.22,0,0,4.32,8.04,0,3.61,0,0.5,1605.36,0,874.92,0,0,0,6.62,0,14.56,0.28,0,8.39,0.63,0.31,0,0,0,0,3.14,0.85,1.6393E-320,2,0,0,0.33,0.5,0,0,0.64,0,0.92,2.13,8.39,0,0,0,0,0,3.3,1.57,3.38,-0.02,4.27,0,1.21,0,0,0,0,2.85,0,0,2,1.03,0.39,-14.14,8,0,0,0,0,0,0,0,0,-0.01,0,1.15,0,0,0,0,0.58,0,0,0,0.45,0.2,0,0.14,8.62,0.61,0,0,0,0.18,0,2.39,0.69,0,0,0,0,0,-0.16,0,0,0,0,1.21,0,3.76,0,0,0,0,0,0,-0.67,0,0.96,0,0.01,3.16,0,2028.24,0.09,31.08,-0.16,11.28,9,8.39,0,5.47,8,0,0,0,0,0,0.27,0,0,55.11,0.82,3.39,0,0.63,0,-14.14,0,0.26,0,6.558E-320,21.51,-0.01,0.5,0,8.39,0,0,0.13,-0.19,0,0,3.53,0.55,1.84,4,0,0,78.74,0,0,8.39,0,0,0,0,0,0,0,0,0,0,8.45,0,0,2,5.17,0,0,0,0.71,3.15,-14.14,165.39,25.01,0,3.76,2,0,0,0,0,0.27,0,3.2,0.92,1,48.15,0,1,0,0,0,0,0,-0.08,6.81,0.35,0,0.27,0,14.2,0.5,92.6,0,0,0,0,0,0.02,0.04,0,2.58,0.6,0,1.25,0.36,2,1.44,0,0,0.09,1.5,0,0,0,0,0,0.15,0,0,0,3,0.68,0,2.37,0.4,171.59,1.15,0.4,15.51,-80.71,0,1.21,0,0,0.42,310.03,1.15,12.11,0.64,1.03,1.61,1.02,165.54,0 +UMLKV0081,L,TRANS-2-BUTENE,C4H8,Olefin (alkene) with single C=C double bond,butenes,624-64-6,62695,CC=CC,0.2792,0,0,0.38,-2.07,-2.43,0,0.4,0,0,0,0.15,0,0,0,0,-0.17,0,0,0,0,0.11,0,0.33,0.41,0,0,0,0.21,-14.14,0.5,0,0,0,0,1.79,0,0,0,6.81,-3.64,45.23,-0.06,327.17,2,0,0,0,0.1,1.51,0,0,0,0,1.73,6.81,0.41,0,0.79,0,12.14,1,0,0,0,0,2.9,0.27,10.32,0,0,0,5.95,0.08,0,1.4,0,0,0,0,1.5,0.94,0.21,0.65,0,0,1.15,0,0,-3.64,0,0,2.02,66.23,0,0,0,0,0,0,20.51,0,0,0,0,9.03,6,0,0.94,144.26,0,0,0,0,2.95,0,0,0,4.19,0,2.71,-0.25,6.97,0,0,198.95,0,2.16,5.51,0,0,0,0,0,2,0,0,0.5,-0.01,0.5,0,0,-0.67,4.67,0,-14.14,1,0,4,0.92,-125.07,0,0,0,0,0,4,0,0.5,0.15,0,161.89,0,2,0,3.25,0,0,0,14,3.03,6.42,0,0,1.2,0.27,1.21,0.08,0,0.51,0,0,0,0,0,169.02,83.91,0,-0.16,1,-0.04,0,0,0,0,-8.34,0,2,0,0.08,0,0,0.14,0.5,0,0.65,0,0,0,0,-0.3,0,0,10,145.94,0,4.4,8.39,0,2.5,0.33,0,0.1,0,2.71,0,0,0,0,12.14,0,0,0,2.1,0,0,-0.25,0.5,1.81,0,0,8.39,0,0,0,0,4.09,3.03,0,15.8,1.9,0,0.52,0.27,21.78,0.19,0,6.73,0,2.13,0,0.72,0,14.04,0,1.36,1,0,0,-150.08,2,0.94,0,0,83.02,0,0,0,0,3.41,0,0.92,0,97.44,0,2.67,6.56,0,0,1.38,1.55,0,0,0,0.62,0,1.49,0,0,0,0,0,0,0,1664.26,21.51,300.18,0.44,19.38,0,0,0,0,0,0,0,0,3,0.41,6.81,4,0,7.03,0,0,0,0.01,0,0,7.19,0,0,6.81,0,0,0,0,0,142.23,1.03,0,3.56,0,0,4.97,0,0,0,0,0,0,0.45,0,3.03,0,8.39,0,0,0,0,-9.1,0,0,17.01,0,0.79,0,0.93,0,-0.13,0,0.43,0,1.21,0,1.61,3.15,0,0,0,1.72,0,0,0.08,0,6.87,0,0,0,0,0,0,0.27,2.1,0,0,0,0.67,0,0,0,-67.26,0,4.86,0.2,0,121.16,0,2.08,0,0,0.16,0,-0.56,0,2.71,1.79,0,-0.18,0,0,5.16,0,0.4,2,2.11,0,0,0,0,0,0,0,0,0,0.5,0,-0.16,0,-0.04,0,0.79,0.17,0,1.15,0.9,9.25,0,0,0,6.81,0,0,0,0,0,0,0,0,133.77,0,0,0,0,0.73,56.06,0.65,0,0,0,0,20.22,2.07,0,0,0,0,0,0,1.21,0,0,5.99,9.14,0,0,0,0,248.23,0,0.6,4.64E-322,0.5,0,2.1,4.69,0,0,0.68,0.03,0,2.58,0.15,0,0,10,1.69,0.2,2.08,0.62,0,0,0,0.22,0,0.36,0,2.45,2,1.09,0.4,4.22,2,1.47,0,0.27,0,-0.56,0,0.17,0,0,0.4,0,0,0,0.33,2.55,0.26,-0.67,0,0,4,0.38,0,-0.02,0,0,0,0,0,0,0.63,9.564E-320,322.84,4.22,0,0.08,3.39,1559,0,0.14,-0.18,0,0,2.24,0,0,0,0.67,1.79,0,14.86,6.72,0,0,0,0,0,0,2.64,0,0,0,0,4,0,0.5,5.94,0,0,0,0,1942.74,1.79,0,0,2.08,16.27,0.5,0,0,2.07,0,-6.73,1.0454E-320,0,0,0.94,0,2.83,0.08,0,0,0,14.2,0,0,2.1,0,0,28.13,1986.52,8.58,0,0,0.29,2.19,2.4,0,4.55,0,0,0,34,9,0,1.97,0,0,0,0.05,1.92,3.38,80.36,0,0,0,0,0,1.15,0,0.02,0,-0.25,0,0,1.03,0,0,0.02,0.22,26.12,32.62,3.4,0,3.42,3.58,0.94,0,0.84,4.81E-321,0,0,0,12.14,415.7,0,0,0,5.19,0,0.79,0,0,0,2.08,3.37,0.42,0,0,0,0,0.62,0,0,1.35,1.69,0,0,0.5,5.17,0,0,2.07,0,0,0,1.98,0.22,1.71,0,0.7,0.68,0,3.19,0,6.15,0,-0.04,0.11,0,0,0,0.03,0,6.17,0,2646.2,0,0,-150.08,0,2,0,0,0,0.36,0,0,0.5,-0.17,0,0,0,0,2,0.29,0,0,0,12.14,0,6.11,0.5,0,0,0,0,0.42,0,0.36,0,0,0,5.16,3.03,4.86,0,0.65,1,1,0,0,0,0.37,0.4,1.21,2.59,0.5,6.92,-12.51,2,2,0,0.67,0.03,0,0,0,-0.18,2.1,0,12.14,1.15,1.91,1.49,0,0,3.29,0,0,0,8.19,0.33,0,0.85,0,0,0,0,0,0,0.33,0,1.92,0,0,0,0,0,0,1.01,1,0,3.08,92.11,-0.2,264.67,0,0.01,0.13,0,0,0,0,5.29,0,0,0,0,0,0,0.5,0,8.39,0,0,0.02,1.5,0,0.94,0,0,0,0,0.94,0,0.42,0,0,0,0.5,0,-0.18,0,5.8433E-320,12.37,0,1.03,0,0,0,2.1,0.64,0.41,0.06,1.03,1.91,-0.17,0,4,10.9,4.19,4.19,0,0,0,0,0,1.95,2.07,-26.38,14.58,0.7,1.66,0,0.64,0,66.4,0.41,0.26,0.4,0.26,0,0,2.69,0,0,0.12,48.77,0,50.03,6.99,0,0.26,7.87,0,0,0,2.62,0,0,-0.18,0,0,0,0,0,0,5.67,0,0,8.39,0,0,1.5,3.03,0,0,0.5,0,-0.03,0.11,-0.02,7.68,0,0,9.35,150.94,0,0,2180.9,0.5,11,0.94,0,0,0,0.5,0,0,0,0,0,0,0,0,0,1.1,0,0.28,0,0,1.5,0,-0.22,0,-6.17,1.01,0,0,1.58,0,3.03,0,0,0,0.2,0,0,0.33,11.89,2,0.22,1,-0.16,0,8.45,0.69,0,0,3,0,0,0.18,0,0,0,0,0,0,0,225.13,0,0,0,0,0,0,1.5,1.5,0,897.94,0,-0.5,0,0,4.23,1.66,0,0,0,3.49,-0.44,2.64,28,0,8.68,0.38,529.65,0,0,0,1.35,1.5,0,0.28,0.14,0,0.32,0,-0.25,1.79,0,0,0.5,-14.14,4.45,0,2894.32,0.39,0,0,0.67,0,0,0,0,0,0,-4.89,-0.17,0,12,0,8.39,0,481.93,0.36,2.58,9.57,5.48,22.2,0,0,0,2.67,0,0,-0.04,-0.03,2.02,0,0.08,0.5,0,0,0,2.1,4,0,0,2.68,3,-0.18,0,4.09,0.01,0,0.91,0.28,0,0,8.58,0,0.01,0,0,0,0,0,0,3,0,-0.17,0,0.5,0.5,2,0,0,2,0,0,0,17.28,0,1.97,2.94,13.45,0.28,0,0,1.89,0,0.69,1.03,2,0,0,-0.45,0,10,0,0,2.86,625.04,0,0,0,-4.48,0.23,0,0,0.08,0.38,0.5,24,0,1.21,1.79,0,2.1,-0.17,0,0,0,79.56,2.34,0,0.5,0,0,1.03,0,0,0,0,0,0.37,257.86,0,0,0,-100.06,0,0,1.03,0,0,0,14.2,0,0,1.52,121.07,0.5,0,0,0,0.06,0,600.34,11.28,26.9,0,0,-80.71,111.51,0,0,0.46,0,1,0,0,0,0,0,3.03,4.22,0,0.66,0,0.78,0,0,0,8.02,0,0.83,11.55,3.43,4.19,2.06,0,0.78,0,0,0,1.26,0,0,8.39,0,18,0,0,0,0,0.85,0,0,0,0,0,0,0,4.19,3.01,4,272.84,335.21,4.71,0.4,0,126.57,0.94,0,8.75,0.83,0.04,0,0,0,4.22,5.79,-53.81,2,0.15,0,0.66,0,3,0,21.51,0,0,0,23.09,0.76,0,160.8,-0.04,1.37,0,0.72,54.18,1.03,0,3.65,0,-0.25,1.03,0.02,-4.2,0,12.14,0,-8.84,0,0,0,0,1,0.27,0,0,0,8.39,0,3.45,0,14.71,2.2,0,0,0,1.96,1.5,16.34,0,0,1.27,6.81,1.4,11.02,0.79,0,2.11,0,0,4.92,0.02,0,0,3.28,3.21,1.69,2.68,0,0,0,0,0,0,4.19,0.38,0.5,0,0.78,10,0,11.04,2.33,0,0,1.26,2.4,0,0,0.56,0,1,1,0,0.02,0,0,-0.16,0,4.14,0,8.39,0,4,585.18,0,0.63,289.47,0,0,0,0,2.83,0,0,0,0.29,0,0,0,14.81,60.47,0,0,0,1,0,0,0,0,0,0,0.5,0,0,0,0.08,0,2.22,10,0,0,0,27,0,0,0,-0.25,0,4.22,0.12,0,0,0,0,-7.82,0,2.95,0,0.31,4.93,184.92,0,0,0,0.27,3.2,0,2.31,1.5,3.59,0,0,0,0,0,2.76,0.32,0,2,0,0,0,0,0,0,0,0.5,0,-0.37,0,1.19,0.87,0,-14.14,0,10.32,75.1,2.72,2.87,0,0.68,0,0,0,0,279.75,0,0,0,12.14,4.22,0,0,1,1.06,0.36,2188.44,0,0.03,0,0,0.85,0,0,0.3,-0.13,0,0,0,0.47,4.28,0,0,0,0,11.28,-0.67,0,0.85,-0.18,0,1.36,0,95.48,0,5.14,1.5,0.5,14.46,1,0,0,0.43,0,0.33,0.25,0,-0.06,0,1.23,0,0,0,1.21,1.68,0,-3.04,1.79,0.11,72.91,0,1.19,0,-0.02,0.72,0,0,0,1,2,0,1.03,0,32.01,4.19,0,0,209.07,7.23,0,0,0,0,1.08,0,0,5.8,0,0,0.98,0,0.71,0,239.74,4.22,0,0,4.32,8.04,0,3.61,0,0.5,1605.36,0,874.92,0,0,0,6.62,0,14.56,0.28,0,8.39,0.63,0.31,0,0,0,0,3.14,0.85,1.6393E-320,2,0,0,0.33,0.5,0,0,0.64,0,0.92,2.13,8.39,0,0,0,0,0,3.3,1.57,3.38,-0.02,4.27,0,1.21,0,0,0,0,2.85,0,0,2,1.03,0.39,-14.14,8,0,0,0,0,0,0,0,0,-0.01,0,1.15,0,0,0,0,0.58,0,0,0,0.45,0.2,0,0.14,8.62,0.61,0,0,0,0.18,0,2.39,0.69,0,0,0,0,0,-0.16,0,0,0,0,1.21,0,3.76,0,0,0,0,0,0,-0.67,0,0.96,0,0.01,3.16,0,2028.24,0.09,31.08,-0.16,11.28,9,8.39,0,5.47,8,0,0,0,0,0,0.27,0,0,55.11,0.82,3.39,0,0.63,0,-14.14,0,0.26,0,6.558E-320,21.51,-0.01,0.5,0,8.39,0,0,0.13,-0.19,0,0,3.53,0.55,1.84,4,0,0,78.74,0,0,8.39,0,0,0,0,0,0,0,0,0,0,8.45,0,0,2,5.17,0,0,0,0.71,3.15,-14.14,165.39,25.01,0,3.76,2,0,0,0,0,0.27,0,3.2,0.92,1,48.15,0,1,0,0,0,0,0,-0.08,6.81,0.35,0,0.27,0,14.2,0.5,92.6,0,0,0,0,0,0.02,0.04,0,2.58,0.6,0,1.25,0.36,2,1.44,0,0,0.09,1.5,0,0,0,0,0,0.15,0,0,0,3,0.68,0,2.37,0.4,171.59,1.15,0.4,15.51,-80.71,0,1.21,0,0,0.42,310.03,1.15,12.11,0.64,1.03,1.61,1.02,165.54,0 +UMLKV0082,L,ISOBUTENE,C4H8,Olefin (alkene) with single C=C double bond,Olefins,0115-11-7,8255,CC(=C)C,0.2557,0,0,0.38,-1.14,-2.43,0,0.4,0,0,0,0.27,0,0,0,0,0.08,0,0,0,0,0,0,0.33,0.47,0,0,0.58,0.3,-14.26,0.58,0,0,0,0,1.63,0,0,0,5.9,1.82,48.77,0.11,343.54,1,0,0,0,0.46,1.51,0,0,0,0,1.74,5.9,0.41,0,0.66,0,3000000,0,0,0,0,0,2.7,0.27,9.29,0,0,0,3.54,0.08,0,1.3,0,0,0,0,1.5,0.94,0.53,1,0,3.56,0.92,0,0,12.76,0,0,2.43,60.88,0,0,0,0,0,0,21.25,0,0,0,0,3.86,0,0,0.94,163.04,0,0,0,0,3.23,0,1.17,0,3.9,0,2.83,0.5,7.12,0,0,198.95,0,0,6.19,0,0,0,0,0,0,0,0,0,-0.08,0,0,0,2.54,4.67,0,-14.26,1,0,4,0.92,-800.45,0,0,0,0,0,4,0,0.55,0.27,0,161.89,0,1.97,0,3.29,0,0,0,9,750000,6.45,0,0,1.06,0.27,1.21,0.08,0,0.51,0,0,0,0,0,184.92,83.91,0,-1,0,-0.04,0,0,0,0,4.17,0,2,0,0.08,0,0,0,0.46,0,0.62,0,0,0,0,0.61,0,0,10,145.94,0,5.36,7.79,0,2.5,0.5,0,0.27,0,2.64,0,0,0,0,3000000,0,0,0,2.59,0,0,0.39,0,3.23,1.11,0,7.79,0.39,0,0.5,0,4.08,750000,0,15.8,1.9,1,0.56,0.27,19.93,0,0,6.73,0,1.81,0,0.79,0,11.46,0,0.93,5.97,0,0,75.04,0,0.94,0,0,141.09,0,0,0.25,0,3.58,0,0.92,0,114.74,0,4.63,1.02,0,0,1.25,1.57,0,0.02,0,0.72,0,1.35,0,0,0,0,0,0,0,0,19.92,110.09,0,20.39,0,0,0,0,0,0,0,0,1.33,0.95,8.03,0,0,7.03,0,0,0,0.4,0,0,7.19,0,0,5.9,0,0,0,0,0,121.16,0,0,3.63,0,0,5.17,0,0,0,0,0,0,4.49,0,750000,0,7.79,0,0,0,0,-9.1,0,0,15.49,0,0.45,0,1.11,0,-0.13,0,0.4,0,1.21,0,1.61,3.38,0,0,0,1.68,0,0,0.08,0,6.73,0,0,0,0,0,0,0.27,1.95,0,0,0,1.21,0,0,0.39,-430.46,0,0,0.2,0,133.67,0,2.08,0,0,0.46,0,-3.58,0,2.94,1.96,0,-0.18,0,0,4.65,0,0.98,2,750000,0,0,0,0,0,0,0,0,0,0,0,-1,0,0.02,0,0.66,0.14,0,0.92,0.74,4.01,0,0,0,5.9,0,0,0,0,0,0,0,0,95.85,0,0,0,0,0.53,56.06,0.51,0,0,0,0,20.22,2.08,0,0,0,0,0,0,1.21,0,0,6.59,0,0,0,0,0,193.71,0,1.13,0,0.47,0,1.95,4.93,0,0,0.49,0.2,0,2.33,0.15,0,0,12,1.7,0.71,2.08,0.88,0,0,0,0.25,0,0.39,0,0.76,2.17,0.58,0.4,3.94,1,1.15,0,0.27,0.35,-6.14,0,0.5,0,0,0.4,0,0,0,1.5,2.7,0.26,0.34,0,0,3,0.26,0,0,0,0,0,0,0,0,1,0,322.84,3.94,0,0.08,3.42,1835.79,0,0.24,-0.18,0,0,2.53,0,0,0,0.49,1.92,0,31.71,0,0,0,0,0,0,0,2.41,0,0,0,0,4,0.18,1,5.51,0,0,0,0,1942.74,1.96,0,0,2.23,16.4,0,0,0,2.07,0,13.45,0,0,0,0.94,0,2.94,0.08,0,0,0,12.62,0,0,1.95,0,0,3.6,1986.52,6.65,0,0,0.29,2.1,2.56,0,5.09,0,0,0,36.33,3.02,0,2.54,0,0,0,0.45,2.2,3.54,64.1,0,0,0,0,0,0.92,0,0.03,0.56,0.5,0,0,0,0,0,0.02,0,23.79,0,2.47,0,3.44,3.1,0.94,0,0.7,0,0,0,0,3000000,536.76,0,0,0,5.78,0,0.8,0,0,0,2.08,2.45,0.11,0,0,0,0,0.72,0,0,1.8,2.38,0,0,0.46,4.66,0,0,2.08,0,0,0,2.35,0.39,1.64,0,0.7,0.49,0,3.3,0,6.88,0,-0.17,0,0,0,0,0,0,6.17,0,2449.96,0,0,525.3,0,2,0,0,0,0,0,0,0.46,0.37,0,0,0,0,2,0.29,0,0,0,3000000,0,0.94,0.45,0,0,0,0,0.48,0,0.39,0,0,0,4.65,750000,0,0,0.62,0,5.97,1,0,0,0.72,0.4,1.21,2.24,0.55,6.72,25.01,3.56,2,0,0.67,0.45,0.56,0,0,-0.18,1.95,0,3000000,0.92,1.73,1.71,0,0,3.39,0,0,0,7.79,0,0,5.97,0,0,0,0,0,0,0.4,0,2.25,0,0,0,0,0,0,0.63,5.97,0,3.58,92.11,0.1,268.92,0,0,0.15,0,0,0,0,4.88,0,0,0,0,0,0,0,0,7.79,0,0,0,1,-0.19,0.94,0,0,0,0,0.94,0,3.12,0,0,0,0.5,0,-0.45,3,0,12.37,0,0,0,0,0,1.95,0.58,0.41,0.06,2.06,1.73,0.08,0.39,4,10.9,3.9,3.9,0,0,0,0,0,1.95,2.08,-16.64,14.58,0.7,1.21,0,0.99,0,81.15,0.49,0.26,0.4,0.26,0,0,2.46,0,0,0.04,48.77,0,50.03,6.99,0,0.26,7.48,0,0,0,2.6,0,0,-0.18,0,0,0,0,0,0,6.19,0.5,0,7.79,0,0,1.52,750000,0,0.05,0,0,-0.22,0,0.06,7.68,0,0,9.34,0,0,0,2406.03,0.46,11,0.94,0,0,0,0.46,0,0,0,0,0,0,0,0,0,0,0,0.28,0,0,1.8,0,-0.22,0,-3.98,0,0,0,1.81,0,750000,0,0,0,0.65,0,0,0.37,11.89,1.97,0.22,5.97,-1,0,3000000,1.13,0,0,0,0,0,0.18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.5,0.46,0,0,0,-0.5,0,0,4.69,1.72,0,0,0,2.54,-1.89,2.14,29.67,0,8.23,0.38,529.65,0,0,0,1.35,1.5,0,0.5,0.14,0,0.32,0,0.5,1.8,0,0,0.75,-14.26,3.86,0,2899.79,0.46,0,0,0.74,0,0,0,0,0,0,-4.89,0.08,0,12,0,7.79,0,457.1,0,2.32,3.82,6.96,17.39,0,0,0,2.67,0,0,-0.08,-0.38,1.86,0,0.08,0.55,0,0,0,1.95,4.72,0,0,0,2,-0.18,0,4.49,0,0,0.91,0.28,0,0,6.65,0,0.01,0.05,0,0,3.56,0,0,3,0,0.08,0,0.5,0.46,2.31,0,0,2,0,0,0,17.28,0,2.3,2.99,0,0.21,0,0,2.02,0,0.36,2.06,0,0,0,-0.45,0,10,0,0,3.32,654.92,0,0,0,2.24,0.14,0,0,0.24,0.26,0.46,27.78,0,1.21,1.63,0,2.49,0.08,0,0,0,79.56,2.7,0,0.46,0,0,0,0,0,0,0,0,0.43,308.39,0,0,0,-100.06,0,0,2.06,0,0,0,10.82,0,0,1.55,0,0.55,0,3.56,0,0.06,0,600.34,13.28,26.9,0,0,282.49,113.88,0,0,0.8,0,5.97,0,0,0,0,0,750000,3.94,0,0.58,0,0.44,0,0,0,7.62,0,0.63,11.55,3.46,3.9,2.16,0,0.66,0,0,0,1.31,0,0,10.44,0,21,0,0,0,0,0.92,0,0,0,0,0,0,0,3.9,2.84,0,309.68,285.69,5.09,0.4,0,126.59,0.76,0,8.75,1.07,0.05,0,0,0,3.94,5.62,-53.81,2,0.27,0,0.63,0,3,0,23.51,0,0,0,29.82,0.55,0,161.1,0.14,1.4,0,0,36.14,2.52,0,0,0,0.5,0,0.02,-26.9,0,3000000,0,-4.75,0,0,0,0,1,0.27,0,0,0,10.35,0,3.47,0,14.71,2.71,0,0,0,2.22,1.5,11.17,0,0,1.13,5.9,1.44,11.02,0.66,0,750000,0,0,4.83,0,0,0,2.84,3.23,1.5,2.68,0,0,0,0,0,0,3.9,0.72,1.5,0,0.89,9,0,11.04,1.65,0,0,0,2.4,0,0,0.75,0,5.97,1,0,0,0,0,-1,0,4.97,0,7.79,0,0,585.18,0,0.63,239.89,0,0,0,0,0,0,1,0,0.13,0,0,0,17.82,0,0,0,0,0,0,0,0,0,0,0,0.46,0,0,0,0.08,0,2.65,10,0,0,0,38,0,0,0,0.5,0,3.94,0.25,0,0,0,0,-50.03,0,2.12,0,0.28,0,0,0,0,0,0.08,3.32,0,1.85,1.5,3.61,0,0,0,-14.69,0,1.98,0.32,0,3,0,0,0,0,0,0,0,0,0,-0.09,0,1.37,1,0,-14.26,0,9.29,75.1,2.44,0,0,1.04,0,0,0,0,0,0,0,0,3000000,3.94,1.17,0,1,1.26,0.56,2188.44,0,0.03,0,0,0.89,0,1.17,0.59,-0.8,0,0,0,0.94,3.7,0,0,0,0,13.28,3.18,1,5.97,-0.18,0,1.4,0,61.32,0,6.94,1.73,0.46,12.92,0,0,0,0.43,0,0,0.25,0,0.15,0,1.23,0,0,0,1.21,0.52,0,-19.44,1.66,0.1,31.08,0,1.85,0,-0.01,0.39,0,0,0,5.97,2,0,2.06,0,17.52,5.13,0,0,166.89,7.23,0,0,0,0,1.13,0,-14.69,6.44,0,0,0,0,0.96,1.11,224.36,5.14,0,0,3.74,7.65,0,4.01,0,0,1605.36,0,652.76,0,0,0,6.21,0,15.26,0,0,7.79,0.63,0.29,0,0,0,0,1.57,0.61,0,3.56,0,0,0.04,0.55,0,0,0.99,0,0.92,1.81,7.79,0,0,0,0,0,3.61,1.57,2.45,0.01,3.69,0,1.21,0,0,0,0,2.67,0,0,1.17,2.06,0.46,-14.26,8.67,0,0,0,0,0,0,0,0,-0.01,0,1.06,0,0,0,0,0.58,0,1,0,0.51,0.21,0,0,9.99,0,0,0,0,0.18,0,2.67,0.67,0,0,0,0,0,-0.99,0,0,0.18,0,1.21,0,4.01,0,0,0,0,0,0,2.35,0,0.96,0,0,3.89,0,3883.27,0.09,0,-1,9.69,0,7.79,0,0,8,0,0,0,0,0,0.27,0,0,70.42,0.68,3.38,0,1.09,0,-14.26,0,0.26,0,0,23.51,-0.03,0,0,7.79,0,0,0.26,-1.21,0,0,3.55,0.07,2.18,3.94,0,0,21.34,0,0,7.79,0,0,0,0,0,0,0,0,0,0,3000000,0,0,0,4.66,0,0,0,0.71,3.21,-14.14,153.12,0,0,3.54,0,0,0,0,0,0.08,0,3.19,0.55,1.73,48.15,0,1,0,0,0,0,0,-0.06,5.9,0.28,0,0.27,0,12.62,0,77.52,0,0,0,0,0,0.02,0.13,0,2.32,0.6,0,1.15,0.39,1.17,0.96,0,0,0.09,1.5,0,0,0,-0.01,0,0.27,0,0,0,3,0.49,0,2.59,0.4,197.55,0.37,0.4,12.11,40.36,0,1.21,0,0,2.79,342.51,0.92,12.11,0,0,1.79,0,165.54,0 +UMLKV0083,L,1-HEXENE,C6H12,Olefin (alkene) with single C=C double bond,Olefins,592-41-6,11597,CCCCC=C,0.3423,0,0.81,0.45,-3.21,-2.43,0,0.4,0,0,0,0.1,0,0,0,0,-0.25,-0.13,0,0,0,0.06,0,0.41,0.53,0,0,0,0.32,-1.53,0.43,0,0,0,0,1.96,0,0,0,18.38,-9.11,58.25,0,328.12,2,0,0,0,0.57,2.29,80.71,0,0,0,1.81,18.38,0.42,0,0.81,0,18.41,3,0.5,40.31,0,0,3.27,0.27,24.22,0,0.18,0,6.2,0.35,0,1.24,0,0,0,0,1.5,0.09,0.27,0.7,0,3.6,1.35,0,0,0,0,0,2.62,121.74,0,0,0,5.64,0,0,20.15,0,0,0,0.22,12.68,53.96,0,0.94,197.56,0.81,0,0,0,5.31,0,0,0,11.18,0,3.7,0,6.96,0,0,205.55,0,4.21,6.61,0,0,0,6.94,0,1,0,0,0,-0.01,3,0.89,0,-1.21,4.67,0,-1.53,1,0.08,6,0.92,-50.03,0,0,0,0,0,6,0,0.53,0.11,0,161.89,0,2.18,0.25,7.42,0,0,0,38,3.13,7.76,0,0,1.48,0.27,1.75,0.58,0,0.51,0,0,0,0,0,168.32,125.86,0,-0.03,1.67,-0.03,0,0,0,0,-12.51,0,1,25.01,0.08,0,0,0.72,0.52,0,0.54,0,0,0,0,0,0,0,16,145.38,0,17.16,22.36,0,3.5,0.4,0,0.72,0,3.3,0.01,0,0,0,18.77,0,0,0,5.17,0,171.67,0.01,0,0.19,1.56,0,22.36,0.39,0,0.32,0,6.04,3.07,0,23.7,2.12,1,0.69,0.27,26.32,0.09,0,6.73,0,2.05,0,0.74,0,17.69,0,3.46,1.76,0,0,-375.21,1,1.54,0,0,207.99,0,0,0,0,4.83,0,1.35,0,99.08,0,5.07,15,10.28,0,1.6,1.63,0,0,0,0.61,0,2.52,0,0,0,0,1.3,0,0,3570.79,60.3,381.46,0.81,35.43,0,0,0,0,0,0.44,0,0,5,1.09,25.99,17.03,0,7.08,0,0,0,0.64,0,0,10.79,0,0,18.38,0,0,0,0,0,405.55,0.85,0,7.5,0,1.05,5.04,0.08,0,3,0,0,0,2.69,0,3.13,0,22.36,0.5,0,0,0.02,-5.89,0,0,21.21,0,1.8,0,0.92,0,-0.25,0.67,0.45,0,1.21,0,1.95,5.63,0,0.08,1,1.81,0.01,0,0.08,0,10.84,0,0.5,0.5,0,0,0,1.04,3.73,0,0,0,1.43,0,0,0.39,-26.9,186.5,4.9,0.14,3.64,136.39,0,3.87,0,0,0.71,0.08,-0.22,0.98,3.3,3.24,0,-0.12,0,0,12.11,31.08,1.96,4,3.16,0,2060.04,0,0,0.08,0,0,6.94,-75.04,13.21,0,-0.03,0,-0.06,0,0.81,0.09,0,1.35,0.91,6.23,0,0,0,18.38,0,0,0,0,0,0,0,0,398.53,0,0,2,0,0.77,84.09,0.82,0,0,0,0,29.45,3.87,0,0,0,0,0,0,0.27,0.6,0,7,253.31,0,0,0,0,644.79,0,2.65,0,0.48,0,3.73,3.23,0,0,0.72,0.89,-0.39,3.08,0.25,0,20,18,1.77,0.52,3.87,1.07,0,0,0.89,0.19,0,0.33,0,2.99,1.92,1.97,1.46,11.18,3,1.21,0,0.43,0,-0.2,0.07,0.1,0,0,0.33,0.73,0,0,0.2,2.32,0.22,-1.68,0,0,6,0.83,0,-0.02,0,0,0.89,0,0,0,2.14,0.31,484.26,11.18,0.08,1.27,3.46,3665.84,0,0.24,-0.31,0,0,2.77,0,1.45,0,0.7,0.82,0,38.12,6.91,0,41.22,0,0,0,0,3.12,0,0,0,0,6,0,0.67,6.91,0,0,0,1.02,2914.11,2.21,0,0,4.17,21.61,0.05,0,0,2.85,1.1,0,0.03,0,0,0.94,0,3.5,0.91,0,0.01,0,13.2,0,0,3.73,3.68,0,69.32,2979.78,19.57,0,0,0.29,4.89,2.94,0.29,5.46,0,0,0,52.75,10.45,1.67,4.29,0,0.17,0,0.04,2.98,9.47,125.5,0.01,0,0.1,0,0,1.35,0,0.02,0.6,0,0,0,0.85,0,0,0.01,0.22,25.42,34,5.3,0,3.49,5.92,0.37,411.52,0.86,0.02,0,0,0,18.77,814.2,0,0,0,6.42,0,0.73,0,1.08,0,3.87,5.32,2.03,13.45,0,0,1.18,0.94,0,0,0.44,1.55,0,0,0.52,12.11,150.08,0,3.87,0,0,0,2.08,0.28,2.66,0,0.7,0.71,0,6.96,0,7.59,0,-0.04,0.01,0,0,0,2.01,0,9.25,0,6158.86,0,0,0,0.72,4,0,0,0,0.33,4,0.04,0.52,-0.14,6.88,0,0.22,0,2,0.29,0,0,0,18.77,0,18.77,0.5,1109.51,0,0,0.5,0.63,0,0.39,0,0,0,12.11,3.13,8.6,0,0.53,3,1.75,0,0,0,1.41,0.4,1.21,5.06,0.78,6.93,0,3.6,2,0,0.8,0.06,0.6,0,0,-0.12,3.73,0,18.77,1.35,2.91,2.29,0,0,7.06,0,0,0,15.69,0.76,0,1.77,1.39,0,0,0,0,0,0.36,-0.01,2.53,36.01,0,0.21,0,0,0,1.94,1.76,0,1.17,138.17,-0.3,466.92,0,0.38,0.19,0,0.13,0,0,7.88,6.72,0,6,-3.36,-6.25,0,0,0,22.36,0,0,1.38,1.58,-0.39,0.94,0,0,0,0,1.83,0,2.21,0,1019.11,0,0.5,0,-0.15,0,0.19,18.56,0,0.85,-0.34,0,0,3.73,0.58,0.42,0.19,0.92,2.91,-0.25,0.39,6,16.35,11.18,11.18,0,0,0,0,0,2.4,3.87,-42.81,21.87,0.7,2.38,0,0.69,4.46,72.32,0.43,0.22,0.4,0.55,0,0,3.14,0,0,1.46,48.77,0,50.03,6.99,0,0.56,9.89,0,0,0,7.08,0,0,-0.12,0,0,-0.13,0,0,0,7,0.32,0,22.36,0,0,1.58,3.13,0,0,0,2.67,-0.01,0,0,7.68,8.68,0,26.05,434.75,0,0,4091.65,0.8,17,0.94,0,5.98,0,0.04,0.89,0,0.04,0,0,1282.58,0,0,0,1.61,0,0.42,0,0,3.92,0,-0.14,-0.15,-7.79,0,0,0,2.44,0,3.13,0,0,0.02,1.5,0.81,0,0.26,11.79,2.18,0.22,1.76,-0.03,0,18.98,0.14,0,0.61,9.9,0,0,0.41,0,0,0,0,0,1.26,0,0,0,0,0,0,0,0,1.5,2.53,0,825.86,0,-1.5,0.33,0,5.24,1.83,0,0,0,5.35,-0.72,4.07,39.5,0,16.48,0.42,866.61,0,0,0,2,1.5,0,0.24,0.34,0,0.4,0,0,1.87,0,0,0.33,-1.53,6.67,0,4710.93,0.52,3.5,0,0.88,0,0,0,0,0,0,-3.17,-0.25,0,18,0,22.36,0,476.75,0.33,4.04,10.64,23.21,50.14,0,0,0,3.25,0,0,-0.18,-0.01,3.99,0,0.08,0.78,0,0.14,0,3.73,5.56,0,0,3.05,5,-0.12,0,3.85,0,0,0.91,0.59,0,0,19.57,0,0.01,0,0,0,3.6,3,0.81,5,0,-0.25,0,0.67,1.24,1.99,0.89,2.73,3,0,0,0.01,27.31,0.98,2.57,2.89,0,0.26,0,0,1.76,0,0.75,0.92,1,0,82.62,-0.45,0,16,0,0,2.83,602.04,1.76,0,0,-6.73,0.17,0,0,0.05,0.83,0.27,35.75,0,1.21,0.93,0,5.83,-0.25,0,0,-40.36,123.11,6.53,0,0.8,2.93,0,0.85,0.49,0,1.05,0,0,0.54,273.44,0.5,1.96,0,-100.06,0,0,0.92,0,0,7.05,14.13,0,0,1.57,0,0.53,0,3.6,-0.13,0.09,3.71,900.51,16.28,26.9,0,0,0,257.44,3,0,0.51,0,1.76,184.92,0,0,0,0,3.13,11.18,-0.01,0.56,0,0.87,0,0,0,15.53,0,1.23,17.33,3.51,11.18,2.11,0,0.8,0,0,0,1.46,0,0,31.28,0,47.5,-1.82,0,0,0,1.04,0.81,0,0,65.94,0,0,0,11.18,3.35,5.33,311.37,411.85,5.83,0.08,0,212.43,1.3,0,13.12,1.23,0.11,0,0,0,11.18,11.74,-53.81,1,0.11,0,0.53,0,3.58,0,58.3,0,0,0,27.14,0.79,0,157.03,-0.04,1.45,0,0.33,60.49,0.78,0,4.71,0,0,0.88,0.05,-0.73,0,18.77,0,-17.63,0,0,0.11,0,1,0.19,0,0,0,31.02,0,3.56,0,22.07,4.56,0,0,0,4.79,2.5,62.3,0,0,1.53,18.38,1.48,16.53,0.81,0,3.16,0,0,10.29,1.23,0,0,5.65,4.32,2.66,4.03,0,0,0,0,0,0,11.18,0.43,0.5,-0.15,1.29,35,0,16.56,4.6,0,0,1.03,6.04,0,0,0.95,0,1.76,1,0,0,0,0,-0.03,0,15.72,0,22.36,0,1.96,877.78,0,0.58,449.95,0,0,0,0,3.61,0,0,0,0.22,0,0,0,34.19,145.1,0,0,0.56,0.29,0,0,0.04,0,0,0,0.52,0,0,0,0.08,0,0.71,21,0,0.08,0,57.5,0,0,0,0,0,11.18,0.08,0,0.01,0,0,-1.35,0,5,0,0.4,68.62,170.04,0,0,0,1.65,6.92,46.6,3.39,1.5,3.67,0,0,0,-21.63,0,4.88,0.4,0,4,0,0,0,0,0,0,0,0.91,0,-0.28,0,1.21,1.15,0.44,-1.53,0,24.22,109.7,3.2,3.37,0,0.73,0,3.08,0,0,1714.41,0,0,0,18.77,11.18,0,0,1,1.02,1.01,3494.42,0,0.05,0,0,0.8,0,0,0.81,0.02,0,0,0.09,0.29,6.52,0,0.25,0,-0.13,18.54,0.06,1,1.77,-0.12,0,1.45,0,107.15,0,4.65,1.48,1.5,18.15,3.97,0,0,0.43,0,0.25,0.17,0,0,0,1.23,0.02,0,2.5,2.03,2.63,0,-1.21,3.35,0.11,90.71,0,0.78,215.6,-0.02,0.72,0,0,0,1.76,1,0.11,0.92,0,44.13,15.44,0,0,329.56,7.24,0,0,0,0,1.18,0,-21.63,6.87,0,0,0.73,0,1.13,1.56,304.71,15.44,0,0,6.56,15.44,0,4.34,0,0.96,2471.44,0,2721.21,0,0,0,7.66,0,15.02,-0.03,0,22.36,0.91,0.39,-0.11,0.01,0,0,3.5,0.87,0.06,3.6,0,0,0.49,0.56,0,0,0.69,0,0.92,2.05,22.36,0,0,0.25,4.57,0.71,4.08,1.61,5.28,-0.04,6.56,0,1.21,0,3.76,0,0,4.45,0.14,0,1.18,0.92,0.51,-1.53,11.5,0,0,0,0,0,0,0,0,-0.01,0,1.4,0,0,0,0,0.29,1.28,1,0,0.58,0.3,67.65,0.72,8.79,0,0,0,0,0.17,0,2.88,0.54,0,0,0.12,0,0,-0.02,0,0,0,0,1.21,0,4.65,0,0,0,0,0,0,0,0,0.96,6.1,1.19,2.89,0,5049.74,0.1,81.64,-0.03,17.43,35,22.36,0,0,12,0,0,0,0,0,1.38,0,791.27,65.31,0.85,5,0,1.81,0,-1.53,0,0.55,0,0.21,39.77,0,0.32,-1.32,22.36,0,0,0.09,-0.03,0,0,3.61,0.82,2.47,2.18,0,0,450.07,-0.13,0,22.36,0,0,0.01,0,0,0,0,0,0,0,18.98,0,0,1.96,12.11,0,0,0,0.71,4.41,-1.25,166.46,0,0,3.64,1.96,0,0,0,0,0.85,0,4.72,1.88,1.71,50.98,0.29,1,-0.03,0,0,0,0,-0.1,18.38,0.79,0.17,0.27,0,15.58,0,164.55,1,0,0,0,0,0.01,0.09,0,4.04,0.6,0,2.35,0.39,1.96,2.23,0,0,0.18,1.5,0,0,0,0,0,0.11,0,0,0,5,0.72,0,2.64,0.4,173.55,0.88,1.13,17.43,-201.78,0,0.58,0.35,0,2.09,313.67,1.35,12.21,0.41,0.85,1.79,12.06,165.54,0 +UMLKV0084,L,CIS-2-HEXENE,C6H12,Olefin (alkene) with single C=C double bond,hexenes,7688-21-3,19966,CCCC=CC,0.3626,0,0.91,0.37,-2.66,-2.43,0,0.4,0,0,0,0.09,0,0,0,0,-0.2,-0.1,0,0,0,0.06,0,0.34,0.4,0,0,0,0.22,-1.45,0.43,0,0,0,0,2.07,0,0,0,17.39,-7.29,58.25,-0.01,327.61,2,0,0,0,0.56,2.29,121.07,0,0,0,1.81,17.39,0.42,0,0.84,0,40.95,3,0.5,60.47,0,0,3.26,0.27,24.22,0,0.97,0,6.16,0.26,0,1.38,0,0,0,0,1.5,0.05,0.23,0.67,0,0,1.28,0,0,-1.82,0,0,2.6,119.4,0,0,0,5.45,0,0,20.3,0,0,0,0.35,12.8,49.96,0,0.94,214.47,0.91,0,0,0,5.31,0,0,0,10.77,0,3.68,-0.06,6.97,0,0,205.55,0,4.37,6.61,0,0,0,7.1,0,2,0,0,-0.07,-0.01,2.78,0.85,0,-0.88,4.67,0,-1.45,1,0.08,6,0.92,-50.03,0,0,0,0,0,6,0,0.5,0.09,0,161.89,0,2.18,0.25,7.34,0,0,0,38,3.29,7.77,0,0,1.48,0.27,1.65,0.6,0,0.51,0,0,0,0,0,166.48,125.86,0,-0.03,1.5,-0.03,0,0,0,0,-10.01,0,2,25.01,0.08,0,0,0.67,0.55,0,0.57,0,0,0,4.9E-324,-0.07,0,0,16,145.38,0,14.89,21.54,0,3.5,0.4,0,0.74,0,3.4,0.01,0,0,0,19.73,0,0,0,4.07,0,172.2,-0.04,-0.07,0.86,1,0,21.54,0,0,0.27,0,5.97,6.83,0,23.7,2.12,0,0.71,0.27,29.31,0.27,0,6.73,0,2.22,0,0.76,0,15.79,0,3.42,1.79,0,0,-300.17,2,1.43,0,0,187.83,0,0,0,0,4.83,0,1.34,0,102.62,0,3.11,16.56,8.5,0,1.61,1.64,0,0,0,0.63,0,2.53,0,0,0,0,1.27,0,0,3538.99,61.55,412.25,0.84,34.76,0,0,0,0,0,0.55,0,0,5,0.78,20.15,17.7,0,7.07,0,0,0,0.66,0,0,10.79,0,0,17.39,0,0,0,0,2.0E-323,417.69,0.94,0,7.89,0,0.01,5.09,0.09,0,2,0,0,0,2.2,0,3.29,0,21.54,0.5,0,0,0.02,-5.89,0,0,21.27,0,1.89,0,0.95,0,-0.25,1.01,0.44,0,1.21,0,1.95,7.15,0,0.09,1,1.81,0.01,0,0.08,0,10.84,0,0.5,0.5,0,0,0,0.9,3.59,0,0,0,1.36,0,0,0,-26.9,279.75,4.94,0.15,5.47,133.6,0,3.96,0,0,0.68,0.09,-0.22,0.96,3.3,3.31,3.5E-323,-0.12,0,0,12.11,31.08,1.85,4,3.16,0,2582.99,0,0,0.09,0,0,7.1,-75.04,12.98,0,-0.03,0,-0.04,0,0.84,0.1,0,1.28,0.92,2.12,0,0,0,17.39,0,0,0,0,0,0,0,0,412.76,0,0.03,2,0,0.8,84.09,0.72,0,0,0,0,29.45,3.96,0,0,0,0,0,0,0.23,0.4,0,7,264.4,0,0,0,0,630.66,0,2.42,0,0.47,0,3.59,2.89,0,0,0.76,0.81,-0.2,3.05,0.19,0,21,18,1.77,0.37,3.96,1.06,0,0,0.85,0.17,0,0.32,0,6.92,1.83,2.09,1.52,10.77,3,1.38,0,0.45,0,-0.24,0.61,0.1,0,0,0.35,0.89,0,0,0.2,2.25,0.22,-1.34,0,0,6,0.82,0,-0.02,0,0,0.85,0,0,0,1.99,0.01,484.26,10.77,0.09,1.33,3.48,3488.94,0,0.17,-0.18,0,0,2.75,0,0.03,0,0.75,0.75,0,34.49,6.93,0,40.28,0,0,0,0,3.09,0,0,0,0,6,0,0.67,6.93,0,0,0,1.02,2914.11,2.1,0,0,4.29,21.68,-0.01,0,0,3.65,1.1,-1.49,0,0,0,0.94,0,3.5,0.77,0,0.01,0,13.04,0,0,3.59,4.03,0,75.89,2979.78,19.57,0,0,0.29,4.8,2.94,1.24,5.46,0,0,0,53,11.97,1.4,5.01,0,0.17,0,0.01,2.66,6.71,131.33,0.01,0,0.18,0,0,1.28,0,0.02,0.18,-0.06,0,0,0.94,0,0,0.01,0.22,25.94,34.32,6.02,0,3.51,6.32,0.48,404.55,0.88,0,0,0,0,19.73,803.11,0,0,0,6.42,0,0.76,0,0.88,0,3.96,6,2.42,13.45,0,0,1.23,0.86,0,0,0.93,1.57,0,0,0.55,12.11,225.13,0,3.96,0,0,0,2.07,0.17,2.71,0,0.7,0.76,0,7.23,0,7.59,0,-0.03,0,0,0,0,2.75,0,9.25,0,5635.9,0,0,-75.04,0.71,4,0,0,0,0.32,3,0.04,0.55,-0.17,6.88,0,0.23,0,2,0.29,0,0,0,19.73,0,18.72,0.51,1664.26,0,0,0.5,0.58,0,0.33,0,0,0,12.11,3.29,7.66,0,0.57,3,2.23,0,0,0,1.31,0.4,1.21,5.15,0.79,6.96,-2.78,2.18,2,0,0.8,0.05,0.18,0,0,-0.12,3.59,0,19.73,1.28,2.91,2.06,0,0,7.38,0,0,0,16.6,0.69,0,1.77,1.61,0,0,0,0,0,0.34,0,2.49,35.51,0,1.02,0,0,0,2.02,1.79,0,1.39,138.17,-0.24,469.98,0,0.61,0.18,0,0.13,0,0,7.77,6.72,0,9,-2.69,-5,0,-0.07,0,21.54,0,0,1.92,1.56,-0.11,0.94,0,0,0,0,1.87,0,1.91,0,994.64,0,0.5,0,-0.15,0,0.01,18.56,0,0.94,-0.34,0,0,3.59,0.58,0.42,0.18,0.94,2.91,-0.2,0,6,16.35,10.77,10.77,0,0,0,0,0,2.4,3.96,-38.21,21.87,0.7,2.43,0,0.66,4.38,72.05,0.43,0.22,0.4,0.5,0,0,3.12,0,0,1.11,48.77,0,50.03,6.99,0,0.5,9.4,0,0,0,7.15,0,0,-0.12,0,0,-0.1,0,0,0,7,0.27,0,21.54,0,0,1.59,3.29,0,0,-0.07,4,-0.01,-0.02,-0.01,7.68,10.68,0,24.72,454.66,0,0,4008,0.82,17,0.94,0,5.84,4.9E-324,0.15,0.85,0,0.04,0,0,1313.37,0,0,0,1.79,0,0.41,0,0,3.87,0,-0.14,-0.01,-6.39,-0.34,0,0,2.19,0.02,3.29,0,0,0.28,1.36,0.91,0,0.24,11.89,2.05,0.22,1.79,-0.03,0,18.98,0.21,0,0.61,10.42,2.5E-323,0,0.37,0,0,0,0,0,1.41,0,-75.04,0,0,0,0,0,0,1.5,4.87,0,826.36,0,-1.5,0.45,0,5.24,1.76,0,0,0,6.12,-0.44,3.92,38.25,0,17.51,0.42,866.61,0,0,0,1.97,1.5,0,0.24,0.31,0,0.33,0,-0.06,1.86,0,0,0.33,-1.45,7.35,0,4742.72,0.39,0.31,0,0.75,0,0,0,0,0,0,-3.17,-0.2,0,18,0,21.54,0,477.33,0.33,4.04,12.11,19.85,49.71,0,0,0,3.25,0,0,-0.07,-0.01,4.04,0,0.08,0.79,0.09,0.17,0,3.59,4.27,0,0,5.24,5,-0.12,0,3.85,0,0,0.91,0.53,0,0,19.57,0,0.01,0,0,0,0,2,0.91,5,0,-0.2,0,0.67,1.12,1.81,0.85,3.05,3,0,0,0.01,27.31,0.76,2.53,2.9,-1.92,0.24,0,0,1.77,0,0.8,0.94,2,0,103.17,-0.45,0,16,0,0,2.92,604.97,0.06,0,0,-5.38,0.23,0,0,0.05,0.82,0.27,32.5,0,1.21,0.86,0,4.14,-0.2,0,0,-40.36,123.11,4.63,0,0.82,0.11,0,0.94,0.28,0,0.9,0,0,0.49,272.68,0.5,1.09,0,-100.06,0,0,0.94,0,0,7.22,12.8,0,0,1.4,-40.36,0.5,0,0,-0.1,0.09,0.35,900.51,16.18,26.9,0,0,-40.36,236.88,2,0,0.48,0,1.79,184.92,0,0,0,0,3.29,10.77,-0.01,0.6,0,0.92,0,0,0,16.33,0,1.22,17.33,3.52,10.77,2.1,0,0.83,0,0,0,1.36,0,0,24.51,0,42,-1.82,0,0,0,0.89,0.91,0,0,64.54,0,0,0,10.77,3.34,5.33,304.67,416.37,5.83,0.01,0,212.03,1.29,0,13.12,1.24,0.04,0,0,0,10.77,12.11,-53.81,2,0.09,0,0.57,0,3.58,0,59.55,0,0,0,26.77,0.82,0,158.09,-0.03,1.28,0,0.65,64.79,0.94,0,7.55,0,-0.06,0.94,0.05,-0.79,0,19.73,0,-15.91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+UMLKV0085,L,TRANS-2-HEXENE,C6H12,Olefin (alkene) with single C=C double bond,hexenes,7688-21-3,19966,CCCC=CC,0.3673,0,0.91,0.37,-2.66,-2.43,0,0.4,0,0,0,0.09,0,0,0,0,-0.2,-0.1,0,0,0,0.06,0,0.34,0.4,0,0,0,0.22,-1.45,0.43,0,0,0,0,2.07,0,0,0,17.39,-7.29,58.25,-0.01,327.61,2,0,0,0,0.56,2.29,121.07,0,0,0,1.81,17.39,0.42,0,0.84,0,40.95,3,0.5,60.47,0,0,3.26,0.27,24.22,0,0.97,0,6.16,0.26,0,1.38,0,0,0,0,1.5,0.05,0.23,0.67,0,0,1.28,0,0,-1.82,0,0,2.6,119.4,0,0,0,5.45,0,0,20.3,0,0,0,0.35,12.8,49.96,0,0.94,214.47,0.91,0,0,0,5.31,0,0,0,10.77,0,3.68,-0.06,6.97,0,0,205.55,0,4.37,6.61,0,0,0,7.1,0,2,0,0,-0.07,-0.01,2.78,0.85,0,-0.88,4.67,0,-1.45,1,0.08,6,0.92,-50.03,0,0,0,0,0,6,0,0.5,0.09,0,161.89,0,2.18,0.25,7.34,0,0,0,38,3.29,7.77,0,0,1.48,0.27,1.65,0.6,0,0.51,0,0,0,0,0,166.48,125.86,0,-0.03,1.5,-0.03,0,0,0,0,-10.01,0,2,25.01,0.08,0,0,0.67,0.55,0,0.57,0,0,0,4.9E-324,-0.07,0,0,16,145.38,0,14.89,21.54,0,3.5,0.4,0,0.74,0,3.4,0.01,0,0,0,19.73,0,0,0,4.07,0,172.2,-0.04,-0.07,0.86,1,0,21.54,0,0,0.27,0,5.97,6.83,0,23.7,2.12,0,0.71,0.27,29.31,0.27,0,6.73,0,2.22,0,0.76,0,15.79,0,3.42,1.79,0,0,-300.17,2,1.43,0,0,187.83,0,0,0,0,4.83,0,1.34,0,102.62,0,3.11,16.56,8.5,0,1.61,1.64,0,0,0,0.63,0,2.53,0,0,0,0,1.27,0,0,3538.99,61.55,412.25,0.84,34.76,0,0,0,0,0,0.55,0,0,5,0.78,20.15,17.7,0,7.07,0,0,0,0.66,0,0,10.79,0,0,17.39,0,0,0,0,2.0E-323,417.69,0.94,0,7.89,0,0.01,5.09,0.09,0,2,0,0,0,2.2,0,3.29,0,21.54,0.5,0,0,0.02,-5.89,0,0,21.27,0,1.89,0,0.95,0,-0.25,1.01,0.44,0,1.21,0,1.95,7.15,0,0.09,1,1.81,0.01,0,0.08,0,10.84,0,0.5,0.5,0,0,0,0.9,3.59,0,0,0,1.36,0,0,0,-26.9,279.75,4.94,0.15,5.47,133.6,0,3.96,0,0,0.68,0.09,-0.22,0.96,3.3,3.31,3.5E-323,-0.12,0,0,12.11,31.08,1.85,4,3.16,0,2582.99,0,0,0.09,0,0,7.1,-75.04,12.98,0,-0.03,0,-0.04,0,0.84,0.1,0,1.28,0.92,2.12,0,0,0,17.39,0,0,0,0,0,0,0,0,412.76,0,0.03,2,0,0.8,84.09,0.72,0,0,0,0,29.45,3.96,0,0,0,0,0,0,0.23,0.4,0,7,264.4,0,0,0,0,630.66,0,2.42,0,0.47,0,3.59,2.89,0,0,0.76,0.81,-0.2,3.05,0.19,0,21,18,1.77,0.37,3.96,1.06,0,0,0.85,0.17,0,0.32,0,6.92,1.83,2.09,1.52,10.77,3,1.38,0,0.45,0,-0.24,0.61,0.1,0,0,0.35,0.89,0,0,0.2,2.25,0.22,-1.34,0,0,6,0.82,0,-0.02,0,0,0.85,0,0,0,1.99,0.01,484.26,10.77,0.09,1.33,3.48,3488.94,0,0.17,-0.18,0,0,2.75,0,0.03,0,0.75,0.75,0,34.49,6.93,0,40.28,0,0,0,0,3.09,0,0,0,0,6,0,0.67,6.93,0,0,0,1.02,2914.11,2.1,0,0,4.29,21.68,-0.01,0,0,3.65,1.1,-1.49,0,0,0,0.94,0,3.5,0.77,0,0.01,0,13.04,0,0,3.59,4.03,0,75.89,2979.78,19.57,0,0,0.29,4.8,2.94,1.24,5.46,0,0,0,53,11.97,1.4,5.01,0,0.17,0,0.01,2.66,6.71,131.33,0.01,0,0.18,0,0,1.28,0,0.02,0.18,-0.06,0,0,0.94,0,0,0.01,0.22,25.94,34.32,6.02,0,3.51,6.32,0.48,404.55,0.88,0,0,0,0,19.73,803.11,0,0,0,6.42,0,0.76,0,0.88,0,3.96,6,2.42,13.45,0,0,1.23,0.86,0,0,0.93,1.57,0,0,0.55,12.11,225.13,0,3.96,0,0,0,2.07,0.17,2.71,0,0.7,0.76,0,7.23,0,7.59,0,-0.03,0,0,0,0,2.75,0,9.25,0,5635.9,0,0,-75.04,0.71,4,0,0,0,0.32,3,0.04,0.55,-0.17,6.88,0,0.23,0,2,0.29,0,0,0,19.73,0,18.72,0.51,1664.26,0,0,0.5,0.58,0,0.33,0,0,0,12.11,3.29,7.66,0,0.57,3,2.23,0,0,0,1.31,0.4,1.21,5.15,0.79,6.96,-2.78,2.18,2,0,0.8,0.05,0.18,0,0,-0.12,3.59,0,19.73,1.28,2.91,2.06,0,0,7.38,0,0,0,16.6,0.69,0,1.77,1.61,0,0,0,0,0,0.34,0,2.49,35.51,0,1.02,0,0,0,2.02,1.79,0,1.39,138.17,-0.24,469.98,0,0.61,0.18,0,0.13,0,0,7.77,6.72,0,9,-2.69,-5,0,-0.07,0,21.54,0,0,1.92,1.56,-0.11,0.94,0,0,0,0,1.87,0,1.91,0,994.64,0,0.5,0,-0.15,0,0.01,18.56,0,0.94,-0.34,0,0,3.59,0.58,0.42,0.18,0.94,2.91,-0.2,0,6,16.35,10.77,10.77,0,0,0,0,0,2.4,3.96,-38.21,21.87,0.7,2.43,0,0.66,4.38,72.05,0.43,0.22,0.4,0.5,0,0,3.12,0,0,1.11,48.77,0,50.03,6.99,0,0.5,9.4,0,0,0,7.15,0,0,-0.12,0,0,-0.1,0,0,0,7,0.27,0,21.54,0,0,1.59,3.29,0,0,-0.07,4,-0.01,-0.02,-0.01,7.68,10.68,0,24.72,454.66,0,0,4008,0.82,17,0.94,0,5.84,4.9E-324,0.15,0.85,0,0.04,0,0,1313.37,0,0,0,1.79,0,0.41,0,0,3.87,0,-0.14,-0.01,-6.39,-0.34,0,0,2.19,0.02,3.29,0,0,0.28,1.36,0.91,0,0.24,11.89,2.05,0.22,1.79,-0.03,0,18.98,0.21,0,0.61,10.42,2.5E-323,0,0.37,0,0,0,0,0,1.41,0,-75.04,0,0,0,0,0,0,1.5,4.87,0,826.36,0,-1.5,0.45,0,5.24,1.76,0,0,0,6.12,-0.44,3.92,38.25,0,17.51,0.42,866.61,0,0,0,1.97,1.5,0,0.24,0.31,0,0.33,0,-0.06,1.86,0,0,0.33,-1.45,7.35,0,4742.72,0.39,0.31,0,0.75,0,0,0,0,0,0,-3.17,-0.2,0,18,0,21.54,0,477.33,0.33,4.04,12.11,19.85,49.71,0,0,0,3.25,0,0,-0.07,-0.01,4.04,0,0.08,0.79,0.09,0.17,0,3.59,4.27,0,0,5.24,5,-0.12,0,3.85,0,0,0.91,0.53,0,0,19.57,0,0.01,0,0,0,0,2,0.91,5,0,-0.2,0,0.67,1.12,1.81,0.85,3.05,3,0,0,0.01,27.31,0.76,2.53,2.9,-1.92,0.24,0,0,1.77,0,0.8,0.94,2,0,103.17,-0.45,0,16,0,0,2.92,604.97,0.06,0,0,-5.38,0.23,0,0,0.05,0.82,0.27,32.5,0,1.21,0.86,0,4.14,-0.2,0,0,-40.36,123.11,4.63,0,0.82,0.11,0,0.94,0.28,0,0.9,0,0,0.49,272.68,0.5,1.09,0,-100.06,0,0,0.94,0,0,7.22,12.8,0,0,1.4,-40.36,0.5,0,0,-0.1,0.09,0.35,900.51,16.18,26.9,0,0,-40.36,236.88,2,0,0.48,0,1.79,184.92,0,0,0,0,3.29,10.77,-0.01,0.6,0,0.92,0,0,0,16.33,0,1.22,17.33,3.52,10.77,2.1,0,0.83,0,0,0,1.36,0,0,24.51,0,42,-1.82,0,0,0,0.89,0.91,0,0,64.54,0,0,0,10.77,3.34,5.33,304.67,416.37,5.83,0.01,0,212.03,1.29,0,13.12,1.24,0.04,0,0,0,10.77,12.11,-53.81,2,0.09,0,0.57,0,3.58,0,59.55,0,0,0,26.77,0.82,0,158.09,-0.03,1.28,0,0.65,64.79,0.94,0,7.55,0,-0.06,0.94,0.05,-0.79,0,19.73,0,-15.91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+UMLKV0086,L,2-METHYL-1-PENTENE,C6H12,Olefin (alkene) with single C=C double bond,hexenes,763-29-1,12986,CCCC(=C)C,0.3639,0,1.11,0.37,-1.35,-2.43,0,0.4,0,0,0,0.16,0,0,0,0,-0.05,0.5,0,0,0,0.09,0,0.34,0.45,0,0,0.41,0.29,-1.19,0.44,0,0,0,0,1.96,0,0,0,16.26,-1.82,60.96,0.02,337.93,1,0,0,0,0.68,2.29,0,0,0,0,1.82,16.26,0.42,0,0.76,0,93.97,3,0,0,0,0,3.22,0.27,22.12,0,2.63,0,6.08,0.08,0,1.24,0,0,0,0,1.5,0.01,0.54,1.02,0,3.74,1.13,0,0,3.64,0,0,2.53,111.46,0,0,0,1.02,0,0,20.8,0,0,0,0.29,11.65,40.7,0,0.94,242.94,1.11,0,0,0,5.7,0,1.29,0,10.21,0,3.81,0.08,7.04,0,0,205.55,0,4.1,7.13,0,0,0,0,0,0,0,0,-0.29,-0.05,2.26,0,0,1.06,4.67,0,-1.19,1,0,6,0.92,-500.28,0,0,0,0,0,6,0,0.53,0.16,0,161.89,0,2.16,0,7.81,0,0,0,31,4.23,7.81,0,0,1.45,0.27,1.21,0.64,0,0.51,0,0,0,0,0,171.09,125.86,0,-0.29,1.67,-0.03,0,0,0,0,-2.5,0,2,0,0.08,0,0,0.54,0.51,0,0.59,0,0,0,0,0.1,0,0,16,145.38,0,13.8,20.42,0,3.5,0.5,0,0.93,0,3.3,0.02,0,0,0,25.37,0,0,0,4.72,0,184.92,0.16,-0.29,0.96,1.93,0,20.42,0.37,0,0.38,0,5.99,15.66,0,23.7,2.12,1,0.75,0.27,28.1,0.07,0,6.73,0,1.76,0,0.84,0,12.89,0,3.08,1.94,0,0,-75.04,0,0.96,0,0,248.3,0,0,0.17,0,4.99,0,1.34,0,117.38,0,5.16,12.67,5.75,0,1.58,1.66,0,0.01,0,0.71,0,2.41,0,0,0,0,1.23,0,0,3533.52,59.55,345.69,0.8,35.76,0,0,0,0,0,0.02,0,0,3.2,0.73,23.25,16.7,0,7.07,0,0,0,0.85,0,0,10.79,0,0,16.26,1.41,0,0,0,0,366.17,0.71,0.08,8.33,0,0.03,5.17,0.14,0,2,0,0,0,6.45,0,4.23,0,20.42,0,0,0,0,-5.89,0,0,20.06,0,2.14,0,1.06,0,-0.25,0,0.46,0,1.21,0,1.95,8.5,0,0.14,0,1.78,0.02,0,0.08,0,10.68,0,0,0,0,0,0,0.54,3.4,0,0,0,1.71,0,0,0.37,-269.04,0,4.93,0.14,0,141.1,0,3.96,0,0,0.55,0.14,-2.24,0.59,3.43,3.31,0,-0.12,0,0,11.06,0,2.35,4,3.56,0,2773.76,0,0,0.14,0,0,0,375.21,9.92,0,-0.29,0,-0.01,0,0.76,0.09,0,1.13,0.84,2.71,0,0,0,16.26,0,0,0,0,0,0,0,0,337.57,0,0,2,0,0.68,84.09,0.86,0,0,0,0,29.45,3.95,0,0,0,0,0,0,0.19,0.4,0,7.47,143.34,0,0,0,0,697.2,0,3.16,0,0.49,0,3.4,3.07,0,0,0.64,0.78,0.35,3.01,0.18,0,15,20,1.78,0.36,3.96,0.98,0,0,0,0.2,0,0.37,0,3.56,1.94,2.31,1.56,10.21,2,1.15,0,0.49,0.25,-2.96,0.78,0.3,0,0,0.39,0.05,0,0,0.94,2.36,0.22,-0.34,0,0,5,0.74,0,-0.01,0,0,0,0,0,0,2.87,0,484.26,10.21,0.14,1.38,3.51,3990.86,0,0.23,-0.17,0,0,2.63,0,0.19,0,0.63,0.86,0,59.36,6.93,0,38.63,0,0,0,0,3.05,0,0,0,0,6,0.14,1,6.62,0,0,0,0,2914.11,2.21,0,0,4.5,21.81,-0.39,0,0,3.66,0,2.24,0,0,0,0.94,0,3.61,0.42,0,0.02,0,13.04,0,0,3.4,0.46,0,60.07,2979.78,17.23,0,0,0.29,4.18,3.04,4.3,5.86,0,0,0,54.17,5.69,1,6.16,0,0.21,0,0.14,3.43,6,105.85,0.02,0,0.16,0,0,1.13,0,0.03,0.74,0.08,0,0,0.71,0,0,0.01,0.44,26.05,34.28,4.82,0,3.53,5.59,0.94,178.74,0.8,0,0,0,0,25.37,924.18,0,0,0,6.85,0,0.77,0,1.57,0,3.96,4.81,1.99,0,0,0,1.18,1.06,0,0,0.98,1.86,0,0,0.51,11.06,0,0,3.95,0,0,0,2.31,0.29,2.64,0,0.7,0.64,0,7.73,0,8.13,0,-0.09,-0.11,0,0,0,2.15,0.01,9.25,0,5445.13,0,0,150.08,0.44,4,0,0,0,0,3,0.08,0.51,0.12,6.72,0,0.23,0,2,0.29,0,0,0,25.37,0,15.83,0.48,0,0,0,0.58,0.71,0,0.37,0,0,0,11.06,4.23,8.55,0,0.59,3,2.73,1,0,0,2.42,0.4,1.21,4.57,0.79,6.9,4.17,3.74,2,0,0.8,0.07,0.74,0,0,-0.12,3.4,0,25.37,1.13,2.77,2.62,0,0,7.87,0,0,0,16.69,0.68,0,1.84,1.39,0,0,0,0,0,0.34,0,2.33,5.84,0,2.95,0,0,0,2.26,1.94,0,1.91,138.17,-0.06,475.8,0,0.47,0.22,0,0.25,0,0,7.11,0,0,0,13.45,25.01,0,-0.29,0,20.42,0,0,1.5,1.51,-0.35,0.94,0,0,0,0,1.92,0,5.1,0,1063.35,0,0.5,0,-0.31,2.08,0,18.56,0,0.71,1.68,0,0,3.4,0.55,0.42,0.18,1.31,2.77,-0.05,0.37,6,16.35,10.21,10.21,0,0,0,0,0,2.4,3.95,-20.8,21.87,0.7,2.63,0,1.01,2.56,81.74,0.48,0.22,0.4,0.49,0,0,3.08,0,0,0.92,48.77,0,50.03,6.99,0,0.5,9.09,0,0.18,0,5.68,0,0,-0.12,0,0,0.5,0,0,0,7.44,0.38,0,20.42,0,0,1.61,4.23,0,0.02,-0.29,0,-0.07,-0.06,0.02,7.68,6.67,0,28.72,392,0,0,4233.12,0.79,17,0.94,0,5.75,0,0.51,0,0,0,0,0,0,0,0,0,1.61,0,0.42,0,0,4.63,0,-0.14,0.4,-3.8,-1.34,0,0,2.79,0,4.23,0,0,0.22,1.66,1.11,0,0.27,11.89,2.06,0.22,1.94,-0.29,0,21.34,0.43,0,0,8.16,0,0,0.37,0,0,0,0,0,0.08,0,-300.17,0,0,0,0,0,0,1.5,2.68,0,821.51,0,-1.5,0,0,5.56,1.82,0,0,0,4.9,-1.53,3.22,40.08,0,17.56,0.42,866.61,0,0,0,1.98,1.5,0,0.47,0.31,0,0.32,0,0.08,1.87,0,0,0.5,-1.19,6.49,0.08,4748.19,0.44,1.87,0,0.82,0,0,0,0,0,0,-3.17,-0.05,0,18,0,20.42,0,467.64,0,3.69,6.17,18.56,39.5,0,0,0,3.25,0,0,-0.12,-0.09,3.49,0,0.08,0.79,0.02,0,0,3.4,5.03,0,0,2.55,4,-0.12,0,3.98,-0.01,0,0.91,0.53,0,0,17.23,0,0.01,0.02,0,0,3.74,2,1.11,5,0,-0.05,0,0.67,0.64,2.02,0,0.31,3,0,0,0.02,27.31,0.76,2.38,2.95,-7.69,0.16,0,0,1.81,0,0.71,1.31,0,0,100.78,-0.45,0,16,0,0,3.32,634.14,0.38,0,0,-1.35,0.14,0,0,0.12,0.74,0.35,36.28,0,1.21,0.86,0,3.71,-0.05,0,0,201.78,123.11,4.15,0,0.79,0.6,0,0.71,0,0,1.19,0,0.29,0.55,305.74,0,0,0,-100.06,0,0,1.31,0,0,0,13.04,0,0,1.46,-161.42,0.53,0,3.74,0.5,0.09,2.09,900.51,17.51,26.9,0,0,80.71,239.28,2,0,0.82,0,1.94,0,0,0,0,0,4.23,10.21,0.04,0.54,0,0.8,0,0,0,16.44,0,1.18,17.33,3.55,10.21,2.16,0,0.76,0,0,0,1.41,0,0,28.54,0,54.5,9.11,0,0,0,0.96,1.11,0,0,31.08,0,0,0,10.21,3.31,5.33,328.44,354.4,6.15,0.4,0,212.05,1.26,0,13.12,1.16,0.05,0,0,0,10.21,12.42,-53.81,2,0.16,0,0.59,0,3.58,0,59.55,0,0,0,30.81,0.7,0,158.27,0.04,1.35,0,0,72.28,1.53,0,3.96,0,0.08,0.62,0.05,-7.91,0,25.37,0,-7.37,0,0,0,0,1,0.27,0,0,0,28.31,0,3.59,0,22.07,6.63,0,0,0,5.51,2.5,55.38,0,0,1.5,16.26,1.37,16.53,0.76,0,3.56,0,0,10.87,1.34,0,0,5.27,3.81,2.49,4.03,0,0,0,0,0,0,10.21,0.73,1.5,0.61,1.53,32,0,16.56,3.85,0,0,0.84,5.08,0,0,0.92,0,1.94,1,0,-0.03,0,0,-0.29,0,12.67,0,20.42,0,0,877.78,0,0.58,402.53,0,0,0,0,2.94,0,1,0,0.08,0,0,0,36.2,145.48,0,0,0,-2.33,0,0,0.47,0,0,0,0.51,0,0,0,0.08,0.01,1.09,21,0,0.14,0,63.17,0,0,0,0.08,0,10.21,0.14,0,0.02,0,0,-14.71,0,4.41,0,0.38,36.65,168.26,0,0,0,1.21,7.72,0,2.88,1.5,3.69,0,0,0,-1.55,0,4.23,0.33,0,5,0,0,0,0,0,0,0,0.9,0,-0.13,0,1.33,1.2,0,-1.19,0,22.12,109.7,3.1,2.82,0,1.06,0,0,0,0,1572.94,0,0,0,25.37,10.21,1.29,0,1,1.08,1.81,3494.42,0,0.04,0,0,0.83,0,1.29,0.68,-0.25,0,0,0,0.55,6.3,0,0.29,0,0.5,18.61,1.69,1,1.84,-0.12,0,1.35,0,55.73,0,5.57,1.66,1.57,17.02,1,0,0,0.43,0,0.23,0.17,0,0.05,0,1.23,0.03,0,0.28,2.1,2.86,0,-12.15,3.31,0.1,80.77,0,1.22,0,-0.01,0.37,0.01,0,0,1.94,2,0,1.31,0,19.75,14.09,0,0,289.55,7.24,0,0,0,0,1.19,0,-1.55,7.38,0,0,0.61,0,1.05,1.93,298.67,14.09,0,0.29,6.35,16.42,0,4.62,0,0.87,2471.44,0,2907.72,0,0,0,7.38,0,15.35,-0.27,0,20.42,0.91,0.37,0.1,0.06,0,0,3.28,0.76,0,3.74,0,0,0.44,0.58,0,0,1.01,0,0.92,1.73,20.42,0,0,0,2.99,0,4.29,1.61,4.8,-0.01,6.31,0,1.21,0,2.41,0,0,3.99,0,0,1.18,1.31,0.44,-1.19,11.67,0,0,0,0,0,0,0,0,-0.01,0,1.4,0,0,0,0,0.58,0.08,1,0,0.48,0.31,15.24,0.54,9.66,-0.35,0,0,0,0.18,0,2.76,0.61,0,0,0.18,0,0,-0.3,0,0,0.14,0,1.21,0,4.88,0,0,0,0,0,0,0.67,0,0.96,0,0.56,3.31,0,6159.25,0.09,74.9,-0.29,18.61,35,20.42,0,-7.29,12,0,0,0,0,0,1.49,0,466.26,74.12,0.79,4.96,0,1.14,0,-1.19,0,0.49,0,0,39.84,-0.02,0.29,1.49,20.42,0,0,0.15,-0.36,0,0,3.64,0.74,2.26,4.22,0,0,456.17,0.5,0,20.42,0,0,0,0,0,0,0,0,0,0,21.34,0,0,0,11.06,0,0,0,0.71,4.62,-1.03,160.15,-14.29,0,3.76,0,0,0,0,0,1.04,0,4.68,2.21,2.18,50.98,0.29,1,0.11,0,0,0,0,-0.06,16.26,1.22,0,0.27,0,13.76,-0.29,132.25,0,0,0,0,0,0.01,0.13,0,3.69,0.6,0,2.23,0.37,1.29,2.5,0,0,0.13,1.5,0,0,0,0,0.18,0.16,0,0,0,5,0.64,0,2.73,0.4,190.18,0.58,0.62,20.51,-40.36,0,1.13,0.43,0,4.76,377.37,1.13,12.11,0.34,0.71,2.08,6.83,165.54,0 +UMLKV0087,L,4-METHYL-1-PENTENE,C6H12,Olefin (alkene) with single C=C double bond,hexenes,691-37-2,12724,CC(C)CC=C,0.3585,0,1.18,0.41,-2.32,-2.43,0,0.4,0,0,0,0.22,0,0,0,0,-0.1,0.5,0,0,0,0.09,0,0.37,0.4,0,0,0.41,0.28,-2.45,0.44,0,0,0,0,1.96,0,0,0,15.93,-3.64,60.96,0.03,328.24,2,0,0,0,0.72,2.14,0,0,0,0,1.83,15.93,0.42,0,0.65,0,14.46,3,0,0,0,0,3.22,0.27,22.12,0,0.11,0,5.76,0.33,0,1.24,0,0,0,0,1.5,0.25,0.69,1.18,0,3.6,1.2,0,0,7.29,0,0,2.51,115.85,0,0,0,1.02,0,0,20.73,0,0,0,0.26,13.44,34.7,0,0.94,211.85,1.18,0,0,0,5.7,0,0,0,10.12,0,3.65,0.15,7.02,0,0,205.55,0,3.77,7.13,0,0,0,0,0,1,0,0,-0.33,-0.05,1.93,0,0,-0.16,4.67,0,-2.45,1,0,6,0.92,-500.28,0,0,0,0,0,6,0,0.53,0.22,0,161.89,0,2.18,0,6.84,0,0,0,31,2.93,7.9,0,0,1.42,0.27,1.73,0.42,0,0.51,0,0,0,0,0,172.97,125.86,0,-0.27,1.89,-0.03,0,0,0,0,-5,0,2,0,0.08,0,0,0.46,0.51,0,0.47,0,0,0,0,0.19,0,0,16,145.38,0,14.93,20.25,0,3.5,0.5,0,0.89,0,3.3,0,0,0,0,17.58,0,0,0,5.03,0,184.92,0.23,-0.33,1.8,1.93,0,20.25,0.39,0,0.55,0,6.05,2.41,0,23.7,2.12,1,0.75,0.27,29.28,0.18,0,6.73,0,1.64,0,0.78,0,15.68,0,2.74,1.72,0,0,-150.08,1,1.51,0,0,268.06,0,0,0.17,0,4.99,0,1.36,0,112.64,0,5.47,11.49,5.09,0,1.55,1.66,0,0.01,0,0.68,0,2.38,0,0,0,0,1.14,0,0,3010.57,53.55,291.09,0.82,36.43,0,0,0,0,0,0,0,0,3.2,1.57,24.24,14.69,0,7.08,0,0,0,0.81,0,0,10.79,0,0,15.93,1.41,0,0,0,0,296.05,0.6,0.08,7.46,0,0.02,5.12,0.02,0,1,0,0,0,3.98,0,2.93,0,20.25,0,0,0,0,-5.89,0,0,21.16,0,2.1,0,1.03,0,-0.25,0,0.38,0,1.21,0,1.95,12.21,0,0.02,0,1.78,0,0,0.08,0,10.68,0,0,0,0,0,0,1,3.37,0,0,0,1.92,0,0,0.39,-269.04,0,4.56,0.14,0,143.89,0,3.75,0,0,0.63,0.02,-2.24,0.52,3.43,2.97,0,-0.12,0,0.78,11.06,0,3.64,4,3.56,0,2219.01,0,0,0.02,0,0,0,300.17,8.36,0,-0.27,0,-0.02,0,0.66,0.09,0,1.2,0.76,6.32,0,0,0,15.93,0,0,0,0,0,0,0,0,254.68,0,0,2,0,0.54,84.09,0.9,0,0,0,0,29.38,3.74,0,0,0,0,0,0,0.44,0.4,0,7.47,129.2,0,0,0,0,711.34,0,4.32,0,0.4,0,3.37,3.32,0,0,0.49,1.01,0.35,3.03,0.19,0,12,20,1.79,1.08,3.75,1.06,0,0,0,0.2,0,0.33,0,5.5,1.97,2.26,1.3,10.12,2,1.1,0,0.27,0.41,-1.77,0.03,0.3,0,0,0.16,0,0,0,0.94,2.39,0.22,-0.67,0,0,5,0.66,0,-0.01,0,0,0,0,0,0,2.69,0,484.26,10.12,0.02,1.11,3.49,4167.76,0,0.23,-0.31,0,0,2.7,0,0.11,0,0.47,1.19,0,74.88,6.94,0,34.23,0,0,0,0,3.06,0,0,0,0,6,0.14,1,6.89,0,0,0,0,2914.11,2.21,0,0,4.49,22.2,-0.6,0,0,2.57,0,4.14,0,0,0,0.94,0,3.61,0.87,0,0,0,14.83,0,0,3.37,0,0,47.61,2979.78,17.23,0,0,0.29,5.39,3.04,0.18,5.86,0,0,0,53.83,3.4,1,9.13,0,0.17,0,0.07,2.66,8.26,110.46,0,0,0.12,0,0,1.2,0,0.03,0.6,0.15,0,0,0.6,0,0,0.01,0.44,24.67,31.67,3.45,0,3.52,4.63,0.39,158.36,0.71,0,0,0,0,17.58,935.27,0,0,0,6.85,0,0.76,0,2.42,0,3.75,3.47,2.22,0,0,0,1.14,0.83,0,0,1.34,1.77,0,0,0.51,11.06,0,0,3.74,0,0,0,2.08,0.3,2.43,0,0.7,0.48,0,6.97,0,8.13,0,-0.09,-0.18,0,0,0,2.35,0.01,9.25,0,5968.09,0,0,300.17,0.44,4,0,0,0,0.33,4,0.08,0.51,-0.02,6.72,0.78,0.23,0,2,0.29,0,0,0,17.58,0,14.28,0.48,0,0,0,0.58,0.56,0,0.39,0,0,0,11.06,2.93,8.71,0,0.46,3,1.6,0,0,0,1.73,0.4,1.21,3.75,0.71,6.87,7.7,3.6,2,0,0.8,0.66,0.6,0,0,-0.12,3.37,0,17.58,1.2,2.77,2.04,0,0,7.06,0,0,0,14.96,0.64,0,1.84,1.61,0,0,0,0,0,0.38,-0.01,2.41,5.18,0,0.12,0,0,0,2.22,1.72,0,2.24,138.17,-0.12,493.01,0,0.42,0.17,0,0.25,0,0,6.65,0,0,0,13.45,25.01,0,-0.33,0,20.25,0,0,1.61,1.53,-0.41,0.94,0,0,0,0,1.66,0,3.17,0,942.1,0,0.5,0,-0.28,2.08,0,18.56,0,0.6,1.34,0,0,3.37,0.55,0.42,0.2,1.26,2.77,-0.1,0.39,6,16.35,10.12,10.12,1,0,0,0,0,2.4,3.74,-32.33,21.87,0.7,2.59,0,1.17,2.27,72.53,0.43,0.22,0.4,0.63,0,0,3.09,0,0,0.97,48.77,0,50.03,6.99,0,0.64,9.49,0,0.17,0,6.85,0,0,-0.12,0,0,0.5,0,0,0,7.44,0.55,0,20.25,0,0.78,1.6,2.93,0,0.02,-0.33,0,-0.06,-0.07,0.03,7.68,5.34,0,29.39,360.15,0,0,4316.78,0.71,17,0.94,0,5.09,0,0.03,0,0,0,0,0,0,0,0,0,1.61,0,0.42,0,0,4.25,1,-0.14,0.5,-6.18,-1.34,0,0,2.17,0,2.93,0,0,0.01,2.52,1.18,0,0.26,11.79,2.18,0.22,1.72,-0.27,0,21.34,0.39,0,0,9.95,0,0,0.45,0,0,0,0,0,0,0,-300.17,0,0,0,0,0,0,1.5,3.88,0,760,0,-1.5,0,0,5.56,1.86,0,0,0,3.5,-1.47,3.57,40.67,0,15.75,0.42,866.61,0,0,0,2,1.5,0,0.47,0.38,0,0.36,0,0.15,1.88,0,0,0.5,-2.45,5.4,0.08,4716.4,0.39,1.01,0,0.74,0,0,0,0,0,0,-3.17,-0.1,0,18,0,20.25,0,471.58,0.33,3.69,3.95,19.63,43.55,0,0,0,3.25,0,0,-0.21,-0.05,4.68,0,0.08,0.71,0,0,0,3.37,5.55,0,0,3.64,4,-0.12,0,3.97,-0.02,0,0.91,0.68,0,0,17.23,0,0.01,0.02,0,0,3.6,2,1.18,5,0,-0.1,0,0.67,1.15,2.06,0,0,3,0,0,0,27.31,0.98,2.46,2.94,-8.97,0.22,0,0,1.79,0,0.62,1.26,1,0,80.62,-0.45,0,16,0,0,3.16,613.38,0.21,0,0,-2.69,0.13,0,0,0.18,0.66,0.11,37.03,0,1.21,1.19,0,5.38,-0.1,0,0,161.42,123.11,5.94,0,0.71,0.33,0,0.6,0,0,1.66,0,0.29,0.5,274.05,0,0,0,-100.06,0,0,1.26,0,0,0,14.83,0,0,1.32,-161.42,0.53,0,3.6,0.5,0.09,1.13,900.51,16.28,26.9,0,0,161.42,259.83,1,0,0.98,0,1.72,0,0,0,0,0,2.93,10.12,0.03,0.56,0,0.75,0,0,0,14.78,0,1.18,17.33,3.54,10.12,2.12,0,0.65,0,0,0,1.49,0,0,30.47,0,59.67,7.29,0,0,0,0.86,1.18,0,0,31.08,0,0,0,10.12,3.29,5.33,333.14,375.89,6.15,0.06,0,212.45,1.25,0,13.12,1.25,0.11,0,0,0,10.12,11.06,-53.81,2,0.22,0,0.47,0,3.58,0,53.55,0,0,0,31.18,0.56,0,157.21,-0.01,1.21,0,0.33,63.48,1,0,5.28,0,0.15,0.57,0.04,-7.27,0,17.58,0,-12.15,0,0,0,0,1,0.17,0,0,0,30.2,0,3.55,0,22.07,9.76,0,0,0,5.02,2.5,49.38,0,0,1.47,15.93,1.24,16.53,0.66,0,3.56,0,0,9.64,1.44,0,0,4.36,3.5,2.66,4.03,0,0,0,0,0,0,10.12,0.89,1.5,0.61,1.1,32,0,16.56,2.86,0,0,1.37,6.28,0,0,0.99,0,1.72,1,0,-0.03,0,0,-0.27,0,13.81,0,20.25,0,1.95,877.78,0,0.58,447.95,0,0,0,0,2.94,0,0,0,0.23,0,0,0,38.2,124.92,0,0,0,-3.29,0,0,0.02,0,0,0,0.51,0,0,0,0.08,0.01,1.43,21,0,0.02,0,65.33,0,0,0,0.15,0,10.12,0.2,0,0,0,0,-13.52,0,3.2,0,0.33,33.59,167.25,0,0,0,1.39,6.94,0,3.33,1.5,3.69,0,0,0,-1.55,0,3.09,0.36,0,5,0,0,0,0,0,0,0,0.83,0,-0.19,0,1.21,1.2,0,-2.45,0,22.12,109.7,3.19,3.97,0,1.22,0,0,0,0,1396.04,0,0,0,17.58,10.12,0,0,1,1.16,1.19,3494.42,0,0.04,0,0,0.83,0,0,0.76,-0.05,0,0,0,0.52,5.24,0,0.29,0,0.5,17.06,2.69,1,1.84,-0.12,0,1.22,0,82.02,0,5.35,1.62,1.35,18.1,1,0,0,0.43,0,0.21,0.17,0,0.07,0,1.23,0.01,0,0,1.86,4.2,0,-12.15,2.97,0.13,74.8,0,0.93,0,-0.02,0.72,0.01,0,0,1.72,1,0,1.26,0,30.83,15.03,0,0,327.54,7.24,0,0,0,0,1.21,0,-1.55,7.41,0,0,1.11,0,1.13,1.93,293.87,15.03,0,0.29,5.28,14.72,0,4.62,0,0.87,2471.44,0,2917.31,0,0,0,7.65,0,15.06,-0.37,0,20.25,0.91,0.37,0.11,0.01,0,0,2.85,0.64,0,3.6,0,0,0.38,0.58,0,0,1.17,0,0.92,1.64,20.25,0,0,0,1.61,0,4.29,1.61,3.44,-0.02,5.26,0,1.21,0,1.14,0,0,4.46,0,0,0.78,1.26,0.39,-2.45,11.83,0,0,0,0,0,0,0,0,-0.01,0,1.31,0,0,0,0,0.29,0.17,1,0,0.43,0.31,12.19,0.46,8.8,-0.4,0,0,0,0.15,0,2.84,0.48,0,0,0.07,0,0,-0.16,0,0,0.14,0,1.21,0,4.88,0,0,0,0,0,0,1.34,0,0.96,0,0.47,2.96,0,6745.8,0.12,77.56,-0.27,17.06,34,20.25,0,-7.29,12,0,0,0,0,0,1.22,0,373,75.96,0.69,5.01,0,2.05,0,-2.45,0,0.63,0,0,39.77,0,0.29,1.26,20.25,0,0,0.21,-0.33,0,0,3.63,0.73,2.33,4.36,0,0,448.12,0.5,0,20.25,0,0,0,0,0,0,0,0,0,0,21.34,0,0,1.95,11.06,0,0,0,0.71,4.57,-1.57,161.3,-16.68,0,3.58,1.95,0,0,0,0,1.01,0,4.73,2.17,2.18,50.98,0.29,1,0.11,0,0,0,0,-0.09,15.93,0.84,0,0.27,0,15.58,-0.33,148.19,0,0,0,0,0,0.01,0.14,0,3.69,0.6,0,2.21,0.39,1.95,2.46,0,0,0.13,1.5,0,0,0,0,0.24,0.23,0,0,0,5,0.48,0,2.75,0.4,173.73,0.76,1.1,19.23,-80.71,0,0.61,0.33,0,2.96,351.74,1.2,12.21,0.69,0.6,1.95,7.18,165.54,0 +UMLKV0088,L,2-METHYL-2-PENTENE,C6H12,Olefin (alkene) with single C=C double bond,hexenes,625-27-4,12243,CCC=C(C)C,0.3465,0,1.06,0.52,-2.04,-2.43,0,0.4,0,0,0,0.23,0,0,0,0,0,0.5,0,0,0,0.09,0,0.47,0.48,0,0,0.41,0.31,-1.25,0.44,0,0,0,0,2.23,0,0,0,14.62,0,60.96,0,327.11,1,0,0,0,0.72,2.29,0,0,0,0,1.82,14.62,0.42,0,0.67,0,18.93,3,0,0,0,0,3.18,0.27,22.12,0,0.86,0,5.52,0.08,0,1.43,0,0,0,0,1.5,0.04,0.72,1.31,0,0,1.06,0,0,0,0,0,2.56,107.6,0,0,0,1.02,0,0,21.13,0,0,0,0.59,13.79,34.11,0,0.94,213.52,1.06,0,0,0,5.7,0,1.41,0,9.61,0,3.69,0,7.06,0,0,205.55,0,3.51,7.13,0,0,0,0,0,1,0,0,-0.25,-0.05,1.9,0,0,1.11,4.67,0,-1.25,1,0,6,0.92,-500.28,0,0,0,0,0,6,0,0.47,0.23,0,161.89,0,2.15,0,7.12,0,0,0,31,3.64,7.93,0,0,1.43,0.27,1.21,0.57,0,0.51,0,0,0,0,0,168.87,125.86,0,-0.32,1.5,-0.03,0,0,0,0,0,0,3,0,0.08,0,0,0.45,0.54,0,0.59,0,0,0,0,0,0,0,16,145.38,0,9.61,19.22,0,3.5,0.5,0,0.89,0,3.43,0.02,0,0,0,21.82,0,0,0,3.52,0,184.92,0.17,-0.25,1.74,1.17,0,19.22,0,0,0.33,0,5.95,3.15,0,23.7,2.12,0,0.78,0.27,28.91,0.45,0,6.73,0,1.55,0,0.77,0,13.87,0,2.59,1.85,0,0,0,1,0.96,0,0,228.54,0,0,0.17,0,4.99,0,1.33,0,123.03,0,3.21,14.07,4.91,0,1.57,1.67,0,0.01,0,0.73,0,2.4,0,0,0,0,1.17,0,0,4056.48,50.79,343.96,0.78,35.09,0,0,0,0,0,0,0,0,3.2,1.18,16.13,18.7,0,7.06,0,0,0,0.82,0,0,10.79,0,0,14.62,1.41,0,0,0,0,293.76,0.84,0.08,8.46,0,0.01,5.21,0.12,0,1,0,0,0,4.43,0,3.64,0,19.22,0,0,0,0,-5.89,0,0,21.28,0,2.12,0,1.1,0,-0.25,0,0.42,0,1.21,0,1.95,9.78,0,0.12,0,1.78,0.02,0,0.08,0,10.68,0,0,0,0,0,0,0.48,3.2,0,0,0,1.69,0,0,0,-269.04,0,4.45,0.16,0,138.32,0,4.06,0,0,0.63,0.12,-2.24,0.5,3.43,2.82,0,-0.12,0,0,11.06,0,2.39,4,3.56,0,3328.52,0,0,0.12,0,0,0,450.25,8.33,0,-0.32,0,0,0,0.67,0.1,0,1.06,0.74,3.11,0,0,0,14.62,0,0,0,0,0,0,0,0,254.91,0,0,2,0,0.54,84.09,0.88,0,0,0,0,29.45,4.05,0,0,0,0,0,0,0.2,0.2,0,7.47,157.48,0,0,0,0,683.06,0,3.48,0,0.47,0,3.2,3.24,0,0,0.5,0.67,0.46,2.94,0.27,0,18,20,1.78,0.8,4.06,1.06,0,0,0,0.17,0,0.3,0,5.1,1.86,2.33,1.57,9.61,2,1.31,0,0.43,0.29,-2.67,0.28,0.3,0,0,0.34,0,0,0,0.94,2.29,0.22,0,0,0,5,0.62,0,-0.01,0,0,0,0,0,0,2.87,0,484.26,9.61,0.12,1.4,3.53,3813.95,0,0.26,-0.17,0,0,2.7,0,0.09,0,0.49,1.35,0,80.75,6.92,0,32.99,0,0,0,0,2.99,0,0,0,0,6,0.14,1,6.93,0,0,0,0,2914.11,1.94,0,0,4.71,22.35,-0.34,0,0,3.71,0,0,0,0,0,0.94,0,3.61,0.35,0,0.02,0,15.18,0,0,3.2,0,0,57.53,2979.78,17.23,0,0,0.29,5.02,3.04,1.4,5.86,0,0,0,54.17,3.16,1,6.9,0,0.2,0,0.14,2.15,5.74,121.21,0.02,0,0.36,0,0,1.06,0,0.02,0.21,0,0,0,0.84,0,0,0.01,0.44,25.62,30.8,3.78,0,3.55,4.86,0.94,152.63,0.7,0,0,0,0,21.82,913.09,0,0,0,6.85,0,0.8,0,1.32,0,4.06,3.76,1.48,0,0,0,1.17,0.68,0,0,1.32,1.83,0,0,0.54,11.06,0,0,4.05,0,0,0,2.07,0.18,2.69,0,0.7,0.5,0,7.82,0,8.13,0,-0.06,-0.06,0,0,0,3.02,0.01,9.25,0,4922.18,0,0,0,0.44,4,0,0,0,0.3,2,0.08,0.54,0.21,6.72,0,0.24,0,2,0.29,0,0,0,21.82,0,14.12,0.48,0,0,0,0.58,0.46,0,0.3,0,0,0,11.06,3.64,6.74,0,0.59,3,1.76,1,0,0,1.54,0.4,1.21,3.75,0.68,6.93,0,2.21,2,0,0.8,0.41,0.21,0,0,-0.12,3.2,0,21.82,1.06,2.77,1.66,0,0,7.97,0,0,0,16.58,0.61,0,1.84,1.61,0,0,0,0,0,0.34,0,2.41,4.99,0,0.96,0,0,0,2.24,1.85,0,2.27,138.17,0,499.52,0,0.93,0.14,0,0.25,0,0,6.48,0,0,0,13.45,25.01,0,-0.25,0,19.22,0,0,2.24,1.45,-0.08,0.94,0,0,0,0,1.89,0,3.39,0,907.99,0,0.5,0,-0.35,2.08,0,18.56,0,0.84,2.01,0,0,3.2,0.55,0.42,0.25,1.37,2.77,0,0,6,16.35,9.61,9.61,0,0,0,0,0,2.4,4.05,-32.34,21.87,0.7,2.6,0,1.3,2.18,71.99,0.43,0.22,0.4,0.58,0,0,3.02,0,0,0.55,48.77,0,50.03,6.99,0,0.59,8.73,0,0.2,0,6.51,0,0,-0.12,0,0,0.5,0,0,0,7.44,0.33,0,19.22,0,0,1.62,3.64,0,0.02,-0.25,0,-0.07,-0.06,0,7.68,8,0,28.06,329.95,0,0,4149.47,0.68,17,0.94,0,4.91,0,0.54,0,0,0,0,0,0,0,0,0,1.95,0,0.41,0,0,4.62,0,-0.14,0.34,-5.15,-1.34,0,0,1.76,0,3.64,0,0,0.07,1.61,1.06,0,0.24,11.89,2.11,0.22,1.85,-0.32,0,21.34,0.4,0,0,10.78,0,0,0.45,0,0,0,0,0,0,0,-300.17,0,0,0,0,0,0,1.5,3.4,0,749.73,0,-1.5,0,0,5.56,1.77,0,0,0,3.86,-1.05,3.46,39,0,17.52,0.42,866.61,0,0,0,1.97,1.5,0,0.47,0.39,0,0.46,0,0,1.87,0,0,0.5,-1.25,5.83,0.08,4779.99,0.47,1.06,0,0.88,0,0,0,0,0,0,-3.17,0,0,18,0,19.22,0,470.62,0.3,3.69,3.64,11.82,42.72,0,0,0,3.25,0,0,0.02,-0.09,4.64,0,0.08,0.68,0.01,0,0,3.2,3.62,0,0,5.83,4,-0.12,0,3.98,-0.01,0,0.91,0.62,0,0,17.23,0,0.01,0.02,0,0,0,1,1.06,5,0,0,0,0.67,0.64,1.83,0,0,3,0,0,0.02,27.31,0.53,2.46,2.99,-6.73,0.23,0,0,1.81,0,0.71,1.37,1,0,120.93,-0.45,0,16,0,0,3.42,618.8,0.19,0,0,0,0.2,0,0,0.19,0.62,0.26,33.03,0,1.21,1.35,0,3.84,0,0,0,242.13,123.11,4.21,0,0.68,0.34,0,0.84,0,0,0.78,0,0.29,0.56,272.51,0,0,0,-100.06,0,0,1.37,0,0,0,15.18,0,0,1.66,-161.42,0.47,0,0,0.5,0.09,1.19,900.51,16.02,26.9,0,0,0,218.72,1,0,1.06,0,1.85,0,0,0,0,0,3.64,9.61,0.05,0.59,0,0.85,0,0,0,16.29,0,1.13,17.33,3.57,9.61,2.09,0,0.66,0,0,0,1.28,0,0,21.14,0,48,10.93,0,0,0,1.06,1.06,0,0,31.08,0,0,0,9.61,3.27,5.33,319.67,397.05,6.15,0.4,0,211.65,1.22,0,13.12,1.25,0.05,0,0,0,9.61,11.97,-53.81,3,0.23,0,0.6,0,3.58,0,50.79,0,0,0,30.44,0.56,0,159.33,0.04,1.52,0,0.3,72.88,1.66,0,7.83,0,0,0.55,0.09,-8.68,0,21.82,0,-12.84,0,0,0,0,1,0.27,0,0,0,21.09,0,3.57,0,22.07,7.47,0,0,0,5.52,2.5,46.62,0,0,1.48,14.62,1.55,16.53,0.67,0,3.56,0,0,10.31,2.05,0,0,4.52,3.45,2.73,4.03,0,0,0,0,0,0,9.61,0.95,1.5,0.61,0.87,32,0,16.56,2.78,0,0,3.04,5.47,0,0,0.95,0,1.85,1,0,-0.03,0,0,-0.32,0,9.08,0,19.22,0,2.21,877.78,0,0.58,452.75,0,0,0,0,2.94,0,1,0,0.08,0,0,0,34.19,166.03,0,0,0,-1.47,0,0,0.15,0,0,0,0.54,0,0,0,0.08,0.01,1.58,21,0,0.12,0,56.67,0,0,0,0,0,9.61,0.21,0,0.02,0,0,-16.14,0,3.36,0,0.33,29.93,169.02,0,0,0,0.93,7.81,0,2.84,1.5,3.7,0,0,0,-1.55,0,3.18,0.46,0,5,0,0,0,0,0,0,0,0.77,0,-0.12,0,1.21,0.99,0,-1.25,0,22.12,109.7,3.05,6.24,0,1.36,0,0,0,0,1749.84,0,0,0,21.82,9.61,1.41,0,1,1.15,1.25,3494.42,0,0.03,0,0,0.83,0,1.41,0.76,-0.42,0,0,0,0.53,5.63,0,0.29,0,0.5,16.9,0.99,0,1.84,-0.12,0,1.52,0,91.77,0,5.59,1.76,1.61,18.23,1,0,0,0.43,0,0.2,0.17,0,0.03,0,1.23,0.03,0,0,2.06,3.73,0,-12.15,2.82,0.1,87.82,0,1.64,0,-0.01,0.3,0.01,0,0,1.85,3,0,1.37,0,36.44,10.53,0,0,332.51,7.24,0,0,0,0,1.17,0,-1.55,7.38,0,0,2.22,0,1.13,1.17,305.28,10.53,0,0.29,5.68,16.28,0,4.62,0,0.87,2471.44,0,2898.12,0,0,0,7.68,0,14.79,-0.14,0,19.22,0.91,0.36,0.08,0.09,0,0,3.27,0.61,0,2.21,0,0,0.63,0.55,0,0,1.3,0,0.92,1.54,19.22,0,0,0,1.73,0,4.29,1.61,3.75,0,5.64,0,1.21,0,1.17,0,0,3.74,0,0,1.17,1.37,0.47,-1.25,11.17,0,0,0,0,0,0,0,0,-0.01,0,1.38,0,0,0,0,0.87,0,0,0,0.52,0.27,18.29,0.45,8.77,-0.3,0,0,0,0.18,0,2.84,0.62,0,0,0.16,0,0,-0.48,0,0,0.14,0,1.21,0,4.88,0,0,0,0,0,0,0,0,0.96,0,0.13,2.87,0,5572.7,0.08,72.91,-0.32,16.9,36,19.22,0,-7.29,12,0,0,0,0,0,1.5,0,559.51,74.19,0.69,4.93,0,1.7,0,-1.25,0,0.58,0,0,35,-0.02,0.29,1.48,19.22,0,0,0.22,-0.39,0,0,3.65,0.67,2.33,6.38,0,0,464.21,0.5,0,19.22,0,0,0,0,0,0,0,0,0,0,21.34,0,0,2.21,11.06,0,0,0,0.71,4.78,-1.1,158.78,-12.51,0,3.69,2.21,0,0,0,0,1.01,0,4.65,2.19,2.18,50.98,0.29,1,0.11,0,0,0,0,-0.08,14.62,0.96,0,0.27,0,14.79,-0.25,139.94,0,0,0,0,0,0.01,0.14,0,3.69,0.6,0,2.18,0.3,1.41,2.47,0,0,0.2,1.5,0,0,0,0,0.2,0.23,0,0,0,5,0.5,0,2.63,0.4,173.34,0.72,0.57,22.03,0,0,1.15,0.41,0,3.14,388.39,1.06,12.11,1.47,0.84,2.2,6.56,165.54,0 +UMLKV0089,L,CIS-4-METHYL-2-PENTENE,C6H12,Olefin (alkene) with single C=C double bond,hexenes,4461-48-7,12659,CC=CC(C)C,0.3207,0,1.21,0.44,-0.68,-2.43,0,0.4,0,0,0,0.19,0,0,0,0,-0.05,0.5,0,0,0,0.09,0,0.4,0.39,0,0,0.41,0.26,-2.73,0.44,0,0,0,0,2.18,0,0,0,14.86,-1.82,60.96,0.01,327.52,2,0,0,0,0.73,2.14,0,0,0,0,1.82,14.86,0.42,0,0.71,0,14.95,3,0,0,0,0,3.19,0.27,22.12,0,1.67,0,5.74,0.24,0,1.38,0,0,0,0,1.5,0.19,0.66,1.15,0,0,1.13,0,0,1.82,0,0,2.55,104.21,0,0,0,1.02,0,0,20.76,0,0,0,0.57,13.96,36.11,0,0.94,248.92,1.21,0,0,0,5.7,0,0,0,9.72,0,3.78,0.05,7.03,0,0,205.55,0,4.15,7.13,0,0,0,0,0,2,0,0,-0.36,-0.04,2.01,0,0,0.84,4.67,0,-2.73,1,0,6,0.92,-425.24,0,0,0,0,0,6,0,0.48,0.19,0,161.89,0,2.17,0,7.49,0,0,0,31,2.72,7.89,0,0,1.43,0.27,1.62,0.45,0,0.51,0,0,0,0,0,169.83,125.86,0,-0.25,1.57,-0.03,0,0,0,0,-2.5,0,3,0,0.08,0,0,0.48,0.53,0,0.56,0,0,0,0,0.06,0,0,16,145.38,0,10.62,19.44,0,3.5,0.5,0,0.9,0,3.4,0,0,0,0,16.29,0,0,0,3.88,0,184.92,0.12,-0.36,2.19,1.23,0,19.44,0,0,0.62,0,5.97,2.49,0,23.7,2.12,0,0.77,0.27,30.32,0.21,0,6.73,0,1.45,0,0.9,0,10.46,0,2.52,1.67,0,0,-75.04,2,1.39,0,0,228.14,0,0,0.17,0,4.99,0,1.34,0,114.92,0,3.53,13.73,5.58,0,1.56,1.66,0,0,0,0.69,0,2.4,0,0,0,0,0,0,0,3501.73,50.79,351.64,0.83,35.76,0,0,0,0,0,0,0,0,3.2,0.79,17.79,17.36,0,7.07,0,0,0,0.82,0,0,10.79,0,0,14.86,1.41,0,0,0,0,331.14,0.77,0.08,9.01,0,0.02,5.3,0.01,0,0,0,0,0,3.61,0,2.72,0,19.44,0,0,0,0,-5.89,0,0,21.24,0,2.14,0,1.04,0,-0.25,0,0.41,0,1.21,0,1.95,8.34,0,0.01,0,1.78,0,0,0.08,0,10.68,0,0,0,0,0,0,0.85,3.24,0,0,0,1.77,0,0,0,-228.68,0,4.85,0.15,0,141.1,0,3.93,0,0,0.63,0.01,-1.9,0.57,3.43,2.82,0,-0.12,0,0.72,11.06,0,3.77,4,3.56,0,3328.52,0,0,0.01,0,0,0,450.25,8.44,0,-0.25,0,-0.01,0,0.71,0.1,0,1.13,0.79,2.35,0,0,0,14.86,0,0,0,0,0,0,0,0,291.72,0,0,2,0,0.6,84.09,0.89,0,0,0,0,29.38,3.92,0,0,0,0,0,0,0.37,0.2,0,7.47,154.43,0,0,0,0,686.11,0,4.86,0,0.45,0,3.24,2.43,0,0,0.56,2.02,0.45,2.97,0.2,0,18,20,1.79,0.39,3.92,1.06,0,0,0,0.18,0,0.3,0,4.49,1.89,2.34,1.39,9.72,2,1.14,0,0.31,0.33,-1.99,0.52,0.3,0,0,0.21,0,0,0,0.94,2.31,0.22,-0.34,0,0,5,0.6,0,-0.01,0,0,0,0,0,0,2.93,0,484.26,9.72,0.01,1.21,3.52,3907.2,0,0.22,-0.15,0,0,2.7,0,0.19,0,0.56,1.35,0,71.84,6.95,0,37.51,0,0,0,0,3.01,0,0,0,0,6,0.14,1,6.92,0,0,0,0,2914.11,1.99,0,0,4.61,22.15,-0.42,0,0,3.33,0,1.22,0,0,0,0.94,0,3.61,0.71,0,0,0,15.18,0,0,3.24,0,0,61.85,2979.78,17.23,0,0,0.29,5.39,3.04,2.73,5.86,0,0,0,55,4.06,1,6.84,0,0.19,0,0.02,2.23,6.3,88.42,0,0,0.35,0,0,1.13,0,0.03,0.17,0.05,0,0,0.77,0,0,0.01,0.44,25.36,33.78,4.33,0,3.54,5.28,0.51,173.56,0.75,0,0,0,0,16.29,924.18,0,0,0,6.85,0,0.79,0,1.38,0,3.92,4.31,1.56,0,0,0,0,0.72,0,0,1.48,1.79,0,0,0.53,11.06,0,0,3.92,0,0,0,2.07,0.2,2.48,0,0.7,0.56,0,8.32,0,8.13,0,-0.07,-0.08,0,0,0,2.84,0.01,9.25,0,5476.93,0,0,75.04,0.44,4,0,0,0,0.3,3,0.08,0.53,0.14,6.72,0.72,0.24,0,2,0.29,0,0,0,16.29,0,14.05,0.48,0,0,0,0.58,0.49,0,0.33,0,0,0,11.06,2.72,7.83,0,0.56,3,1.62,0,0,0,1.68,0.4,1.21,4.14,0.68,6.91,2.27,2.17,2,0,0.8,0.06,0.17,0,0,-0.12,3.24,0,16.29,1.13,2.77,1.73,0,0,8.48,0,0,0,17.77,0.58,0,1.84,1.61,0,0,0,0,0,0.35,-0.01,2.41,5.67,0,1.87,0,0,0,2.26,1.67,0,2.16,138.17,-0.06,490.78,0,0.86,0.15,0,0.25,0,0,6.53,0,0,0,13.45,25.01,0,-0.36,0,19.44,0,0,2.12,1.48,-0.14,0.94,0,0,0,0,1.73,0,3,0,1032.52,0,0.5,0,-0.37,2.08,0,18.56,0,0.77,2.01,0,0,3.24,0.55,0.42,0.19,1.25,2.77,-0.05,0,6,16.35,9.72,9.72,1,0,0,0,0,2.4,3.92,-12.06,21.87,0.7,2.62,0,1.14,2.48,72.17,0.43,0.22,0.4,0.62,0,0,3.04,0,0,0.68,48.77,0,50.03,6.99,0,0.63,8.29,0,0.19,0,6.82,0,0,-0.12,0,0,0.5,0,0,0,7.44,0.62,0,19.44,0,0.72,1.62,2.72,0,0.02,-0.36,0,-0.06,-0.08,0.01,7.68,8,0,27.39,399.61,0,0,4233.12,0.68,17,0.94,0,5.58,0,0.16,0,0,0,0,0,0,0,0,0,1.95,0,0.41,0,0,4.85,1,-0.14,0.3,-2.17,-1.68,0,0,1.84,0,2.72,0,0,0.14,3.06,1.21,0,0.25,11.89,2.04,0.22,1.67,-0.25,0,21.34,0.42,0,0,10.54,0,0,0.45,0,0,0,0,0,0,0,-375.21,0,0,0,0,0,0,1.5,3.17,0,802.51,0,-1.5,0,0,5.56,1.79,0,0,0,4.42,-1.24,2.6,39.33,0,18.8,0.42,866.61,0,0,0,1.97,1.5,0,0.47,0.37,0,0.39,0,0.05,1.88,0,0,0.5,-2.73,6.28,0.08,4748.19,0.38,2.21,0,0.76,0,0,0,0,0,0,-3.17,-0.05,0,18,0,19.44,0,471.35,0.33,3.69,4.61,13.18,32.73,0,0,0,3.25,0,0,-0.15,-0.06,4.99,0,0.08,0.68,0.01,0,0,3.24,4.24,0,0,6.59,4,-0.12,0,4.05,-0.01,0,0.91,0.67,0,0,17.23,0,0.01,0.02,0,0,0,1,1.21,5,0,-0.05,0,0.67,1.05,1.88,0,0,3,0,0,0,27.31,0.78,2.46,2.95,-9.61,0.1,0,0,1.83,0,0.71,1.25,2,0,120.93,-0.45,0,16,0,0,3.23,611.12,0.41,0,0,-1.35,0.19,0,0,0.16,0.6,0.15,33.78,0,1.21,1.35,0,3.93,-0.05,0,0,242.13,123.11,4.38,0,0.68,0.71,0,0.77,0,0,0.85,0,0.29,0.49,273.03,0,0,0,-100.06,0,0,1.25,0,0,0,16.39,0,0,1.45,-201.78,0.48,0,0,0.5,0.09,2.48,900.51,14.84,26.9,0,0,40.36,238.88,0,0,0.94,0,1.67,0,0,0,0,0,2.72,9.72,0.05,0.58,0,0.83,0,0,0,17.46,0,1.15,17.33,3.56,9.72,2.1,0,0.7,0,0,0,1.43,0,0,23.34,0,49,10.93,0,0,0,0.91,1.21,0,0,31.08,0,0,0,9.72,3.28,5.33,325.25,314.08,6.15,0.04,0,212.05,1.23,0,13.12,1.25,0.07,0,0,0,9.72,12.74,-53.81,3,0.19,0,0.56,0,3.58,0,50.79,0,0,0,30.81,0.63,0,158.27,0.03,1.33,0,0.63,68.54,1.38,0,10.12,0,0.05,0.68,0.04,-6.73,0,16.29,0,-3.79,0,0,0,0,1,0.07,0,0,0,23.25,0,3.56,0,22.07,7.16,0,0,0,5.82,2.5,45.38,0,0,1.48,14.86,1.36,16.53,0.71,0,3.56,0,0,10.94,1.94,0,0,4.92,3.45,2.7,4.03,0,0,0,0,0,0,9.72,0.86,1.5,0.61,0.97,32,0,16.56,3.28,0,0,2.58,5.89,0,0,0.96,0,1.67,1,0,-0.04,0,0,-0.25,0,10.01,0,19.44,0,4.24,877.78,0,0.58,451.24,0,0,0,0,2.94,0,0,0,0.24,0,0,0,35.53,145.88,0,0,0,-1.71,0,0,0.3,0,0,0,0.53,0,0,0,0.08,0.01,1.65,21,0,0.01,0,61,0,0,0,0.05,0,9.72,0.17,0,0,0,0,-12.51,0,3.89,0,0.32,37.92,166.75,0,0,0,1.06,8.31,0,3.28,1.5,3.69,0,0,0,-1.55,0,3.7,0.39,0,5,0,0,0,0,0,0,0,0.91,0,-0.11,0,1.21,1.09,0,-2.73,0,22.12,109.7,3.08,7.28,0,1.19,0,0,0,0,1656.59,0,0,0,16.29,9.72,0,0,1,1.14,1.39,3494.42,0,0.04,0,0,0.83,0,0,0.76,-0.2,0,0,0,0.54,6.07,0,0.29,0,0.5,16.9,0.75,0,1.84,-0.12,0,1.33,0,32.58,0,5.44,1.76,1.42,18.19,1,0,0,0.43,0,0.19,0.17,0,0.02,0,1.23,0.02,0,0,1.92,3.43,0,-10.33,2.82,0.13,85.29,0,1.4,0,-0.01,0.63,0.01,0,0,1.67,2,0,1.25,0,10.23,11.6,0,0,330.97,7.24,0,0,0,0,1.19,0,-1.55,7.5,0,0,1.64,0,1.13,1.23,281.5,11.6,0,0.29,6.12,17.44,0,4.62,0,0.87,2471.44,0,2814.46,0,0,0,7.67,0,14.91,-0.12,0,19.44,0.91,0.37,0.09,0.09,0,0,3.3,0.69,0,2.17,0,0,0.62,0.57,0,0,1.14,0,0.92,1.32,19.44,0,0,0,3.61,0,4.29,1.61,4.31,-0.01,6.08,0,1.21,0,0,0,0,4.25,0,0,0.72,1.25,0.39,-2.73,11.33,0,0,0,0,0,0,0,0,-0.01,0,1.36,0,0,0,0,0.58,0,0,0,0.42,0.33,18.29,0.48,8.78,-0.43,0,0,0,0.16,0,2.84,0.58,0,0,0.12,0,0,-0.3,0,0,0.14,0,1.21,0,4.88,0,0,0,0,0,0,0.34,0,0.96,0,0.22,2.89,0,5604.49,0.11,78.89,-0.25,15.68,33,19.44,0,-9.11,12,0,0,0,0,0,1.31,0,559.51,74.63,0.74,4.94,0,1.33,0,-2.73,0,0.62,0,0,35.84,-0.01,0.29,1.58,19.44,0,0,0.18,-0.3,0,0,3.64,0.87,2.33,6.38,0,0,453.12,0.5,0,19.44,0,0,0,0,0,0,0,0,0,0,21.34,0,0,2.07,11.06,0,0,0,0.71,4.73,-1.27,161.09,-17.87,0,3.65,2.17,0,0,0,0,1.01,0,4.66,2.21,2.18,50.98,0.29,1,0.11,0,0,0,0,-0.04,14.86,1.07,0,0.27,0,16.65,-0.36,116.28,0,0,0,0,0,0.01,0.13,0,3.69,0.6,0,2.19,0.33,2.07,2.49,0,0,0.14,1.5,0,0,0,0,0.19,0.19,0,0,0,5,0.56,0,2.68,0.4,173.48,0.82,0.95,20.18,-40.36,0,0.73,0.38,0,2.84,363.28,1.13,12.11,0.93,0.77,2.08,7.35,165.54,0 +UMLKV0090,L,TRANS-4-METHYL-2-PENTENE,C6H12,Olefin (alkene) with single C=C double bond,hexenes,4461-48-7,12659,CC=CC(C)C,0.3209,0,1.21,0.44,-0.68,-2.43,0,0.4,0,0,0,0.19,0,0,0,0,-0.05,0.5,0,0,0,0.09,0,0.4,0.39,0,0,0.41,0.26,-2.73,0.44,0,0,0,0,2.18,0,0,0,14.86,-1.82,60.96,0.01,327.52,2,0,0,0,0.73,2.14,0,0,0,0,1.82,14.86,0.42,0,0.71,0,14.95,3,0,0,0,0,3.19,0.27,22.12,0,1.67,0,5.74,0.24,0,1.38,0,0,0,0,1.5,0.19,0.66,1.15,0,0,1.13,0,0,1.82,0,0,2.55,104.21,0,0,0,1.02,0,0,20.76,0,0,0,0.57,13.96,36.11,0,0.94,248.92,1.21,0,0,0,5.7,0,0,0,9.72,0,3.78,0.05,7.03,0,0,205.55,0,4.15,7.13,0,0,0,0,0,2,0,0,-0.36,-0.04,2.01,0,0,0.84,4.67,0,-2.73,1,0,6,0.92,-425.24,0,0,0,0,0,6,0,0.48,0.19,0,161.89,0,2.17,0,7.49,0,0,0,31,2.72,7.89,0,0,1.43,0.27,1.62,0.45,0,0.51,0,0,0,0,0,169.83,125.86,0,-0.25,1.57,-0.03,0,0,0,0,-2.5,0,3,0,0.08,0,0,0.48,0.53,0,0.56,0,0,0,0,0.06,0,0,16,145.38,0,10.62,19.44,0,3.5,0.5,0,0.9,0,3.4,0,0,0,0,16.29,0,0,0,3.88,0,184.92,0.12,-0.36,2.19,1.23,0,19.44,0,0,0.62,0,5.97,2.49,0,23.7,2.12,0,0.77,0.27,30.32,0.21,0,6.73,0,1.45,0,0.9,0,10.46,0,2.52,1.67,0,0,-75.04,2,1.39,0,0,228.14,0,0,0.17,0,4.99,0,1.34,0,114.92,0,3.53,13.73,5.58,0,1.56,1.66,0,0,0,0.69,0,2.4,0,0,0,0,0,0,0,3501.73,50.79,351.64,0.83,35.76,0,0,0,0,0,0,0,0,3.2,0.79,17.79,17.36,0,7.07,0,0,0,0.82,0,0,10.79,0,0,14.86,1.41,0,0,0,0,331.14,0.77,0.08,9.01,0,0.02,5.3,0.01,0,0,0,0,0,3.61,0,2.72,0,19.44,0,0,0,0,-5.89,0,0,21.24,0,2.14,0,1.04,0,-0.25,0,0.41,0,1.21,0,1.95,8.34,0,0.01,0,1.78,0,0,0.08,0,10.68,0,0,0,0,0,0,0.85,3.24,0,0,0,1.77,0,0,0,-228.68,0,4.85,0.15,0,141.1,0,3.93,0,0,0.63,0.01,-1.9,0.57,3.43,2.82,0,-0.12,0,0.72,11.06,0,3.77,4,3.56,0,3328.52,0,0,0.01,0,0,0,450.25,8.44,0,-0.25,0,-0.01,0,0.71,0.1,0,1.13,0.79,2.35,0,0,0,14.86,0,0,0,0,0,0,0,0,291.72,0,0,2,0,0.6,84.09,0.89,0,0,0,0,29.38,3.92,0,0,0,0,0,0,0.37,0.2,0,7.47,154.43,0,0,0,0,686.11,0,4.86,0,0.45,0,3.24,2.43,0,0,0.56,2.02,0.45,2.97,0.2,0,18,20,1.79,0.39,3.92,1.06,0,0,0,0.18,0,0.3,0,4.49,1.89,2.34,1.39,9.72,2,1.14,0,0.31,0.33,-1.99,0.52,0.3,0,0,0.21,0,0,0,0.94,2.31,0.22,-0.34,0,0,5,0.6,0,-0.01,0,0,0,0,0,0,2.93,0,484.26,9.72,0.01,1.21,3.52,3907.2,0,0.22,-0.15,0,0,2.7,0,0.19,0,0.56,1.35,0,71.84,6.95,0,37.51,0,0,0,0,3.01,0,0,0,0,6,0.14,1,6.92,0,0,0,0,2914.11,1.99,0,0,4.61,22.15,-0.42,0,0,3.33,0,1.22,0,0,0,0.94,0,3.61,0.71,0,0,0,15.18,0,0,3.24,0,0,61.85,2979.78,17.23,0,0,0.29,5.39,3.04,2.73,5.86,0,0,0,55,4.06,1,6.84,0,0.19,0,0.02,2.23,6.3,88.42,0,0,0.35,0,0,1.13,0,0.03,0.17,0.05,0,0,0.77,0,0,0.01,0.44,25.36,33.78,4.33,0,3.54,5.28,0.51,173.56,0.75,0,0,0,0,16.29,924.18,0,0,0,6.85,0,0.79,0,1.38,0,3.92,4.31,1.56,0,0,0,0,0.72,0,0,1.48,1.79,0,0,0.53,11.06,0,0,3.92,0,0,0,2.07,0.2,2.48,0,0.7,0.56,0,8.32,0,8.13,0,-0.07,-0.08,0,0,0,2.84,0.01,9.25,0,5476.93,0,0,75.04,0.44,4,0,0,0,0.3,3,0.08,0.53,0.14,6.72,0.72,0.24,0,2,0.29,0,0,0,16.29,0,14.05,0.48,0,0,0,0.58,0.49,0,0.33,0,0,0,11.06,2.72,7.83,0,0.56,3,1.62,0,0,0,1.68,0.4,1.21,4.14,0.68,6.91,2.27,2.17,2,0,0.8,0.06,0.17,0,0,-0.12,3.24,0,16.29,1.13,2.77,1.73,0,0,8.48,0,0,0,17.77,0.58,0,1.84,1.61,0,0,0,0,0,0.35,-0.01,2.41,5.67,0,1.87,0,0,0,2.26,1.67,0,2.16,138.17,-0.06,490.78,0,0.86,0.15,0,0.25,0,0,6.53,0,0,0,13.45,25.01,0,-0.36,0,19.44,0,0,2.12,1.48,-0.14,0.94,0,0,0,0,1.73,0,3,0,1032.52,0,0.5,0,-0.37,2.08,0,18.56,0,0.77,2.01,0,0,3.24,0.55,0.42,0.19,1.25,2.77,-0.05,0,6,16.35,9.72,9.72,1,0,0,0,0,2.4,3.92,-12.06,21.87,0.7,2.62,0,1.14,2.48,72.17,0.43,0.22,0.4,0.62,0,0,3.04,0,0,0.68,48.77,0,50.03,6.99,0,0.63,8.29,0,0.19,0,6.82,0,0,-0.12,0,0,0.5,0,0,0,7.44,0.62,0,19.44,0,0.72,1.62,2.72,0,0.02,-0.36,0,-0.06,-0.08,0.01,7.68,8,0,27.39,399.61,0,0,4233.12,0.68,17,0.94,0,5.58,0,0.16,0,0,0,0,0,0,0,0,0,1.95,0,0.41,0,0,4.85,1,-0.14,0.3,-2.17,-1.68,0,0,1.84,0,2.72,0,0,0.14,3.06,1.21,0,0.25,11.89,2.04,0.22,1.67,-0.25,0,21.34,0.42,0,0,10.54,0,0,0.45,0,0,0,0,0,0,0,-375.21,0,0,0,0,0,0,1.5,3.17,0,802.51,0,-1.5,0,0,5.56,1.79,0,0,0,4.42,-1.24,2.6,39.33,0,18.8,0.42,866.61,0,0,0,1.97,1.5,0,0.47,0.37,0,0.39,0,0.05,1.88,0,0,0.5,-2.73,6.28,0.08,4748.19,0.38,2.21,0,0.76,0,0,0,0,0,0,-3.17,-0.05,0,18,0,19.44,0,471.35,0.33,3.69,4.61,13.18,32.73,0,0,0,3.25,0,0,-0.15,-0.06,4.99,0,0.08,0.68,0.01,0,0,3.24,4.24,0,0,6.59,4,-0.12,0,4.05,-0.01,0,0.91,0.67,0,0,17.23,0,0.01,0.02,0,0,0,1,1.21,5,0,-0.05,0,0.67,1.05,1.88,0,0,3,0,0,0,27.31,0.78,2.46,2.95,-9.61,0.1,0,0,1.83,0,0.71,1.25,2,0,120.93,-0.45,0,16,0,0,3.23,611.12,0.41,0,0,-1.35,0.19,0,0,0.16,0.6,0.15,33.78,0,1.21,1.35,0,3.93,-0.05,0,0,242.13,123.11,4.38,0,0.68,0.71,0,0.77,0,0,0.85,0,0.29,0.49,273.03,0,0,0,-100.06,0,0,1.25,0,0,0,16.39,0,0,1.45,-201.78,0.48,0,0,0.5,0.09,2.48,900.51,14.84,26.9,0,0,40.36,238.88,0,0,0.94,0,1.67,0,0,0,0,0,2.72,9.72,0.05,0.58,0,0.83,0,0,0,17.46,0,1.15,17.33,3.56,9.72,2.1,0,0.7,0,0,0,1.43,0,0,23.34,0,49,10.93,0,0,0,0.91,1.21,0,0,31.08,0,0,0,9.72,3.28,5.33,325.25,314.08,6.15,0.04,0,212.05,1.23,0,13.12,1.25,0.07,0,0,0,9.72,12.74,-53.81,3,0.19,0,0.56,0,3.58,0,50.79,0,0,0,30.81,0.63,0,158.27,0.03,1.33,0,0.63,68.54,1.38,0,10.12,0,0.05,0.68,0.04,-6.73,0,16.29,0,-3.79,0,0,0,0,1,0.07,0,0,0,23.25,0,3.56,0,22.07,7.16,0,0,0,5.82,2.5,45.38,0,0,1.48,14.86,1.36,16.53,0.71,0,3.56,0,0,10.94,1.94,0,0,4.92,3.45,2.7,4.03,0,0,0,0,0,0,9.72,0.86,1.5,0.61,0.97,32,0,16.56,3.28,0,0,2.58,5.89,0,0,0.96,0,1.67,1,0,-0.04,0,0,-0.25,0,10.01,0,19.44,0,4.24,877.78,0,0.58,451.24,0,0,0,0,2.94,0,0,0,0.24,0,0,0,35.53,145.88,0,0,0,-1.71,0,0,0.3,0,0,0,0.53,0,0,0,0.08,0.01,1.65,21,0,0.01,0,61,0,0,0,0.05,0,9.72,0.17,0,0,0,0,-12.51,0,3.89,0,0.32,37.92,166.75,0,0,0,1.06,8.31,0,3.28,1.5,3.69,0,0,0,-1.55,0,3.7,0.39,0,5,0,0,0,0,0,0,0,0.91,0,-0.11,0,1.21,1.09,0,-2.73,0,22.12,109.7,3.08,7.28,0,1.19,0,0,0,0,1656.59,0,0,0,16.29,9.72,0,0,1,1.14,1.39,3494.42,0,0.04,0,0,0.83,0,0,0.76,-0.2,0,0,0,0.54,6.07,0,0.29,0,0.5,16.9,0.75,0,1.84,-0.12,0,1.33,0,32.58,0,5.44,1.76,1.42,18.19,1,0,0,0.43,0,0.19,0.17,0,0.02,0,1.23,0.02,0,0,1.92,3.43,0,-10.33,2.82,0.13,85.29,0,1.4,0,-0.01,0.63,0.01,0,0,1.67,2,0,1.25,0,10.23,11.6,0,0,330.97,7.24,0,0,0,0,1.19,0,-1.55,7.5,0,0,1.64,0,1.13,1.23,281.5,11.6,0,0.29,6.12,17.44,0,4.62,0,0.87,2471.44,0,2814.46,0,0,0,7.67,0,14.91,-0.12,0,19.44,0.91,0.37,0.09,0.09,0,0,3.3,0.69,0,2.17,0,0,0.62,0.57,0,0,1.14,0,0.92,1.32,19.44,0,0,0,3.61,0,4.29,1.61,4.31,-0.01,6.08,0,1.21,0,0,0,0,4.25,0,0,0.72,1.25,0.39,-2.73,11.33,0,0,0,0,0,0,0,0,-0.01,0,1.36,0,0,0,0,0.58,0,0,0,0.42,0.33,18.29,0.48,8.78,-0.43,0,0,0,0.16,0,2.84,0.58,0,0,0.12,0,0,-0.3,0,0,0.14,0,1.21,0,4.88,0,0,0,0,0,0,0.34,0,0.96,0,0.22,2.89,0,5604.49,0.11,78.89,-0.25,15.68,33,19.44,0,-9.11,12,0,0,0,0,0,1.31,0,559.51,74.63,0.74,4.94,0,1.33,0,-2.73,0,0.62,0,0,35.84,-0.01,0.29,1.58,19.44,0,0,0.18,-0.3,0,0,3.64,0.87,2.33,6.38,0,0,453.12,0.5,0,19.44,0,0,0,0,0,0,0,0,0,0,21.34,0,0,2.07,11.06,0,0,0,0.71,4.73,-1.27,161.09,-17.87,0,3.65,2.17,0,0,0,0,1.01,0,4.66,2.21,2.18,50.98,0.29,1,0.11,0,0,0,0,-0.04,14.86,1.07,0,0.27,0,16.65,-0.36,116.28,0,0,0,0,0,0.01,0.13,0,3.69,0.6,0,2.19,0.33,2.07,2.49,0,0,0.14,1.5,0,0,0,0,0.19,0.19,0,0,0,5,0.56,0,2.68,0.4,173.48,0.82,0.95,20.18,-40.36,0,0.73,0.38,0,2.84,363.28,1.13,12.11,0.93,0.77,2.08,7.35,165.54,0 +UMLKV0091,L,2-ETHYL-1-BUTENE,C6H12,Olefin (alkene) with single C=C double bond,hexenes,760-21-4,12970,CCC(=C)CC,0.3448,0,0.43,0.5,-2.07,-2.43,0,0.4,0,0,0,0.21,0,0,0,0,-0.05,0.5,0,0,0,0.13,0,0.44,0.47,0,0,0.29,0.31,-22.04,0.38,0,0,0,0,2.18,0,0,0,15.17,-1.82,61.67,-0.08,328.09,1,0,0,0,0.5,2.29,0,0,0,0,1.82,15.17,0.42,0,0.73,0,3000004.13,4,0,0,0,0,3.16,0.27,21.48,0,0.3,0,6.75,0.08,0,1.24,0,0,0,0,1.5,0.16,0.68,1.21,0,3.79,1.13,0,0,-14.58,0,0,2.83,109.16,0,0,0,1.02,0,0,20.94,0,0,0,0.95,15.65,30.87,0,0.94,217.78,0.43,0,0,0,5.73,0,1.34,0,9.93,0,3.62,-0.36,7.03,0,0,205.55,0,2.73,7.28,0,0,0,0,0,0,0,0,0.2,-0.02,1.71,0,0,0.16,4.67,0,-22.04,1,0,6,0.92,-200.11,0,0,0,0,0,6,0,0.48,0.21,0,161.89,0,2.13,0,6.43,0,0,0,29,500000.7,7.91,0,0,1.42,0.27,1.21,0.77,0,0.51,0,0,0,0,0,163.89,125.86,0,-0.12,1.2,-0.03,0,0,0,0,-2.5,0,2,0,0.08,0,0,0.41,0.51,0,0.55,0,0,0,0,-0.44,0,0,16,145.38,0,15.52,19.86,0,3.5,0.5,0,0.69,0,3.3,0,0,0,0,3000004.23,0,0,0,4.5,0,184.92,-0.38,0.2,1.27,2.11,0,19.86,0.36,0,0.36,0,5.99,500000.69,0,23.7,2.12,1,0.75,0.27,29.63,0.03,0,6.73,0,1.72,0,0.79,0,14.27,0,2.3,8.95,0,0,-75.04,0,0.96,0,0,230.51,0,0,0.17,0,4.99,0,1.34,0,121.54,0,5.16,12.08,6.05,0,1.56,1.67,0,-0.02,0,0.71,0,2.47,0,0,0,0,1.14,0,0,5356.76,45.55,372.75,0.58,35.76,0,0,0,0,0,0.01,0,0,3.2,4.5,21.09,17.35,0,7.07,0,0,0,0.6,0,0,10.79,0,0,15.17,2,0,0,0,0,319.17,1.29,0,7.59,0,0.1,5.37,0,0,2,0,0,0,11.55,0,500000.7,0,19.86,0,0,0,0,-5.89,0,0,21.17,0,1.73,0,1.07,0,-0.25,0,0.39,0,1.21,0,1.95,9.25,0,0,0,1.78,0,0,0.08,0,10.68,0,0,0,0,0,0,0.52,3.31,0,0,0,1.46,0,0,0.36,-107.61,0,4.44,0.14,0,141.1,0,3.89,0,0,0.79,0,-0.89,0.62,3.43,2.53,0,-0.12,0,0,10.74,0,2.02,4,500000.7,0,1664.26,0,0,0,0,0,0,225.13,5.6,0,-0.12,0,-0.01,0,0.74,0.08,0,1.13,0.81,6.02,0,0,0,15.17,0,0,0,0,0,0,0,0,268.46,0,0,1,0,0.64,84.09,0.95,0,0,0,0,29.45,3.88,0,0,0,0,0,0,0,0.4,0,7.6,97.03,0,0,0,0,807.18,0,2.43,0,0.43,0,3.31,3.67,0,0,0.6,0.34,0.35,2.9,0.2,0,9,20,1.79,3.5,3.88,1.12,0,0,0,0.2,0,0.36,0,0.67,1.94,1.95,1.77,9.93,2,1.06,0,0.63,0.18,0.5,0.09,0.3,0,0,0.54,0.02,0,0,0.91,2.35,0.22,-0.34,0,0,5,0.55,0,0,0,0,0,0,0,0,2.4,0,484.26,9.93,0,1.6,3.52,4132.33,0,0.26,-0.16,0,0,2.84,0,0.32,0,0.6,1.64,0,63.36,6.8,0,40.64,0,0,0,0,2.95,0,0,0,0,6,0.11,1,6.9,0,0,0,0,2914.11,1.99,0,0,4.52,22.23,0.13,0,0,2.87,0,-9.78,0,0,0,0.94,0,3.66,0.41,0,0,0,17.04,0,0,3.31,0.19,0,52.15,2979.78,15.98,0,0,0.29,4.39,3.04,0.5,5.97,0,0,0,53.92,4.24,1,6.43,0,0.25,0,-0.27,2.49,13.98,110.25,0,0,0.61,0,0,1.13,0,0.02,0.79,-0.36,0,0,1.29,0,0,0.01,0.67,26.25,30.31,4.3,0,3.55,5.01,0.94,188.04,0.77,0,0,0,0,3000004.23,924.18,0,0,0,6.94,0,0.77,0,0.33,0,3.88,4.27,0.14,0,0,0,1.14,0.79,0,0,1.13,1.88,0,0,0.51,10.74,0,0,3.88,0,0,0,2.08,0.29,2.64,0,0.7,0.6,0,7,0,8.25,0,-0.09,0.04,0,0,0,3.81,0,9.25,0,5482.4,0,0,-600.34,0.44,4,0,0,0,0,4,0.03,0.51,0.02,6.72,0,0.24,0,2,0.29,0,0,0,3000004.23,0,12.61,0.49,0,0,0,0.29,0.53,0,0.36,0,0,0,10.74,500000.7,5.57,0,0.55,4,8.95,1,0,0,4.32,0.4,1.21,3.87,0.61,6.99,-18.19,3.79,2,0,0.8,2.3,0.79,0,0,-0.12,3.31,0,3000004.23,1.13,2.81,1.92,0,0,7.13,0,0,0,14.8,1,0,8.95,0.69,0,0,0,0,0,0.29,-0.01,2.62,6.15,0,0.34,0,0,0,1.88,8.95,0,2.45,138.17,-0.06,494.35,0,1.31,0.16,0,0.13,0,0,6.86,0,0,0,13.45,25.01,0,0.2,0,19.86,0,0,2.96,1.79,-0.35,0.94,0,0,0,0,2.09,0,8.9,0,1118.65,0,0.5,0,-0.33,1.89,0,18.56,0,1.29,1.01,0,0,3.31,0.56,0.42,0.08,1.13,2.81,-0.05,0.36,6,16.35,9.93,9.93,0,0,0,0,0,2.4,3.88,-28.7,21.87,0.7,2.34,0,1.2,2.69,72.47,0.43,0.22,0.4,0.34,0,0,2.99,0,0,0.05,48.77,0,50.03,6.99,0,0.35,8.73,0,0.18,0,6.65,0,0,-0.12,0,0,0.5,0,0,0,7.59,0.36,0,19.86,0,0,1.62,500000.7,0,0.02,0.2,0,-0.03,0.04,-0.06,7.68,4,0,30.4,232.42,0,0,4233.12,0.61,17,0.94,0,6.05,0,0.51,0,0,0,0,0,0,0,0,0,1.95,0,0.42,0,0,4.02,0,-0.14,0.25,-5.54,1.34,0,0,2.04,0,500000.7,0,0,0.02,1.26,0.43,0,0.27,11.89,2.13,0.22,8.95,-0.12,0,3000004.23,0.09,0,0,10.03,0,0,0.23,0,0,0,0,0,0.03,0,300.17,0,0,0,0,0,0,1.5,0.42,0,785.97,0,-1.5,0,0,5.62,1.81,0,0,0,4.39,-1.61,3.26,40,0,15.64,0.42,866.61,0,0,0,1.98,1.5,0,0.46,0.18,0,0.43,0,-0.36,1.88,0,0,0.5,-22.04,6.02,0,4748.19,0.46,1.13,0,0.77,0,0,0,0,0,0,-3.17,-0.05,0,18,0,19.86,0,474.03,0,3.58,5.04,20.97,40.73,0,0,0,3.25,0,0,-0.17,0.01,3.55,0,0.08,0.61,0,0,0,3.31,5.13,0,0,2.68,4,-0.12,0,3.99,0.01,0,0.91,0.37,0,0,15.98,0,0.01,0.02,0,0,3.79,2,0.43,5,0,-0.05,0,0.67,0.63,2.02,0,0.13,3,0,0,0,27.31,1.07,2.66,2.97,5.38,0.21,0,0,1.8,0,0.78,1.13,0,0,60.47,-0.45,0,16,0,0,3.36,610.32,0.48,0,0,-1.35,0.14,0,0,0.18,0.55,0.49,36.28,0,1.21,1.64,0,10.27,-0.05,0,0,121.07,123.11,11.01,0,0.61,0.63,0,1.29,0,0,0.4,0,0.29,0.46,273.91,0,0,0,-100.06,0,0,1.13,0,0,0,17.04,0,0,1.59,161.42,0.48,0,3.79,0.5,0.09,1.19,900.51,14.84,26.9,0,0,-322.84,238.9,2,0,0.98,0,8.95,0,0,0,0,0,500000.7,9.93,0.02,0.5,0,0.92,0,0,0,14.56,0,1.1,17.33,3.56,9.93,2.11,0,0.73,0,0,0,1.46,0,0,27.25,0,59,5.47,0,0,0,0.94,0.43,0,0,31.08,0,0,0,9.93,3.25,3,328.67,373.14,6.27,0.4,0,212.05,1.2,0,13.12,1.28,0.06,0,0,0,9.93,10.73,-53.81,2,0.21,0,0.56,0,3.58,0,45.55,0,0,0,30.81,0.65,0,158.27,0.01,1.44,0,0,79.26,1.12,0,4.35,0,-0.36,1.67,0.02,-3.17,0,3000004.23,0,-10.71,0,0,0,0,1,0.27,0,0,0,27.02,0,3.59,0,22.07,6.99,0,0,0,4.85,2.5,41.38,0,0,1.47,15.17,1.48,16.53,0.73,0,500000.7,0,0,9.26,2.74,0,0,4.66,3.52,2.67,4.03,0,0,0,0,0,0,9.93,0.89,1.5,0.61,0.93,31,0,16.56,3.12,0,0,0.81,5.45,0,0,0.96,0,8.95,1,0,0.03,0,0,-0.12,0,14.22,0,19.86,0,0,877.78,0,0.58,448.18,0,0,0,0,3.3,0,1,0,0.07,0,0,0,36.53,203.95,0,0,0,1.08,0,0,0.05,0,0,0,0.51,0,0,0,0.08,0,1.87,21,0,0,0,64,0,0,0,-0.36,0,9.93,0.19,0,0,0,0,-5.89,0,3.8,0,0.29,17.02,178.56,0,0,0,0.09,6.98,0,2.78,1.5,3.7,0,0,0,-21.63,0,3.59,0.43,0,5,0,0,0,0,0,0,0,0.61,0,-0.07,0,1.21,1.21,0,-22.04,0,21.48,109.7,2.97,3,0,1.25,0,0,0,0,1434.43,0,0,0,3000004.23,9.93,1.34,0,1,1.19,3.34,3494.42,0,0.04,0,0,0.83,0,1.34,0.89,-0.13,0,0,0,0.24,5.81,0,0.29,0,0.5,15.39,-3.6,1,8.95,-0.12,0,1.44,0,77.68,0,5.78,1.68,1.77,18.11,0.5,0,0,0.43,0,0.25,0.17,0,-0.11,0,1.23,0,0,0.12,2.26,0.47,0,-4.86,2.53,0.1,93.67,0,1.18,0,-0.01,0.36,0,0,0,8.95,2,0,1.13,0,28.98,13.45,0,0,327.88,7.24,0,0,0,0,1.19,0,-21.63,7.69,0,0,0.5,0,1.19,2.11,295.46,13.45,0,0.58,5.86,14.55,0,4.67,0,1.39,2471.44,0,3091.25,0,0,0,7.65,0,14.95,0.23,0,19.86,0.91,0.38,0.1,0.18,0,0,3.59,0.71,0,3.79,0,0,1.69,0.57,0,0,1.2,0,0.92,1.72,19.86,0,0,0,1.44,0,4.32,1.61,4.27,-0.01,5.81,0,1.21,0,2.27,0,0,3.95,0,0,1.14,1.13,0.47,-22.04,11.67,0,0,0,0,0,0,0,0,-0.01,0,1.41,0,0,0,0,0.58,0,1,0,0.51,0.29,9.14,0.41,8.8,0.24,0,0,0,0.18,0,2.95,0.58,0,0,0,0,0,0.05,0,0,0.11,0,1.21,0,4.96,0,0,0,0,0,0,-2.68,0,0.96,0,0.02,2.92,0,5408.26,0.09,47.81,-0.12,15.39,36,19.86,0,7.29,12,0,0,0,0,0,1.7,0,279.75,75.94,0.76,4.96,0,7.47,0,-22.04,0,0.34,0,0,35.84,-0.01,0.35,0.89,19.86,0,0,0.2,-0.14,0,0,3.65,1.35,2.57,4.26,0,0,398.6,0.5,0,19.86,0,0,0,0,0,0,0,0,0,0,3000004.23,0,0,0,10.74,0,0,0,0.71,4.62,-21.63,161.25,10.01,0,3.75,0,0,0,0,0,0.82,0,4.68,1.81,1.92,50.98,0.29,1,0.11,0,0,0,0,-0.08,15.17,2.56,0,0.27,0,16.65,0.2,137.85,0,0,0,0,0,0.01,0.15,0,3.58,0.6,0,2.3,0.36,1.34,2.18,0,0,0.12,1.5,0,0,0,0,0.35,0.21,0,0,0,5,0.6,0,2.7,0.4,173.73,0.71,0.6,23.74,-40.36,0,1.14,0.25,0,8.24,387.58,1.13,12.11,0.24,1.29,2.08,3.23,165.54,0 +UMLKV0092,L,"2,3-DIMETHYL-1-BUTENE",C6H12,Olefin (alkene) with single C=C double bond,hexenes,563-78-0,11249,CC(C)C(=C)C,0.3473,0,0,0.44,-1.37,-2.43,0,0.4,0,0,0,0.36,0,0,0,0,0.1,0,0,0,0,0.15,0,0.4,0.54,0,0,0.67,0.4,-1.59,0.41,0,0,0,0,2.07,0,0,0,13.55,3.64,63.61,-0.06,328.03,1,0,0,0,0.76,2.14,0,0,0,0,1.83,13.55,0.42,0,0.54,0,14.2,4,0,0,0,0,3.11,0.27,20,0,0,0,6.2,0.08,0,1.24,0,0,0,0,1.5,0.12,1.12,1.79,0,3.75,0.99,0,0,-14.58,0,0,2.5,99.63,0,0,0,0,0,0,21.45,0,0,0,0.32,12.41,23.6,0,0.94,216.01,0,0,0,0,6.13,0,1.26,0,9.15,0,3.56,-0.29,7.1,0,0,205.55,0,1.89,7.63,0,0,0,0,0,0,0,0,0.5,-0.07,1.31,0,0,2,4.67,0,-1.59,1,0,6,0.92,-650.37,0,0,0,0,0,6,0,0.5,0.36,0,161.89,0,2.14,0,6.33,0,0,0,24,2.54,8.01,0,0,1.36,0.27,1.21,0.5,0,0.51,0,0,0,0,0,168.26,125.86,0,-0.38,1,-0.03,0,0,0,0,5,0,3,0,0.08,0,0,0.31,0.5,0,0.56,0,0,0,0,-0.35,0,0,16,145.38,0,12.54,18.31,0,3.5,0.33,0,1,0,3.3,0.01,0,0,0,15.24,0,0,0,4.52,0,0,-0.36,0.5,2.98,2.17,0,18.31,0.36,0,0.68,0,6.01,2.37,0,23.7,2.12,1,0.81,0.27,28.7,0.27,0,6.73,0,1.14,0,0.83,0,12.2,0,2.36,1.63,0,0,150.08,0,0.96,0,0,290.96,0,0,0.33,0,5.15,0,1.35,0,136.3,0,5.56,6.83,0,0,1.5,1.68,0,-0.02,0,0.79,0,2.3,0,0,0,0,0,0,0,5547.53,50.79,282.12,0.44,36.77,0,0,0,0,0,0,0,0,2.22,2.76,20.74,13.34,0,7.07,0,0,0,0.93,0,0,10.79,0,0,13.55,0,0,0,0,0,251.25,1.11,0,7.58,0,0,5.8,0.07,0,0,0,0,0,8.69,0,2.54,0,18.31,0,0,0,0,-5.89,0,0,21.15,0,2.23,0,1.19,0,-0.25,0,0.39,0,1.21,0,1.95,12.55,0,0.07,0,1.75,0.01,0,0.08,0,10.52,0,0,0,0,0,0,0.5,3.05,0,0,0,2,0,0,0.36,-349.75,0,4.25,0.15,0,148.61,0,3.79,0,0,0.63,0.07,-2.91,0,3.56,2.82,0,-0.12,0,0.66,10,0,3.53,4,2.55,0,0,0,0,0.07,0,0,0,0,1.32,0,-0.38,0,0.02,0,0.54,0.09,0,0.99,0.59,5.75,0,0,0,13.55,0,0,0,0,0,0,0,0,174.01,0,0,0,0,0.36,84.09,0.56,0,0,0,0,29.38,3.78,0,0,0,0,0,0,0.29,0.2,0,7.92,30.48,0,0,0,0,873.72,0,4.39,0,0.44,0,3.05,2.31,0,0,0.34,0.89,0,2.88,0.22,0,0,22,1.8,2.16,3.79,1.06,0,0,0,0.21,0,0.36,0,3.32,2,2.5,1.48,9.15,2,0.9,0,0.36,0.49,-1.11,0,0.4,0,0,0.26,0,0,0,2.29,2.42,0.22,0.67,0,0,4,0.57,0,0,0,0,0,0,0,0,2.71,0,484.26,9.15,0.07,1.31,3.55,4634.25,0,0.34,-0.17,0,0,2.7,0,0,0,0.34,1.35,0,110.91,6.72,0,0,0,0,0,0,2.93,0,0,0,0,6,0.27,0.5,6.89,0,0,0,0,2914.11,2.1,0,0,4.86,22.66,0.36,0,0,2.64,0,-7.69,0,0,0,0.94,0,3.76,0.38,0,0.01,0,15.18,0,0,3.05,0,0,26.06,2979.78,14.56,0,0,0.29,5.17,3.14,0,6.24,0,0,0,55.33,1.57,0,9.25,0,0,0,-0.25,1.86,8.86,90.44,0.01,0,0.15,0,0,0.99,0,0.02,0.75,-0.29,0,0,1.11,0,0,0.01,0.89,25.36,28.54,2.68,0,3.57,4.23,0.94,0,0.56,0,0,0,0,15.24,1045.24,0,0,0,7.22,0,0.8,0,0,0,3.79,2.66,0.57,0,0,0,0,0.57,0,0,1.73,2.14,0,0,0.5,10,0,0,3.78,0,0,0,2.08,0.31,2.41,0,0.7,0.34,0,7.03,0,8.61,0,-0.14,0.11,0,0,0,2.92,0,9.25,0,5291.62,0,0,-600.34,0,4,0,0,0,0,3,0,0.5,0.22,0,0.66,0.24,0,2,0.29,0,0,0,15.24,0,11.34,0.46,0,0,0,0,0.38,0,0.36,0,0,0,10,2.54,4.25,0,0.56,4,1.59,1,0,0,3.67,0.4,1.21,3.2,0.68,6.93,-14.29,3.75,2,0,0.8,1.47,0.75,0,0,-0.12,3.05,0,15.24,0.99,2.64,1.42,0,0,7.15,0,0,0,14.67,0.99,0,1.64,0,0,0,0,0,0,0.33,-0.01,2.41,0,0,0,0,0,0,2.34,1.63,0,2.86,138.17,0.12,513.26,0,0.5,0.12,0,0,0,0,5.48,0,0,0,0,0,0,0.5,0,18.31,0,0,2,1.67,-0.37,0.94,0,0,0,0,1.81,0,6.86,0,0,0,0.5,0,-0.44,5.66,0,18.56,0,1.11,0,0,0,3.05,0.53,0.42,0.2,1.5,2.64,0.1,0.36,6,16.35,9.15,9.15,1,0,0,0,0,2.4,3.79,-20.91,21.87,0.7,2.71,0,1.78,0,72.58,0.43,0.22,0.4,0.52,0,0,2.96,0,0,0.17,48.77,0,50.03,6.99,0,0.53,8.06,0,0,0,6.6,0,0,-0.12,0,0,0,0,0,0,7.91,0.68,0,18.31,0,0.66,1.64,2.54,0,0.05,0.5,0,-0.09,0.11,-0.06,7.68,0,0,33.39,132.06,0,0,4458.25,0.68,17,0.94,0,0,0,0.5,0,0,0,0,0,0,0,0,0,1.95,0,0.42,0,0,4.23,1,-0.14,0,-4.15,3.35,0,0,1.51,0,2.54,0,0,0,2.39,0,0,0.27,11.89,2.05,0.22,1.63,-0.38,0,15.32,0.51,0,0,5.17,0,0,0.39,0,0,0,0,0,0,0,750.42,0,0,0,0,0,0,1.5,2.03,0,785.65,0,-1.5,0,0,5.84,1.85,0,0,0,2.74,-2.33,2.66,41.22,0,15.5,0.42,866.61,0,0,0,1.99,1.5,0,0.55,0.33,0,0.39,0,-0.29,1.89,0,0,0.67,-1.59,5.13,0,4753.66,0.53,0,0,0.89,0,0,0,0,0,0,-3.17,0.1,0,18,0,18.31,0,466.37,0,3.33,2.27,16.11,32.96,0,0,0,3.25,0,0,-0.2,-0.03,4.58,0,0.08,0.68,0,0,0,3.05,5.01,0,0,5.76,3,-0.12,0,4.13,0.03,0,0.91,0.55,0,0,14.56,0,0.01,0.05,0,0,3.75,1,0,5,0,0.1,0,0.67,0.6,2.09,0,0,3,0,0,0.01,27.31,0.78,2.46,3.02,13.45,0.17,0,0,1.84,0,0.65,1.5,0,0,0,-0.45,0,16,0,0,3.72,611.75,0,0,0,2.69,0.1,0,0,0.35,0.57,0.24,37.56,0,1.21,1.35,0,6.43,0.1,0,0,0,123.11,6.91,0,0.68,0,0,1.11,0,0,0.08,0,0,0.58,274.21,0,0,0,-100.06,0,0,1.5,0,0,0,15.18,0,0,1.6,403.55,0.5,0,3.75,0,0.09,0,900.51,16.18,26.9,0,0,-322.84,241.3,0,0,1.51,0,1.63,0,0,0,0,0,2.54,9.15,0,0.52,0,0.8,0,0,0,14.45,0,1.07,17.33,3.58,9.15,2.11,0,0.53,0,0,0,1.49,0,0,27.35,0,70,0,0,0,0,1.06,0,0,0,0,0,0,0,9.15,3.21,3,348.56,330.8,6.53,0.4,0,212.07,1.15,0,13.12,1.25,0.05,0,0,0,9.15,10.61,-53.81,3,0.36,0,0.57,0,3.58,0,50.79,0,0,0,34.84,0.37,0,158.46,0.07,1.48,0,0,84.28,1.36,0,8.42,0,-0.29,1.46,0.06,-10.29,0,15.24,0,-6.92,0,0,0,0,1,0.27,0,0,0,27.11,0,3.58,0,22.07,9.92,0,0,0,5.01,2.5,42.45,0,0,1.42,13.55,1.51,16.53,0.54,0,2.55,0,0,9.15,1.78,0,0,3.91,3.52,2.66,4.03,0,0,0,0,0,0,9.15,1.39,2,0,0.62,29,0,16.56,1.88,0,0,2.55,5.89,0,0,1,0,1.63,1,0,0.08,0,0,-0.38,0,11.68,0,18.31,0,0,877.78,0,0.58,447.17,0,0,0,0,0,0,1,0,0.07,0,0,0,40.55,201.55,0,0,0,3.33,0,0,0,0,0,0,0.5,0,0,0,0.08,0,1.81,21,0,0.07,0,72.67,0,0,0,-0.29,0,9.15,0.36,0,0.01,0,0,-19.13,0,2.33,0,0.29,4.32,184.92,0,0,0,0.36,7.01,0,2.82,1.5,3.71,0,0,0,-22.46,0,2.19,0.39,0,6,0,0,0,0,0,0,0,0.44,0,0.07,0,1.21,1.27,0,-1.59,1,20,109.7,3.01,6.29,0,1.84,0,0,0,0,932.51,0,0,0,15.24,9.15,1.26,0,1,1.44,2.68,3494.42,0,0.04,0,0,0.86,0.2,1.26,0.76,-0.28,0,0,0,0.64,4.95,0,0,0,0,16.9,-4.67,1,1.64,-0.12,0,1.49,0,57.39,0,6.62,1.8,1.46,18.08,0,0,0,0.43,0,0.25,0.17,0,-0.11,0,1.23,0.02,0,0,1.98,2.28,0,-15.79,2.82,0.12,74.9,0,1.44,0,-0.01,0.36,0,0,0,1.63,2,0,1.5,0,18.99,13.49,0,0,326.82,7.24,0,0,0,0,1.23,0,-22.46,7.82,0,0,1.72,0,1.13,2.17,273.41,13.49,0,1.33,4.99,14.41,0,4.88,0,1.33,2471.44,0,3145.88,0,0,0,7.65,0,14.97,0.42,0,18.31,0.91,0.35,0,0.01,0,0,2.97,0.41,0,3.75,0,0,1.14,0.59,0,0,1.77,0,0.92,1.13,18.31,0,0,0,0,0,4.47,1.61,2.66,0.02,4.96,0,1.21,0,0,0,0,4.03,0,0,0.66,1.5,0.54,-1.59,12,0,0,0,0,0,0,0,0,-0.01,0,1.31,0,0,0,0,0.58,0,1,0,0.56,0.3,0,0.31,8.8,0.61,0,0,0,0.16,0,2.84,0.6,0,0,0.12,0,0,-0.11,0,0,0.27,0,1.21,0,5.14,0.33,0,0,0,0,0,-2.68,0,0.96,0,0.02,3,0,7067.05,0.11,31.08,-0.38,16.9,30,18.31,0,18.22,12,0,0,0,0,0,1.41,0,0,85.88,0.55,4.98,0,4.06,0,-1.59,0,0.52,0,0,37.84,-0.02,0.33,0,18.31,0,0,0.36,-0.46,0,0,3.66,1.17,2.33,6.33,0,0,286.68,0,0,18.31,0,0,0,0,0,0,0,0,0,0,15.32,0,0,0,10,0,0,0,0.71,4.78,-1.27,155.64,25.01,0,3.65,0,0,0,0,0,1.11,0,4.7,2.29,2.49,50.98,0.29,1,0,0,0,0,0,-0.06,13.55,2,0,0.27,0,15.2,0.5,120.55,0,0,0,0,0,0.01,0.23,0,3.33,0.6,0,2.12,0.36,1.26,2.58,0,0,0.16,1.5,0,0,0,0,0.9,0.36,0,0,0,5,0.34,0,2.8,0.4,173.8,0.5,0.58,25.7,80.71,0,1.15,0,0,6.4,430.5,0.99,12.11,1.05,1.11,2.2,1.02,165.54,0 +UMLKV0093,L,1-HEPTENE,C7H14,Olefin (alkene) with single C=C double bond,Olefins,592-76-7,11610,CCCCCC=C,0.4318,0,0.86,0.44,-4.45,-2.43,0,0.4,0,0,0,0.08,0,0,0,0,-0.25,0,0,0,0,0.04,0,0.41,0.49,0,0,0,0.29,-1.92,0.41,0,0.89,0,0,2.26,0,0,0,25.51,-10.93,62.87,0,328.16,2,0,0,0,0.73,2.68,-40.36,0,0,0,1.83,25.51,0.42,0,0.85,0,26.71,4,-0.13,82.62,0,0,3.36,0.27,33.25,0.39,1.81,55.12,5.96,0.55,0,1.21,0,0.1,0,0,1.5,0.13,0.26,0.71,0,3.63,1.37,0,0,0,0,0,2.84,162.73,0,0,0,12.06,0,0,20.18,0,0,0,0.27,17.5,68.24,0,0.37,231.99,0.86,0,0,0,6.6,0,0,0,15.65,0,4.09,0,6.96,0,0,207.37,0,4.57,6.9,0,0,6.72,7.23,0,1,0,0,0,-0.01,3.25,0.82,0,-1.28,4.67,0,-1.92,1,0.08,7,0.92,-50.03,0,0,0,0,0,7,0,0.48,0.08,0,161.89,0,2.21,0.35,9.97,0,0,0,54,5.22,8.3,184.92,2.67,1.56,0.27,1.98,0.73,0,0.51,0,0,0,0,0,167.4,146.84,0,-0.02,1.58,-0.02,0,0,0,0,-12.51,0,1,-6.25,0.08,0,6,0.74,0.54,0,0.54,0,0,0.32,0,0,0,0,19,145.22,0.89,22,31.3,0,4,0.5,0,0.91,0,3.56,0.01,0,0,0,36.55,0,0,0,6.07,0,170.04,-0.01,0,0.02,1.69,0,31.3,0.38,0,0.31,0,6.98,3.82,0,27.65,2.23,1,0.77,1.04,29.23,0.09,0,6.73,0,2.45,0,0.74,0.03,20.42,0,3.23,2.52,0,0,-450.25,1,1.78,0,0.52,270.87,0,0,0,0,5.54,0,1.57,0,101.58,0,5.29,16.59,10.51,0,1.67,1.65,0,0,0,0.62,1.02,3.02,0,0,0,0,1.35,0,0,5049.74,72.73,406.35,0.87,43.11,0,0,0,0,0,0.29,0,0,6,1.47,35.25,26.05,0,7.09,0,0,0,0.83,0,0,12.59,0,0,25.51,0,0,0,0,0,642.62,0.88,0,9.85,0,1.02,5.08,0.06,0,4,0,0,0,3.29,0.16,5.22,0,31.3,-0.13,0,0,-0.01,-5,0,0,23.05,0,2.12,0.18,0.94,0,-0.29,-0.34,0.47,0,1.21,0,2.08,5.59,0,0.06,1.67,1.83,0.01,0,0.91,0,12.83,0,-0.13,-0.13,0,0,0,1.32,4.47,0,0,0,1.78,1,0,0.38,-26.9,791.27,4.94,0.13,-1.82,139.03,0,4.79,0,0,0.9,0.06,-0.22,1.12,3.5,3.24,0,-0.1,0,0,16.63,65.94,1.94,5,285715.82,0,3570.79,0.19,0,0.06,0,0,12.39,0,17.07,0.5,-0.02,3.64,-0.06,0,0.85,0.08,0,1.37,0.93,5.8,0,0,0,25.51,0,0,0,0,0,0,0,0,635.05,0,1.73,3,0,0.82,98.11,0.94,0,0,0,0,34.07,4.78,0,0,13.45,0,0,0,0.04,0.67,0,7.28,450.07,0,0,0,0,841.55,0,2.79,0.01,0.49,0,4.47,2.85,0,0,0.78,0.87,0.05,3.19,0.23,0,35,22,1.79,0.69,4.79,1.21,0.61,0,0.82,0.17,0,0.33,0,5.71,1.86,2.28,1.73,15.65,3,1.23,0,0.59,0,-0.14,1.09,0.08,0,0,0.5,0.5,0,0,0.17,2.24,0.21,-2.01,0,0,7,0.74,0,-0.02,0,0,0.82,0,0,0.06,2.87,0.08,564.97,15.65,0.06,1.57,3.48,4672.64,0,0.22,-0.31,0,0,2.95,0,1.49,0,0.76,0.93,0,43.67,6.93,0,41.55,0,0,0,0,3.22,0,0,0,0.5,7,0,1,7.31,0,0,0,5.64,3399.79,2.13,0,0,5.39,23.93,0,0,0,3.63,1.39,0,0.02,0,0,0.94,0,3.71,1.2,0,0.01,0,14.59,0.82,0,4.47,2.96,0,77.48,3476.41,26.72,0,0,0.29,6.12,3.14,2.38,5.72,0.1,0,0,62,14.54,1.67,4.25,0,0.18,0,0.01,3.35,12.93,175.14,0.01,0,0.13,0,0,1.37,150.08,0.02,0.63,0,3.65,0,0.88,0,0,0.01,0.22,25.51,34.37,7.06,1.1,3.51,7.67,0.13,531.8,0.9,0.02,0,0,0.11,36.55,1007.91,0,0,0,6.76,0,0.73,0,0.99,0,4.79,7.1,3.01,-3.36,0,0,1.19,1.06,0,0,0.15,1.52,0,0,1.26,16.63,-75.04,0,4.78,0,0,31.08,2.1,0.25,3.16,0,0.7,0.77,0,9.18,0.23,7.99,0,-0.03,0,0,0,0,2.45,0,10.79,0,7637.82,0,0,0,0.81,5,0,0,0,0.33,5,0.03,0.54,-0.14,6.91,0,0.21,0,2,0.29,0,0,0.18,36.55,0,16.86,0.5,2060.04,0,0,0.68,0.71,0,0.38,0,0,0,16.63,5.22,8.19,0,0.53,4,2.3,0,0,0,1.81,0.08,1.21,6.79,0.74,6.95,0,3.63,2,0,0.83,0.08,0.63,0,0,-0.1,4.47,0,36.55,1.37,3.41,2.58,0,0,9.29,0,0,0,20.38,1.01,0,10.16,1.61,0,0,0,0,0.04,0.36,-0.01,2.75,83.7,0,1.93,0,0,0,2.24,2.52,0,1.14,161.2,-0.3,572.47,0,0.49,0.22,0,0.13,0,0,9.08,6.88,0.01,20,0,0,0,0,0,31.3,0,0,1.68,1.53,-0.43,1.54,0,0,0,0,2.05,0,2.75,0,1008.68,0,0.5,0,-0.12,0,0.06,21.66,0,0.88,0,0,0,4.47,0.57,0.42,0.18,0.93,3.41,-0.25,0.38,7,19.08,15.65,15.65,0,0,1517,0,0,2.56,4.78,-57.73,25.51,0.7,2.61,0,0.69,5.15,73.83,0.44,0.21,0.4,0.55,0,0,3.24,0,0,2.4,48.77,0,50.03,6.99,0,0.55,11.28,0,0,0,9.29,40.31,1,-0.1,0,0,0,0,1.14,0,7.37,0.31,0,31.3,0,0,1.6,5.22,0,0,0,8.68,0,0,0,7.68,17.03,0,35.08,491.89,0,0.06,5005.2,0.79,20,0.94,0.67,5.99,0,0.21,0.82,0,0.03,0,0,1234.11,0,0,0,1.79,0,0.49,0,0,5.25,0,-0.12,-0.04,-9.13,0,0,0,2.74,1.2,5.22,0,0,0.53,1.48,0.86,0,0.23,11.79,2.21,0.22,2.52,-0.02,0,2000010.71,0.4,0,-0.15,12.79,0,186.5,0.4,0,0,0,0,0,0.72,0,0,0,0,0,0,0,0,1.5,4.55,6.1,822.54,0.7,-2,-0.43,0,5.53,1.85,0,0,0,7.12,-0.62,5.5,44.75,0,21.36,0.43,1035.08,0,0,0,2.31,1.5,0,0.21,0.33,0,0.39,0,0,1.89,0,0,0.29,-1.92,8.44,0,5635.13,0.48,4.02,0,0.86,0,0.02,0.89,0,0,0,-2.69,-0.25,0,21,0,31.3,0,475.64,0.33,4.75,14.71,29.83,79.27,0,0,0,3.47,0,0,-0.16,0,4.96,0,0.08,0.74,0.22,0.25,0,4.47,5.61,0,0,3.37,6,-0.1,0,3.77,0,0,0.91,0.58,0,0,26.72,0,0.01,0,0,0,3.63,4,0.86,6,0,-0.25,0,0.71,1.45,1.9,0.82,2.15,3.5,0,0.5,0.01,32.32,1.19,2.78,2.89,0,0.26,255,0,1.72,0.56,0.78,0.93,1,0,145.1,-0.45,0,19,0,0,2.89,598.2,1.87,1109.51,0,-6.73,0.17,0,0.89,0.04,0.74,0.42,40,0,1.21,1.16,0,7.94,-0.25,0,0,0,144.89,8.9,0,0.79,2.81,0,0.88,-0.16,0,0.89,0,0,0.58,277.4,-0.13,1.22,0,-100.06,0,0,0.93,0,0,43.21,16.88,0,0,1.52,0,0.48,0,3.63,0,0.11,4.29,1050.59,15.75,26.9,0,0,0,320.32,4,0,0.51,0,2.52,171.67,0,0,0,0,5.22,15.65,0,0.56,0,0.9,0,0,0,20.2,0,1.33,20.21,3.53,15.65,2.12,0,0.84,0,0,0,1.46,0,0,42.79,0.44,59.5,0,0,0,0,1.01,0.86,0,0,81.64,0.1,0,0,15.65,3.43,6,318.25,487.11,6.14,0.29,0,255.16,1.39,0,15.3,1.36,0.11,0,0,0,15.65,15.44,-53.81,1,0.08,0,0.53,0,3.81,0,67.97,0,0,0,28,0.84,0,156.53,-0.04,1.4,0,0.33,64,0.75,0,5.24,0,0,0.84,0.06,-0.58,0.09,36.55,0,-28.12,0,0,0.07,0,1,0.4,0,0,0,42.48,0,3.6,0,25.75,4.53,0,0,0,6.38,3,67.87,0,0,1.6,25.51,1.43,19.28,0.85,0,285715.82,0,0,13.61,1.5,0,0,7.4,4.68,3.18,4.7,0,0,0,0.13,0,0,15.65,0.43,0.5,0,1.5,56,0,19.32,6.35,0,0,1.2,7.61,0,0,1.09,0,2.52,1,0,0,0,0,-0.02,0,20.14,0,31.3,0,1.98,1024.07,0,0.57,531.45,0,0,0,0,3.84,0,0,0,0.21,0,0,0,43.21,207.99,0,0,-1.31,0.02,0,0,0.76,0,0,0,0.06,0,0,0,0.35,0,1.16,28,0,0.06,0,69.75,0.26,0,0,0,0,15.65,0.06,0,0.01,0,0,-1.09,8.2,6.76,0,0.43,87.53,168.32,0,0,0,2.72,9.11,49.86,3.96,1.5,3.69,0,0.49,0,-24.95,0,6.63,0.4,0,5,0,0,0,8.34,0,0,0,0.99,0,-0.27,0,1.21,1.22,0.72,-1.92,0,33.25,126.99,3.3,3.74,0,0.74,0,5.38,0,0,2721.21,0.01,0,0,36.55,15.65,0,0,1,1.01,1.39,4147.41,0,0.05,0,0,0.79,0,0,0.99,0.01,0.79,0,-0.11,0.53,8.28,0,0.23,0,0,19.36,-0.1,1,10.16,-0.1,0,1.4,0,127.56,0,4.53,1.47,1.78,19.78,5.68,0,0,0.43,80.71,0.25,0.14,0,0,0,1.23,0.02,0,1.95,2.22,4.78,0,-1.21,3.46,0.11,95.59,0,0.78,495.21,-0.02,0.71,0,0,0,2.52,1,-0.03,0.93,0,62.13,21.18,0,0.89,391.1,7.24,0,0,0,0,1.2,0,-24.95,7.1,0,0,0.79,0,1.27,1.69,359.55,21.18,0,0,8.32,20.07,0,4.57,0,1.21,2904.48,0,3728.01,0,0,0,8.1,0,15.09,0.03,0,31.3,1.05,0.41,0.01,0.01,0,0,3.66,0.9,0.05,3.63,0,0,0.79,0.57,0,0,0.7,0,0.92,2.45,31.3,0,0,0.18,5.37,1.19,4.32,1.62,7.04,-0.05,8.34,0.5,1.75,0.5,5.17,0,0,5.16,0.12,0,1.19,0.93,0.47,-1.92,13,0,0,0,0,0,1.31,0,0,-0.01,0,1.5,0,0,0,0,0.29,1.13,1,0,0.53,0.33,253.31,0.74,8.83,0,0,2.21,0,0.17,0,3.05,0.54,0,0,0.11,0,0,-0.01,0,25.01,0,0,0.58,0,4.92,0,0,8.2,0,0,0,0,0,0.96,67.65,2.01,2.79,0,6528.7,0.1,90.71,-0.02,17.1,47.5,31.3,0,0,14,0,0,0.5,0,0,1.67,0,1714.41,67.5,0.88,5.78,0,2.62,0,-1.92,0,0.54,0,0.06,44.68,0,0.3,0.29,31.3,0.77,0,0.07,-0.03,0,0,3.63,0.82,2.7,2.21,0,0,646.83,0,0,31.3,0,0,0,0,0,0,0,0,0,0,2000010.71,0,0,1.98,16.63,0,0,0,0.71,5.11,-1.55,166.04,0,0,3.65,1.98,0,0,0,0,1.02,0,5.46,2.19,2.06,51.75,0.29,1,0,0,0,0,0.08,-0.12,25.51,1.14,1.38,0.19,0,18.82,0,220.46,2,0,0,0,0,0.01,0.09,0,4.75,0.6,0,2.85,0.38,1.98,2.48,0,0,0.17,1.5,0,0,0.84,0,0,0.09,0,0,0,6,0.78,0,2.68,1.13,174.01,0.88,1.4,18.29,-242.13,0,0.33,0.54,0,2.61,323.09,1.37,12.21,0.44,0.88,1.95,15,165.54,0 +UMLKV0094,L,CIS-2-HEPTENE,C7H14,Olefin (alkene) with single C=C double bond,heptenes,6443-92-1,11611,CCCCC=CC,0.4456,0,0.86,0.55,-3.74,-2.43,0,0.4,0,0,0,0.08,0,0,0,0,-0.21,-0.07,0,0,0,0.04,0,0.5,0.59,0,0,0,0.33,-1.7,0.41,0,0.86,0,0,2.33,0,0,0,24.46,-9.11,62.87,-0.01,327.73,2,0,0,0,0.73,2.68,-40.36,0,0,0,1.83,24.46,0.42,0,0.85,0,21.8,4,-0.1,103.17,0,0,3.36,0.27,33.25,0.81,1.33,54.05,6.04,0.56,0,1.36,0,0.16,0,0,1.5,0.18,0.33,0.75,0,0,1.31,0,0,-1.82,0,0,2.8,159.78,0,0,0,12.59,0,0,20.3,0,0,0,0.48,13.55,69.09,0,0.48,251.53,0.86,0,0,0,6.6,0,0,0,15.16,0,4.18,-0.04,6.97,0,0,207.37,0,4.55,6.9,0,0,6.72,7.16,0,2,0,0,0,-0.01,3.29,0.92,0,-0.94,4.67,0,-1.7,1,0.08,7,0.92,-50.03,0,0,0,0,0,7,0,0.47,0.08,0,161.89,0,2.21,0.35,10.42,0,0,0,54,3.93,8.32,184.92,4,1.56,0.27,2,0.75,0,0.51,0,0,0,0,0,165.94,146.84,0,-0.02,1.5,-0.02,0,0,0,0,-10.42,0,2,-5,0.08,0,9,0.75,0.56,0,0.56,0,0,0.44,0,-0.05,0,0,19,145.22,0.86,19.67,30.31,0,4,0.5,0,0.91,0,3.66,0.01,0,0,0,27.54,0,0,0,5,0,168.52,0,0,0.41,1.19,0,30.31,0,0,0.24,0,6.92,3.11,0,27.65,2.23,0,0.79,0.9,32.22,0.28,0,6.73,0,2.14,0,0.76,0.03,18.35,0,3.65,2.32,0,0,-375.21,2,1.8,0,0.3,250.72,0,0,0,0,5.54,0,1.55,0,104.55,0,3.31,17.88,9.27,0,1.68,1.66,0,0,0,0.63,1.02,3.03,0,0,0,0,1.34,0,0,5049.74,76.73,431.26,0.87,42.44,0,0,0,0,0,0.54,0,0,6,1.14,28.9,26.05,0,7.08,0,0,0,0.84,0,0,12.59,0,0,24.46,0,0,0,0,0,648.13,0.95,0,11.11,0,1.07,5.11,0.09,0,3,0,0,0,2.67,0.24,3.93,0,30.31,-0.1,0,0,-0.01,-5,0,0,23.11,0,2.14,0.18,0.96,0,-0.29,-0.34,0.45,0,1.21,0,2.08,7.22,0,0.09,1.4,1.83,0.01,0,0.77,0,12.83,0,-0.1,-0.1,0,0,0,1.34,4.33,0,0,0,1.71,1,0,0,-26.9,968.17,4.95,0.13,-1.82,136.71,0,4.88,0,0,0.87,0.09,-0.22,1.15,3.5,3.37,0,-0.1,0,0,16.63,64.54,1.88,5,285715.82,0,3538.99,0,0,0.09,0,0,10.23,-75.04,17.11,0.68,-0.02,5.47,-0.05,0,0.85,0.09,0,1.31,0.93,1.94,0,0,0,24.46,0,0.01,0,0,0,0,0,0,633.24,0,3.1,3,0,0.82,98.11,0.93,0,0,0,0,34.07,4.87,0,0,13.45,0,0,0,0.02,0.5,0,7.28,450.07,0,0,0,0,827.41,0,2.58,0.02,0.48,0,4.33,2.27,0,0,0.78,0.83,-0.01,3.17,0.26,0,31.5,22,1.79,0.54,4.88,1.21,0.61,0,0.92,0.15,0,0.31,0,6.79,1.79,2.35,1.81,15.16,3,1.38,0,0.62,0,-0.42,0.67,0.08,0,0,0.53,0.9,0,0,0.17,2.18,0.21,-1.68,0,0,7,0.83,0,-0.02,0,0,0.92,0,0,0.08,3.25,0.5,564.97,15.16,0.09,1.66,3.5,4495.74,0,0.24,-0.18,0,0,2.93,0,1.46,0,0.77,0.74,0,49.44,6.93,0,41.17,0,0,0,0,3.21,0,0,0,0.5,7,0,1,7.33,0,0,0,5.45,3399.79,2.06,0,0,5.52,24,0,0,0,4.49,1.61,-1.12,0.1,0,0,0.94,0,3.71,1.23,0,0.01,0,14.31,1.11,0,4.33,4.48,0,83,3476.41,26.72,0,0,0.29,6.01,3.14,1.83,5.72,0.12,0,0,62.25,12.81,1.5,5.06,0,0.16,0,0.05,3.03,9.98,181,0.01,0,0.23,0,0,1.31,225.13,0.02,0.21,-0.04,3.58,0,0.95,0,0,0.01,0.22,25.9,34.44,7.57,1.1,3.53,8.01,0.11,553.17,0.89,0.06,0,0,0.11,27.54,996.82,0,0,0,6.76,0,0.75,0,0.93,0,4.88,7.56,3.43,-2.69,0,0,1.26,0.99,0,0,0.64,1.52,0,0,1.14,16.63,-75.04,0,4.87,0,0,31.08,2.1,0.16,3.21,0,0.7,0.78,0,10.27,0.36,7.99,0,-0.02,0,0,0,0,4.07,0,10.79,0,7114.86,0,0,-75.04,0.84,5,0,0,0,0.31,4,0.03,0.56,-0.16,6.93,0,0.22,0,2,0.29,0,0,0.18,27.54,0,19.78,0.5,2582.99,0,0,0.68,0.67,0,0.33,0,0,0,16.63,3.93,7.7,0,0.55,4,2.16,0,0,0,1.69,0.01,1.21,6.8,0.77,6.96,-2.08,2.21,2,0,0.83,0.06,0.21,0,0,-0.1,4.33,0,27.54,1.31,3.41,2.36,0,0,10.45,0,0,0,22.6,0.96,0,10.16,1.79,0,0,0,0,0.06,0.34,0,2.7,86.66,0,1.43,0,0,0,2.26,2.32,0,1.1,161.2,-0.25,575.97,0,0.91,0.21,0,0.13,0,0,9.05,6.88,0.01,21,-1.92,-3.57,0,0,0,30.31,0,0,2.81,1.53,-0.14,1.43,0,0,0,0,2.11,0,2.35,0,986.04,0,0.5,0,-0.12,0,0.34,21.66,0,0.95,-0.34,0,0,4.33,0.57,0.42,0.18,0.95,3.41,-0.21,0,7,19.08,15.16,15.16,0,0,1487.8,0,0,2.56,4.87,-51.22,25.51,0.7,2.62,0,0.74,5.31,73.61,0.43,0.21,0.4,0.56,0,0,3.23,0,0,2.02,48.77,0,50.03,6.99,0,0.57,10.7,0,0,0,9.39,60.47,1,-0.1,0,0,-0.07,0,1.65,0,7.37,0.24,0,30.31,0,0,1.61,3.93,0,0,0,10.68,-0.01,0,-0.01,7.68,17.7,0,33.74,487.8,0,0.06,4921.54,0.83,20,0.94,1.01,5.92,0,0.2,0.92,0,0.03,0,0,1226.14,0,0,0,1.95,0,0.48,0,0,5.82,0,-0.12,-0.06,-7.64,0,0,0,2.5,2.25,3.93,0,0,0.31,1.38,0.86,0,0.21,11.89,2.07,0.22,2.32,-0.02,0,2000010.71,0.42,0,-0.12,12.7,0,279.75,0.41,0,0,0,0,0,1.39,0,0,0,0,0,0,0,0,1.5,5.17,9.14,826.11,1.01,-2,-0.23,0,5.53,1.79,0,0,0,7.67,-0.37,5.23,43.5,0,23.79,0.43,1035.08,0,0,0,2.29,1.5,0,0.21,0.34,0,0.49,0,-0.04,1.89,0,0,0.29,-1.7,9.06,0,5666.93,0.57,3.25,0,0.87,0,0.02,0.86,0,0,0,-2.69,-0.21,0,21,0,30.31,0,476.04,0.33,4.75,13.11,26.39,78.12,0,0,0,3.47,0,0,-0.06,-0.01,5,0,0.08,0.77,0.09,0.24,0,4.33,4.32,0,0,5.59,6,-0.1,0,3.78,0,0,0.91,0.6,0,0,26.72,0,0.01,0,0,0,0,3,0.86,6,0,-0.21,0,0.71,1.5,1.75,0.92,3.33,3.5,0,0.5,0.01,32.32,0.98,2.74,2.9,0,0.24,250.09,0,1.73,0.76,0.82,0.95,2,0,145.5,-0.45,0,19,0,0,2.96,600.12,1.75,1664.26,0,-5.6,0.23,0,0.86,0.05,0.83,0.42,36.75,0,1.21,1.02,0,6.13,-0.21,0,0,-40.36,144.89,6.87,0,0.83,2.5,0,0.95,-0.01,0,0.95,0,0,0.53,276.76,-0.1,0.97,0,-100.06,0,0,0.95,0,0,41.34,13.55,0,0,1.77,0,0.47,0,0,-0.07,0.11,3.43,1050.59,16.07,26.9,0,0,-40.36,299.77,3,0,0.57,0,2.32,172.2,0,0,0,0,3.93,15.16,-0.01,0.6,0,0.94,0,0,0,22.29,0,1.32,20.21,3.55,15.16,2.11,0,0.85,0,0,0,1.37,0,0,35.11,0.44,55,-1.82,0,0,0,1.07,0.86,0,0,85.62,0.12,0,0,15.16,3.43,6,312.68,488.9,6.14,0.3,0,254.76,1.39,0,15.3,1.38,0.04,0,0,0,15.16,16.72,-53.81,2,0.08,0,0.56,0,3.81,0,70.73,0,0,0,27.69,0.84,0,157.41,-0.03,1.62,0,0.63,67.62,0.93,0,8.13,0,-0.04,0.88,0.04,-0.63,0.12,27.54,0,-25.04,0,0,0.14,0,1,0.41,0,0,0,35,0,3.58,0,25.75,5.48,0,0,0,7.09,3,76.73,0,0,1.6,24.46,1.65,19.28,0.85,0,285715.82,0,0,14.59,2.51,0,0,7.63,4.68,3.23,4.7,0,0,0,0.18,0,0,15.16,0.49,0.5,-0.09,1.43,56,0,19.32,6.3,0,0,2.55,7.3,0,0,1.13,0,2.32,1,0,0,0,0,-0.02,0,18.07,0,30.31,0,4.32,1024.07,0,0.57,533.87,0,0,0,0,3.84,0,0,0,0.22,0,0,0,41.21,207.99,0,0,-0.54,0.02,0,0,0.48,0,0,0,0.17,0,0,0,0.26,0,0.74,28,0,0.09,0,65.5,0.53,0,0,-0.04,0,15.16,0.06,0,0.01,0,0,-1.16,8.05,7.03,0,0.39,86.58,168.32,0,0,0,2.51,10.24,49.32,3.91,1.5,3.69,0,0.62,0,-24.95,0,6.8,0.49,0,5,0,0,0,8.17,0,0,0,0.98,0,-0.3,0,1.21,1.08,0.71,-1.7,0,33.25,126.99,3.27,6.09,0,0.79,0,5.24,0,0,2721.21,0.01,0,0,27.54,15.16,0,0,1,1.02,1.41,4147.41,0,0.04,0,0,0.79,0,0,0.97,-0.03,1.13,0,-0.04,0.55,8.85,0,0.23,0,-0.07,19.49,0.02,0,10.16,-0.1,0,1.62,0,118.69,0,4.57,1.51,1.88,19.84,5.68,0,0,0.43,121.07,0.24,0.14,0,0,0,1.23,0.03,0,3.05,2.27,5.5,0,-1.21,3.65,0.11,100.97,0,1,479.43,-0.02,0.63,0,0,0,2.32,2,-0.02,0.95,0,58.03,17.48,0,0.86,393.64,7.24,0,0,0,0,1.18,0,-24.95,7.18,0,0,1.7,0,1.28,1.19,370.21,17.48,0,0,8.9,22.23,0,4.57,0,1.21,2904.48,0,3634.76,0,0,0,8.11,0,14.98,-0.01,0,30.31,1.05,0.4,0,0.03,0,0,3.85,0.89,0.17,2.21,0,0,0.93,0.56,0,0,0.74,0,0.92,2.14,30.31,0,0,0.18,4.13,1.16,4.32,1.62,7.54,-0.04,8.87,0.5,1.65,0.5,3.9,0,0,4.94,0.12,0,1.26,0.95,0.57,-1.7,12.5,0,0,0,0,0,2.42,0,0,-0.01,0,1.47,0,0,0,0,0.58,0.98,0,0,0.64,0.33,264.4,0.75,8.82,0,0,1.21,0,0.18,0,3.03,0.57,0,0,0.18,0,0,-0.06,0,25.01,0,0,0.7,0,4.92,0,0,8.05,0,0,0,-0.34,0,0.96,81.79,1.4,2.73,0,5973.94,0.09,90.71,-0.02,19.78,45,30.31,0,0,14,0,0,0.5,0,0,1.75,0,1798.07,66.75,0.88,5.73,0,2.19,0,-1.7,0,0.56,0,0.37,43.22,0,0.3,-0.05,30.31,1.31,0,0.07,-0.03,0,0,3.64,0.86,2.65,4.28,0,0,643.78,-0.07,0,30.31,0,0,0,0,0,0,0,0,0,0,2000010.71,0,0,2.11,16.63,0,0,0,0.71,5.28,-1.19,165.46,0,0,3.69,2.21,0,0,0,0,1.02,0,5.41,2.21,2.06,51.75,0.29,1,-0.02,0,0,0,0.07,-0.1,24.46,1.22,0.66,0.1,0,17.7,0,211,2,0,0,0,0,0.01,0.1,0,4.75,0.6,0,2.81,0.33,2.11,2.49,0,0,0.17,1.5,0,0,0.82,0,0,0.09,0,0,0,6,0.78,0,2.64,1,173.86,1.15,1.43,19.24,-201.78,0,0.31,0.49,0,2.26,334.64,1.31,12.11,1.05,0.95,2.08,15,165.54,0 +UMLKV0095,L,CIS-3-HEPTENE,C7H14,Olefin (alkene) with single C=C double bond,heptenes,2097503,11612,CCCC=CCC,0.4486,0,1.03,0.44,-0.75,-2.43,0,0.4,0,0,0,0.09,0,0,0,0,-0.21,-0.06,0,0,0,0.04,0,0.39,0.52,0,0,0,0.33,-2.18,0.41,0,0.71,0,0,2.43,0,0,0,23.75,-9.11,62.87,-0.01,327.7,2,0,0,0,0.73,2.68,0,0,0,0,1.82,23.75,0.42,0,0.83,0,25.43,4,0,123.33,0,0,3.34,0.27,33.25,0.79,3.67,50.79,6.18,0.58,0,1.43,0,0.16,0,0,1.5,0.14,0.45,0.82,0,0,1.31,0,0,-1.82,0,0,2.88,132.69,0,0,0,11.61,0,0,20.21,0,0,0,1.33,16.9,55.12,0,0.49,278.2,1.03,0,0,0,6.6,0,0,0,14.96,0,4.27,-0.05,6.96,0,0,207.37,0,4.88,6.9,0,0,6.72,6.66,0,2,0,0,-0.11,0,2.62,0.89,0,-0.82,4.67,0,-2.18,1,0.08,7,0.92,25.01,0,0,0,0,0,7,0,0.45,0.09,0,161.89,0,2.19,0.35,10.91,0,0,0,54,3.95,8.34,184.92,4,1.56,0.27,2.03,0.74,0,0.51,0,0,0,0,0,165.18,146.84,0,0.01,1.5,-0.02,0,0,0,0,-10.42,0,2,0,0.08,0,9,0.6,0.56,0,0.61,0,0,0.44,0,-0.06,0,0,19,145.22,0.71,18.89,29.92,0,4,0.5,0,0.91,0,3.71,0.01,0,0,0,27.62,0,0,0,4.72,0,169.25,-0.08,-0.11,0.06,1.6,0,29.92,0,0,0.32,0,6.9,3.63,0,27.65,2.23,0,0.79,0.89,32.39,0.29,0,6.73,0,2.33,0,0.91,0.03,11.27,0,3.23,2.32,0,0,-375.21,2,1.84,0,0.26,230.16,0,0,0,0,5.54,0,1.55,0,102.61,0,3.31,19.08,8.45,0,1.69,1.66,0,0,0,0.62,1.02,3.06,0,0,0,0,1.27,0,0,4463.19,72.73,444.62,0.94,42.44,0,0,0,0,0,1.32,0,0,6,1.02,26.3,25.39,0,7.08,0,0,0,0.83,0,0,12.59,0,0,23.75,0,0,0,0,0,616.15,0.97,0,11.81,0,0.03,5.13,0.04,0,3,0,0,0,3.69,0,3.95,0,29.92,0,0,0,0,-5,0,0,23.11,0,2.13,0.18,0.94,0,-0.29,0,0.48,0,1.21,0,2.08,8.12,0,0.04,1.33,1.83,0.01,0,0.75,0,12.83,0,0,0,0,0,0,1.4,4.27,0,0,0,1.67,1,0,0,13.45,1061.42,4.93,0.13,0,136.71,0,4.93,0,0,0.9,0.04,0.11,1.08,3.5,2.99,0,-0.1,0,0,16.63,58.97,2.96,5,285715.82,0,4061.95,0,0,0.04,0,0,9.07,-75.04,13.95,0,0.01,5.47,-0.05,0,0.83,0.08,0,1.31,0.9,1.2,0,0,0,23.75,0,0,0,0,0,0,0,0,592.49,0,2.47,3,0,0.78,98.11,0.82,0,0,0,0,34.07,4.92,0,0,13.45,0,0,0,0.02,0.5,0,7.28,458.11,0,0,0,0,816.32,0,4.02,0.04,0.52,0,4.27,2.34,0,0,0.75,1.59,0.08,3.14,0.19,0,34,22,1.79,0.49,4.92,1.21,0.61,0,0.89,0.16,0,0.3,0,10.98,1.79,2.32,1.76,14.96,3,1.32,0,0.6,0,0.07,1.89,0.08,0,0,0.51,2,0,0,0.17,2.16,0.21,-1.68,0,0,7,0.74,0,-0.02,0,0,0.89,0,0,0.14,3.89,1.88,564.97,14.96,0.04,1.6,3.51,4412.09,0,0.27,-0.16,0,0,2.95,0,0.2,0,0.74,0.93,0,63.09,6.97,0,40.29,0,0,0,0,3.18,0,0,0,0.5,7,0,1,7.33,0,0,0,4.71,3399.79,1.96,0,0,5.5,24.08,-0.1,0,0,4.44,1.61,-1.22,0.31,0,0,0.94,0,3.71,1.29,0,0.01,0,16.37,0,0,4.27,8.42,0,87.63,3476.41,26.72,0,0,0.29,6.02,3.14,5.08,5.72,0.12,0,0,63,9.39,1.42,6.18,0,0.15,0,-0.05,3.01,8.7,105.95,0.01,0,1.19,0,0,1.31,225.13,0.03,0.24,-0.05,3.36,0,0.97,0,0,0.01,0.22,26.02,34.46,7.26,1.1,3.54,7.77,0.08,507.44,0.87,0.18,0,0,0.11,27.62,996.82,0,0,0,6.76,0,0.75,0,0.92,0,4.92,7.23,4.14,0,0,0,1.18,0.98,0,0,0.25,1.56,0,0,1.13,16.63,0,0,4.92,0,0,31.08,2.1,0.16,3.21,0,0.7,0.75,0,10.95,0.62,7.99,0,-0.03,-0.02,0,0,0,2.99,0,10.79,0,7146.65,0,0,-75.04,0.82,5,0,0,0,0.3,5,0.03,0.56,-0.14,6.92,0,0.23,0,2,0.29,0,0,0.18,27.62,0,17.26,0.51,3137.75,0,0,0.68,0.66,0,0.31,0,0,0,16.63,3.95,7.62,0,0.61,4,2.27,0,0,0,2,0.02,1.21,6.49,0.68,6.97,-2.27,2.24,2,0,0.83,0.06,0.24,0,0,-0.1,4.27,0,27.62,1.31,3.41,2.34,0,0,11.14,0,0,0,23.69,0.86,0,10.16,1.95,0,0,0,0,0,0.33,0,2.74,75.38,0,3.95,0,0,0,2.25,2.32,0,1.77,161.2,-0.25,579.82,0,1.5,0.2,0,0.13,0,0,8.49,6.85,0,24,-1.68,-3.13,0,-0.11,0,29.92,0,0,2.44,1.57,-0.14,1.42,0,0,0,0,2.07,0,3.14,0,976.12,0,0.5,0,-0.2,0,1.23,21.66,0,0.97,-0.34,0,0,4.27,0.57,0.42,0.2,0.9,3.41,-0.21,0,7,19.08,14.96,14.96,0,0,1398.04,0,0,2.56,4.92,-13.61,25.51,0.7,2.62,0,0.81,4.97,73.59,0.43,0.21,0.4,0.64,0,0,3.21,0,0,1.96,48.77,0,50.03,6.99,0,0.65,9.08,0,0,0,9.42,60.47,1,-0.1,0,0,-0.06,0,2.88,0,7.37,0.32,0,29.92,0,0,1.61,3.95,0,0,-0.11,12.02,0,-0.02,-0.01,7.68,19.7,0,31.74,532.15,0,0.06,4921.54,0.79,20,0.94,1.01,5.81,0,0.23,0.89,0,0.03,0,0,1155.66,0,0,0,2.08,0,0.48,0,0,6.46,0,-0.12,0.04,-2.19,-0.67,0,0,2.48,1.91,3.95,0,0,0.83,2.36,1.03,0,0.21,11.89,2.16,0.22,2.32,0.01,0,2000010.71,0.41,0,0,17.33,0,279.75,0.46,0,0,0,0,0,3.1,0,-150.08,0,0,0,0,0,0,1.5,7.93,9.14,806.73,1.76,-2,-0.12,0,5.53,1.77,0,0,0,7.37,-0.62,3.1,43.25,0,24.94,0.43,1035.08,0,0,0,2.28,1.5,0,0.21,0.38,0,0.38,0,-0.05,1.88,0,0,0.29,-2.18,8.9,0,5666.93,0.51,2.21,0,0.88,0,0.02,0.71,0,0,0,-2.69,-0.21,0,21,0,29.92,0,476.76,0.31,4.75,9.77,25.22,45.35,0,0,0,3.47,0,0,-0.1,0,5.06,0,0.08,0.68,0.24,0.24,0,4.27,4.45,0,0,7.55,6,-0.1,0,3.83,0,0,0.91,0.68,0,0,26.72,0,0.01,0,0,0,0,3,1.03,6,0,-0.21,0,0.71,1.55,1.75,0.89,6.41,3.5,0,0.5,0.01,32.32,1.29,2.78,2.89,-2.99,0.09,235,0,1.75,0,0.84,0.9,2,0,166.06,-0.45,0,19,0,0,2.91,600.57,0.41,1664.26,0,-5.6,0.23,0,0.71,0.07,0.74,0.41,36.75,0,1.21,1.41,0,5.37,-0.21,0,0,-40.36,144.89,6.01,0,0.79,0.79,0,0.97,-0.02,0,0.94,0,0,0.58,276.73,0,0.69,0,-100.06,0,0,0.9,0,0,33.47,15.14,0,0,1.63,-80.71,0.45,0,0,-0.06,0.11,2.48,1050.59,14.93,26.9,0,0,-40.36,299.37,3,0,0.66,0,2.32,174.32,0,0,0,0,3.95,14.96,-0.01,0.54,0,0.96,0,0,0,23.33,0,1.3,20.21,3.55,14.96,2.11,0,0.83,0,0,0,1.41,0,0,33.17,0.44,51.75,-1.82,0,0,0,1.04,1.03,0,0,82.29,0.12,0,0,14.96,3.42,6,312.46,341.79,6.14,0.33,0,254.76,1.38,0,15.3,1.36,0.06,0,0,0,14.96,17.52,-53.81,2,0.09,0,0.61,0,3.81,0,62.73,0,0,0,27.69,0.8,0,157.41,-0.02,1.49,0,0.61,65.95,0.97,0,11.34,0,-0.05,1.05,0.04,0.31,0,27.62,0,-4.65,0,0,0.52,0,1,0.43,0,0,0,33.07,0,3.59,0,25.75,6.57,0,0,0,7.74,3,67.87,0,0,1.61,23.75,1.52,19.28,0.83,0,285715.82,0,0,15.28,2.3,0,0,7.38,4.66,3.21,4.7,0,0,0,0.31,0,0,14.96,0.6,0.5,-0.08,1.44,56,0,19.32,5.84,0,0,3.23,7.23,0,0,1.11,0,2.32,1,0,-0.02,0,0,0.01,0,17.39,0,29.92,0,4.45,1024.07,0,0.57,533.93,0,0,0,0,3.84,0,0,0,0.23,0,0,0,40.54,188.23,0,0,-0.34,-0.42,0,0,1.29,0,0,0,0.17,0,0,0,0.26,0,1.16,28,0,0.04,0,67.25,0.54,0,0,-0.05,0,14.96,0.08,0,0.01,0,0,0.58,7.56,6.66,0,0.4,94.88,165.3,0,0,0,2.9,10.93,45.73,3.81,1.5,3.69,0,0.62,0,-24.95,0,6.41,0.38,0,5,0,0,0,7.68,0,0,0,1.05,0,-0.25,0,1.21,1.1,0.67,-2.18,0,33.25,126.99,3.22,8.3,0,0.84,0,4.57,0,0,2711.61,0.01,0,0,27.62,14.96,0,0,1,1.04,1.59,4147.41,0,0.04,0,0,0.79,0,0,0.99,0,1.97,0,-0.02,0.54,8.67,0,0.23,0,-0.06,18.06,-0.44,0,10.16,-0.1,0,1.49,0,31.79,0,4.7,1.59,1.83,19.84,5.68,0,0,0.43,121.07,0.21,0.14,0,-0.01,0,1.23,0.02,0,5.91,2.24,8.55,0,0.61,3.46,0.11,104.78,0,1.05,408.52,-0.01,0.61,0,0,0,2.32,2,0,0.9,0,10.87,16.51,0,0.71,393.73,7.24,0,0,0,0,1.18,0,-24.95,7.04,0,0,2.05,0,1.27,1.6,310,16.51,0,0,8.72,23.3,0,4.57,0,1.21,2904.48,0,3457.86,0,0,0,8.11,0,14.98,-0.02,0,29.92,1.05,0.41,0.01,1.04,0,0,3.93,0.85,0.55,2.24,0,0,0.8,0.56,0,0,0.81,0,0.92,2.33,29.92,0,0,0.18,3.59,1.01,4.32,1.62,7.23,-0.04,8.68,0.5,1.64,0.5,3.7,0,0,4.91,0.12,0,1.18,0.9,0.51,-2.18,12.5,0,0,0,0,0,2.03,0,0,-0.01,0,1.52,0,0,0,0,0.58,0.63,0,0,0.56,0.39,278.54,0.6,8.82,-0.13,0,1.01,0,0.18,0,3.05,0.63,0,0,0.12,0,0,0.01,0,25.01,0,0,0.71,0,4.92,0,0,7.56,0,0,0,-0.34,0,0.96,84.84,0.76,2.72,0,5450.99,0.09,100.43,0.01,18.54,40.5,29.92,0,-3.64,14,0,0,0.5,0,0,1.7,0,1974.97,66.66,0.86,5.72,0,1.94,0,-2.18,0,0.63,0,1.36,41.22,0,0.3,0.29,29.92,1.25,0,0.08,0.01,0,0,3.64,1.17,2.7,4.35,0,0,629.64,-0.06,0,29.92,0,0,0,0,0,0,0,0,0,0,2000010.71,0,0,2.21,16.63,0,0,0,0.71,5.28,-1.51,166.2,-5.56,0,3.71,2.24,0,0,0,0,1.02,0,5.4,2.2,2.06,51.75,0.29,1,-0.01,0,0,0,0.07,-0.04,23.75,1.26,0.58,0.09,0,19.07,-0.11,146.3,2,0,0,0,0,0.01,0.15,0,4.75,0.6,0,2.87,0.31,2.21,2.48,0,0,0.13,1.5,0,0,0.77,0,0,0.09,0,0,0,6,0.75,0,2.64,0.98,173.86,1.18,1.48,18.98,-201.78,0,0.26,0.45,0,2.99,326.78,1.31,12.11,1.2,0.97,2.08,16.97,165.54,0 +UMLKV0096,L,1-OCTENE,C8H16,Olefin (alkene) with single C=C double bond,Olefins,111-66-0,8125,CCCCCCC=C,0.5681,0,0.88,0.39,-3.28,-2.43,0,0.08,0,0,0,0.16,0,0,0,0,-0.25,0,0,0,0,0.04,0,0.36,0.5,0,0,0,0.35,-2.32,0.4,0,0.82,7.7,0,2.54,0,0,0,33.74,-12.76,66.91,0,328.22,2,0,0,0,0.87,3.07,0,0,0,0,1.85,33.74,0.42,0,0.78,0,32.17,5,0,145.1,0,0,3.43,0.19,43.67,0.33,4.13,52.22,5.76,0.66,0,1.19,0,0.05,0,0,1.5,0.33,0.87,1.43,0,3.66,1.39,0,0,0,0,0,3,188.36,0,0,0,15,0,0,20.22,0,0,0,0.78,20.46,77.63,0,0.16,278.8,0.88,0,0,0,7.96,0,0,0,20.82,0,4.79,0,6.97,0,0,208.71,0,4.49,7.13,0,0,6.88,6.28,0.11,1,0.9,0,0,-0.01,3.23,0.86,0,-1.35,4.67,0,-2.32,1,0.08,8,0.92,-50.03,0,0,0,0,0,8,239.39,0.45,0.16,0,161.89,0,2.23,0.48,15.09,0,0.07,0.02,74,4.07,8.84,171.67,8.68,1.61,1.04,2.13,0.88,0,0.51,0,0,0,0,0,166.83,167.82,0,-0.02,1.53,-0.02,0,0,0,0.9,-12.51,0,1,0,0.91,0,20,0.71,1.28,0,0.54,0,0.9,-0.47,0,0,0,0,22,145.11,0.82,23.9,41.64,51.74,4.5,0.43,0,1.06,0,3.78,0.01,0,0,0,32.53,0,0,0,6.92,0,168.32,0,0,0.02,1.78,0,41.64,0.38,0,0.31,0,7.96,4.02,0,31.6,2.34,1,0.83,1.28,32.14,2.07,0,6.73,0,1.72,7.7,0.8,0.02,18.7,0,3.35,2.79,0,0,-525.3,1,1.95,0,-0.17,333.76,0,0,0,0,6.24,0,1.79,0,103.26,0,5.49,17.57,9.13,0,1.72,1.67,0,0,0,0.62,5.64,3.52,0,0.01,0,0,1.38,0,0,6528.7,84.53,407.49,0.9,50.8,0,0,0,0,0,0.47,0,0,7,2.26,45.54,35.08,0,7.09,0,0,0,0.99,0,0,14.39,0,0,33.74,0,0,0,0,0,808.88,0.9,0,14.89,0,0.81,5.1,0.05,0,5,0,0,0,4.35,0,4.07,0,41.64,0,0.9,0,0,-4.35,0,0,24.75,0,2.37,0.25,0.95,0,-0.31,0,0.48,0,0.58,0,2.2,9.89,0,0.05,1.67,1.85,0.01,0,1.15,0,14.83,0,0,0,0,0,0,1.53,5.2,0,0,0,2.14,1.67,0,0.38,-26.9,1714.41,4.72,0.11,0,140.92,0,5.68,0,0,1.04,0.05,-0.22,1.1,3.66,3.14,0,-0.09,0,0,21.84,81.64,3.35,6,4.09,0,5049.74,1.46,0,0.05,0,0,11.06,0,17.88,0,-0.02,-1.82,-0.06,0,0.79,0.07,0,1.39,0.86,5,0,0,0,33.74,0,0,0,0,0,0,0,0,730.14,0,1.62,4,0,0.72,112.13,0.63,0,0,0,0,38.69,5.67,0,0,-3.36,0,0,0,0.19,0.71,0,7.49,646.83,0,0,0,0,1038.31,0,4.56,0.01,0.5,0,5.2,2.59,0,0,0.68,1.18,0,3.26,0.18,0,47.5,26,1.81,1.29,5.67,1.33,-0.15,0,0.86,0.16,0,0.32,0,8.84,1.81,2.52,1.99,20.82,4,1.25,0,0.75,0,-0.1,2.28,0.07,0,0,0.66,0.79,0,0,0.14,2.17,0.2,-2.35,0,0,8,0.73,0,-0.02,0,0,0.86,0,0,0.05,6.75,2.7,645.69,20.82,0.05,1.85,3.5,5679.44,0,0.29,-0.31,0,0,3.09,0,1.32,0,0.67,1.06,0,115.7,6.95,0,39.42,0,0,0,0,3.29,0,0,0,-0.13,8,0,0.75,7.68,0,0,0,12.06,3885.48,2.05,0,0,6.68,26.3,-0.02,0,0,4.42,1.61,0,0.3,0,0,0.37,0,3.89,1.43,0,0.01,0,17.2,0,0,5.2,4.11,0,78.61,3973.04,34.97,0,0,0.29,6.77,3.3,5.74,5.93,0.17,2.44,0,71.25,6.31,1.58,7.6,0,0.18,0,0.01,4.26,16.44,173.68,0.01,0,0.63,0,0,1.39,-75.04,0.03,0.66,0,5.46,0,0.9,0,0,0.01,0.22,25.5,32.87,7,1.39,3.53,8.29,0.02,540.3,0.83,0.14,0,0,-0.03,32.53,1201.62,0,0,0,7.02,0,0.73,0,0.93,0,5.67,7.03,3.59,0,0,0,1.19,1.27,0,0,-0.14,1.49,0,0,1.43,21.84,0,0,5.67,0,0,65.94,2.12,0.23,3.66,0,0.7,0.68,0,14.17,0.21,8.28,0,-0.02,0,0,0,0,2.81,0,12.33,0,9116.77,0.04,0,0,0.87,6,0,0,0,0.32,6,0.03,0.08,-0.14,6.93,0,0.21,0,2,0.29,0,0,0.13,32.53,0,16.51,0.5,3570.79,0,0,0.85,0.84,0,0.38,0,0,0,21.84,4.07,7.48,0,0.53,5,2.78,0,0,0,2.32,0.27,1.21,7.43,0.68,6.95,0,3.66,2,0,0.86,0.51,0.66,0,0,-0.09,5.2,0,32.53,1.39,3.91,3.22,0,0,14.25,0,0,0,28.24,1.26,0,2.79,1.79,0,0,0,0,0,0.36,-0.01,2.91,94.7,0,4.45,0,0,0,2.47,2.79,0,1.35,184.23,-0.3,691.93,0,1.01,0.25,0,0.13,0,0,9.36,6.91,0,35,0,0,0,0,0,41.64,0,0,2.12,1.49,-0.46,1.75,0,0,0,0,2.27,0,3.57,0,952.59,0,0.5,0,-0.1,0,1.65,24.75,0,0.9,0,1,0,5.2,0.56,0.42,0.16,0.94,3.91,-0.25,0.38,8,21.8,20.82,20.82,0,0,1304.13,0,0,2.71,5.67,-47.39,29.16,0.7,2.79,0,1.42,5.08,74.98,0.44,0.2,1.13,0.5,0,0,3.32,0,0,1.95,48.77,0,50.03,6.99,0,0.51,11.66,0,0,0,10.68,82.62,2,-0.09,0,0,0,0,0.94,0,7.65,0.31,0,41.64,0,0,1.62,4.07,0,0,0,17.03,0,0,0,7.68,26.05,0,44.1,487.63,0,0.06,5918.74,0.77,23,1.54,-0.34,5.68,0,0.33,0.86,0,0.02,0,0,1055.82,0,0,0,1.95,0,0.55,0,0,9.56,0,-0.11,0.03,-7.04,0,0,0,3.44,1.11,4.07,0,0,1.06,2.44,0.88,0,0.2,11.79,2.23,0.22,2.79,-0.02,0,32.72,0.61,0,0,18.69,0,791.27,0.36,0,0,0,0,0,1.6,0,0,0,0,0,0,0,0,1.5,6.27,67.65,780.99,0.58,-2.5,0.06,0,5.76,1.86,0,0,0,7.05,-0.54,5.43,50,0,29.46,0.44,1203.56,0,0,0,2.63,1.5,0,0.19,0.3,0,0.34,0,0,1.91,0,0,0.25,-2.32,9.05,0,6559.33,0.49,4.07,0,0.9,0,-0.01,0.82,0,0,0.02,-2.34,-0.25,0,24,0,41.64,0,475.53,0.32,5.46,6.99,32.3,87.82,0,0,0,3.67,0,3.42,-0.15,0,5.49,0,0.35,0.68,0.47,0.38,0,5.2,5.65,0,0,7.85,7,-0.09,0,3.72,0,0,0.91,0.53,0,0,34.97,0,0.01,0,0,0,3.66,5,0.88,7,0,-0.25,0,0.75,1.66,1.84,0.86,3.03,4,0,-0.13,0.01,37.34,1.4,2.94,2.89,0,0.2,496.21,0,1.7,0,0.78,0.94,1,0,207.99,-0.45,0,22,0,0,2.92,598.58,1.73,2060.04,0,-6.73,0.17,0,0.82,0.12,0.73,0.57,44.25,0,1.75,1.45,0,10.28,-0.25,0,0,0,166.67,11.46,0,0.77,2.19,0,0.9,-0.04,0,0.88,0,0,0.67,280.41,0,1.1,0,-100.06,0,0,0.94,0,0,85.69,17.91,0,0,1.47,0,0.45,0,3.66,0,0.13,4.37,1200.68,15.2,26.9,0,0,0,383.21,5,0,1.19,0,2.79,170.04,0,0,1.1,0,4.07,20.82,0,0.56,0,0.92,0,0,0,28.08,0,1.4,23.1,3.55,20.82,2.13,0,0.78,0,0,0,1.46,0,0.13,55.64,0.72,71.75,0,0,0,0,1.03,0.88,0,0,90.71,0.09,0,0,20.82,3.5,7.2,323.69,466.23,6.39,0.42,0,297.89,1.46,0,17.49,1.46,0.11,0,0,0,20.82,22.07,-53.81,1,0.16,0,0.54,0,4,0,75.28,0.9,0,0,28.61,0.74,0,156.17,-0.03,1.37,0,0.32,64.76,0.73,0,11.02,0,0,0.8,0.04,-0.49,0,32.53,0,-22.09,0,0,0.13,0,1,0.51,0,0,0,55.35,0,3.63,0,29.43,8.07,0,0,0,10.88,3.5,80.43,0,0,1.66,33.74,1.39,22.04,0.79,0,4.09,0,0,19.76,1.95,0,0,8.03,5.74,3.7,5.37,0,0,0,0.11,0,0,20.82,1.09,0.5,0,1.85,84,0,22.08,6.39,0,0,3.92,8.38,0,0,1.21,0,2.79,1,0,0,0,0,-0.02,0,21.89,0,41.64,0.12,2,1170.37,0,0.56,612.57,0,0,0,0,4.01,0,0,0,0.21,0,0,0,52.23,270.87,0,0,0.29,-0.15,0,0,1.53,0,0,0,0.18,0,7.83,1424.11,0.53,0,1.23,36,0,0.05,0,82,0.2,0,0,0,0,20.82,0.14,0,0.01,0,0,-0.91,7.59,6.74,0,0.45,88.52,167.4,0,0,0,2.53,14.05,43.58,4.53,1.5,3.71,0,-1.29,0,-28.66,0,6.63,0.34,0,6,0,0,0,42.23,0,0,0,0.97,0,-0.27,0,1.22,1.28,0.81,-2.32,0,43.67,144.29,3.36,8.47,0,1.47,0,5.41,0,0.18,3728.01,0.01,0,0,32.53,20.82,0,0,1,1.11,1.79,4800.4,0,0.05,0,0,0.78,0,0,1.13,0.01,0.65,0,0.01,0.72,8.89,0,0.21,0,0,19.04,-0.05,1,2.79,-0.09,0,1.38,0,93.72,0,4.45,1.46,2.04,21.27,7.47,0,0,0.43,-40.36,0.25,0.13,0,0,0,1.23,0.01,0,2.77,2.42,6.78,0,-1.21,3.52,0.11,98.64,0,0.79,557.1,-0.02,0.7,0,0.04,0,2.79,1,0,0.94,0,43.69,27.59,0,0.82,452.21,7.25,0,0,0,0,1.21,0,-28.66,7.25,0.79,0,3.37,0,1.38,1.78,372.51,27.59,0,0,8.93,27.85,0,4.76,0,1.46,3337.52,0,4734.81,0,0,0,8.49,0,15.14,0,0,41.64,1.19,0.42,0,0.47,0,0,3.66,0.79,0.57,3.66,0.13,0,1.12,0.57,0,0,1.41,0,0.92,1.72,41.64,0,0,0.16,5.54,1.17,4.51,1.62,6.98,-0.06,8.95,-0.13,1.96,-0.13,6.62,0,0,5.87,0.13,0,1.19,0.94,0.49,-2.32,14.5,0,0,0,0,0,1.21,0,0,-0.01,0,1.57,0,0,0,0,0.29,0.95,1,0,0.53,0.4,450.07,0.71,8.86,0,0,1.35,0.07,0.17,0,3.18,0.54,0,0,0.1,0,0,-0.01,0,-6.25,0,0,0.36,0,5.13,0,0,12.56,0,0,0,0,0,0.96,253.31,1.32,2.72,0,8007.65,0.1,95.59,-0.02,18.17,59.5,41.64,0,0,16,0,0,-0.13,0,0,1.93,0,2721.21,69.26,0.81,6.59,0,3.71,0,-2.32,0,0.5,0,1.85,49.18,0,0.29,0,41.64,0.54,0,0.14,-0.02,0,0,3.65,0.82,2.87,2.23,0,0,843.58,0,0,41.64,0,0,0,0,0,0,0,0,0,0,32.72,0,0,2,21.84,0,0,0,0.71,5.82,-1.87,165.76,0,0,3.65,2,0,0,0,0,1.16,0,6.22,2.43,2.41,52.33,0.29,1,0,0,0,0,-0.11,-0.1,33.74,1.5,1.2,0.37,0,22.28,0,235.75,3,0,0,0,0,0.01,0.19,0,5.46,0.6,0,3.35,0.38,2,2.68,0,0,0.13,1.5,0,0,1.21,0,0,0.16,0,0,0,7,0.68,0,2.72,1.36,174.36,0.89,1.6,18.88,-282.49,0,0.15,0.72,0,3.38,326.81,1.39,12.21,2.73,0.9,2.08,16.59,165.54,0 +UMLKV0097,L,TRANS-3-OCTENE,C8H16,Olefin (alkene) with single C=C double bond,Olefins,592-98-3,32935,CCCCC=CCC,0.5606,0,0.96,0.41,-3.83,-2.43,0,0.02,0,0,0,0.1,0,0,0,0,-0.21,-0.05,0,0,0,0.04,0,0.37,0.47,0,0,0,0.32,-2.21,0.4,0,0.9,8.27,0,2.64,0,0,0,31.8,-10.93,66.91,-0.01,327.79,2,0,0,0,0.87,3.07,-40.36,0,0,0,1.84,31.8,0.42,0,0.84,0,39.19,5,-0.06,166.06,0,0,3.42,0.09,43.67,1.41,4.12,53.93,6.07,0.68,0,1.42,0,0.29,0,0,1.5,0.33,0.6,1.02,0,0,1.33,0,0,-1.82,0,0,2.99,195.18,0,0,0,15.37,0,0,20.22,0,0,0,1.44,15.48,80.16,0,0.13,290.72,0.96,0,0,0,7.96,0,0,0,19.99,0,4.79,-0.04,6.97,0,0,208.71,0,4.9,7.13,0,0,6.85,6.8,0,2,0.72,0,-0.04,0,3.34,0.93,0,-0.88,4.67,0,-2.21,1,0.08,8,0.92,25.01,0,0,0,0,0,8,256.96,0.42,0.1,0,161.89,0,2.22,0.48,15.24,0,0.08,0.02,74,4.38,8.83,174.32,12.02,1.62,0.89,2.17,0.88,0,0.51,0,0,0,0,0,165,167.82,0,0.01,1.51,-0.02,0,0,0,0.72,-10.72,0,2,-3.13,0.75,0,24,0.73,1.14,0,0.6,0,0.72,-0.14,0,-0.04,0,0,22,145.11,0.9,23.65,39.97,55.54,4.5,0.43,0,1.06,0,3.95,0.01,0,0,0,35.04,0,0,0,5.58,0,167.26,-0.04,-0.04,0,1.78,0,39.97,0,0,0.32,0,7.85,4.9,0,31.6,2.34,0,0.85,1.33,35.3,0.29,0,6.73,0,2.2,8.27,0.78,0.02,18.76,0,3.77,2.85,0,0,-450.25,2,2,0,-0.03,293.05,0,0,0,0,6.24,0,1.76,0,104.21,0,3.5,19.68,8.75,0,1.73,1.68,0,0,0,0.63,4.71,3.56,0,0,0,0,1.34,0,0,5973.94,90.53,453.91,0.94,50.13,0,0,0,0,0,1.19,0.01,0,7,1.37,35.83,33.74,0,7.08,0,0,0,0.99,0,0,14.39,0,0,31.8,0,0,0,0,0,901.83,0.98,0,16.31,0,1.08,5.13,0.06,0,4,0,0,0,4.17,0.55,4.38,0,39.97,-0.06,0.72,0,-0.01,-4.35,0,0,24.81,0,2.39,0.25,0.95,0,-0.31,-0.34,0.49,0,0.71,0,2.2,8.22,0,0.06,1.42,1.85,0.01,0,1.21,0,14.83,0,-0.06,-0.06,0,0,0,1.6,5,0,0,0,2.02,1.33,0,0,13.45,1974.97,4.94,0.12,-1.82,138.93,0,5.84,0,0,1.02,0.06,0.11,1.19,3.66,3.11,0,-0.09,0,0,21.84,82.29,3,6,4.09,0,5017.95,0.6,0,0.06,0,0,9.95,-75.04,17.99,1.51,0.01,0,-0.05,0,0.84,0.07,0,1.33,0.9,1.07,0,0,0,31.8,0,0.01,0,0,0,0,0,0,857.4,0,5.09,4,0,0.8,112.13,0.68,0,0,0,0,38.69,5.83,0,0,0,0,0,0,0.18,0.57,0,7.49,643.78,0,0,0,0,1013.08,0,4.24,0.22,0.53,0,5,2,0,0,0.77,1.62,-0.06,3.23,0.18,0,43.5,26,1.81,0.65,5.84,1.33,0,0,0.93,0.15,0,0.29,0,11.12,1.75,2.58,1.98,19.99,4,1.33,0,0.75,0,-0.13,1.9,0.07,0,0,0.66,1.78,0,0,0.14,2.11,0.2,-2.01,0,0,8,0.82,0,-0.02,0,0,0.93,0,0,0.17,6.09,4.84,645.69,19.99,0.06,1.84,3.53,5418.88,0,0.26,-0.16,0,0,3.07,0,1.62,0,0.76,0.81,0,88.59,6.96,0,40.89,0,0,0,0,3.27,0,0,0,0,8,0,0.75,7.69,0,0,0,11.61,3885.48,1.95,0,0,6.8,26.24,-0.02,0,0,5.29,1.95,-0.96,1.21,0,0,0.49,0,3.89,1.51,0,0.01,0,17.51,2.46,0,5,7.34,0,91.18,3973.04,34.97,0,0,0.29,7.23,3.3,5.84,5.93,0.17,1.1,0,72.25,9.68,1.45,6.25,0,0.15,0,0,3.37,11.97,211.23,0.01,0,1.23,0,0,1.33,0,0.02,0.27,-0.04,5.29,0,0.98,0,0,0.01,0.22,25.97,34.51,8.89,1.61,3.55,9.58,0.07,590.72,0.88,0.78,0,0,0,35.04,1190.53,0,0,0,7.02,0,0.75,0,0.94,0,5.84,8.87,5.3,-1.68,0,0,1.18,1.1,0,0,-0.04,1.52,0,0,1.5,21.84,-75.04,0,5.83,0,0,58.97,2.11,0.15,3.71,0,0.7,0.76,0,15.24,0.76,8.28,0,-0.02,0,0,0,0,4.31,0,12.33,0,8625.61,0,0,-75.04,0.89,6,0,0,0,0.29,6,0.03,0.19,-0.14,6.95,0,0.22,0,2,0.29,0,0,0.13,35.04,0,19.69,0.51,4061.95,0,0,0.85,0.74,0,0.3,0,0,0,21.84,4.38,7.71,0,0.6,5,2.93,0,0,0,2.41,0.3,1.21,8.26,0.68,6.98,-1.79,2.27,2,0,0.86,0.08,0.27,0,0,-0.09,5,0,35.04,1.33,3.91,2.63,0,0,15.46,0,0,0,31.87,1.13,0,2.79,2.08,0,0,0,0,0.13,0.34,0,2.88,103.21,0,4.46,0,0,0,2.49,2.85,0,1.24,184.23,-0.26,688.29,0,1.82,0.23,0,0.13,0,0,9.77,6.92,0,34,-1.35,-2.5,0,-0.04,0,39.97,0,0,3.33,1.54,-0.17,1.79,0,0,0,0,2.26,0,3.58,0,973.5,0,0.5,0,-0.17,0,3.48,24.75,0,0.98,-0.34,1,0,5,0.56,0.42,0.2,0.91,3.91,-0.21,0,8,21.8,19.99,19.99,0,0,1369.95,0,0,2.71,5.83,-55.31,29.16,0.7,2.8,0,1.01,5.5,74.74,0.44,0.2,0.98,0.63,0,0,3.29,0,0,2.91,48.77,0,50.03,6.99,0,0.64,11.41,0,0,0,11.74,123.33,2,-0.09,0,0,-0.05,0,3.38,0,7.65,0.32,0,39.97,0,0,1.63,4.38,0,0,-0.04,19.7,0,-0.01,-0.01,7.68,26.72,0,40.76,540.24,0,0.06,5835.09,0.82,23,1.42,0,5.87,0,0.33,0.93,0,0.02,0,0,1140.94,0,0,0,2.2,0,0.55,0,0,9.47,0,-0.11,-0.03,-7.35,-0.34,0,0,2.78,3.76,4.38,0,0,0.85,2.4,0.96,0,0.18,11.89,2.17,0.22,2.85,0.01,0,32.72,0.63,0,-0.08,18.47,0,1061.42,0.45,0,0,0,0,0,2.67,0,-75.04,0,0,0,0,0,0,1.5,8.43,84.84,811.34,2.07,-2.5,0.07,0,5.76,1.79,0,0,0,9,-0.56,5.94,48.5,0,33.48,0.44,1203.56,0,0,0,2.6,1.5,0,0.19,0.37,0,0.36,0,-0.04,1.9,0,0,0.25,-2.21,10.73,0,6591.13,0.46,5.23,0,0.88,0,0,0.9,0,0,0,-2.34,-0.21,0,24,0,39.97,0,475.78,0.3,5.46,10.18,31.72,101.62,0,0,0,3.67,0,3.68,-0.09,0,6.02,0,0.26,0.68,0.24,0.32,0,5,4.5,0,0,7.78,7,-0.09,0,3.77,0,0,0.91,0.68,0,0,34.97,0,0.01,0,0,0,0,4,0.96,7,0,-0.21,0,0.75,1.75,1.71,0.93,5.6,4,0,0,0.01,37.34,1.51,2.91,2.89,-1.12,0.22,468.34,0,1.72,1.69,0.85,0.91,2,0,208.39,-0.45,0,22,0,0,2.94,597.3,2.11,3137.75,0,-5.77,0.23,0,0.9,0.07,0.82,0.56,41,0,1.64,1.48,0,7.36,-0.21,0,0,-40.36,166.67,8.25,0,0.82,3.33,0,0.98,0.02,0,0.98,0,0,0.62,279.75,-0.06,0.9,0,-100.06,0,0,0.91,0,0,87.61,14.41,0,0,1.53,-40.36,0.42,0,0,-0.05,0.13,5.65,1200.68,15.1,26.9,0,0,-40.36,362.25,4,0,0.84,0,2.85,169.25,0,0,1.1,0,4.38,19.99,-0.01,0.54,0,0.97,0,0,0,31.44,0,1.38,23.1,3.57,19.99,2.11,0,0.84,0,0,0,1.42,0,0.13,44.77,0.67,64.75,-1.82,0,0,0,1.03,0.96,0,0,93.5,0.08,0,0,19.99,3.49,7.2,318.19,520.67,6.39,0.44,0,297.49,1.45,0,17.49,1.47,0.06,0,0,0,19.99,23.87,-53.81,2,0.1,0,0.61,0,4,0,74.53,0.72,0,0,28.35,0.81,0,156.93,-0.02,1.42,0,0.59,68.08,0.96,0,11.73,0,-0.04,1,0.03,0.26,0.27,35.04,0,-28.8,0,0,0.48,0,1,0.54,0,0,0,44.64,0,3.61,0,29.43,6.65,0,0,0,11.13,3.5,90.53,0,0,1.66,31.8,1.44,22.04,0.84,0,4.09,0,0,20.96,3.09,0,0,9.17,5.83,3.73,5.37,0,0,0,0.37,0,0,19.99,0.77,0.5,-0.06,1.64,84,0,22.08,7.46,0,0,3.43,8.78,0,0,1.24,0,2.85,1,0,-0.01,0,0,0.01,0,21.72,0,39.97,0,4.5,1170.37,0,0.56,615.43,0,0,0,0,4.01,0,0,0,0.22,0,0,0,49.56,250.72,0,0,0.25,-0.13,0,0,1.35,0,0,0,0.18,0,8.4,1528.66,0.55,0,0.81,36,0,0.06,0,79.25,0.93,0,0,-0.04,0,19.99,0.08,0,0.01,0,0,0.48,7.87,8.28,0,0.43,101.28,165.94,0,0,0,3.81,15.2,47.21,4.38,1.5,3.71,0,-0.38,0,-28.66,0,8.03,0.35,0,6,0,0,0,37.66,0,0,0,1.05,0,-0.25,0,1.22,1.16,0.82,-2.21,0,43.67,144.29,3.31,8.56,0,1.05,0,5.85,0,0,3634.76,0.02,0,0,35.04,19.99,0,0,1,1.05,1.92,4800.4,0,0.05,0,0,0.78,0,0,1.11,-0.02,2.32,0,0.01,0.74,10.5,0,0.21,0,-0.05,19.01,-0.25,0,2.79,-0.09,0,1.42,0,114.98,0,4.56,1.57,2.05,21.34,7.47,0,0,0.43,0,0.23,0.13,0,-0.01,0,1.23,0.02,0,5.17,2.41,8.97,0,0.61,3.77,0.11,106.3,0,1.04,597.49,-0.01,0.59,0,0.04,0,2.85,2,-0.01,0.91,0,59.86,22.3,0,0.9,455.28,7.25,0,0,0,0,1.19,0,-28.66,7.34,0.85,0,2.08,0,1.38,1.78,405.7,22.3,0,0,10.56,31.36,0,4.76,0,1.46,3337.52,0,4464.65,0,0,0,8.51,0,15.04,0,0,39.97,1.19,0.42,-0.01,1.02,0,0,3.98,0.85,1.99,2.27,0.13,0,1.07,0.57,0,0,1.01,0,0.92,2.2,39.97,0,0,0.16,7.37,1.27,4.51,1.62,8.85,-0.05,10.51,0,1.99,0,5.11,0,0,5.62,0.11,0,1.18,0.91,0.46,-2.21,14,0,0,0,0,0,4.03,0,0,-0.01,0,1.57,0,0,0,0,0.58,0.9,0,0,0.5,0.37,461.16,0.73,8.85,-0.05,0,0.75,0.08,0.18,0,3.17,0.62,0,0,0.16,0,0,-0.02,0,0,0,0,0.32,0,5.13,0,0,10.54,0,0,0,-0.34,0,0.96,278.54,1.72,2.65,0,6929.94,0.09,100.97,0.01,20.6,54.25,39.97,0,-1.82,16,0,0,0,0,0,1.92,0,2804.87,68.34,0.86,6.5,0,2.75,0,-2.21,0,0.63,0,3.75,46.74,0,0.29,-0.25,39.97,2.19,0,0.09,0.01,0,0,3.66,1.05,2.83,4.39,0,0,826.4,-0.05,0,39.97,0,0,0,0,0,0,0,0,0,0,32.72,0,0,2.23,21.84,0,0,0,0.71,5.98,-1.48,165.88,-2.08,0,3.7,2.27,0,0,0,0,1.16,0,6.14,2.45,2.41,52.33,0.29,1,-0.01,0,0,0,-0.02,-0.11,31.8,1.57,0.67,0.4,0,21.29,-0.04,250.49,3,0,0,0,0,0.01,0.16,0,5.46,0.6,0,3.37,0.3,2.23,2.69,0,0,0.12,1.5,0,0,1.17,0,0,0.1,0,0,0,7,0.77,0,2.67,1.41,174.22,1.17,1.67,19.48,-242.13,0,0.1,0.61,0,3.42,332.8,1.33,12.11,1.22,0.98,2.2,17.88,165.54,0 +UMLKV0098,L,TRANS-4-OCTENE,C8H16,Olefin (alkene) with single C=C double bond,octenes,14850-23-8,5357253,CCCC=CCCC,0.5613,0,1.05,0.4,-1.3,-2.43,0,0.02,0,0,0,0.08,0,0,0,0,-0.21,-0.1,0,0,0,0.04,0,0.36,0.51,0,0,0,0.34,-28.1,0.4,0,0.8,9.17,0,2.64,0,0,0,31.46,-10.93,66.91,0,327.79,2,0,0,0,0.89,3.07,0,0,0,0,1.84,31.46,0.42,0,0.86,0,60.07,5,0,186.21,0,0,3.41,0.09,43.67,1.63,3.92,52.78,6.15,0.66,0,1.44,0,0.33,0,0,1.5,0.37,0.48,0.83,0,0,1.33,0,0,0,0,0,3.04,165.42,0,0,0,15.74,0,0,20.22,0,0,0,1.43,21.38,64.53,0,0.1,295.46,1.05,0,0,0,7.96,0,0,0,19.91,0,4.7,0,6.97,0,0,208.71,0,5.15,7.13,0,0,6.85,6.87,1.83,2,0.72,0,-0.09,0,2.69,1.01,0,-1.13,4.67,0,-28.1,1,0.08,8,0.92,25.01,0,0,0,0,0,8,285.03,0.42,0.08,0,161.89,0,2.2,0.48,14.46,0,0.08,0.02,74,5.77,8.83,174.32,12.02,1.62,0.89,2.13,0.88,0,0.51,0,0,0,0,0,165.76,167.82,0,0.01,1.52,-0.02,0,0,0,0.72,-10.72,0,2,0,0.75,0,24,0.59,1.14,0,0.59,0,0.72,-0.14,0,0,0,0,22,145.11,0.8,23.28,39.81,61.61,4.5,0.43,0,1.06,0,3.97,0,0,0,0,46.16,0,0,0,5.51,0,166.21,-0.02,-0.09,0.26,1.89,0,39.81,0,0,0.25,0,7.85,7.51,0,31.6,2.34,0,0.85,1.36,36.84,0.23,0,6.73,0,2.6,9.17,0.88,0.02,13.25,0,2.86,3.07,0,0,-450.25,2,1.95,0,-0.05,292.65,0,0,0,0,6.24,0,1.76,0,104.21,0,3.5,19.41,8.72,0,1.74,1.68,0,0,0,0.63,4.71,3.56,0,0.15,0,0,1.28,0,0,5419.19,68.53,444.29,0.98,50.13,0,0,0,0,0,2.76,0,0,7,1.34,34.61,32.41,0,7.08,0,0,0,0.98,0,0,14.39,0,0,31.46,0,0,0,0,0,913.87,0.92,0,15.29,0,0.01,5.14,0,0,4,0,0,0,3.78,2.05,5.77,0,39.81,0,0.72,0,0,-4.35,0,0,24.81,0,2.33,0.25,0.95,0,-0.31,0,0.47,0,0.71,0,2.2,8.43,0,0,1.37,1.85,0,0,1.25,0,14.83,0,0,0,0,0,0,1.53,4.98,0,0,0,2.05,1.33,0,0,13.45,2068.22,4.96,0.12,0,138.93,0,5.85,0,0,1.05,0,0.11,1.22,3.66,2.86,0,-0.09,0,0,21.84,76.6,3.02,6,4.09,0,4986.15,0.62,0,0,0,0,9.61,-150.08,14.01,4.54,0.01,0,-0.05,0,0.86,0.07,0,1.33,0.92,1.06,0,0,0,31.46,0,0.13,0,0,0,0,0,0,883.5,0,5.16,4,0,0.83,112.13,0.69,0,0,0,0,38.69,5.84,0,0,0,0,0,0,0.23,0.57,0,7.49,640.73,0,0,0,0,1013.08,0,3.96,0,0.51,0,4.98,2.08,0,0,0.8,1.56,-0.03,3.22,0.18,0,43,26,1.8,0.64,5.84,1.33,0,0,1.01,0.15,0,0.29,0,13.43,1.75,2.5,2.05,19.91,4,1.34,0,0.76,0,0.25,2.27,0.07,0,0,0.68,4.09,0,0,0.14,2.11,0.2,-2.01,0,0,8,0.62,0,-0.02,0,0,1.01,0,0,0.45,5.35,0.01,645.69,19.91,0,1.92,3.53,5418.88,0,0.28,-0.17,0,0,3.09,0,0.05,0,0.79,1.73,0,76.02,6.99,0,41.07,0,0,0,0,3.25,0,0,0,0,8,0,0.75,7.69,0,0,0,10.43,3885.48,1.95,0,0,6.78,26.24,-0.14,0,0,5.3,1.95,0,0,0,0,0.49,0,3.89,1.43,0,0,0,21.38,7,0,4.98,16.46,0,89.6,3973.04,34.97,0,0,0.29,7.24,3.3,5.35,5.93,0.17,1.1,0,72,11.62,1.43,6.4,0,0.14,0,-0.03,3.39,11.57,135.05,0,0,1.24,0,0,1.33,0,0.03,0.27,0,5.37,0,0.92,0,0,0.01,0.22,25.87,34.8,9.4,1.61,3.55,9.81,0.02,609.32,0.89,0,0,0,0,46.16,1190.53,0,0,0,7.02,0,0.75,0,1.05,0,5.84,9.37,5.33,0,0,0,1.25,1.11,0,0,0.51,1.54,0,0,1.53,21.84,0,0,5.84,0,0,58.97,2.11,0.15,3.71,0,0.7,0.8,0,14.22,1.05,8.28,0,-0.02,-0.02,0,0,0,3.77,0,12.33,0,8625.61,0.67,0,0,0.91,6,0,0,0,0.29,6,0.03,0.19,-0.18,6.96,0,0.23,0,2,0.29,0,0,0.13,46.16,0,16.01,0.51,4616.7,0,0,0.85,0.75,0,0.29,0,0,0,21.84,5.77,7.81,0,0.59,5,3.28,0,0,0,2.24,0.31,1.21,8.36,0.62,6.97,0,2.27,2,0,0.86,0.08,0.27,0,0,-0.09,4.98,0,46.16,1.33,3.91,2.64,0,0,14.46,0,0,0,30.41,1.08,0,2.79,2.2,0,0,0,0,0.62,0.34,0,2.91,104.38,0,4.21,0,0,0,2.44,3.07,0,1.9,184.23,-0.26,688.43,0,1.48,0.23,0,0.13,0,0,9.56,6.9,0,37,-2.69,-5,0,-0.09,0,39.81,0,0,2.98,1.56,-0.17,1.82,0,0,0,0,2.31,0,3.25,0,967.4,0,0.5,0,-0.17,0,0.01,24.75,0,0.92,-0.67,1,0,4.98,0.56,0.42,0.2,0.91,3.91,-0.21,0,8,21.8,19.91,19.91,0,0,1327.99,0,0,2.71,5.84,-23.35,29.16,0.7,2.78,0,0.82,5.66,74.75,0.44,0.2,0.98,0.64,0,0,3.28,0,0,2.58,48.77,0,50.03,6.99,0,0.65,9.95,0,0,0,11.55,123.33,2,-0.09,0,0,-0.1,0,1.91,0,7.65,0.25,0,39.81,0,0,1.63,5.77,0,0,-0.09,21.04,0,-0.02,0,7.68,27.39,0,40.09,576.53,0,0.06,5835.09,0.62,23,1.42,0,5.88,0,0.31,1.01,0,0.02,0,0,1169.56,0,0,0,2.2,0,0.55,0,0,8.6,0,-0.11,0.05,-3.3,-0.67,0,0,2.8,3.97,5.77,0,0,0.94,2.38,1.05,0,0.18,11.89,2.2,0.22,3.07,0.01,0,32.72,0.59,0,0,24.55,0,1061.42,0.46,0,0,0,0,0,6.12,0,-150.08,0,0,0,0,0,0,1.5,9.83,84.84,807.13,1.5,-2.5,0.11,0,5.76,1.78,0,0,0,9.53,-0.56,3.91,48.5,0,31.96,0.44,1203.56,0,0,0,2.6,1.5,0,0.19,0.38,0,0.35,0,0,1.9,0,0,0.25,-28.1,11.08,0,6591.13,0.5,0.46,0,0.88,0,0,0.8,0,0,0.33,-2.34,-0.21,0,24,0,39.81,0,475.8,0.29,5.46,12.02,31.17,64.94,0,0,0,3.67,0,4.08,-0.1,0,6.05,0,0.26,0.62,0.28,0.32,0,4.98,4.53,0,0,7.06,7,-0.09,0,3.75,0,0,0.91,0.68,0,0,34.97,0,0.01,0,0,0,0,4,1.05,7,0,-0.21,0,0.75,1.68,1.71,1.01,12.63,4,0,0,0,37.34,1.52,2.94,2.89,-2.45,0.12,482.64,0,1.71,5.02,0.83,0.91,2,0,208.79,-0.45,0,22,0,0,2.94,598.85,0.09,3137.75,0,-5.77,0.23,0,0.8,0.06,0.62,0.56,41,0,1.64,1.73,0,7.13,-0.21,0,0,-80.71,166.67,7.98,0,0.62,0.17,0,0.92,0.03,0,1.15,0,0,0.6,279.76,0,0.77,0,-100.06,0,0,0.91,0,0,80.19,21.38,0,0,1.56,-80.71,0.42,0,0,-0.1,0.13,0.52,1200.68,15.1,26.9,0,0,0,362.25,4,0,0.68,0,3.07,170.99,0,0,1.1,0,5.77,19.91,-0.02,0.54,0,0.95,0,0,0,29.98,0,1.37,23.1,3.57,19.91,2.11,0,0.86,0,0,0,1.43,0,0.13,44.17,0.67,65.5,-3.64,0,0,0,1.03,1.05,0,0,96.28,0.08,0,0,19.91,3.49,7.2,318.2,392.58,6.39,0.42,0,297.49,1.44,0,17.49,1.46,0.05,0,0,0.01,19.91,22.73,-53.81,2,0.08,0,0.6,0,4,0,68.53,0.72,0,0,28.35,0.84,0,156.93,-0.03,1.44,0,0.58,68.03,0.95,0,10.81,0,0,1.06,0.04,0.26,1.1,46.16,0,-9.17,0,0,1.13,0,1,0.51,0,0,0,44.04,0,3.61,0,29.43,6.81,0,0,0,10.21,3.5,68.53,0,0,1.67,31.46,1.47,22.04,0.87,0,4.09,0,0,19.94,2.79,0,0,9.36,5.67,3.73,5.37,0,0,0,0.65,0,0,19.91,0.62,0.5,-0.12,1.66,84,0,22.08,7.68,0,0,2.94,8.74,0,0,1.21,0,3.07,1,0,-0.02,0,0,0.01,0,21.4,0,39.81,2.05,4.53,1170.37,0,0.56,615.38,0,0,0,0,4.01,0,0,0,0.23,0,0,0,49.56,230.56,0,0,0.44,-0.69,0,0,1.43,0,0,0,0.19,0,9.32,1695.62,0.56,0,1.73,36,0,0,0,80.25,1.09,0,0,0,0,19.91,0.07,0,0,0,0,0.48,7.68,8.67,0,0.4,110.7,164.22,0,0,0,3.75,14.19,47.47,4.38,1.5,3.71,0,-0.38,0,-28.66,0,8.36,0.35,0,6,0,0,0,40.14,0,0,0,1.1,0,-0.27,0,1.22,1.18,0.78,-28.1,0,43.67,144.29,3.29,7.8,0,0.86,0,5.53,0,2.99,3541.51,0.16,0,0,46.16,19.91,0,0,1,1.03,1.72,4800.4,0,0.05,0,0,0.78,0,0,1.13,0.03,1.58,0,0.02,0.71,10.82,0,0.21,0,-0.1,16.01,-0.13,0,2.79,-0.09,0,1.44,0,48.56,0,4.64,1.57,2.13,21.34,7.47,0,0,0.43,0,0.22,0.13,0,0,0,1.23,0,0,11.67,2.45,10.56,0,0.61,2.86,0.11,104.31,0,0.98,553.9,-0.01,0.58,0,0.04,0,3.07,2,0,0.91,0,19.06,22,0,0.8,455.23,7.25,0,0,0,0,1.19,0,-28.66,7.2,0.94,0,1.78,0,1.38,1.89,344.02,22,0,0,10.88,29.92,0,4.76,0,1.46,3337.52,0,4381,0,0,0,8.51,0,15.04,-0.07,0,39.81,1.19,0.42,0,1.05,0,0,3.91,0.88,0,2.27,0.13,0,0.93,0.57,0,0,0.82,0,0.92,2.48,39.81,0,0,0.16,0.75,1.21,4.51,1.62,9.36,-0.05,10.83,0,2.01,0,5.06,0,0,5.61,0.11,0,1.25,0.91,0.5,-28.1,14,0,0,0,0,0,4.22,0,0,-0.01,0,1.6,0,0,0,0,0.58,0.71,0,0,0.54,0.42,472.25,0.59,8.85,-0.11,0,0.67,0.08,0.18,0,3.18,0.61,0,0,0,0,0,0.03,0,0,0,0,0.29,0,5.13,0,0,10.6,0,0,0,0,0,0.96,281.59,1.06,2.65,0,6961.74,0.09,107.32,0.01,16.01,50.25,39.81,0,-3.64,16,0,0,0,0,0,2,0,2888.52,68.35,0.88,6.5,0,2.66,0,-28.1,0,0.64,0,0.01,46.74,0,0.29,-0.13,39.81,2.03,0,0.07,0.01,0,0,3.66,1.17,2.87,4.41,0,0,815.31,-0.1,0,39.81,0,0,0,0,0,0,0,0,0,0,32.72,0,0,2.27,21.84,0,0,0,0.71,5.98,-27.73,165.88,-4.55,0,3.69,2.27,0,0,0,0,1.17,0,6.14,2.39,2.41,52.33,0.29,1,-0.02,0,0,0,-0.02,-0.06,31.46,1.4,0.61,0.41,0,21.29,-0.09,188.76,3,0,0,0,0,0.01,0.17,0,5.46,0.6,0,3.37,0.29,2.27,2.66,0,0,0.12,1.5,0,0,1.19,0,0,0.08,0,0,0,7,0.8,0,2.67,1.45,174.22,1.21,1.6,19.48,-242.13,0,0.15,0.57,0,3.11,332.69,1.33,12.11,1.01,0.92,2.2,19.42,165.54,0 +UMLKV0099,L,2-ETHYL-1-HEXENE,C8H16,Olefin (alkene) with single C=C double bond,Olefins,1632-16-2,15404,CCCCC(=C)CC,0.5469,0,0.77,0.56,-2.63,-2.43,0,0.4,0,0,0,0.12,0,0,0,0,-0.11,-0.2,0,0,0,0.1,0,0.5,0.48,0,0,0.29,0.31,-1.75,0.38,0,0.54,0,0,2.55,0,0,0,29.62,-5.47,69.53,-0.03,328.32,1,0,0,0,0.88,3.07,80.71,0,0,0,1.86,29.62,0.42,0,0.84,0,40.45,6,0.13,163.64,0,0,3.39,0.27,39.53,0.17,3.45,56.84,6.25,0.79,0,1.19,0,0.04,0,0,1.5,0.3,0.61,1.14,0,3.91,1.23,0,0,-7.29,0,0,2.95,172.52,0,0,0,11.34,0,0,20.72,0,0,0,0.85,15.7,79.09,0,0.1,280.83,0.77,0,0,0,8.48,0,1.4,0,18.91,0,4.44,-0.12,7.01,0,0,208.71,0,4.29,7.62,0,0,6.72,6.99,0.5,0,0,0,0.07,-0.02,3.3,1.08,0,-0.07,4.67,0,-1.75,1,0.16,8,0.92,-200.11,0,0,0,0,0,8,0,0.44,0.12,0,161.89,0,2.21,0.49,11.83,0,0,0,63,14.45,8.94,184.92,4,1.6,0.52,2.29,0.86,0,0.51,0,0,0,0,0,164.77,167.82,0,-0.08,1.48,-0.02,0,0,0,0,-5.36,0,2,6.25,0.41,0,9,0.72,0.67,0,0.55,0,0,0.33,0,-0.14,0,0,22,145.11,0.54,23.58,37.82,0,4.5,0.5,0,1.11,0,3.78,0.01,0,0,0,115.58,0,0,0,6.26,0,167.08,-0.17,0.07,0.13,2.57,0,37.82,0.35,0,0.35,0,7.86,5.06,0,31.6,2.34,1,0.89,1.36,35.86,0.92,0,6.73,0,2.28,0,0.82,0.02,16.03,0,3.69,3.8,0,0,-225.13,0,2.13,0,0.27,355.91,0,0,0.13,0,6.41,0,1.76,0,118.19,0,5.59,17.69,9.82,0,1.72,1.7,0,-0.01,0,0.7,1.02,3.47,0,0.04,0,0,1.31,0,0,7638.2,90.53,427.95,0.84,51.14,0,0,0,0,0,0.19,0,0,5.14,3.82,39.95,37.74,0.18,7.08,0,0,0,1.04,0,0,14.39,0,0,29.62,2.56,0,0,0,0,779.83,1.06,0.08,13.16,0,0.14,5.19,0.11,0,4,0,0,0,10.35,0.02,14.45,0,37.82,0.13,0,0,0.02,-4.35,0,0,24.7,0,2.45,0.14,1.05,0,-0.31,0.67,0.44,0,1.14,0,2.2,9.13,0,0.11,1.25,1.83,0.01,0,1.24,0,14.66,0,0.13,0.13,0,0,0,1.74,4.73,0,0,0,2.21,1,0,0.35,-107.61,1247.93,4.69,0.11,3.64,144.29,0,5.7,0,0,0.96,0.11,-0.89,1.17,3.76,3.19,0,-0.09,0,0,19.76,52,1.98,6,7.07,0,5012.48,0,0,0.11,0,0,9.01,-300.17,17.1,0.06,-0.08,5.47,-0.02,0,0.84,0.06,0,1.23,0.9,4.05,0,0,0,29.62,0,0,0,0,0,0,0,0,721.03,0,1.28,4,0,0.79,112.13,1,0,0,0.29,0,38.69,5.69,0,0,13.45,0,0,0,0.15,0.57,0,7.93,652.92,0,0,0,0,1200.69,0,2.64,0.04,0.47,0,4.73,1.67,0,0,0.76,0.33,-0.2,3.2,0.22,0,48,28,1.82,2.79,5.69,1.28,0.61,0,1.08,0.17,0,0.35,0,4.15,1.83,2.66,1.95,18.91,3,1.15,0,0.72,0.18,-0.15,2.47,0.21,0,0,0.64,0.42,0,0,0.67,2.2,0.2,-1.01,0,0,7,0.8,0,-0.01,0,0,1.08,0,0,0.29,4.46,3.31,645.69,18.91,0.11,1.8,3.56,6145.93,0,0.25,-0.16,0,0,3.02,0,0.55,0,0.75,0.81,0,77.74,6.92,0,41.77,0,0,0,0,3.24,0,0,0,0.5,8,0.11,1,7.66,0,0,0,3.79,3885.48,2.03,0,0,7.1,26.72,0.13,0,0,4.45,1.61,-3.17,0.44,0,0,0.94,0,4.01,1.65,0,0.01,0,16.21,0.09,0,4.73,3.78,0,80.72,3973.04,30.52,0,0,0.29,6.69,3.37,4.03,6.29,0.13,0,0,72.33,9.27,1.6,6.33,0,0.15,0,-0.06,3.05,16.51,161.6,0.01,0,0.53,0,0,1.23,225.13,0.02,0.91,-0.12,3.76,0,1.06,0,0,0.01,0.67,26.01,32.58,7.83,0.69,3.58,8.37,0.2,553.4,0.87,0.23,0,0,0.11,115.58,1311.6,0,0,0,7.42,0,0.75,0,0.69,0,5.69,7.79,1.89,3.36,0,0,1.15,0.97,0,0,0.36,1.69,0,0,1.49,19.76,150.08,0,5.69,0,0,31.08,2.12,0.23,3.64,0,0.7,0.75,0,12.25,0.64,8.8,0,-0.06,0.03,0,0,0,3.92,0.01,12.33,0,8440.31,0.17,0,-300.17,0.86,6,0,0,0,0,6,0.04,0.55,-0.01,6.95,0,0.22,0,2,0.29,0,0,0.14,115.58,0,19.6,0.5,4247.25,0,0,0.76,0.66,0,0.35,0,0,0,19.76,14.45,7.29,0,0.55,6,2.96,1,0,0,4.82,0.32,1.21,7.05,0.7,6.98,-5.89,3.91,2,0,0.86,1.77,0.91,0,0,-0.09,4.73,0,115.58,1.23,3.81,2.35,0,0,12.43,0,0,0,25.27,1.38,0,3.23,1.79,0,0,0,0,0,0.32,-0.01,2.81,78.13,0,3.57,0,0,0,2.55,3.8,0,1.29,184.23,-0.13,713.83,0,1.15,0.2,0,0.25,0,0,9.42,6.82,0,30,-5.38,-10.01,0,0.07,0,37.82,0,0,2.96,1.64,-0.43,1.82,0,0,0,0,2.23,0,8.48,0,992.6,0,0.5,0,-0.26,1.5,2.09,24.75,0,1.06,-1.34,0,0,4.73,0.54,0.42,0.08,1.08,3.81,-0.11,0.35,8,21.8,18.91,18.91,0,0,1564.38,0,0,2.71,5.69,-39.06,29.16,0.7,2.86,0,1.13,5.4,75.12,0.44,0.2,0.6,0.38,0,0,3.26,0,0,1.12,48.77,0,50.03,6.99,0,0.39,10.12,0,0.21,0,10.75,60.47,1,-0.09,0,0,-0.2,0,1.31,0,8.1,0.35,0,37.82,0,0,1.66,14.45,0,0.01,0.07,14.68,-0.02,0.01,-0.03,7.68,25.72,0,48.78,461.12,0,0.06,6060.22,0.82,23,0.96,1.01,6,0,0.45,1.08,0,0.04,0,0,1228.67,0,0,0,2.2,0,0.55,0,0,7.29,0,-0.11,-0.18,-5.91,0.67,0,0,2.5,0.79,14.45,0,0,2.01,1.23,0.77,0,0.21,11.89,2.16,0.22,3.8,-0.08,0,56.59,0.69,0,0.15,15.19,0,279.75,0.26,0,0,0,0,0,0.77,0,150.08,0,0,0,0,0,0,1.5,3.01,9.14,783.77,1.02,-2.5,0.03,0,6.05,1.85,0,0,0,7.94,-1.39,4.51,50.5,0,26.59,0.44,1203.56,0,0,0,2.6,1.5,0,0.41,0.21,0,0.48,0,-0.12,1.91,0,0,0.38,-1.75,9.54,0.08,6596.6,0.47,3.12,0,0.83,0,0.02,0.54,0,0,0.09,-2.34,-0.11,0,24,0,37.82,0,473.2,0,4.94,10.03,31.82,76.8,0,0,0,3.67,0,0,-0.14,0,5.37,0,0.08,0.7,1.61,0.38,0,4.73,5.31,0,0,5.65,6,-0.09,0,3.82,0.01,0,0.91,0.42,0,0,30.52,0,0.01,0.01,0,0,3.91,4,0.77,7,0,-0.11,0,0.75,1.86,1.87,1.08,2.59,4,0,0.5,0.01,37.34,1.51,2.84,2.94,1.79,0.18,262.96,0,1.72,0.06,0.82,1.08,0,0,208.36,-0.45,0,22,0,0,3.28,602.83,0.91,1664.26,0,-2.88,0.14,0,0.54,0.09,0.8,0.54,44.78,0,1.21,1.4,0,11.19,-0.11,0,0,-161.42,166.67,12.23,0,0.82,1.29,0,1.06,0.14,0,0.81,0,0.35,0.53,280.85,0.13,1.34,0,-100.06,0,0,1.08,0,0,29.51,14.41,0,0,1.65,80.71,0.44,0,3.91,-0.2,0.13,3.41,1200.68,16.1,26.9,0,0,-161.42,364.67,4,0,0.91,0,3.8,176.97,0,0,0,0,14.45,18.91,-0.03,0.5,0,0.96,0,0,0,24.95,0,1.35,23.1,3.6,18.91,2.12,0,0.83,0,0,0,1.47,0,0,50.37,0.44,83.42,-7.29,0,0,0,1,0.77,0,0,85.99,0.13,0,0,18.91,3.47,5,335.66,445.18,6.73,0.56,0,297.51,1.42,0,17.49,1.43,0.06,0,0,0,18.91,18.78,-53.81,2,0.12,0,0.56,0,4,0,76.53,0,0,0,31.23,0.81,0,157.06,0,1.5,0,0,79,1.1,0,8.63,0,-0.12,1.31,0.02,-2.07,0.01,115.58,0,-17.39,0,0,0.02,0,1,0.65,0,0,0,50.04,0,3.65,0,29.43,6.89,0,0,0,8.69,3.5,88.53,0,0,1.64,29.62,1.54,22.04,0.84,0,7.07,0,0,16.42,2.72,0,0,7.96,4.72,3.69,5.37,0,0,0,0.43,0,0,18.91,0.82,1.5,-0.24,1.22,76,0,22.08,6.35,0,0,2.8,8.3,0,0,1.21,0,3.8,1,0,0.02,0,0,-0.08,0,21.62,0,37.82,0.56,0,1170.37,0,0.56,610.28,0,0,0,0,4.65,0,1,0,0.04,0,0,0,54.58,311.18,0,0,0.19,1.33,0,0,2.28,0,0,0,0.24,0,0,0,0.57,0.01,0.9,36,0,0.11,0,88.08,0.1,0,0,-0.12,0,18.91,0.1,0,0.01,0,0,-3.85,8.46,7.2,0,0.37,83.45,169.74,0,0,0,1.37,12.19,47.78,3.91,1.5,3.73,0,0.69,0,-2,0,6.94,0.48,0,7,0,0,0,8.6,0,0,0,0.92,0,-0.13,0,1.22,1.38,0.61,-1.75,0,39.53,144.29,3.26,6.22,0,1.18,0,4.46,0,0.81,3914.51,0.09,0,0,115.58,18.91,1.4,0,1,1.08,4.29,4800.4,0,0.05,0,0,0.8,0,1.4,1.06,-0.1,1.08,0,0.01,0.79,9.3,0,0.19,0,-0.2,20.01,-1.98,1,3.23,-0.09,0,1.51,0,82.18,0,5.15,1.64,2.02,21.22,3.15,0,0,0.43,121.07,0.23,0.13,0,-0.04,0,1.23,0.02,0,2.31,2.39,3.24,0,-4.86,3.77,0.1,102.87,0,1.07,386.29,-0.01,0.35,-0.01,0,0,3.8,2,0.03,1.08,0,36.58,24.97,0,0.54,450.12,7.25,0,0,0,0,1.22,0,-2,8.16,0,0,1.77,0,1.34,2.57,363,24.97,0,0.49,9.36,24.86,0,4.99,0,1.75,3337.52,0,5246.33,0,0,0,8.48,0,15.09,0.1,0,37.82,1.19,0.41,-0.05,0.15,0,0,3.84,0.85,0.78,3.91,0,0,2.84,0.58,0,0,1.13,0,0.92,2.28,37.82,0,0,0.16,4.58,0.99,4.69,1.62,7.79,-0.02,9.31,0.5,2.01,0.5,4.98,0,0,5.34,0.13,0,1.15,1.08,0.48,-1.75,14.67,0,0,0,0,0,0.89,0,0,-0.01,0,1.58,0,0,0,0,0.58,1.13,1,0,0.52,0.39,340.1,0.72,8.87,0.08,0,0.51,0,0.18,0,3.12,0.57,0,0,0.15,0,0,-0.01,0,25.01,0.11,0,0.29,0,5.36,0,0,8.46,0,0,0,-1.34,0,0.96,90.93,0.85,2.75,0,8403.43,0.09,86.99,-0.08,20.6,66.5,37.82,0,3.64,16,0,0,0.5,0,0,1.89,0,2579.74,76.68,0.86,6.51,0,6.72,0,-1.75,0,0.38,0,2.32,48.74,-0.01,0.29,-1.41,37.82,0.29,0,0.11,-0.09,0,0,3.68,1.09,2.76,4.38,0,0,902.09,-0.2,0,37.82,0,0,0.01,0,0,0,0,0,0,0,56.59,0,0,0,19.76,0,0,0,0.71,6.04,-1.52,162.31,3.34,0,3.71,0,0,0,0,0,1.21,0,6.14,2.51,2.66,52.33,0.29,1,-0.04,0,0,0,0.08,-0.09,29.62,3.64,0.52,0.42,0,20,0.07,211.58,3,0,0,0,0,0.01,0.14,0,4.94,0.6,0,3.3,0.35,1.4,2.75,0,0,0.14,1.5,0,0,0.87,0,0.3,0.12,0,0,0,7,0.76,0,2.76,1.44,174.55,0.74,1.81,23.09,-121.07,0,0.03,0.6,0,8.01,378.74,1.23,12.11,1.3,1.06,2.3,14.51,165.54,0 +UMLKV0100,L,"2,4,4-TRIMETHYL-1-PENTENE",C8H16,Olefin (alkene) with single C=C double bond,Olefins,107-39-1,7868,CC(=C)CC(C)(C)C,0.3684,0,2.16,0.53,-1.2,-2.43,0,0.4,0,0,0,0.26,0,0,0,0,0.21,0.5,0.42,0,0,0.07,0,0.5,0.54,0,0,1.97,0.37,-3.34,0.42,0,0,0,0,2.5,0,0,0,24.29,10.93,73.74,0.08,327.95,1,0,0,0,0.97,2.92,0,0,0,0,1.89,24.29,0.42,0,0.57,0,24.13,5,0,0,0,0,3.37,0.27,34.07,0,0.84,0,5.14,0.98,0,1.19,0,0,0,0,1.5,0.67,0.97,1.63,0,3.84,0.92,0,0,34.62,0,0,2.53,135.23,0,0,0,1.02,0,0,21.91,0,0,0,1,18.43,47.08,0,0.94,243.69,2.16,0,0,0,9.74,0,1.28,0,16.1,0,4.11,0.35,7.16,0,0,208.71,0,5.02,8.38,0,0,0,0,0,0,0,0,-1,-0.19,1.96,0,0,4.19,4.67,0,-3.34,1,0,8,0.92,-1851.05,0,3.22,0,0,0,8,0,0.45,0.26,0,161.89,0,2.22,0,10.71,0,0,0,45,3.75,9.23,0,0,1.55,0.51,2.57,1.15,0,0.51,0,0,0,0,0,175.12,167.82,0,-0.71,2.27,-0.02,0,0,0,0,10.72,0,4,0,0.39,0,0,0.43,0.57,0,0.53,0,0,0,0,0.43,0,0,22,145.11,0,17.92,32.2,0,4.5,0.5,1,1.13,0,3.78,0,0,0,0,29.99,0,0,0,6.13,0,184.92,0.45,-1,10.03,3.17,0,32.2,0.35,0,0.83,0,7.9,3.02,0,31.6,2.34,1,1.04,0.62,38.16,0.42,0,6.73,0,1.67,0,0.86,0,12.06,0,2.64,2.72,0,0,450.25,0,2.44,0,0,554.72,0,0,0.13,0,6.78,0,1.77,0,144.43,0,6.46,13.54,4.84,0,1.66,1.74,0,0.05,0,0.84,0,3.06,0,0,0,0,1.13,0,0,5053.04,68,287.22,1.11,54.16,0,0,0,0,0,0,0,0,2.52,2.68,38.13,36.75,0.68,7.09,0,0,0,1.06,0,0,14.39,0,0,24.29,1,0,0,0,0,425.95,0.37,0.07,11.71,0,0.02,5.96,0.02,0,1,0,0,0,5.49,0,3.75,0,32.2,0,0,0,0,-4.35,0,0,24.66,0,2.33,0,1.27,0,-0.31,0,0.42,0,1.14,0,2.2,28.58,0,0.02,0,1.78,0,0,0.53,0,14.28,0,0,0,0,0,0,2.15,4.02,0,0,0,3.69,0,0,0.35,-995.43,0,4.51,0.12,0,160.37,0,5.37,0,0,0.63,0.02,-8.28,0.5,4.01,2.83,0,-0.09,0,0,17.03,0,10.41,6,4.32,0,8321.29,0,0,0.02,0,0,0,1125.64,10.3,0,-0.71,0,0.05,0,0.57,0.07,0,0.92,0.65,4.38,0,0,0,24.29,0,0,0,0,0,0,0,0,379.16,0,0,6,0,0.4,112.13,0.87,0,0,1.02,0,38.62,5.35,0,0,0,0,0.35,0,0.55,0.29,0,8.64,399.53,0,0,0,0,1290.35,0,12.52,0,0.45,0,4.02,2.61,0,0,0.36,4.58,0.35,3.21,0.32,0,45,34,1.86,1.67,5.36,1.06,0,0,0,0.18,0,0.35,0,7.71,1.93,2.53,2.38,16.1,2,0.87,0,1.04,1.81,-8.82,0.25,0.57,0,0,0.97,0,0,0,3.3,2.31,0.2,2.01,0,0,5,0.58,0,0.01,0,0,0,0,0,0,4.84,0,645.69,16.1,0.02,2.26,3.61,7510.21,0,0.31,-0.16,0,0,2.7,0,0.14,0,0.35,1.75,0,169.4,7.12,0,32.53,0,0,0,0,3.24,0,0,0,0,8,0.5,1,7.65,0,0,0,0,3885.48,2.08,0,0,8.29,28.06,-1.11,0,0,3.76,0,9.47,0,0,0,0.94,0,4.17,2.08,0,0,0,19.58,0,0,4.02,0,0,55.05,3973.04,25.44,0,0,0.29,8.92,3.56,1.37,6.88,0,0,0,76,2.24,1,22.14,0,0.15,0,0.33,1.92,13.25,99.07,0,0,0.55,0,0,0.92,0,0.03,0.84,0.35,0,0,0.37,0,0,0.01,0.67,24.46,32.08,3.55,0,3.63,5.42,0.49,150.51,0.61,0,0,0,0,29.99,1674.79,0,0,0,8.11,0,0.8,0,3.23,0,5.36,3.54,2.77,0,0,0,1.13,0.58,0,0,3.17,2.08,0,0,0.65,17.03,0,0,5.35,0,0,0,2.13,0.27,3.22,0,0.7,0.36,0,11,0,9.63,0,-0.13,-0.3,0,0,0,6.8,0.01,12.33,0,7830.73,0,0,1425.81,0.44,6,0,0,0,0,4,0.15,0.52,0.37,6.72,0,0.23,0,2,0.29,0,0,0,29.99,0,15.18,0.44,0,0,0,1.22,0.39,0,0.35,0,0,0,17.03,3.75,10.23,0,0.53,5,2.55,1,0,0,1.97,0.4,1.21,4.36,0.62,6.85,17.6,3.84,2,0,0.86,0.53,0.84,0,0,-0.09,4.02,0,29.99,0.92,3.42,1.46,0,0,11.13,0,0,0,23.32,0.83,0,2.83,2.3,0,0,0,0,0,0.37,-0.01,2.41,4.92,0,0.94,0,0.35,0,2.46,2.72,0,2.62,184.23,0.26,787.59,0,1.7,0.12,0,0.75,0,0,6.59,0,0,0,13.45,25.01,0,-1,0,32.2,0,0,4.83,1.39,-0.48,0.97,0,0,0,0,2.62,0,4.32,0,895.41,0,0.5,0,-0.47,2.59,0,24.75,0,0.37,5.03,0,0,4.02,0.49,0.42,0.55,1.95,3.42,0.21,0.35,8,21.8,16.1,16.1,0,0,0,0,0,2.71,5.35,-22.25,29.16,0.7,2.84,0,1.62,2.15,75.32,0.44,0.2,0.59,1.02,0,0,3.26,0,0,1.25,48.77,0,50.03,6.99,0,1.03,8.52,0,1.46,0,11.44,0,0,-0.09,0,0,0.5,0,0,0,8.74,0.83,0,32.2,0,0,1.7,3.75,0,0.06,-1,0,-0.16,-0.22,0.15,7.68,20.01,0,59.44,517.11,0,0,6735.6,0.62,23,0.96,0,4.84,0,0.63,0,0,0,0,0,0,0,0,0,1.95,0,0.55,0,0,7.08,0,-0.11,0.47,-3.54,-7.38,0,0,1.55,0,3.75,0,0,0.07,7.95,2.16,0,0.22,11.89,2.07,0.22,2.72,-0.71,0,34.56,0.63,0,0,15.54,0,0,0.83,0,0,0,0,0,0,0,-1650.93,0,0,0,0,0,0,1.5,5.55,0,690.12,0,-2.5,0,0,6.58,1.92,0,0,0,3.6,-2.94,2.89,53.21,0,24.55,0.44,1203.56,0,0,0,2.61,1.5,0,0.79,0.74,0,0.49,0,0.35,1.94,0,0,0.63,-3.34,6.35,0.07,6613,0.53,1.58,0,0.99,0,0,0,0,0,0,-2.34,0.21,0,24,0,32.2,0,459.53,0,4.26,2.51,22.26,45.93,0,0,0,3.67,0,0,-0.18,-0.17,8.17,0,0.08,0.62,0.01,0,0,4.02,5.12,0,0,7.23,4,-0.09,0,4.1,-0.06,0,0.91,1.07,0,0,25.44,0,0.01,0.06,0,0,3.84,2,2.16,7,0,0.21,0,0.75,2.23,1.98,0,0,4,0,0,0,37.34,0.97,2.46,3.06,-26.9,0.14,0,0,1.81,0,0.6,1.95,0,0,302.33,-0.45,0,22,0,1,3.96,619.99,0.29,0,0,5.77,0.06,0,0,0.22,0.58,0.89,47.59,0,1.21,1.75,0,9,0.21,0,0,605.33,166.67,9.84,0,0.62,0.49,0,0.37,0,0,2.46,0,2.04,0.68,281.44,0,0,0,-100.06,0,0,1.95,0,0,0,19.58,0,0,1.66,-887.82,0.45,0,3.84,0.5,0.13,1.77,1200.68,16.72,26.9,0,0,766.75,372.23,1,0,1.35,0,2.72,0,0,-0.01,0,0,3.75,16.1,0.12,0.54,0,0.73,0,0.42,0,23.03,0,1.34,23.1,3.65,16.1,2.12,0,0.57,0,0,0,1.51,0,0,49.38,0,112.25,27.33,0,0,0,1.15,2.16,0,0,31.08,0,0,0,16.1,3.44,7.2,380.23,339.67,7.21,0.79,0,297.58,1.4,0,17.49,1.25,0.06,0,0,0,16.1,17.23,-53.81,4,0.26,0,0.54,0,4,0,68,0,0,0,39.88,0.42,0,157.45,0.1,1.55,0,0,80.84,1.9,0,10.28,0,0.35,0.16,0.14,-19.14,0,29.99,0,-7.56,0,0,0,0,1,0.87,0,0,0,49.02,0,3.63,0,29.43,23.47,0,0,0,8.18,3.5,63.42,0.5,0,1.59,24.29,1.58,22.04,0.57,0,4.32,0,0,15.02,4.35,0,0,5.1,3.52,3.68,5.37,0,0,0,0,0,0,16.1,1.23,4,0.61,0.63,66,0,22.08,2.85,0,0,3.35,9.8,0,0,0.97,0,2.72,1,0,-0.17,0,0,-0.71,0,16.88,0,32.2,0,0,1170.37,0,0.56,608,0,0,0,0,2.5,0,1,0,0.04,0,0,0,66.28,234.88,0,0,0,-9.83,0,0,0.15,0,0,0,0.52,0,0,0,0.08,0.01,1.94,36,0,0.02,0,108.25,0,0,0,0.35,0,16.1,0.24,0,0,0,0,-35.6,0,3.25,0,0.35,54.57,153.12,0,0,0,1.94,10.95,0,4,1.5,3.77,0,0,0,-2.08,0,3.12,0.49,0,10,0,0,0,0,0,0,0,1.08,0,0.1,0,1.22,1.45,0,-3.34,0,34.07,144.29,3.32,7.84,0,1.69,0,0,0,0,3786.31,0,0,0,29.99,16.1,1.28,0,1,1.12,1.69,4800.4,0,0.05,0,0,0.85,0,1.28,0.76,-0.51,0,0,0,0.76,6.16,0,0.2,0,0.5,17.48,9.86,1,2.83,-0.09,0,1.56,0,47.99,0,6.4,1.87,2.53,21.16,0,0,0,0.43,0,0.17,0.13,0,0.12,0,1.23,0.01,0,0,2.75,5.99,0,-44.95,2.83,0.16,74.61,0,1.64,0,-0.01,0.35,0.04,0,0,2.72,2,0,1.95,0,16.3,24.45,0,0,447.76,7.25,0,0,0,0,1.29,0,-2.08,8.99,0,0,2.36,0,1.13,3.17,291.68,24.45,0,0.82,6.21,22.93,0,5.42,0,1.02,3337.52,0,6043.52,0,0,0,8.47,0,15.13,-1.02,0,32.2,1.19,0.36,0.1,0.11,0,0,2.75,0.48,0,3.84,0,0,0.77,0.62,0,0,1.62,0,0.92,1.67,32.2,0,0,0,2.57,0,5.06,1.62,3.53,0.05,6.18,0,1.21,0,1.13,0,0,5.47,0,0,0.42,1.95,0.54,-3.34,15.42,0,0,0,0,0,0,0,0,-0.01,0,1.48,0,0,0,0,0.58,0.09,1,0,0.58,0.4,45.72,0.43,8.88,-1.21,0,0,0,0.15,0,2.84,0.55,0,0,0.05,0,0,-0.63,0,0,0.5,0,1.11,0,5.69,0,0,0,0,0,0,6.37,0,0.96,0,0.37,2.87,0,14184.46,0.14,114.74,-0.71,17.48,75,32.2,0,-40.09,16,0,0,0,0,0,2.33,0,1398.77,98.79,0.6,6.54,0,3.86,0,-3.34,0,1.02,0,0,49.98,-0.05,0.2,4.3,32.2,0,0,0.25,-0.86,0,0.13,3.72,0.42,2.33,8.75,0,0,1097.06,0.5,0,32.2,1,0,0,0,0,0,0,0,0,0,34.56,0,0,0,17.03,0,0,0,0.71,6.41,-2.44,150.59,-50.03,0,3.56,0,0,0,0,0,1.25,0,6.17,2.41,4.16,52.33,0.29,1,0.11,0,0,0,0,-0.07,24.29,1.28,0,0.27,0,19.43,-1,157.48,0,0,0,0,0,0.01,0.19,0,4.26,0.6,0,2.88,0.35,1.28,2.7,0,0,0.26,1.5,0,0,0,0,0.66,0.27,0,0,0,7,0.36,0,2.98,0.69,174.7,0.35,2.2,24.81,242.13,0.42,0.36,0.91,0,4.02,453.24,0.92,12.11,1.49,0.37,2.56,12.11,165.54,0 +UMLKV0101,L,"2,4,4-TRIMETHYL-2-PENTENE",C8H16,Olefin (alkene) with single C=C double bond,octenes,107-40-4,7869,CC(=CC(C)(C)C)C,0.3648,0,2.16,0.5,-1.76,-2.43,0,0.4,0,0,0,0.26,0,0,0,0,0.25,0.5,0.36,0,0,0.07,0,0.46,0.54,0,0,1.97,0.37,-5.3,0.42,0,0,0,0,2.72,0,0,0,21.99,12.76,73.74,0.07,403.53,1,0,0,0,0.95,2.92,0,0,0,0,1.89,21.99,0.42,0,0.57,0,23.3,5,0,0,0,0,3.33,0.27,34.07,0,1.2,0,4.89,0.87,0,1.42,0,0,0,0,1.5,0.76,0.96,1.63,0,0,0.87,0,0,27.33,0,0,2.56,141.95,0,0,0,1.02,0,0,25.21,0,0,0,0.73,20.59,40.91,0,0.94,248.24,2.16,0,0,0,9.74,0,1.4,0,15.18,0,4.11,0.31,7.16,0,0,208.71,0,3.88,8.38,0,0,0,0,0,1,0,0,-1,-0.18,1.7,0,0,5.14,4.67,0,-5.3,1,0,8,0.92,-1700.96,0,3.22,0,0,0,8,0,0.41,0.26,0,161.89,0,2.21,0,10.71,0,0,0,45,3.12,9.23,0,0,1.54,0.43,2.49,1.25,0,0.51,0,0,0,0,0,173.45,167.82,0,-0.69,2,-0.02,0,0,0,0,12.51,0,5,0,0.29,0,0,0.37,0.58,0,0.53,0,0,0,0,0.38,0,0,22,145.11,0,15.9,30.35,0,4.5,0.5,1,1.13,0,3.95,0,0,0,0,24.99,0,0,0,4.8,0,184.92,0.47,-1,9.69,2.31,0,30.35,0,0,0.89,0,7.87,2.91,0,31.6,2.34,0,1.06,0.67,39.23,0.52,0,6.73,0,1.34,0,0.81,0,13.38,0,2.28,2.57,0,0,525.3,1,2.37,0,0,494.65,0,0,0.13,0,6.78,0,1.76,0,146.24,0,4.51,15.26,3.89,0,1.66,1.75,0,0.04,0,0.94,0,3.08,0,0,0,0,0,0,0,5512.41,59.25,269.86,1.11,53.49,0,0,0,0,0,0,0,0,2.52,4.01,27.88,40.09,0.72,7.08,0,0,0,1.06,0,0,14.39,0,0,21.99,1,0,0,0,0,424.99,0.45,0.07,11.75,0,0.03,6.09,0,0,0,0,0,0,11.81,0,3.12,0,30.35,0,0,0,0,-4.35,0,0,20.37,0,2.33,0,1.28,0,-0.31,0,0.42,0,1.16,0,2.2,30.44,0,0,0,1.78,0,0,0.59,0,14.28,0,0,0,0,0,0,2.1,3.79,0,0,0,3.59,0,0,0,-914.72,0,3.48,0.13,0,158.38,0,5.31,0,0,0.63,0,-7.6,0.4,4.01,2.47,0,-0.09,0,0,17.03,0,9.66,6,4.32,0,9985.55,0,0,0,0,0,0,1350.76,9.12,0,-0.69,0,0.06,0,0.57,0.07,0,0.87,0.65,3.54,0,0,0,21.99,0,0,0,0,0,0,0,0,379,0,0,6,0,0.4,112.13,0.88,0,0,1.02,0,38.62,5.29,0,0,0,0,0.35,0,0.63,0.14,0,8.64,435.86,0,0,0,0,1254.03,0,12.5,0,0.45,0,3.79,2.97,0,0,0.36,3.75,0.44,3.15,0.3,0,54,34,1.86,2.69,5.3,1.06,0,0,0,0.15,0,0.25,0,10.4,1.86,2.56,2.46,15.18,2,0.81,0,1.13,1.65,-8.27,0.39,0.57,0,0,1.06,0,0,0,3.3,2.26,0.2,2.35,0,0,5,0.5,0,0.02,0,0,0,0,0,0,4.84,0,645.69,15.18,0,2.33,3.64,7166,0,0.31,-0.15,0,0,2.7,0,0.31,0,0.35,2.12,0,169.68,7.12,0,26.15,0,0,0,0,3.19,0,0,0,0,8,0.5,1,6.54,0,0,0,0,3885.48,1.86,0,0,8.51,28.06,-1.09,0,0,5.03,0,8.41,0,0,0,0.94,0,4.17,2.04,0,0,0,21.74,0,0,3.79,0,0,46.67,3973.04,25.44,0,0,0.29,9.23,3.56,1.97,6.88,0,0,0,77.25,2.23,1,22.77,0,0.14,0,0.33,1.88,14.21,130.94,0,0,0.43,0,0,0.87,0,0.02,0.27,0.31,0,0,0.45,0,0,0.01,0.67,26.15,24.77,3.55,0,3.65,5.42,0.42,120.99,0.61,0,0,0,0,24.99,1663.7,0,0,0,8.11,0,0.82,0,2.55,0,5.31,3.53,3.68,0,0,0,0,0.57,0,0,3.11,2.1,0,0,0.67,17.03,0,0,5.29,0,0,0,3.05,0.19,3.27,0,0.7,0.36,0,11,0,9.63,0,-0.11,-0.21,0,0,0,4.18,0.01,12.33,0,7371.36,0,0,1125.64,0.44,6,0,0,0,0.25,3,0.15,0.54,0.65,6.72,0,0.24,0,2,0.29,0,0,0,24.99,0,13.9,0.44,0,0,0,1.22,0.38,0,0.29,0,0,0,17.03,3.12,6.96,0,0.53,5,2.52,1,0,0,3.67,0.4,1.21,4.36,0.54,6.87,15.63,2.27,2,0,0.86,0.93,0.27,0,0,-0.09,3.79,0,24.99,0.87,3.42,1.43,0,0,11.16,0,0,0,23.39,0.72,0,2.83,2.56,0,0,0,0,0,0.36,-0.01,2.41,3.95,0,1.35,0,0.29,0,2.46,2.57,0,2.88,184.23,0.3,787.29,0,1.17,0.12,0,0.75,0,0,6.63,0,0,0,13.45,25.01,0,-1,0,30.35,0,0,3.05,1.35,-0.2,0.97,0,0,0,0,2.7,0,8.71,0,719.75,0,0.5,0,-0.6,2.59,0,24.75,0,0.45,6.04,0,0,3.79,0.49,0.42,0.55,1.94,3.42,0.25,0,8,21.8,15.18,15.18,0,0,0,0,0,2.71,5.3,-33.65,29.16,0.7,2.84,0,1.62,1.73,112.14,0.63,0.2,0.53,1.02,0,0,3.21,0,0,1.55,48.77,0,50.03,6.99,0,1.04,9,0,1.44,0,10.45,0,0,-0.09,0,0,0.5,0,0,0,8.74,0.89,0,30.35,0,0,1.71,3.12,0,0.06,-1,0,-0.16,-0.22,0.12,7.68,24.01,0,56.11,399.34,0,0,6651.95,0.54,23,0.96,0,3.89,0,0.6,0,0,0,0,0,0,0,0,0,2.4,0,0.55,0,0,7.08,0,-0.11,0.4,-4.37,-8.05,0,0,1.53,0,3.12,0,0,0.1,7.11,2.16,0,0.18,11.89,2.13,0.22,2.57,-0.69,0,34.56,0.63,0,0,18.11,0,0,0.83,0,0,0,0,0,0,0,-1801.02,0,0,0,0,0,0,1.5,7.35,0,532.94,0,-2.5,0,0,6.58,1.87,0,0,0,3.6,-2.58,3.62,52,0,24.63,0.44,1203.56,0,0,0,2.6,1.5,0,0.79,0.75,0,0.45,0,0.31,1.94,0,0,0.63,-5.3,6.36,0.07,6644.79,0.53,3.7,0,0.97,0,0,0,0,0,0,-2.34,0.25,0,24,0,30.35,0,532.22,0.25,4.26,2.5,18.8,57.13,0,0,0,3.67,0,0,-0.15,-0.17,8.4,0,0.08,0.54,0.01,0,0,3.79,3.67,0,0,6.44,4,-0.09,0,5.18,-0.05,0,0.91,1.08,0,0,25.44,0,0.01,0.06,0,0,0,1,2.16,7,0,0.25,0,0.75,2.24,1.85,0,0,4,0,0,0,37.34,0.73,2.46,3.52,-26.9,0.19,0,0,1.84,0,0.59,1.94,1,0,362.8,-0.45,0,22,0,1,4.4,672.61,0.67,0,0,6.73,0.12,0,0,0.22,0.5,0.95,44.34,0,1.21,2.12,0,10.52,0.25,0,0,726.4,166.67,11.27,0,0.54,1.2,0,0.45,0,0,1.7,0,2.04,0.67,408.37,0,0,0,-100.06,0,0,1.94,0,0,0,21.74,0,0,1.62,-968.53,0.41,0,0,0.5,0.13,4.15,1200.68,15.58,26.9,0,0,605.33,350.88,0,0,1.35,0,2.57,0,0,-0.01,0,0,3.12,15.18,0.14,0.55,0,0.78,0,0.36,0,23.03,0,1.3,23.1,3.67,15.18,2.61,0,0.57,0,0,0,1.5,0,0,38.51,0,97.5,32.8,0,0,0,1.12,2.16,0,0,31.08,0,0,0,15.18,3.41,7.2,458.01,402.46,7.21,0.69,0,297.18,1.36,0,17.49,1.25,0.07,0,0,0,15.18,17.26,-53.81,5,0.26,0,0.54,0,4,0,59.25,0,0,0,39.61,0.42,0,158.21,0.12,1.51,0,0.25,80.47,2.36,0,8.99,0,0.31,0.15,0.13,-18.67,0,24.99,0,-13.54,0,0,0,0,1,0.76,0,0,0,38.36,0,3.64,0,29.43,24.33,0,0,0,8.2,3.5,54.66,0.5,0,1.58,21.99,1.54,22.04,0.57,0,4.32,0,0,15.04,2.77,0,0,5.1,3.52,3.59,5.37,0,0,0,0,0,0,15.18,1.23,4,0.61,0.73,66,0,22.08,2.84,0,0,3.34,10.01,0,0,0.95,0,2.57,1,0,-0.19,0,0,-0.69,0,15.2,0,30.35,0,2.27,1170.37,0,0.56,415.05,0,0,0,0,2.5,0,1,0,0.05,0,0,0,62.94,256.23,0,0,0,-7.38,0,0,0.22,0,0,0,0.54,0,0,0,0.08,0.01,2.31,36,0,0,0,103,0,0,0,0.31,0,15.18,0.24,0,0,0,0,-34.71,0,3.24,0,0.35,42.14,153.12,0,0,0,2.43,10.98,0,3.75,1.5,3.78,0,0,0,-2.08,0,3.12,0.45,0,10,0,0,0,0,0,0,0,0.84,0,0.3,0,1.69,1.23,0,-5.3,0,34.07,144.29,3.23,6.95,0,1.68,0,0,0,0,4130.52,0,0,0,24.99,15.18,1.4,0,1,1.12,2.63,4800.4,0,0.04,0,0,0.85,0,1.4,0.76,-0.76,0,0,0,0.76,6.17,0,0.2,0,0.5,16.19,6.36,0,2.83,-0.09,0,1.51,0,77.11,0,7.34,2.06,2.56,16.71,0,0,0,0.43,0,0.14,0.13,0,0.09,0,1.23,0.01,0,0,2.84,7.96,0,-41.31,2.47,0.15,81.21,0,2.23,0,-0.01,0.25,0.04,0,0,2.57,2,0,1.94,0,31.03,19.15,0,0,279.2,7.25,0,0,0,0,1.27,0,-2.08,9.08,0,0,2.26,0,1.13,2.31,325.35,19.15,0,0.82,6.22,23,0,5.42,0,1.02,3337.52,0,5847.42,0,0,0,7.46,0,18.55,-0.79,0,30.35,1.19,0.36,0.08,0.1,0,0,2.71,0.48,0,2.27,0,0,1.15,0.75,0,0,1.62,0,0.92,1.26,30.35,0,0,0,6.05,0,5.06,1.62,3.53,0.06,6.18,0,1.21,0,0,0,0,5.23,0,0,0.36,1.94,0.53,-5.3,14.92,0,0,0,0,0,0,0,0,-0.01,0,1.49,0,0,0,0,0.58,0,0,0,0.57,0.35,54.87,0.37,12.34,-1.21,0,0,0,0.16,0,2.84,0.55,0,0,0.1,0,0,-0.9,0,0,0.5,0,1.1,0,5.69,0,0,0,0,0,0,5.03,0,0.96,0,0.44,3.98,0,12488.4,0.12,114.74,-0.69,16.19,72,30.35,0,-43.74,16,0,0,0,0,0,2.41,0,1678.52,117.78,0.6,6.51,0,5.28,0,-5.3,0,1.03,0,0,44.68,-0.06,0.2,4.49,30.35,0,0,0.25,-0.84,0,0.13,3.74,0.51,2.33,10.89,0,0,1099.01,0.5,0,30.35,1,0,0,0,0,0,0,0,0,0,34.56,0,0,2.27,17.03,0,0,0,0.71,6.58,-1.84,150.44,-50.03,0,3.82,2.27,0,0,0,0,1.25,0,6.15,2.41,4.16,52.33,0.24,1,0.11,0,0,0,0,-0.08,21.99,1.89,0,0.27,0,20.32,-1,175.6,0,0,0,0,0,0.01,0.19,0,4.26,0.6,0,2.87,0.25,1.4,2.7,0,0,0.24,1.5,0,0,0,0,0.58,0.26,0,0,0,7,0.36,0,3.61,0.72,240.97,0.24,2.15,25.59,282.49,0.36,0.31,0.87,0,7.96,492.74,0.87,12.11,1.49,0.45,2.64,12.11,165.54,0 +UMLKV0102,L,1-NONENE,C9H18,Olefin (alkene) with single C=C double bond,Olefins,124-11-8,31285,CCCCCCCC=C,0.7009,0,0.9,0.55,-4.49,-2.43,0,0.26,0,0,0,0.06,0,0,0,0,-0.25,0,0,0,0,0.03,0,0.5,0.61,0,0,0,0.35,-2.75,0.4,0,0.87,9.68,0,2.78,0,0,0,43.08,-14.58,70.57,0,328.17,2,0,0,0,0.99,3.46,0,0,0,0,1.86,43.08,0.42,0,0.9,0,47.15,6,0,207.99,0,0,3.48,0.36,55.48,2.07,7.96,58.51,5.74,0.78,0,1.18,0,1.52,0,0,1.5,0.51,0.28,0.73,0,3.68,1.4,0,0,0,0,0,3.12,230.97,0,0,0,16.59,0,0,20.21,0,0,0,0.34,23.51,80.24,0,0.04,297.76,0.9,0,0,0,9.37,0,0,0,26.69,0,4.85,0,6.97,0,0,209.75,0,4.89,7.31,0,0,6.91,7.32,1.9,1,0.83,0,0,-0.01,2.97,0.89,0,-1.42,4.67,0,-2.75,1,0.08,9,0.92,-50.03,0,0,0,0,1.09,9,657.76,0.42,0.06,0,161.89,0,2.24,0.6,16.45,0,0.12,0.01,96,7.02,9.24,170.04,17.03,1.66,1.25,2.29,1.01,0,0.51,0,0,0,0,0,166.43,188.8,0,-0.02,1.49,-0.02,0,0,0,0.83,-12.51,0,1,0,1.13,0,35,0.63,1.42,0.4,0.54,0,0.83,0.07,0.05,0,0,0,25,145.02,0.87,31.61,53.39,66.76,5,0.5,0,1.18,0,3.99,0.01,0,0,0,63.14,0,0,0,7.73,0,167.4,0,0,0.18,1.86,0,53.39,0.38,0,0.3,0,8.87,5.24,0,35.55,2.45,1,0.89,1.44,35.06,0.09,0,6.73,0,2.99,16.5,0.78,0.01,21.75,0,3.45,3.73,0,0,-600.34,1,2.12,0,-0.04,396.64,0,0,0,0,6.95,0,1.99,0,104.47,0,5.69,18.25,9.61,0,1.76,1.68,331.4,0,0,0.63,12.06,4.02,0,0.29,0,0,1.41,0,0,8007.65,95.36,432.49,0.92,58.49,0,0,0,0,0,0.45,3.01,0,8,2.22,56.89,44.1,0,7.1,0,0,0,1.12,0,0,16.19,0,0,43.08,0,0,0,0,0.06,1360.36,0.91,0,15.99,0,1.03,5.11,0.05,0,6,0,0,0,4.27,1.7,7.02,0,53.39,0,0.83,0,0,-3.85,0,0,26.35,0,2.56,0.34,0.96,0,-0.33,0,0.5,0,0.38,0,2.3,5.61,0,0.05,1.58,1.87,0.01,0,1.33,0,16.83,0,0,0,0,1971.52,0,1.76,5.93,0,0,0,2.49,1.67,0,0.38,-26.9,2721.21,4.97,0.1,0,142.34,0,6.63,0,0,1.15,0.05,-0.22,1.25,3.81,3.02,0.08,-0.08,0,0,27.74,90.71,1.95,7,222224.37,0,6528.7,1.26,0,0.05,0,0,12.01,0,15.69,2.71,-0.02,0,-0.06,71.63,0.9,0.06,0,1.4,0.96,4.52,0,0,0,43.08,0,0.3,0,0,0,0,0,0,1347.35,0,4.35,5,0,0.88,126.14,0.94,0,0,0,0,43.3,6.62,0,0,0,0,0,0,0.38,0.75,4.74,7.67,843.58,1.12,0,0,0,1235.07,0,3.06,0,0.51,0,5.93,2.29,0,0,0.85,0.88,-0.02,3.32,0.27,0.03,59.5,30,1.82,1.04,6.63,1.41,0,0,0.89,0.15,0,0.32,0,12.15,1.78,2.71,2.22,26.69,4,1.26,0,0.89,0,-0.08,4.66,0.06,0,0,0.81,0.85,0,0,0.13,2.13,0.19,-2.68,0,0,9,0.73,0,-0.03,0,0,0.89,0,0,1.6,4.89,0.72,726.4,26.69,0.05,2.1,3.51,6686.24,0,0.26,-0.31,0,0,3.19,0,1.5,0,0.84,1.22,0,57.78,6.95,0,42.03,0,0,0,0,3.35,0,0,0,0,9,0,1,8.01,2.06,0,0,15,4371.16,1.98,0,0,8.03,28.08,-0.01,0,0,5.27,1.79,0,0.08,0,0,0.18,0,4.04,1.67,0,0.01,0,20.33,3.63,0,5.93,6.22,0,86.07,4469.67,44.32,0,0,0.29,8.57,3.43,10.19,6.1,0.27,1.47,0,80.5,23.32,1.53,4.27,1,0.18,0,0.01,4.12,19.78,218.7,0.01,0,0.16,0,0,1.4,0,0.03,0.68,0,7.15,0,0.91,0,0,0.01,0.22,25.6,34.69,11.3,1.61,3.54,11.93,0.19,638.04,0.93,0.04,0,1.1,0,63.14,1395.33,0,0,0,7.22,0,0.73,0,0.87,0,6.63,11.37,5.54,0,0,0,1.2,1.31,0,0,-0.43,1.47,0,0,1.59,27.74,0,0,6.62,0,0,81.64,2.13,0.21,4.16,0,0.7,0.84,0,14.98,3.41,8.51,1,-0.02,0,0,10.66,0,3.08,0,13.88,0.49,10595.73,0.77,0,0,0.9,7,0,0,0,0.32,7,0.02,0.15,-0.14,6.95,0,0.21,0,2,0.29,0,0,0.11,63.14,0,16.17,0.5,5049.74,0,0,1.03,0.88,0,0.38,0,0,0,27.74,7.02,7.73,0,0.54,6,3.47,0,0.02,0,2.53,0.36,1.21,11.03,0.64,6.96,0,3.68,2,0,0.88,0.11,0.68,0,0,-0.08,5.93,0,63.14,1.4,4.41,3.18,0,0,15.13,0,0,0,32.44,1.51,0,13.06,1.95,0,0,0,0,0.74,0.36,-0.01,3.03,118.4,0,8.43,0,0,0,2.65,3.73,0,1.78,207.25,-0.3,788.71,0,0.67,0.27,0,0.13,0,0,11.58,6.93,0,47.5,0,0,0,0,0,53.39,0,0,2.12,1.47,-0.48,1.88,0,0,0,0,2.46,0,3.65,0,995.41,0,0.5,0,-0.09,0,0.44,27.84,0,0.91,0,2,0,5.93,0.55,0.42,0.18,0.95,4.41,-0.25,0.38,9,24.53,26.69,26.69,0,0,1425.63,0,0,2.83,6.62,-64.61,32.8,0.7,2.94,0,0.72,5.83,75.8,0.44,0.19,1.34,0.56,0,0,3.37,0,0,4.29,48.77,0,50.03,6.99,0.72,0.57,13.26,0,0,0,13.93,145.1,3,-0.08,0,0,0,0,6.92,0,7.86,0.3,0,53.39,0,0,1.63,7.02,0,0,0,26.05,0,0,0,7.68,35.08,0,53.12,542.16,0,0.06,6832.29,0.74,26,1.74,0,6.03,0.02,0.45,0.89,0,0.02,0,0,1222.09,0,0,10.83,2.08,0,0.62,0,0,8.77,0,-0.09,0,-8.48,0,0,0,3.38,3.47,7.02,0,0,2.54,1.49,0.9,0,0.18,11.79,2.24,0.22,3.73,-0.02,0.08,2000019.33,0.78,0,0,24.9,0.06,1714.41,0.4,0,0,0,0,0,1.49,0,0,0,0,0,10.66,0,0,1.5,9.18,253.31,819.33,5,-3,0,0,5.94,1.86,0,0,0,11.35,-0.48,7.02,55.25,0,33.94,0.44,1372.04,0,0,0.04,2.93,1.5,0,0.17,0.34,0,0.49,0,0,1.92,0,0,0.22,-2.75,12.72,0,7483.54,0.59,4.07,0,0.94,0,0,0.87,0,0,0.5,-2.07,-0.25,0,27,0,53.39,0,474.34,0.32,6.16,23.54,42.98,122.19,0,0.18,1.64,3.84,0,7.16,-0.14,0,6.89,0,0.52,0.64,1.1,0.51,0,5.93,5.68,0,0,3.96,8,-0.08,0,3.68,0,0,0.91,0.6,0,0,44.32,0,0.01,0,0,0,3.68,6,0.9,8,0.13,-0.25,0,0.78,1.88,1.8,0.89,4.38,4.5,0,0,0.01,42.35,1.6,3.05,2.89,0,0.22,733.55,0,1.68,2.89,0.82,0.95,1,0,270.87,-0.45,0,25,0,0,2.95,594.17,1.88,3570.79,0,-6.73,0.17,0,0.87,0.03,0.73,0.7,48.5,0,1.94,1.73,0,12.13,-0.25,0,0,0,188.44,13.6,0,0.74,3.1,0,0.91,0.03,0,0.87,0,0,0.62,282.55,0,1.01,0,-100.06,0,0,0.95,0,0,124.8,19.03,0,0,1.75,0,0.42,0,3.68,0,0.14,4.34,1350.76,14.69,26.9,0,0,0,446.09,6,0,0.54,0,3.73,168.32,0,0,1.39,0,7.02,26.69,0,0.56,0,0.93,0,0,0,32.23,0,1.45,25.99,3.56,26.69,2.13,0,0.89,0,0,0,1.47,0,0.18,69.86,0.81,84,0,0,0,0,1.12,0.9,0.63,0,95.59,0.09,0,0,26.69,3.54,8,326.82,529.03,6.58,0.55,0,340.61,1.51,0,19.68,1.54,0.11,0,0,0.07,26.69,24.9,-53.81,1,0.06,0,0.54,0,4.17,0,81.65,0.83,0,0,29.07,0.9,0,155.91,-0.03,1.61,0,0.32,68.02,0.72,0,6.2,0,0,0.77,0.05,-0.42,1.07,63.14,0,-34.18,0,0,0.08,0,1,0.64,0,0,0,69.58,0,3.65,0,33.1,4.54,0,0,0,10.58,4,93.16,0,0,1.7,43.08,1.64,24.79,0.9,0,222224.37,0,0,22.09,1.89,0.16,0,11.65,5.97,4.21,6.04,0,0.01,0,2.08,0,0,26.69,0.46,0.5,0,1.94,120,0,24.84,10.57,0.36,0,1.52,10.72,0,0,1.31,0,3.73,1,0,0,0,0,-0.02,0,28.91,0,53.39,2.1,2.01,1316.67,0,0.56,694.57,0,0,0,0,4.14,0,0,0,0.21,0,0,0,61.25,333.76,0,0,0,-0.1,0,0,3.54,0,0,0.44,0.26,0,57.14,1655.13,0.61,0,1.3,45,0,0.05,0,94.25,1.82,0,0,0,0,26.69,0.04,0,0.01,0,0,-0.78,8.45,10.99,0.01,0.47,104.2,166.83,0,0,2.25,4.92,14.86,50.91,5.1,1.5,3.72,0,0.3,0,-30.91,0,10.86,0.49,0,7,0,0,0,113.68,0,0,0,1.05,0,-0.26,0,1.22,1.34,0.87,-2.75,0,55.48,161.58,3.41,4.39,0,0.77,0,6.68,0,2.89,4734.81,1.03,0,0,63.14,26.69,0,0,1,1.01,2.07,5453.39,0,0.06,0,0,0.77,0,0,1.23,0.01,5.38,0,0,0.88,12.56,0,0.21,0,0,18.53,-0.02,1,13.06,-0.08,0,1.62,0,115.64,0,4.39,1.45,2.27,22.68,9.33,0,0,0.43,0,0.25,0.11,0,0,0,1.23,0.01,0,3.93,2.59,9.76,0,-1.21,3.53,0.11,100.73,0,0.8,713.89,-0.02,0.7,0,0.04,0,3.73,1,0,0.95,0,61.18,34.69,0,0.87,514.33,7.25,0,0,0,0,1.22,0,-30.91,7.37,1.58,0,0.9,0,1.46,1.86,413.39,34.69,0,0,12.6,31.97,0,4.92,0,1.71,3770.56,0,5741.61,0,0,0,8.86,0,15.16,0,0,53.39,1.33,0.43,0,0.02,0,0,3.83,0.94,0.16,3.68,0.09,0,1.35,0.58,0,1.4,0.72,0,0.92,2.99,53.39,0,0,0.15,5.45,1.44,4.67,1.63,11.28,-0.06,12.65,0,2.07,0,8.07,0,0,6.59,0.13,0,1.2,0.95,0.59,-2.75,16,0,0,0,0,0,3.64,0,0,-0.01,0,1.63,0,0,0,0,0.29,0.93,1,0,0.66,0.44,646.83,0.63,8.88,0,0,1.2,0.06,0.17,0,3.27,0.54,0,0,0.08,0,0,-0.01,0,0,0,0,0.23,0,5.3,0,0,14.61,0,0,0,0,0,0.96,450.07,3.61,2.67,0,9486.61,0.1,98.64,-0.02,19.05,71.75,53.39,0,0,18,0,0,0,0,0,2.17,0,3728.01,70.23,0.92,7.35,0,4.35,0,-2.75,0,0.56,0,0.5,53.41,0,0.28,-0.17,53.39,2.62,0,0.05,-0.02,0,0,3.66,0.83,2.99,2.24,0.08,0,1040.34,0,0,53.39,0,0,0,0,0,0,0,0,0,0,2000019.33,0,0,2.01,27.74,0,0,0,0.71,6.53,-2.22,165.56,0,0,3.65,2.01,0,0,0,0,1.28,0,6.93,2.61,2.77,52.77,0.29,1,0,0,0,0,0.01,-0.12,43.08,1.77,0.99,0.46,0,25.87,0,295.57,4,0,0,0,0,0.01,0.1,0,6.16,0.6,0,3.85,0.38,2.01,2.83,0,0,0.19,1.5,0,0,1.55,0,0,0.06,0,1,0,8,0.85,0,2.74,1.52,174.61,0.89,1.82,19.3,-322.84,0,0.03,0.89,0,3.49,333.92,1.4,12.21,0.48,0.91,2.2,17.57,165.54,0 +UMLKV0103,L,1-DECENE,C10H20,Olefin (alkene) with single C=C double bond,Olefins,872-05-9,13381,CCCCCCCCC=C,0.8852,0,0.92,0.6,-5.72,-2.43,0,0.33,0,0,0,0.05,0,0,0,0,-0.25,0,0,0,0,0.03,0,0.54,0.68,0,0,0,0.38,-3.2,0.39,0,0.89,9.74,0,2.99,0,0,0,53.52,-16.4,73.97,0,328.15,2,0,0,0,1.09,3.85,0,0,0,0,1.87,53.52,0.43,0,0.91,0,48.9,7,0,270.87,0,0,3.52,0.43,68.69,3.03,11.46,58.9,5.68,0.89,0,1.16,0,2.19,0,0,1.5,0.67,0.3,0.75,0,3.69,1.41,0,0,0,0,0,3.2,264.05,0,0,0,17.57,0,0.14,20.21,0,0,0,0.36,24.3,93.17,0,0.09,300.01,0.92,0,0,0,10.83,0,0,0,33.27,0,5.23,0,6.97,0,0,210.56,0,4.98,7.47,0,0,6.93,7.34,1.73,1,0.87,0,0,-0.01,3.11,0.91,0,-1.5,4.67,0,-3.2,1,0.08,10,0.92,-50.03,0,0,0,0,1.77,10,835.69,0.39,0.05,0,161.89,0,2.25,0.73,20.41,0,0.19,0.01,122,4.92,9.65,168.32,26.05,1.69,1.38,2.44,1.12,0,0.51,0,0,0,0,0,166.14,209.77,4.17,-0.01,1.47,-0.02,0,0,0,0.87,-12.51,0,1,0,1.27,0,47.5,0.63,1.55,1.03,0.55,0,0.87,0,0.13,0,0,0,28,144.95,0.89,36.56,66.54,67.4,5.5,0.44,0,1.28,0,4.17,0,0,0,0,49.22,0,0,0,8.52,0,166.83,0,0,0.51,1.92,0,66.54,0.38,0,0.3,0,9.82,4.89,0,39.5,2.56,1,0.94,1.63,37.97,0.09,0,6.73,0,2.84,16.73,0.77,0.01,23.53,0,3.53,3.9,0,0,-675.38,1,2.29,0,0.03,459.53,0,0,0,0,7.66,0,2.2,0,105.38,0,5.88,18.74,9.41,0,1.8,1.69,737.17,0,0,0.63,15,4.52,0,0.25,0,0,1.42,0,0,9486.61,103.7,440.04,0.93,66.18,0,0,0,0,0,0.48,3.24,0,9,2.61,69.3,53.12,0,7.1,0,0,0,1.22,0,0,17.99,0,0,53.52,0,0,0,0,0.35,1861.96,0.92,0,19.79,0,1.07,5.12,0.04,0,7,0,0,0,4.73,4.14,4.92,0,66.54,0,0.87,0,0,-3.45,0,0,27.86,0,2.72,0.43,0.96,0,-0.35,0,0.51,0,0.27,0,2.4,5.64,0,0.04,1.53,1.88,0,0,1.53,0,18.83,0,0,0,0,1861.96,0,1.97,6.65,0,0,0,2.85,1.58,0,0.38,-26.9,3728.01,4.98,0.09,0,143.44,0,7.56,0,0,1.23,0.04,-0.22,1.28,3.93,2.91,0.57,-0.07,0,0,34.34,95.59,1.97,8,4.94,0,8007.65,1.03,0,0.04,0,0,11.56,0,15.43,6.72,-0.01,0,-0.06,75.06,0.91,0.06,0,1.41,0.97,7.67,0,0,0,53.52,0,0.8,0,0,0,0,0,0,1844.54,0,6.94,6,0.13,0.9,140.16,0.88,0,0,0,0,47.92,7.55,0,0,0,0,0,0,0.55,0.78,8.03,7.82,1040.34,5.07,0,0,0,1431.82,0,3.2,0,0.52,0,6.65,2.39,0,0,0.87,0.9,-0.01,3.36,0.27,0.03,71.75,34,1.83,1.22,7.56,1.48,0,0,0.91,0.14,0,0.32,0,15.75,1.75,2.86,2.4,33.27,5,1.28,0,1.01,0,-0.06,6.64,0.06,0,0,0.94,0.93,0,0,0.11,2.09,0.19,-3.02,0,0,10,0.72,0.02,-0.03,0,0,0.91,0,0,1.72,6.21,0.55,807.11,33.27,0.04,2.3,3.52,7693.04,0,0.28,-0.31,0,0,3.27,0,1.55,0,0.86,1.45,0,66.06,6.96,0,42.12,0,0,0,0,3.39,0,0,0,0,10,0,0.8,8.32,2.48,0,0,16.59,4856.84,1.92,0,0,9.44,29.98,-0.01,0,0,6.12,1.95,0,0.06,0,0,0.09,0,4.17,1.89,0,0,0,23.74,8.81,0,6.65,7.09,0,88.56,4966.3,54.77,0,0,0.29,9.83,3.56,14.69,6.24,0.36,1.3,0,89.75,27.92,1.49,4.3,4.74,0.18,0,0.01,4.5,23.34,243.11,0,0,0.17,0,0,1.41,0,0.02,0.69,0,7.73,0,0.92,0.48,0,0.01,0.22,25.62,34.76,13.78,1.79,3.55,14.44,0.35,661.04,0.94,0.03,0,1.39,0,49.22,1589.04,0,0,0,7.39,0,0.72,0,0.83,0,7.56,13.87,7.01,0,0,0,1.2,1.43,0,0,-0.71,1.46,0,0,1.77,34.34,0,0,7.55,0,0,90.71,2.14,0.2,4.66,0,0.7,0.87,0,18.59,3.77,8.7,2,-0.02,0,0,10.89,0,3.24,0,15.42,0.09,12074.68,0.72,0,0,0.92,8,0,0,0,0.32,8,0.02,0.22,-0.14,6.95,0,0.21,0,2,0.29,0,0,0.11,49.22,0,17.29,0.5,6528.7,0,0,1.21,0.97,0,0.38,0,0,0,34.34,4.92,7.62,0,0.54,7,3.89,0,0.01,0,2.86,0.47,1.21,13.53,0.59,6.96,0,3.69,2,0,0.89,0.13,0.69,0,0,-0.07,6.65,0,49.22,1.41,4.91,3.48,0,0,18.75,0,0,0,39.84,1.76,0,3.9,2.08,0,0,0,0,1.97,0.36,-0.01,3.12,125.96,0,12.14,0,0,0,2.79,3.9,0,1.8,230.28,-0.3,898.94,0,0.73,0.3,0,0.13,0,0,12.86,6.95,0,59.5,0,0,0,0,0,66.54,0,0,2.22,1.46,-0.5,2.02,0,0,0,0,2.62,0,4.08,0,992.07,0,0.5,0,-0.08,0,0.34,30.94,0,0.92,0,3,0,6.65,0.55,0.43,0.17,0.95,4.91,-0.25,0.38,10,27.25,33.27,33.27,0,0.12,1413.37,0,0,2.94,7.55,-80.52,36.45,0.7,3.06,0,0.74,5.97,76.47,0.44,0.19,1.46,0.57,0,0,3.41,0,0,5.33,48.77,0,50.03,6.99,0.13,0.58,13.38,0.05,0,0,16.39,207.99,4,-0.07,0,0,0,0,7.32,0,8.04,0.3,0,66.54,0,0,1.64,4.92,0,0,0,35.08,0,0,0,7.68,44.1,0,62.14,555.14,0,0.06,7745.84,0.7,29,1.83,0,6.03,0.06,0.57,0.91,0,0.01,0,0,1217.24,0,0,63.93,2.2,0,0.68,0,0,11,0,-0.08,0,-10.16,0,0,0,3.69,5.38,4.92,0,0,3.61,1.51,0.92,0,0.17,11.79,2.25,0.22,3.9,-0.01,0.01,49.37,0.91,0,0,28.1,0.39,2721.21,0.41,0,0,0,0,0,1.71,3.08,0,0,0,0,18.5,0,0,1.5,11.76,450.07,818.17,5.31,-3.5,-0.02,0,6.1,1.87,0,0,0,13.84,-0.44,7.54,60.5,0,41.65,0.45,1540.52,0,0,0.01,3.25,1.5,0,0.16,0.33,0,0.53,0,0,1.93,0,0,0.2,-3.2,15.23,0,8407.74,0.66,4.18,0,0.97,0,0,0.89,0,0,0.44,-1.86,-0.25,0,30,0,66.54,0,473.85,0.32,6.87,28.19,49.74,148.72,0,2.11,6.4,3.99,0,8.17,-0.13,0,7.89,0,0.58,0.59,1.53,0.63,0,6.65,5.71,0,0,4.18,9,-0.07,0,3.65,0,0,0.91,0.61,0,0,54.77,0,0.01,0,0,0,3.69,7,0.92,9,0.75,-0.25,0,0.8,2.08,1.76,0.91,4.96,5,0.02,0,0,47.37,1.81,3.14,2.89,0,0.23,825.05,1,1.66,7.15,0.83,0.95,1,0,333.76,-0.45,0,28,0,0,2.97,592.78,1.94,5049.74,0,-6.73,0.17,0,0.89,0.02,0.72,0.82,52.75,0,2.03,1.99,0,14.31,-0.25,0,0,0,210.22,16.04,0,0.7,3.29,0,0.92,0,0,0.87,0,0,0.64,284.31,0,0.94,0,-100.06,0,0,0.95,0,0,138.98,21.32,0,0,1.89,0,0.39,0,3.69,0,0.16,4.46,1500.85,14.23,26.9,0,0,0,508.98,7,0,0.56,0,3.9,167.4,0,0,1.61,0,4.92,33.27,0,0.56,0,0.94,0,0,0,39.61,0,1.48,28.88,3.57,33.27,2.13,0,0.91,0,0,0,1.47,0,0.24,85.47,0.87,96.25,0,0,0,0,1.17,0.92,1.25,0,98.64,0.09,0,0,33.27,3.58,9.14,329.62,563.24,6.74,0.68,0,383.34,1.54,0,21.86,1.6,0.11,0,0,0.06,33.27,30.7,-53.81,1,0.05,0,0.54,0,4.32,0,87.43,0.87,0,0,29.43,0.91,0,155.7,-0.03,1.72,0,0.32,69.27,0.72,0,6.58,0,0,0.76,0.05,-0.37,2.81,49.22,0,-45.35,0,0,0.08,0,1,0.76,0,0,0,85.17,0,3.67,0,36.78,4.57,0,0,0,13.22,4.5,105.99,0,0,1.73,53.52,1.76,27.55,0.91,0,4.94,0,2.81,27.29,1.98,0.03,0,14.16,6.84,4.73,6.71,0,0.03,0,2.23,0.01,0,33.27,0.48,0.5,0,2.16,165,0,27.6,13.06,4.11,0,1.65,12.33,0,0,1.39,0,3.9,1,0,0,0,0,-0.01,0,33.42,0,66.54,1.91,2.01,1462.96,0,0.55,776.22,0,0,0,0,4.25,0,0,0,0.21,0,0,0,70.27,396.64,0,0,-0.19,-0.06,0,0,5.06,0,0,0.08,0.37,0,128.51,1645.6,0.71,0,1.37,55,0,0.04,0,106.5,2.64,0,0,0,0,33.27,0.03,0,0,0,0,-0.69,8.47,13.47,1.09,0.49,108.53,166.43,0,0,2.63,6.14,18.42,51.12,5.66,1.5,3.73,0,0,0,-34.39,0,13.34,0.52,0,8,0,0,0,143.56,0,0,0,1.07,0,-0.26,0,1.22,1.38,0.9,-3.2,0,68.69,178.88,3.44,4.65,0,0.79,0,6.96,0,2.64,5741.61,1.11,0,0,49.22,33.27,0,0,1,1.01,2.37,6106.38,0,0.06,0,0,0.77,0,0,1.3,0.01,5.71,0,0,1,15.07,0,0.2,0.01,0,17.99,0,1,3.9,-0.07,0,1.74,0,131.61,0,4.35,1.45,2.46,24,11.24,0,0,0.43,0,0.25,0.1,0,0,0,1.23,0.01,0,4.45,2.74,12.54,0,-1.21,3.46,0.11,102.25,0,0.81,756.91,-0.02,0.69,0,0.04,0,3.9,1,0,0.95,0,74.13,42.47,0,0.89,576.02,7.25,0,0,0,0,1.23,0,-34.39,7.45,1.78,0,0.93,0,1.53,1.92,431.62,42.47,0,0,15.11,39.28,0,5.06,0,1.96,4203.6,0,6748.41,0,0,0,9.19,0,15.19,0,0,66.54,1.47,0.43,0,0.02,0,0,3.87,0.95,0.13,3.69,0.08,0,1.58,0.58,0,2.22,0.74,0,0.92,2.84,66.54,0,0,0.15,5.6,1.5,4.81,1.63,13.76,-0.07,15.18,0,2.2,0,9.54,0,0,7.31,0.13,0,1.2,0.95,0.66,-3.2,17.5,0,0,0,0,0,5.69,0,0,-0.01,0.8,1.67,0,0,0,0,0.29,0.91,1,0,0.74,0.47,843.58,0.63,8.89,0,0,1.09,0.06,0.17,0,3.35,0.55,0,0,0.08,0,0,0,0,0,0,0,0.07,0,5.45,0,0,13.89,0,0,0,0,0,0.96,646.83,4.5,2.62,0,10965.56,0.1,100.73,-0.01,18.99,84,66.54,0,0,20,0,0,0,0,1.1,2.36,0,4734.81,71.12,0.93,8.13,0,5.29,0,-3.2,0,0.57,0,0.38,57.46,0,0.28,-0.13,66.54,3.72,1.65,0.04,-0.02,0,0,3.67,0.83,3.08,2.25,1.65,0,1237.1,0,0,66.54,0,0,0,0,0,0,0,0,0,0,49.37,0,0,2.01,34.34,0,0,0,0.71,7.23,-2.58,165.41,0,0,3.65,2.01,0,0,0,0,1.37,0,7.68,2.76,3.12,53.12,0.29,1,0,0,0,0,0,-0.14,53.52,2.04,0.96,0.57,0,29.53,0,344.57,5,0,0,0,0,0.01,0.1,0,6.87,0.6,0,4.35,0.38,2.01,2.96,0.21,0,0.18,1.5,0,0,1.67,0,0,0.05,0,1,0,9,0.87,0,2.76,1.7,174.8,0.9,2.02,19.61,-363.2,0,0.21,1.07,0,3.9,337.23,1.41,12.21,0.5,0.92,2.3,18.25,165.54,0 +UMLKV0104,L,1-UNDECENE,C11H22,Olefin (alkene) with single C=C double bond,Olefins,821-95-4,13190,CCCCCCCCCC=C,1.0796,0,0.93,0.6,-4.57,-2.43,0,0.42,0,0,0,0.04,0,0,0,0,-0.25,0,0,0,0,0.02,0,0.54,0.66,0,0,0,0.37,-3.66,0.39,0,0.91,9.77,0,3.19,0,0,0,65.06,-18.22,77.17,0,328.14,2,0,0,0,1.18,4.24,0,0,0,0,1.87,65.06,0.43,0,0.93,0,72.87,8,0,333.76,0,0,3.55,0.52,83.28,4.14,14.91,59.1,5.63,0.99,0,1.15,0,2.92,0,0,1.5,0.8,0.29,0.75,0,3.71,1.42,0,0,0,0,0,3.27,303.67,0,0,0,18.25,0,0.07,20.22,0,0,0,0.38,25.23,106.28,0,0.23,345.67,0.93,0,2.87,0,12.33,0,0,0,40.54,0,5.56,0,6.97,0,0,211.23,0,5.04,7.6,0,0,6.95,7.35,1.67,1,0.9,0,0,-0.01,3.22,0.92,0,-1.58,4.67,0,-3.66,1,0.08,11,0.92,-50.03,0,0,0,0,1.99,11,938.7,0.37,0.04,0,161.89,0,2.26,0.85,24.5,0,0.25,0.01,150,8.79,10.03,167.4,35.08,1.72,1.54,2.58,1.22,0,0.51,0,0,0,0,0,165.93,230.75,2.72,-0.01,1.46,-0.01,0,0,0,0.9,-12.51,0,1,0,1.44,0,59.5,0.64,1.69,1.65,0.55,0,0.9,-0.03,0.09,0,0,0,31,144.89,0.91,41.46,81.08,67.89,6,0.5,0,1.36,0,4.34,0,0,0,0,96.65,0,0,0,9.29,0,166.43,0,0,1,1.98,0,81.08,0.37,0,0.3,0,10.77,6.62,0,43.45,2.67,1,0.99,1.81,40.88,0.09,0,6.73,0,3.48,15.91,0.8,0.01,21.99,0,3.57,5.03,0,0,-750.42,1,2.44,0,0,522.41,0,0,0,0,8.36,0,2.42,0,106.1,0,6.06,19.12,9.28,0,1.82,1.7,936.5,0,0,0.64,16.59,5.02,0,0.25,0,0.01,1.44,0,0,10965.56,110.98,445.79,0.94,73.86,0,0,0,0,0,0.52,5.29,0,10,3,82.79,62.14,0,7.1,0,0,0,1.3,0,0,19.78,0.02,0,65.06,0,0,0,0,0.24,2476.62,0.93,0,23.62,0,1.08,5.12,0.04,0,8,0,0,0,5.23,6.59,8.79,0,81.08,0,0.9,0,0,-3.13,0,0,29.29,0,2.84,0.52,0.97,0,-0.36,0,0.51,0,0.15,0,2.48,5.66,0,0.04,1.49,1.89,0,0,1.73,0,20.83,0,0,0,0,1847.01,0,2.15,7.37,0,0,0,3.2,1.53,0,0.37,-26.9,4734.81,4.98,0.09,0,144.32,0,8.49,0,0,1.3,0.04,-0.22,1.3,4.04,2.81,0.4,-0.06,0,0,41.64,98.64,1.99,9,181820.91,0,9486.61,0.99,0,0.04,0,0,11.33,0,15.18,11.25,-0.01,0,-0.06,75.64,0.93,0.05,0,1.42,0.97,3.86,0,0,0,65.06,0,1.33,1,0,0,0,0,0,2457.89,0,10.33,7,0.07,0.92,154.17,0.96,0,0,0,0,52.54,8.48,0,0,0,0,0,0,0.7,0.8,9.17,7.95,1237.1,6.15,0,0,0,1628.58,0,3.31,0,0.52,0,7.37,1.98,0,0,0.89,0.92,-0.01,3.39,0.27,0.03,84,38,1.84,1.4,8.48,1.53,0,0,0.92,0.13,0,0.31,0,19.47,1.73,2.97,2.56,40.54,5,1.29,0,1.11,0,-0.05,8.66,0.05,0,0,1.05,1.03,0,0,0.1,2.05,0.18,-3.35,0,0,11,0.71,0.02,-0.03,0,0,0.92,0,0,1.72,7.4,0.59,887.82,40.54,0.04,2.47,3.53,8699.84,0,0.27,-0.31,0,0,3.34,0,1.56,0,0.88,1.68,0,71.46,6.96,0,42.18,0,0,0,0,3.42,0,0,0,0,11,0,1,8.61,4,0,0,17.57,5342.53,1.86,0,0,10.9,31.78,0,0,0,6.98,2.08,0,0.07,0,0,0.03,0,4.29,2.09,0,0,0,27.3,14.79,0,7.37,8.08,0,90.46,5462.93,66.33,0,0,0.29,11.09,3.66,19.1,6.37,0.45,1.17,0,99,34.39,1.47,4.31,5.71,0.18,0,0.01,4.89,26.9,259.4,0,0,0.18,0,0,1.42,0,0.02,0.71,0,8.05,0,0.93,0.28,0,0.01,0.22,25.63,34.81,16.58,1.95,3.56,17.22,0.5,676.79,0.95,0.03,0,1.61,0,96.65,1782.75,0,0,0,7.54,0,0.72,0,0.81,0,8.48,16.68,8.56,0,3.87,0,1.2,1.56,0,0,-1,1.45,0,0,1.94,41.64,0,0,8.47,0,0,95.59,2.15,0.18,5.16,0,0.7,0.89,0,22.19,3.88,8.85,3,-0.01,0,0,10.93,0,3.45,0,16.96,2.49,13553.64,0.71,0,0,0.93,9,0,0,0,0.31,9,0.02,0.31,-0.14,6.96,0,0.2,0,2,0.29,0.48,0,0.1,96.65,0,18.21,0.5,8007.65,0,0,1.38,1.05,0,0.37,0,0,0,41.64,8.79,7.54,0,0.54,8,4.72,0,0.01,0,3.22,0.58,1.21,16.31,0.56,6.97,0,3.71,2,0,0.9,0.15,0.71,0,0.15,-0.06,7.37,0,96.65,1.42,5.41,3.78,0,0,22.39,0,0,0,47.42,2.01,0,15.96,2.2,0,0,0,0,3.27,0.36,-0.01,3.19,131.13,0,15.79,0,0,0,2.91,5.03,0,1.82,253.31,-0.3,1010.02,0,0.8,0.32,0,0.13,0,0,14.09,6.95,0,71.75,0,0,0,0,0,81.08,0,0,2.37,1.45,-0.52,2.17,0,0,0,0,2.75,0,4.53,0,989.81,0,0.5,0,-0.07,0,0.36,34.03,0,0.93,0,4,0,7.37,0.54,0.43,0.17,0.96,5.41,-0.25,0.37,11,29.98,40.54,40.54,0,0.06,1406.51,0,0,3.04,8.48,-73.87,40.09,0.7,3.15,0,0.74,6.07,77.02,0.45,0.18,1.61,0.56,0,0,3.44,0,0,6.39,48.77,0,50.03,6.99,3,0.57,13.95,0.05,0,1.29,18.87,270.87,5,-0.06,0.16,1.1,0,0,7.43,0,8.2,0.3,0,81.08,0,0,1.65,8.79,0,0,0,44.1,0,0,0,7.68,53.12,0.34,71.16,564.6,0,0.06,8659.39,0.67,32,1.95,0,6.03,0.05,0.68,0.92,0,0.01,0,0,1214.3,0,0,143.74,2.3,0.08,0.75,0,0,13.16,0,-0.08,0,-8.04,0,0,0,4.01,7.83,8.79,0,0,4.68,1.53,0.93,0,0.15,11.79,2.26,0.22,5.03,-0.01,1.07,2000029.96,1.02,0,0,31.29,0.27,3728.01,0.4,0,0,0,0,0,1.98,1.98,0,0,0,0,18.75,0,0,1.5,14.43,646.83,817.36,5.37,-4,-0.02,0,6.23,1.87,0,0,0,16.63,-0.4,7.92,65.75,0,49.55,0.45,1709,0,0,0.77,3.56,1.5,0,0.15,0.33,0,0.53,0,0,1.93,0,0,0.18,-3.66,18.02,0,9331.94,0.64,4.18,0,0.97,0,0,0.91,0,0,0.43,-1.68,-0.25,0,33,0,81.08,0,473.48,0.31,7.57,34.66,56.45,172.45,0,2.28,7.97,4.13,0,8.83,-0.12,0,8.89,0,0.66,0.56,1.95,0.76,0,7.37,5.73,0,0,4.41,10,-0.06,0,3.62,0,0,0.91,0.6,0,0,66.33,0,0.01,0,0,0,3.71,8,0.93,10,1.23,-0.25,0,0.82,2.26,1.73,0.92,5.64,5.5,0.02,0,0,52.39,2.01,3.21,2.89,0,0.2,874.5,2,1.65,11.98,0.83,0.96,1,0,396.64,-0.45,0,31,0,0,2.99,591.75,1.95,6528.7,0,-6.73,0.17,0,0.91,0.02,0.71,0.92,57,0,2.13,2.23,0,16.48,-0.25,0,0,0,231.99,18.48,0,0.67,3.39,0,0.93,0,0,0.87,0,0,0.65,285.74,0,0.89,0,-100.06,0,0,0.96,0,0,147.86,24.18,0,0.49,1.86,0,0.37,0,3.71,0,0.17,4.46,1650.93,13.81,26.9,0,0,0,571.86,8,0,0.56,0,5.03,166.83,0,0,1.79,0,8.79,40.54,0,0.56,0,0.95,0,0,0.07,47.15,0,1.51,31.77,3.58,40.54,2.13,0,0.92,0,0,0,1.47,0,0.3,102.47,0.9,108.5,0,0,0,0,1.17,0.93,1.99,0,100.73,0.09,0,0,40.54,3.61,10,331.86,567.88,6.88,0.8,0,426.07,1.57,0,24.05,1.65,0.11,0,0.79,0.06,40.54,36.66,-53.81,1,0.04,0,0.54,0,4.46,0,92.8,0.9,0,0,29.71,0.93,0,155.53,-0.03,1.71,0,0.31,70.24,0.72,0,6.95,0,0,0.75,0.05,-0.33,4.68,96.65,0,-41.95,0,0,0.08,0,1,0.88,0,0,0,102.14,0,3.68,0,40.46,4.59,0,0,0,15.81,5,117.74,0,0,1.76,65.06,1.74,30.3,0.93,0,181820.91,0,1.8,32.63,2.11,1.75,0,16.94,7.2,5.25,7.38,0,0.02,0,2.23,0.01,0,40.54,0.47,0.5,0,2.37,220,0,30.36,15.84,3.92,0,1.77,13.92,0,0,1.46,0,5.03,1,0,0,0,0,-0.01,0,37.89,0,81.08,1.84,2.02,1609.26,0,0.55,857.89,0,0,0,0,4.34,0,0,0,0.2,0,0,0,79.29,459.53,0,0,-0.14,-0.04,0,0,6.57,0.3,0,2.36,0.47,0,162.24,1633.49,0.81,0,1.48,66,0,0.04,0,118.75,3.56,0,0,0,0,40.54,0.03,0,0,0,0,-0.61,8.48,16.26,1.06,0.5,111.69,166.14,0,0,4.26,7.39,22,51.25,6.23,1.5,3.73,0,-0.19,0,-41.17,0,16.13,0.52,0,9,0,0,0,159.71,0,0,0,1.08,0,-0.26,0,1.22,1.43,0.92,-3.66,0,83.28,196.18,3.47,4.9,0,0.79,0,7.13,0.01,2.55,6748.41,1.11,0,0,96.65,40.54,0,0,1,1.01,2.67,6759.37,0,0.07,0,0,0.76,0,0,1.37,0.01,5.78,0,0,1.1,17.86,0,0.2,0.01,0,17.45,0.01,1,15.96,-0.06,0,1.72,0,111.11,0,4.32,1.44,2.62,25.25,13.19,0,0,0.43,0,0.25,0.09,2.63,0,0,1.23,0.01,0,5.05,2.86,15.41,0,-1.21,3.36,0.11,103.4,0,0.82,783.81,-0.01,0.69,0,0.04,0,5.03,1,0,0.96,0,63.1,50.94,0,0.91,637.73,7.25,0.77,0,0,0,1.23,0,-41.17,7.51,1.91,0,0.97,1.82,1.58,1.98,456.78,50.94,0,0,17.9,46.76,0,5.18,0,2.21,4636.64,0,7755.2,0,0,0,9.5,0,15.21,0,0,81.08,1.62,0.44,0,0.02,0,0,3.91,0.96,0.14,3.71,0.08,0,1.81,0.59,0,3.07,0.74,0,0.92,3.48,81.08,0,0,0.14,5.6,1.53,4.93,1.64,16.56,-0.08,17.99,0,2.33,0,11.01,0,0,8.03,0.13,0,1.2,0.96,0.64,-3.66,19,0,0,0,0,0,8.32,0,0,-0.01,0.47,1.7,0,0.89,0,0,0.29,0.9,1,0,0.72,0.53,1040.34,0.64,8.91,0,0,1,0.06,0.17,0,3.41,0.55,0,0,0.07,0,0,0,0,0,0,0,0.08,0,5.58,0,0,13.37,0,0,0,0,0,0.96,843.58,5.39,2.59,0,12444.52,0.1,102.25,-0.01,18.7,96.25,81.08,0,0,22,0.71,0,0,0,1.39,2.52,0,5741.61,71.84,0.94,8.92,0,6.24,0,-3.66,0,0.56,0,0.41,61.35,0,0.28,-0.09,81.08,5.09,0.77,0.03,-0.01,0,0,3.68,0.84,3.15,2.26,1.71,0,1433.85,0,0,81.08,0,0,0,0,0,0.04,0,0,0,0,2000029.96,0,0,2.02,41.64,0,0,0,0.71,7.94,-2.96,165.29,0,0,3.65,2.02,0,0,0,0,1.44,0,8.42,2.88,3.47,53.41,0.29,1,0,0,0,0,0,-0.13,65.06,2.31,0.94,0.67,0,33.25,0,377.54,6,0,0,0,0,0.01,0.1,0,7.57,0.6,0,4.85,0.37,2.02,3.06,0.1,0,0.19,1.5,0,0,1.73,0,0,0.04,0,1,0.43,10,0.89,0.14,2.77,1.88,174.96,0.91,2.2,19.86,-403.55,0,0.37,1.25,0,4.34,339.82,1.42,12.21,0.51,0.93,2.4,18.74,165.54,0 +UMLKV0105,L,1-DODECENE,C12H24,Olefin (alkene) with single C=C double bond,Olefins,112-41-4,8183,CCCCCCCCCCC=C,1.3233,4.27,0.93,0.61,-4.85,-2.43,0,0.51,0,0,0,0.04,0,0,0,0,-0.25,0,0,0,0,0.02,0,0.55,0.7,0,0,0,0.39,-4.13,0.38,0,0.92,9.78,0,3.36,0,0,0,77.71,-20.05,80.24,0,328.1,2,0.19,0,0,1.26,4.63,0,0,0,0,1.88,77.71,0.43,0,0.94,0,68.34,9,0,396.64,0,0,3.57,0.6,99.26,5.46,18.78,59.2,5.59,1.09,0,1.13,0,3.78,0,0,1.5,0.91,0.3,0.77,0,3.72,1.43,0,0,0,0,0,3.32,349.08,0,0,0,18.74,0,0.29,20.22,0,0,0,0.38,27.25,119.94,0,0.37,374.62,0.93,0,2.73,0,13.88,0,0,0,48.51,0,5.9,0,6.98,0,0,211.78,0,5.08,7.72,0,0,6.95,7.35,1.62,1,0.91,0,0,-0.01,3.33,0.93,0,-1.66,4.67,0,-4.13,1,0.08,12,0.92,-50.03,0,0,0,0,2.14,12,993.85,0.35,0.04,0,161.89,0,2.27,0.98,29.23,0,0.32,0.01,182,5.72,10.39,166.83,44.1,1.74,1.7,2.7,1.3,0,0.51,0,0,0,0,0,165.76,251.73,2.43,-0.01,1.45,-0.01,0,0,0,0.91,-12.51,0,1,0,1.61,0,71.75,0.64,1.84,2.42,0.55,0,0.91,-0.02,0.06,0,0,0,34,144.85,0.92,46.48,97.02,68.12,6.5,0.45,0,1.42,0,4.48,0,0,0,0,68.6,0,0,0,10.04,0,166.14,0,0,1.66,2.02,0,97.02,0.37,0,0.3,0,11.7,5.7,0,47.4,2.78,1,1.03,1.99,43.79,0.09,0,6.73,0,3.39,15.31,0.81,0.01,22.84,0,3.52,5.07,0,0,-825.47,1,2.58,0,0,585.3,0,0,0,0.49,9.07,0,2.63,0,106.67,0,6.24,19.41,9.17,0,1.84,1.71,1050.65,0,0,0.64,17.57,5.52,0,0.23,0,1.09,1.45,0,0,12444.52,117.59,450.17,0.95,81.55,0,0,0,0,0,0.55,7.76,0,11,3.4,97.36,71.16,0,7.1,0,0,0,1.37,0,0,21.58,0.02,0,77.71,0,0,0,3.15,0.15,3209.77,0.94,0,28.17,0,1.11,5.12,0.03,0,9,0,0,0,5.73,9.27,5.72,0,97.02,0,0.91,0,0,-2.86,0,0,30.66,0,2.94,0.6,0.97,0.82,-0.38,0,0.52,0,0.02,0,2.56,5.68,0,0.03,1.47,1.9,0,0,1.91,0,22.83,0,0,0,0,1830.59,0,2.32,8.09,0,0,0,3.55,1.49,0,0.37,-26.9,5741.61,4.98,0.08,0,145.04,0,9.43,0,0,1.35,0.03,-0.22,1.31,4.14,2.72,0.23,-0.06,0,0,49.63,100.73,2.01,10,5.73,0,10965.56,0.96,0,0.03,0,0,11.16,0,16.3,16.15,-0.01,0,-0.06,76.09,0.94,0.05,0,1.43,0.98,3.68,0,0,0,77.71,0,1.79,2,0,0,0,0,0.04,3186.77,0,14.21,8,0.26,0.93,168.19,0.86,0,0,0,0,57.15,9.42,0,0,0,0,0,0,0.82,0.82,9.89,8.07,1433.85,6.56,0,0,0,1825.34,0,3.42,0,0.53,0,8.09,1.8,0,0,0.91,0.95,-0.01,3.41,0.27,0.03,96.25,42,1.84,1.59,9.43,1.58,0,0,0.93,0.12,0,0.31,0,23.65,1.71,3.07,2.69,48.51,6,1.3,0,1.2,0,-0.04,10.95,0.05,0,0,1.14,1.09,0,0,0.09,2.03,0.18,-3.69,0,0,12,0.68,0.02,-0.03,0,0,0.93,0.01,0,1.79,8.95,0.52,968.53,48.51,0.03,2.61,3.53,9706.63,0,0.28,-0.31,0,0,3.39,0,1.59,0,0.9,1.9,0,79.36,6.97,0,42.21,0,0,0,0,3.44,0,0,0,0,12,0,0.83,8.88,5.85,0,0,18.25,5828.21,1.81,0,0,12.41,33.5,0,0,0,7.86,2.2,0,0.06,0,0,0.15,0,4.39,2.26,0,0,0,30.97,21.37,0,8.09,8.73,0,91.93,5959.56,78.98,0,0,0.29,12.39,3.76,24.1,6.48,0.53,1.07,0,108.25,40.16,1.46,4.34,6.09,0.18,0,0.01,5.3,30.6,290.74,0,0,0.18,0,0,1.43,0,0.02,0.72,0,8.24,0,0.94,0.24,0,0.01,0.22,25.64,34.84,19.58,2.08,3.56,20.25,0.63,687.98,0.96,0.03,0,1.79,0,68.6,1976.45,0,0,0,7.67,0,0.72,0,0.79,0,9.43,19.71,10.32,0,3.44,0,1.2,1.7,0,0,-1.29,1.44,0,0,2.11,49.63,0,0,9.42,0,0,98.64,2.16,0.17,5.66,0,0.7,0.9,0,26.5,4.13,8.99,4,-0.01,0,0,10.95,0,3.49,0,18.5,7.47,15032.59,0.7,0,0,0.94,10,0,0,0,0.31,10,0.01,0.4,-0.15,6.96,0,0.2,0,2,0.29,0.93,0,0.1,68.6,0,18.34,0.5,9486.61,0,0,1.56,1.14,0,0.37,0,0,0,49.63,5.72,7.48,0,0.54,9,5.07,0,0.01,0,3.55,0.69,1.21,19.33,0.53,6.97,0,3.72,2,0,0.91,0.17,0.72,0,0.64,-0.06,8.09,0,68.6,1.43,5.91,4.1,0,0,26.72,0,0,0,56.28,2.26,0,5.08,2.3,0,0,0,0,4.57,0.36,-0.01,3.24,134.83,0,19.9,0,0,0,3,5.07,0,1.84,276.34,-0.3,1122.49,0,0.82,0.35,0,0.13,0,0,15.36,6.96,0,84,0,0,0,0,0,97.02,0,0,2.4,1.44,-0.53,2.31,0,0,0,0,2.87,0,4.97,0,987.79,1.77,0.5,0,-0.06,0,0.32,37.12,0,0.94,0,5,0,8.09,0.54,0.43,0.17,0.96,5.91,-0.25,0.37,12,32.71,48.51,48.51,0,0.05,1401.7,0,0,3.14,9.42,-80.15,43.74,0.7,3.23,0,0.76,6.14,77.46,0.45,0.18,1.76,0.56,0,0.02,3.46,0,0,7.57,48.77,0,50.03,6.99,9.25,0.57,14.72,0.1,0,6.26,21.45,333.76,6,-0.06,0,1.39,0,0,7.74,0,8.33,0.3,0,97.02,0,0,1.65,5.72,0,0,0,53.12,0,0,0,7.68,62.14,0.86,80.18,571.59,0,0.06,9572.93,0.63,35,2.08,0,6.03,0.03,0.78,0.93,0,0.01,0,0,1211.82,0,0,181.01,2.4,0,0.81,0,0,15.81,0,-0.07,0,-8.12,0,0,0,4.35,10.66,5.72,0,0,5.8,1.56,0.93,0,0.14,11.79,2.27,0.22,5.07,-0.01,2.91,68.73,1.1,0,0,31.97,0.16,4734.81,0.4,0,0,0,0,0,2.17,1.76,0,0,0,0,17.82,0,0,1.5,17.43,843.58,816.51,5.59,-4.5,-0.01,0,6.35,1.87,0,0,0,19.64,-0.37,8.8,71,0,58.77,0.46,1877.48,0,0,2.04,3.87,1.5,0,0.13,0.33,0,0.54,0,0,1.94,0,0,0.17,-4.13,21.05,0,10256.14,0.68,4.26,0,0.98,0,0,0.92,0,0,0.4,-1.54,-0.25,0,36,0,97.02,0,473.11,0.31,8.27,40.45,63.31,208.72,0,2.47,8.46,4.25,0,9.18,-0.11,0,9.91,0,0.74,0.53,2.36,0.88,0.12,8.09,5.74,0,0,4.59,11,-0.06,0,3.6,0,0,0.91,0.6,0,0,78.98,0,0.01,0,0,0,3.72,9,0.93,11,1.84,-0.25,0,0.83,2.42,1.7,0.93,6.07,6,0.05,0,0,57.4,2.22,3.27,2.89,0,0.19,904.98,3,1.64,17.23,0.84,0.96,1,0,459.53,-0.45,0,34,0,0,3,590.78,1.98,8007.65,0,-6.73,0.17,0,0.92,0.02,0.68,1.01,61.25,0,2.24,2.45,0,18.74,-0.25,0,0,0,253.77,21.02,0,0.63,3.53,0,0.94,0,0,0.87,0,0,0.66,286.88,0,0.86,0,-100.06,0,0,0.96,0,0,153.85,27.37,0,0.01,1.93,0,0.35,0,3.72,0,0.19,4.55,1801.02,13.44,26.9,2.88,0,0,634.75,9,0,0.57,0,5.07,166.43,0,0,1.95,0,5.72,48.51,0,0.56,0,0.95,0,0,1.68,55.97,0,1.54,34.65,3.58,48.51,2.14,0,0.93,0,0,0,1.47,0,0.36,120.83,0.92,120.75,0,0,0,0,1.19,0.93,2.92,0.02,102.25,0.09,0,0,48.51,3.63,11.11,333.63,597.91,7.01,0.91,0,468.8,1.59,0,26.24,1.69,0.11,0,4.7,0.05,48.51,43.61,-53.81,1,0.04,0.11,0.54,0,4.58,0,97.85,0.91,0,0,29.95,0.94,0,155.4,-0.03,1.76,0,0.31,71,0.72,0,7.26,0,0,0.74,0.04,-0.3,6.59,68.6,0,-47.92,0,0,0.08,0,1,0.98,0,0,0,120.48,0,3.7,0,44.14,4.61,0,0,0,18.96,5.5,126.9,0,0,1.78,77.71,1.8,33.06,0.94,0,5.73,0,1.6,38.85,2.13,4.44,0,19.96,8.27,5.76,8.05,0,0.01,0,2.33,0.01,0,48.51,0.49,0.5,0,2.6,286,0,33.12,18.86,4.35,0,1.88,15.56,0,0.01,1.51,0,5.07,1,0,0,0,0,-0.01,0,42.48,0,97.02,1.78,2.02,1755.55,0,0.54,939.86,0,0,0,0,4.42,0,0,0,0.2,0,0,0,88.32,522.41,0,0,-0.11,-0.02,0,0.13,8.21,4.34,0,7.01,0.57,0,180.36,1625.97,0.9,0,1.64,77,0,0.03,0,131,4.66,0,0,0,0,48.51,0.02,0,0,0,0,-0.55,8.49,19.27,1.16,0.5,114.05,165.93,0,0,6.23,8.78,26.26,51.32,6.8,1.5,3.74,0,-0.15,0,0,0,19.15,0.53,0,10,0,0,0,169.73,0,0,0,1.09,0,-0.26,0,1.22,1.47,0.93,-4.13,0,99.26,213.47,3.49,5.11,0,0.81,0,7.24,0.01,2.48,7755.2,1.17,0,0,68.6,48.51,0,0,1,1.01,2.95,7412.36,0,0.07,0,0,0.76,0,0,1.42,0.01,6.02,0,0,1.18,20.89,0,0.2,0.02,0,16.95,0.02,1,5.08,-0.06,0,1.77,0,111.64,0,4.29,1.44,2.76,26.45,15.16,0,0,0.43,0,0.25,0.08,2.56,0,0,1.23,0.01,0,5.44,2.97,18.64,0,-1.21,3.27,0.11,104.31,0,0.83,801.87,-0.01,0.68,0,0.04,0,5.07,1,0,0.96,0,66.75,60.11,0,0.92,699.78,7.25,1.17,0,0,0,1.24,0,0,7.55,1.98,0,1,2.26,1.62,2.02,486.26,60.11,0,0,20.93,55.49,0,5.28,0,2.46,5069.68,0,8762,0,0,0,9.8,0,15.22,0,0,97.02,1.76,0.45,0,0.02,0,0,3.94,0.96,0.12,3.72,0.07,0,2,0.59,0,4.2,0.76,0,0.92,3.39,97.02,0,0,0.14,5.71,1.55,5.04,1.64,19.57,-0.09,21.03,0,2.45,0,12.49,0,0,8.75,0.13,0,1.2,0.96,0.68,-4.13,20.5,0,0,0,0,0,11.36,0,0,-0.01,0.41,1.73,0,5.01,0,0,0.29,0.89,1,0,0.77,0.58,1237.1,0.64,8.92,0,0,0.95,0.06,0.17,0,3.46,0.55,0,0,0.06,0,0,0,0,0,0,0,0.23,0,5.69,0,0,13.09,0,0,0,0,0,0.96,1040.34,6.37,2.56,0,13923.47,0.1,103.4,-0.01,18.34,108.5,97.02,0,0,24,0.01,0,0,0,1.61,2.66,0,6748.41,72.4,0.95,9.69,0,7.25,0,-4.13,0,0.56,0,0.36,65.12,0,0.27,-0.06,97.02,6.75,0.7,0.03,-0.01,0,0,3.68,0.84,3.21,2.27,1.87,0,1630.61,0,0,97.02,0,0,0,0,0,0,0,0,0,0,68.73,0,0,2.02,49.63,0,0,0,0.71,8.65,-3.36,165.19,0,0,3.65,2.02,0,0,0,0,1.5,0,9.15,2.97,3.83,53.64,0.29,1,0,0,0,0,0,-0.13,77.71,2.55,0.92,0.77,0,37.01,0,429.22,7,0,0,0,0,0.01,0.11,0,8.27,0.6,0,5.35,0.37,2.02,3.15,0.41,0,0.18,1.5,0,0,1.77,0,0,0.04,0,1,0.01,11,0.91,2.14,2.78,2.04,175.09,0.92,2.36,20.06,-443.91,0,0.51,1.42,0,4.77,341.81,1.43,12.21,0.53,0.94,2.48,19.12,165.54,0 +UMLKV0106,L,1-TRIDECENE,C13H26,Olefin (alkene) with single C=C double bond,Olefins,2437-56-1,17095,CCCCCCCCCCCC=C,1.6032,2.88,0.94,0.62,-5.07,-2.43,0,0.61,0,0,0,0.03,0,0,0,0,-0.25,0,0,0,1.82,0.02,0,0.55,0.69,0,0,0,0.38,-4.62,0.38,0,0.93,9.79,0,3.52,0,0,0,91.45,-21.87,83.19,0,328.08,2,0.12,0,0,1.33,5.02,0,0,0,0,1.88,91.45,0.43,0,0.94,0,103.77,10,0,459.53,0,0,3.59,0.69,116.63,6.79,22.52,59.28,5.56,1.17,0,1.11,0,4.63,0,0,1.5,1,0.3,0.77,0,3.73,1.43,0,0,0,0,0,3.36,398.12,0,0,0,19.12,0,0.18,20.22,0,0,0,0.4,29.85,132.44,0,0.49,404.74,0.94,0,3.79,0,15.46,0,0,0,57.18,0,6.21,0,6.98,0,0,212.25,0,5.12,7.83,0,0,6.96,7.36,1.6,1,0.92,0,0,-0.01,3.4,0.94,0,-1.74,4.67,0,-4.62,1,0.08,13,0.92,-50.03,0,0,0,0,2.21,13,1028.43,0.33,0.03,0,161.89,0,2.27,1.1,34.08,0,0.38,0.01,216,10.54,10.73,166.43,53.12,1.76,1.86,2.81,1.37,0,0.51,0,0,0,0,0,165.62,272.71,2.48,-0.01,1.44,-0.01,0,0,0,0.92,-12.51,0,1,0,1.77,0,84,0.64,1.99,3.27,0.55,0,0.92,-0.01,0.06,0,0,0,37,144.81,0.93,51.44,114.36,68.27,7,0.5,0,1.48,0,4.6,0,0,0,0,137.04,0,0,0,10.78,0,165.93,0,0,2.49,2.06,0,114.36,0.37,0,0.3,0,12.67,7.98,0,51.35,2.89,1,1.07,2.14,46.7,0.1,0,6.73,0,4.14,15.01,0.82,0.01,23.59,0,3.46,6.4,0,0,-900.51,1,2.7,0,0,648.18,0,0,0,0.29,9.78,0,2.84,0,107.13,0,6.42,19.65,9.1,0,1.86,1.71,1112.39,0,0,0.64,18.25,6.02,0,0.23,0,1.03,1.45,0,0,13923.47,123.71,453.79,0.95,89.24,0,0,0,0,0,0.58,10.95,0,12,3.81,113.02,80.18,0,7.1,0,0,0,1.43,0,0,23.38,0.02,0,91.45,0,0,0,2.09,0.15,4079.2,0.94,0,32.73,0,1.1,5.12,0.03,0,10,0,0,0,6.3,12.01,10.54,0,114.36,0,0.92,0,0,-2.63,0,0,31.96,0,3.02,0.69,0.97,0.5,-0.38,0,0.52,0.14,0.12,0,2.64,5.67,0,0.03,1.46,1.91,0,0,2.08,0,24.83,0,0,0,0,1821.64,0,2.46,8.8,0,0,0,3.91,1.47,0,0.37,-26.9,6748.41,4.98,0.07,0,145.65,0,10.36,0,0,1.39,0.03,-0.22,1.33,4.23,2.63,0.25,-0.05,0,0,58.31,102.25,2,11,153849.42,0,12444.52,0.94,0,0.03,0,0,11.05,0,17.25,21.04,-0.01,0,-0.06,76.33,0.95,0.04,0,1.43,0.98,3.3,0,0,0,91.45,0,2.25,3,0,0,0,0,0.05,4054.59,0,18.17,9,0.16,0.94,182.2,0.96,0,0,0,0,61.77,10.35,0,0,0,0,0,0,0.92,0.83,10.28,8.17,1630.61,6.54,0,0,0,2022.09,0,3.47,0,0.53,0,8.8,1.67,0,0,0.92,0.93,0,3.43,0.27,0.03,108.5,46,1.85,1.77,10.36,1.61,0,0,0.94,0.12,0,0.31,0,27.83,1.69,3.14,2.8,57.18,6,1.31,0,1.28,0,-0.04,13.24,0.04,0,0,1.22,1.17,0,0,0.08,2.01,0.17,-4.03,0,0,13,0.65,0.02,-0.04,0,0,0.94,0.01,0,1.77,10.35,0.5,1049.24,57.18,0.03,2.72,3.54,10713.43,0,0.28,-0.31,0,0,3.43,0,1.58,0,0.91,2.11,0,84.69,6.97,0,42.24,0,0,0,0,3.46,0,0,0,0,13,0,1,9.13,8.16,0,0,18.74,6313.9,1.76,0,0,13.96,35.14,0,0,0,8.74,2.3,0,0.06,0,0,0.26,0,4.49,2.4,0,0,0,34.7,27.95,0,8.8,9.42,0,93.13,6456.19,92.73,0,0,0.29,13.66,3.85,28.92,6.59,0.62,1,0,117.5,47.87,1.45,4.32,6.06,0.18,0,0.01,5.7,34.27,324.36,0,0,0.18,0,0,1.43,0,0.02,0.73,0,8.37,0,0.94,0.24,0,0.01,0.22,25.65,34.87,22.9,2.2,3.57,23.55,0.74,696.61,0.97,0.03,0,1.95,0,137.04,2170.16,0,0,0,7.78,0,0.72,0,0.78,0,10.36,23.04,12.14,0,4.74,0,1.2,1.83,0,0,-1.58,1.43,0,0,2.26,58.31,0,0,10.35,0,0,100.73,2.16,0.16,6.15,0,0.7,0.92,0,30.79,4.18,9.11,5,-0.01,0,0,10.96,0,3.63,0,20.04,12.9,16511.55,0.7,0,0,0.95,11,0,0,0,0.31,11,0.01,0.49,-0.15,6.97,0,0.2,0,2,0.29,1.39,0,0.1,137.04,0,18.24,0.5,10965.56,0,0,1.74,1.23,0,0.37,0,0,0,58.31,10.54,7.43,0,0.54,10,6.03,0,0.01,0,3.93,0.79,1.21,22.63,0.5,6.97,0,3.73,2,0,0.92,0.18,0.73,0,1.01,-0.05,8.8,0,137.04,1.43,6.41,4.41,0,0,31.05,0,0,0,65.29,2.51,0,18.86,2.4,0,0,0,0,5.85,0.36,-0.01,3.29,137.68,0,23.87,0,0,0,3.08,6.4,0,1.89,299.37,-0.3,1235.03,0,0.87,0.38,0,0.13,0,0,16.59,6.96,0,96.25,0,0,0,0,0,114.36,0,0,2.49,1.43,-0.54,2.43,0,0,0,0,2.97,0,5.47,0,986.44,0.85,0.5,0,-0.05,0,0.31,40.22,0,0.94,0,6,0,8.8,0.53,0.43,0.16,0.96,6.41,-0.25,0.37,13,35.43,57.18,57.18,0,0.06,1398.6,0,0,3.22,10.35,-86.09,47.38,0.7,3.29,0,0.76,6.2,77.84,0.45,0.17,1.91,0.56,0,0.02,3.48,0,0,8.75,48.77,0,50.03,6.99,16.15,0.57,15.52,0.07,0,7.71,24.01,396.64,7,-0.05,1.87,1.61,0,0,7.72,0,8.44,0.3,0,114.36,3.68,0,1.66,10.54,0,0,0,62.14,0,0,0,7.68,71.16,1.38,89.2,577.2,0,0.06,10486.48,0.6,38,2.2,0,6.04,0.03,0.87,0.94,0,0.01,0,0,1210.22,0,0,201.15,2.48,1.1,0.88,0,0,18.38,0,-0.06,0,-8.07,0,0,0,4.68,13.53,10.54,0,0,6.92,1.54,0.94,0,0.13,11.79,2.27,0.22,6.4,-0.01,4.83,2000042.48,1.17,0,0,32.78,0.17,5741.61,0.4,0,0,0,0,0,2.38,1.8,0,0,0,0,17.16,0,0,1.5,20.43,1040.34,815.99,5.57,-5,-0.01,0,6.46,1.87,0,0.37,0,22.96,-0.34,9.75,76.25,0,68.16,0.46,2045.95,0,0,3.36,4.19,1.5,0,0.12,0.33,0,0.54,0,0,1.94,0,0,0.15,-4.62,24.36,0,11180.34,0.67,4.23,0,0.99,0,0,0.93,0,0,0.4,-1.42,-0.25,0,39,0,114.36,0,472.83,0.31,8.97,48.16,70.09,250.06,0,2.43,8.45,4.37,0,9.4,-0.1,0,10.92,0,0.83,0.5,2.77,1.01,0.07,8.8,5.76,0,0,4.81,12,-0.05,0,3.59,0,0,0.91,0.6,0,0,92.73,0,0.01,0,0,0,3.73,10,0.94,12,2.48,-0.25,0,0.85,2.56,1.68,0.94,6.55,6.5,0.03,0,0,62.42,2.42,3.31,2.89,0,0.18,925.96,4,1.63,22.47,0.84,0.96,1,0,522.41,-0.45,0,37,0,0,3.01,590.08,1.97,9486.61,0,-6.73,0.17,0,0.93,0.01,0.65,1.1,65.5,0,2.36,2.65,0,20.99,-0.25,0,0,0,275.54,23.54,0,0.6,3.57,0,0.94,0,0,0.87,0,0,0.66,287.87,0,0.84,0,-100.06,0,0,0.96,0,0,158.24,30.76,0,2.52,1.92,0,0.33,0,3.73,0,0.21,4.52,1951.1,13.1,26.9,1.9,0,0,697.63,10,0,0.57,0,6.4,166.14,0,0,2.08,0,10.54,57.18,0,0.56,0.46,0.96,0,0,1.69,64.93,0,1.56,37.54,3.59,57.18,2.14,0,0.94,0,0,0,1.47,0,0.43,140.58,0.93,133,0,0,0,0,1.19,0.94,3.95,0.02,103.4,0.09,0,0,57.18,3.65,12,335.14,628.09,7.12,1,0,511.53,1.61,0,28.42,1.72,0.11,0,5.56,0.05,57.18,50.69,-53.81,1,0.03,0.08,0.54,0,4.7,0,102.67,0.92,0,0,30.14,0.95,0,155.28,-0.02,1.75,0,0.31,71.64,0.72,0,7.61,0,0,0.74,0.05,-0.27,8.48,137.04,0,-54.07,0,0,0.09,0,1,1.07,0,0,0,140.2,0,3.71,0,47.82,4.6,0,0,0,22.04,6,134.94,0,0,1.8,91.45,1.79,35.81,0.95,0,153849.42,0,1.63,45.2,2.22,7.12,0,23.27,8.47,6.29,8.72,0,0.01,0.74,2.31,0,0,57.18,0.49,0.5,0,2.82,364,0,35.88,22.17,4.38,0,2,17.18,0,0.01,1.56,0,6.4,1,0,0,0,0,-0.01,0,47,0,114.36,1.77,2.03,1901.85,0,0.54,1021.57,0,0,0,0,4.48,0,0,0,0.2,0,0,0,97.34,585.3,0,0,-0.08,-0.01,0,0.09,9.81,3.99,0,12.06,0.67,0,191.72,1621.56,0.99,0,1.83,88,0,0.03,0,143.25,5.75,0,0,0,0,57.18,0.02,0,0,0,0,-0.5,8.49,22.59,1.14,0.51,115.92,165.76,0,0,8.71,10.18,30.52,51.38,7.37,1.5,3.75,0,-0.12,0,-45.8,0,22.46,0.54,0,11,0,0,2.73,176.61,0,0,0,1.09,0,-0.26,0,1.23,1.51,0.94,-4.62,0,116.63,230.77,3.51,5.35,0,0.81,0,7.33,0.01,2.45,8762,1.15,0,0,137.04,57.18,0,0,1,1.01,3.26,8065.35,0,0.07,0,0,0.75,0,0,1.46,0.01,5.99,0,0,1.25,24.2,0,0.19,0.02,0,16.48,0.03,1,18.86,-0.05,0,1.76,0,111.67,0,4.26,1.44,2.87,27.6,17.16,0,0,0.43,0,0.25,0.08,3.56,0,0,1.23,0,0,5.86,3.06,21.87,0,-1.21,3.17,0.11,105.04,0,0.84,815.14,-0.01,0.68,0,0.04,0,6.4,1,0,0.96,0,70.14,69.96,0,0.93,761.5,7.25,1.71,0,0,0,1.24,0,-45.8,7.57,2.02,0,1.04,2.81,1.66,2.06,516.42,69.96,0,0,24.24,64.39,0,5.38,0,2.71,5502.72,0,9768.8,2.5,0,0,10.07,0,15.24,0,0,114.36,1.9,0.45,0,0.02,0,0,3.96,0.97,0.12,3.73,0.07,0,2.21,0.59,0,5.53,0.76,0,0.92,4.14,114.36,0,0,0.14,5.68,1.57,5.14,1.64,22.88,-0.09,24.36,0,2.57,0,13.97,0,0,9.47,0.13,0,1.2,0.96,0.67,-4.62,22,0,0,0,0,0,14.44,0,0,-0.01,0.42,1.75,0,5.99,0,0,0.29,0.89,1,0,0.75,0.63,1433.85,0.64,8.93,0,0,0.91,0.06,0.17,0,3.5,0.55,0,0,0.06,0,0,0,0,0,0,0,0.36,0,5.8,0,0,12.9,0,0,0,0,0,0.96,1237.1,7.34,2.53,0,15402.43,0.1,104.31,-0.01,17.95,120.75,114.36,0,0,26,3.01,0,0,0,1.79,2.77,0,7755.2,72.89,0.96,10.49,0,8.27,0,-4.62,0,0.56,0,0.35,68.8,0,0.27,-0.04,114.36,8.43,0.73,0.02,-0.01,0,0,3.69,0.85,3.26,2.27,1.84,0,1827.37,0,0,114.36,0,0,0,0,0,0.8,0,0,0,0,2000042.48,0,0,2.03,58.31,0,0,0,0.71,9.36,-3.76,165.12,0,0,3.65,2.03,0,0,0,0,1.56,0,9.9,3.05,4.18,53.84,0.29,1,0,0,0,0,0,-0.14,91.45,2.82,0.91,0.87,0,40.8,0,484.22,8,0,0,0,0,0.01,0.11,0,8.97,0.6,0,5.85,0.37,2.03,3.22,0.27,0,0.18,1.5,0,0,1.8,0,0,0.03,0,1,2.38,12,0.92,2.25,2.79,2.19,175.19,0.93,2.5,20.22,-484.26,0,0.64,1.6,0,5.25,343.5,1.43,12.21,0.55,0.94,2.56,19.41,165.54,0 +UMLKV0107,L,1-TETRADECENE,C14H28,Olefin (alkene) with single C=C double bond,Olefins,1120-36-1,14260,CCCCCCCCCCCCC=C,1.9222,2.46,0.94,0.62,-5.25,-2.43,0,0.7,0,0,0,0.03,0,0,0,0,-0.25,0,0,0,1.95,0.02,0,0.56,0.71,0,0,0,0.39,-5.13,0.38,0,0.94,9.79,0,3.67,0,0,0,106.3,-23.69,86.04,0,328.01,2,0.3,0,0,1.39,5.41,0,0,0,0,1.89,106.3,0.43,0,0.95,0,90.31,11,0,522.41,0,0,3.6,0.78,135.39,8.88,27.19,59.29,5.53,1.25,0,1.1,0,5.91,0,0,1.5,1.08,0.31,0.78,0,3.74,1.44,0,0,0,0,0,3.4,451.93,0,0,0,19.41,0,0.09,20.21,0,0,0,0.38,32.82,142.3,0,0.6,437.93,0.94,0,6.01,0,17.08,0,0,0,66.54,0,6.53,0,6.98,0,0,212.64,0,5.14,7.92,0,0,6.96,7.35,1.54,1,0.93,0,0,-0.01,3.39,0.94,0,-1.82,4.67,0,-5.13,1,0.08,14,0.92,-50.03,0,0,0,0,2.26,14,1051.13,0.32,0.03,0,161.89,0,2.28,1.23,39.53,0,0.44,0.01,254,6.47,11.05,166.14,62.14,1.77,2,2.91,1.43,0,0.51,0,0,0,0,0,165.5,293.68,2.32,-0.01,1.43,-0.01,0,0,0,0.93,-12.51,0,1,0,1.93,0,96.25,0.63,2.13,4.71,0.55,0,0.93,-0.01,0.05,0,0,0,40,144.77,0.94,56.62,133.09,68.31,7.5,0.46,0,1.53,0,4.7,0,0,0,0,90.52,0,0,0,11.52,0,165.76,0,0,3.48,2.09,0,133.09,0.37,0,0.3,0,13.59,6.45,0,55.3,3,1,1.11,2.28,49.61,0.1,0,6.73,0,3.95,14.78,0.83,0.01,24.3,0,3.39,6.31,0,0,-975.55,1,2.8,0,0,711.07,0,0,0,0.24,10.49,0,3.05,0,107.53,0,6.6,19.84,9.03,0,1.87,1.71,1149.9,0,0,0.64,18.74,6.52,0,0.21,0,1.19,1.46,0,0,15402.43,129.46,456.44,0.96,96.93,0,0,0,0,0,0.58,16.14,0,13,4.25,129.77,89.2,0,7.11,0,0,0,1.48,0,0,25.18,0.02,0,106.3,0,0,0,1.78,0.11,5083.26,0.95,0,37.97,0,1.12,5.12,0.03,0,11,0,0,0,6.94,14.7,6.47,0,133.09,0,0.93,0,0,-2.44,0,0,33.22,0,3.08,0.78,0.98,0.41,-0.39,0,0.53,0.58,0.24,0,2.71,5.68,0,0.03,1.45,1.92,0,0,2.22,0,26.83,0,0,0,0,1814.47,0,2.58,9.51,0,0,0,4.26,1.46,0,0.37,-26.9,7755.2,4.98,0.07,0,146.15,0,11.33,0,0,1.43,0.03,-0.22,1.33,4.32,2.55,0.19,-0.05,0,0,67.69,103.4,2.02,12,6.47,0,13923.47,0.93,0,0.03,0,0,10.95,0,17.51,26,-0.01,0,-0.06,76.41,0.95,0.04,0,1.44,0.98,3.02,0,0,0,106.3,0,2.52,4,0,0,0,0,0.08,5054.57,0,24.45,10,0.08,0.95,196.22,0.91,0,0,0,0,66.39,11.31,0,0,0,0,0,0,1,0.85,10.52,8.27,1827.37,6.83,0,0,0,2218.85,0,3.55,0,0.53,0,9.51,1.56,0,0,0.93,0.95,0,3.45,0.27,0.03,120.75,50,1.85,1.97,11.32,1.64,0,0,0.94,0.11,0,0.31,0,33.18,1.68,3.2,2.89,66.54,7,1.32,0,1.34,0,-0.04,16.04,0.04,0,0,1.29,1.17,0,0,0.08,1.99,0.17,-4.36,0,0,14,0.63,0.02,-0.04,0,0,0.94,0.02,0,1.83,12.11,0.45,1129.95,66.54,0.03,2.82,3.54,11720.23,0,0.29,-0.31,0,0,3.46,0,1.59,0,0.92,2.31,0,92.17,6.97,0,42.23,0,0,0,0,3.48,0,0,0,0,14,0,0.86,9.37,11.97,0,0,19.12,6799.58,1.72,0,0,15.55,36.74,0,0,0,9.66,2.4,0,0.05,0,0,0.38,0,4.57,2.53,0,0,0,38.47,34.87,0,9.51,9.48,0,94.04,6952.82,107.58,0,0,0.29,15.02,3.93,35.03,6.68,0.71,0.95,0,126.75,54.84,1.44,4.34,6.34,0.18,0,0.01,6.13,38.31,361.45,0,0,0.18,0,0,1.44,0,0.02,0.74,0,8.46,0,0.95,0.22,0,0.01,0.22,25.64,34.87,26.41,2.3,3.57,27.07,0.84,702.82,0.97,0.02,0,2.08,0,90.52,2363.87,0,0,0,7.88,0,0.72,0,0.78,0,11.32,26.57,14.42,0,7.48,0,1.2,1.97,0,0,-1.87,1.43,0,0,2.4,67.69,0,0,11.31,0,0,102.25,2.17,0.16,6.65,0,0.7,0.93,0,35.75,4.39,9.22,6,-0.01,0,0,10.96,0,3.46,0,21.59,18.42,17990.5,0.68,0,0,0.95,12,0,0,0,0.31,12,0.01,0.58,-0.15,6.97,0,0.2,0,2,0.29,2.29,0,0.1,90.52,0,18.04,0.5,12444.52,0,0,1.91,1.33,0,0.37,0,0,0,67.69,6.47,7.38,0,0.55,11,6.3,0,0,0,4.28,0.88,1.21,26.15,0.47,6.97,0,3.74,2,0,0.92,0.2,0.74,0,1.71,-0.05,9.51,0,90.52,1.44,6.91,4.75,0,0,36.04,0,0,0,75.49,2.76,0,6.31,2.48,0,0,0,0,6.92,0.35,-0.01,3.33,139.79,0,28.84,0,0,0,3.14,6.31,0,2,322.4,-0.3,1349.63,0,0.85,0.41,0,0.13,0,0,17.85,6.97,0,108.5,0,0,0,0,0,133.09,0,0,2.38,1.42,-0.55,2.55,0,0,0,0,3.05,0,6.01,0,984.6,0.73,0.5,0,-0.05,0,0.27,43.31,0,0.95,0,7,0,9.51,0.53,0.43,0.16,0.97,6.91,-0.25,0.37,14,38.16,66.54,66.54,0,0.05,1395.12,0,0,3.3,11.31,-91.09,51.02,0.7,3.35,0,0.77,6.23,78.14,0.45,0.17,2.06,0.56,0,0.02,3.5,0,0,10.24,48.77,0,50.03,6.99,23.43,0.57,16.33,0.03,0,8.41,26.73,459.53,8,-0.05,4.56,1.79,0,0,8.08,0,8.55,0.3,0,133.09,2.64,0,1.66,6.47,0,0,0,71.16,0,0,0,7.68,80.18,1.66,98.23,581.27,0,0.06,11400.03,0.57,41,2.32,0,6.03,0.02,0.95,0.94,0,0.01,0,0,1208.08,0,0,213.54,2.56,2.86,0.94,0,0,21.42,0,-0.06,0,-7.97,0,0,0,5.04,18.11,6.47,0,0,8.16,1.56,0.94,0,0.12,11.79,2.28,0.22,6.31,-0.01,6.45,90.62,1.23,0,0,34.61,0.13,6748.41,0.39,0,0,0,0,0,2.43,1.67,0,0,0,0,16.8,0,0,1.5,24.29,1237.1,815.04,5.81,-5.5,-0.01,0,6.55,1.87,0,0.81,0,26.47,-0.32,10.76,81.5,0,78.8,0.46,2214.43,0,0,4.38,4.49,1.5,0,0.11,0.32,0,0.55,0,0,1.95,0,0,0.14,-5.13,27.88,0,12104.55,0.69,4.27,0,1,0,0,0.94,0,0,0.38,-1.31,-0.25,0,42,0,133.09,0,472.47,0.31,9.67,55.15,77.17,297.83,0,2.57,8.82,4.47,0,9.54,-0.1,0,12.01,0,0.91,0.47,3.11,1.13,0.05,9.51,5.77,0,0,4.9,13,-0.05,0,3.57,0,0,0.91,0.6,0,0,107.58,0,0.01,0,0,0,3.74,11,0.94,13,3.56,-0.25,0,0.86,2.68,1.66,0.94,6.59,7,0.02,0,0,67.43,2.62,3.35,2.89,0,0.17,940.4,5,1.63,27.83,0.85,0.97,1,0,585.3,-0.45,0,40,0,0,3.01,589.14,1.99,10965.56,0,-6.73,0.17,0,0.94,0.01,0.63,1.17,69.75,0,2.46,2.84,0,23.45,-0.25,0,0,0,297.32,26.31,0,0.57,3.66,0,0.95,0,0,0.87,0,0,0.67,288.64,0,0.82,0,-100.06,0,0,0.97,0,0,161.44,34.29,0,7.85,1.95,0,0.32,0,3.74,0,0.22,4.56,2101.19,12.8,26.9,1.61,0,0,760.52,11,0,0.58,0,6.31,165.93,0,0,2.2,0,6.47,66.54,0,0.56,0.81,0.96,0,0,1.93,75.09,0,1.57,40.43,3.59,66.54,2.14,0,0.95,0,0,0,1.47,0,0.49,161.7,0.94,145.25,0,0,0,0,1.2,0.94,5.72,0.04,104.31,0.09,0,0,66.54,3.66,13.09,336.28,659.01,7.22,1.08,0,554.26,1.63,0,30.61,1.75,0.11,0,6.12,0.05,66.54,58.69,-53.81,1,0.03,0.19,0.55,0,4.81,0,107.28,0.93,0,0,30.31,0.95,0,155.19,-0.02,1.78,0,0.31,72.12,0.72,0,7.76,0,0,0.74,0.04,-0.25,10.16,90.52,0,-60.03,0,0,0.09,0,1,1.15,0,0,0,161.31,0,3.72,0,51.49,4.61,0,0,0,25.65,6.5,142.24,0,0,1.81,106.3,1.82,38.57,0.95,0,6.47,0,1.52,52.36,2.12,9.67,0,26.79,9.35,6.8,9.39,0,0.01,0.99,2.39,0,0,66.54,0.5,0.5,0,3.06,455,0,38.64,25.68,4.69,0,2.07,18.9,0,0,1.6,0,6.31,1,0,0,0,0,-0.01,0,51.74,0,133.09,1.7,2.03,2048.15,0,0.54,1103.89,0,0,0,0,4.54,0,0,0,0.2,0,0,0,106.36,648.18,0,0,-0.06,0,0,0.21,11.68,4.61,0,17.15,0.75,0,199.3,1617.16,1.07,0,2.01,99,0,0.03,0,155.5,7.46,0,0,0,0,66.54,0.02,0,0,0,0,-0.46,8.49,26.1,1.22,0.52,117.34,165.62,0,0,12.79,11.96,35.43,51.38,7.94,1.5,3.75,0,-0.09,0,-50.46,0,25.97,0.54,0,12,0,0,2.14,181.45,0,0,0,1.1,0,-0.26,0,1.23,1.54,0.95,-5.13,0,135.39,248.06,3.52,5.45,0,0.82,0,7.38,0,2.37,9768.8,1.19,0,0,90.52,66.54,0,0,1,1.01,3.5,8718.34,0,0.08,0,0,0.75,0,0,1.49,0.01,6.26,0,0,1.3,27.72,0,0.19,0.01,0,16.05,0.03,1,6.31,-0.05,0,1.79,0,110.54,0,4.24,1.44,2.96,28.7,19.18,0,0,0.43,0,0.25,0.07,5.64,0,0,1.23,0,0,5.9,3.14,26.02,0,-1.21,3.08,0.11,105.64,0,0.85,824.53,-0.01,0.68,0,0.04,0,6.31,1,0,0.97,0,72.85,80.51,0,0.94,823.92,7.25,2.78,0,0,0,1.24,0,-50.46,7.59,2.05,0,1.05,4.13,1.69,2.09,548.47,80.51,0,0,27.76,74.45,0,5.47,0,2.96,5935.76,0,10775.6,2.01,0,0,10.33,0,15.24,0,0,133.09,2.04,0.45,0,0.02,0,0,3.98,0.97,0.11,3.74,0.07,0,2.29,0.59,0,7.8,0.77,0,0.92,3.95,133.09,0,0,0.14,5.72,1.58,5.23,1.64,26.39,-0.1,27.9,0,2.68,0,15.45,0,0,10.19,0.13,0,1.2,0.97,0.69,-5.13,23.5,0,0,0,0,0,19.36,0,0,-0.01,0.38,1.76,0,6.58,0,0,0.29,0.89,1,0,0.78,0.69,1630.61,0.63,8.94,0,0,0.88,0.06,0.17,0,3.53,0.55,0,0,0.05,0,0,0,0,0,0,0,0.48,0,5.89,0,0,12.76,0,0,0,0,0,0.96,1433.85,8.55,2.51,0,16881.38,0.1,105.04,-0.01,17.56,133,133.09,0,0,28,9.91,0,0,0,1.95,2.86,0,8762,73.25,0.96,11.25,0,9.39,0,-5.13,0,0.56,0,0.31,72.41,0,0.27,-0.03,133.09,11.15,0.68,0.02,-0.01,0,0,3.69,0.86,3.3,2.28,1.95,0,2024.12,0,0,133.09,0,0,0,0,0,1.98,0,0,0,0,90.62,0,0,2.03,67.69,0,0,0,0.71,10.06,-4.19,165.05,0,0,3.65,2.03,0,0,0,0,1.6,0,10.62,3.12,4.54,54.01,0.29,1,0,0,0,0,0,-0.14,106.3,3,0.91,0.96,0,44.61,0,543.02,9,0,0,0,0,0.01,0.11,0,9.67,0.6,0,6.35,0.37,2.03,3.27,0.13,0,0.18,1.5,0,0,1.81,0,0,0.03,0,2,7.32,13,0.93,2.54,2.8,2.33,175.28,0.95,2.62,20.36,-524.62,0,0.74,1.78,0,5.76,344.7,1.44,12.21,0.55,0.95,2.64,19.65,165.54,0 +UMLKV0108,L,1-HEXADECENE,C16H32,Olefin (alkene) with single C=C double bond,Olefins,629-73-2,12395,CCCCCCCCCCCCCCC=C,2.7227,2.16,0.95,0.63,-6.15,-2.43,0,0.87,0,0,0,0.02,0,0,0,0,-0.25,0,0,0,3.84,0.02,0,0.57,0.72,0,0,0,0.4,-6.16,0.37,0,0.95,9.79,0,3.93,0,0,0,139.29,-27.33,91.55,0,327.93,2,0.08,0,0,1.48,6.19,0,0,0,0,1.89,139.29,0.43,0,0.96,0,114.66,13,0,648.18,0,0,3.63,0.94,177.08,12.77,35.98,59.32,5.49,1.37,0,1.08,0,8.26,0,0,1.5,1.21,0.31,0.79,0,3.75,1.44,0,0,0,0,0,3.45,572.85,0,0,0,19.84,0,0.06,20.21,0,0,0,0.38,39.37,158.88,0,0.79,500.2,0.95,0,12.66,0,20.43,0,0,0,87.36,0,7.14,0,6.98,0,0,213.28,0,5.18,8.09,0,0,6.97,7.35,1.47,1,0.94,0,0,-0.01,3.31,0.95,0,-1.99,4.67,0,-6.16,1,0.08,16,0.92,-50.03,0,0,0,0,2.32,16,1080.29,0.3,0.02,0,161.89,0,2.28,1.48,51.42,0,0.57,0,338,7.18,11.64,165.76,80.18,1.79,2.26,3.06,1.53,0,0.51,0,0,0,0,0,165.33,335.64,2.14,-0.01,1.42,-0.01,0,0,0,0.94,-12.51,0,1,0,2.2,0,120.75,0.59,2.38,7.72,0.55,0,0.94,0,0.04,0,0,0,46,144.72,0.95,66.77,174.73,68.38,8.5,0.47,0,1.6,0,4.88,0,0,0,0,114.83,0,0,0,12.98,0,165.5,0,0,5.96,2.14,0,174.73,0.37,0,0.29,0,15.48,7.17,0,63.2,3.22,1,1.18,2.52,55.44,0.1,0,6.73,0,3.78,14.5,0.84,0.01,26.67,0,3.24,7.59,0,0,-1125.64,1,2.97,0,0,836.84,0,0,0,0.2,11.9,0,3.47,0,108.14,0,6.95,20.15,8.94,0,1.89,1.72,1194.14,0,0,0.65,19.41,7.52,0,0.2,0,1.27,1.47,0,0,18360.34,140.13,460.75,0.97,112.3,0,0,0,0,0,0.6,27.27,0,15,5.11,166.54,107.25,0,7.11,0,0,0,1.56,0,0,28.78,0.02,0,139.29,0,0,0,1.55,0.09,7569.19,0.95,0,49.3,0,1.14,5.12,0.02,0,13,0,0,0,8.19,20,7.18,0,174.73,0,0.94,0,0,-2.13,0,0,35.61,0,3.18,0.96,0.98,0.35,-0.41,0,0.53,1.64,0.46,0,2.83,5.7,0,0.02,1.43,1.93,0,0,2.47,0,30.83,0,0,0,0,1806.13,0,2.77,10.92,0,0,0,4.97,1.44,0,0.37,-26.9,9768.8,4.98,0.06,0,146.97,0,13.24,0,0,1.48,0.02,-0.22,1.34,4.47,2.42,0.14,-0.04,0,0,88.54,105.04,2.04,14,7.18,0,16881.38,0.92,0,0.02,0,0,10.81,0,17.47,35.46,-0.01,0,-0.06,76.52,0.96,0.04,0,1.44,0.99,3.01,0,0,0,139.29,0,3.1,6,0,0,0,0,0.02,7534.73,0,36.07,12,0.06,0.96,224.25,0.9,0,0,0,0,75.62,13.22,0,0,0,0,0,0,1.13,0.87,10.79,8.43,2220.88,7.03,0,0,0,2612.36,0,3.69,0,0.54,0,10.92,1.61,0,0,0.94,0.98,0,3.48,0.27,0.03,145.25,58,1.86,2.37,13.23,1.69,0,0,0.95,0.1,0,0.3,0,43.05,1.66,3.3,3.04,87.36,8,1.34,0,1.45,0,-0.03,21.45,0.03,0,0,1.4,1.22,0,0,0.07,1.96,0.16,-5.03,0,0,16,0.58,0.02,-0.04,0,0,0.95,0.01,0,1.88,15.78,0.38,1291.37,87.36,0.02,2.97,3.55,13733.83,0,0.29,-0.31,0,0,3.51,0,1.62,0,0.94,2.67,0,105.26,6.97,0,42.23,0,0,0,0,3.5,0,0,0,0,16,0,0.88,9.82,20.14,0,0,19.65,7770.95,1.65,0,0,18.83,39.74,0,0,0,11.48,2.56,0,0.04,0,0,0.58,0,4.73,2.73,0,0,0,46.11,48.08,0,10.92,10.02,0,95.5,7946.07,140.58,0,0,0.29,17.66,4.08,46.51,6.84,0.89,0.9,0,145.25,71.58,1.42,4.36,6.52,0.18,0,0.01,6.97,46.16,450.59,0,0,0.18,0,0,1.44,0,0.02,0.75,0,8.58,0,0.95,0.19,0,0.01,0.22,25.63,34.88,34.26,2.48,3.58,34.92,1.01,712.21,0.98,0.02,0,2.3,0,114.83,2751.29,0,0,0,8.06,0,0.72,0,0.77,0,13.23,34.45,18.8,0,15.9,0,1.21,2.24,0,0,-2.44,1.42,0,0,2.62,88.54,0,0,13.22,0,0,104.31,2.18,0.14,7.65,0,0.7,0.94,0,46.45,4.62,9.4,8,-0.01,0,0,10.96,0,3.48,0,24.67,28.5,20948.41,0.66,0,0,0.96,14,0,0,0,0.3,14,0.01,0.73,-0.15,6.97,0,0.2,0,2,0.29,4.64,0,0.1,114.83,0,17.51,0.5,15402.43,0,0,2.27,1.51,0,0.37,0,0,0,88.54,7.18,7.32,0,0.55,13,7.59,0,0,0,5.04,1.04,1.21,33.99,0.43,6.97,0,3.75,2,0,0.93,0.24,0.75,0,3.43,-0.04,10.92,0,114.83,1.44,7.91,5.4,0,0,46.83,0,0,0,97.7,3.26,0,7.59,2.64,0,0,0,0,8.99,0.35,-0.01,3.38,142.95,0,38.19,0,0,0,3.24,7.59,0,2.28,368.45,-0.3,1579.04,0,0.87,0.47,0,0.13,0,0,20.34,6.97,0,133,0,0,0,0,0,174.73,0,0,2.39,1.41,-0.56,2.75,0,0,0,0,3.18,0,7.08,0,982.33,0.64,0.5,0,-0.04,0,0.23,49.5,0,0.95,0,9,0,10.92,0.53,0.43,0.16,0.97,7.91,-0.25,0.37,16,43.61,87.36,87.36,0,0.04,1390.88,0,0,3.43,13.22,-107.61,58.31,0.7,3.43,0,0.78,6.29,78.64,0.45,0.16,2.31,0.56,0,0.02,3.53,0,0,13.02,48.77,0,50.03,6.99,36.79,0.56,18.26,0.03,0,8.82,32.09,585.3,10,-0.04,9.56,2.08,0,0,8.36,0,8.73,0.29,0,174.73,6.66,0,1.67,7.18,0,0,0,89.2,0,0,0,7.68,98.23,2.16,116.27,587.67,0,0.06,13227.12,0.52,47,2.53,0,6.03,0.02,1.1,0.95,0,0.01,0,0,1205.41,0,0,228.14,2.71,6.03,1.08,0,0,27.91,0,-0.05,0,-8.41,0,0,0,5.73,26.62,7.18,0,0,10.56,1.58,0.95,0,0.11,11.79,2.28,0.22,7.59,-0.01,9.34,114.91,1.33,0,0,39.78,0.1,8762,0.39,0,0,0,0,0,2.62,1.53,0,0,0,0,16.37,0,0,1.5,31.42,1630.61,813.89,6,-6.5,0,0,6.72,1.87,0,1.48,0,34.32,-0.28,13.36,92,0,101.93,0.47,2551.39,0,0,6.18,5.12,1.5,0,0.1,0.32,0,0.55,0,0,1.95,0,0,0.13,-6.16,35.74,0,13952.95,0.7,4.34,0,1,0,0,0.95,0,0,0.35,-1.14,-0.25,0,48,0,174.73,0,471.97,0.3,11.07,71.91,91.03,419.1,0,2.65,9.06,4.67,0,9.72,-0.09,0,14.11,0,1.05,0.43,3.86,1.38,0.04,10.92,5.79,0,0,5.21,15,-0.04,0,3.55,0,0,0.91,0.6,0,0,140.58,0,0.01,0,0,0,3.75,13,0.95,15,5.74,-0.25,0,0.88,2.87,1.63,0.95,6.95,8,0.01,0,0,77.47,3.03,3.41,2.89,0,0.16,960.19,7,1.61,38.04,0.85,0.97,1,0,711.07,-0.45,0,46,0,0,3.03,587.93,2.02,13923.47,0,-6.73,0.17,0,0.95,0.01,0.58,1.29,78.25,0,2.66,3.17,0,28.24,-0.25,0,0,0,340.87,31.69,0,0.52,3.81,0,0.95,0,0,0.88,0,0,0.68,289.94,0,0.8,0,-100.06,0,0,0.97,0,0,166.02,41.59,0,18.72,1.97,0,0.3,0,3.75,0,0.25,4.63,2401.36,12.28,26.9,1.41,0,0,886.29,13,0,0.59,0,7.59,165.62,0,0,2.4,0,7.18,87.36,0,0.56,2.19,0.97,0,0,2.04,97.17,0,1.6,46.21,3.6,87.36,2.14,0,0.96,0,0,0,1.48,0,0.61,208.1,0.95,169.75,0,0,0,0,1.21,0.95,9.45,0.01,105.64,0.09,0,0,87.36,3.69,15.08,338.2,731.6,7.39,1.22,0,639.72,1.65,0,34.98,1.8,0.11,0,6.42,0.04,87.36,76.11,-53.81,1,0.02,0.05,0.55,0,5,0,116.06,0.94,0,0,30.57,0.96,0,155.03,-0.02,1.79,0,0.3,72.91,0.73,0,8.27,0,0,0.74,0.04,-0.21,13.4,114.83,0,-78.73,0,0,0.08,0,1,1.28,0,0,0,207.67,0,3.73,0,58.85,4.63,0,0,0,33.4,7.5,155.35,0,0,1.83,139.29,1.83,44.08,0.96,0,7.18,0,1.39,67.96,2.13,14.49,0,34.64,10.73,7.84,10.74,0,0.01,2.63,2.45,0,0,87.36,0.5,0.5,0,3.51,680,0,44.16,33.52,4.97,0,2.25,22.24,0,0,1.65,0,7.59,1,0,0,0,0,-0.01,0,61,0,174.73,1.63,2.04,2340.74,0,0.53,1268.05,0,0,0,0,4.63,0,0,0,0.2,0,0,0,124.4,773.95,0,0,-0.03,0.01,0,0.06,15.25,5.01,0,26.4,0.91,0,209.02,1611.76,1.21,0,2.35,121,0,0.02,0,180,10.63,0,0,0,0,87.36,0.01,0,0,0,0,-0.39,8.48,33.95,1.26,0.52,119.53,165.41,0,0,21.55,15.27,46.04,51.41,9.08,1.5,3.76,0,-0.06,0,-55.78,0,33.82,0.55,0,14,0,0,5.42,188.04,0,0,0,1.11,0,-0.26,0,1.23,1.6,0.96,-6.16,0,177.08,282.66,3.54,5.8,0,0.83,0,7.47,0,2.28,11782.4,1.22,0,0,114.83,87.36,0,0,1,1,4.05,10024.33,0,0.09,0,0,0.74,0,0,1.54,0.01,6.46,0,0,1.39,35.57,0,0.19,0.01,0,15.29,0.04,1,7.59,-0.04,0,1.81,0,115.7,0,4.21,1.44,3.1,30.79,23.27,0,0,0.43,0,0.25,0.06,11.86,0,0,1.23,0,0,6.22,3.26,33.68,0,-1.21,2.92,0.11,106.58,0,0.86,838.1,-0.01,0.67,0,0.04,0,7.59,1,0,0.97,0,84.65,103.69,0,0.95,948.18,7.25,5.67,0,0,0,1.25,0,-55.78,7.62,2.08,0,1.1,7.83,1.73,2.14,615.9,103.69,0,0,35.61,96.37,0,5.62,0,3.46,6801.84,0,12789.2,5.11,0,0,10.82,0,15.26,0,0,174.73,2.32,0.46,0,0.02,0,0,4,0.98,0.1,3.75,0.07,0,2.56,0.59,0,12.7,0.78,0,0.92,3.78,174.73,0,0,0.13,5.83,1.6,5.39,1.65,34.24,-0.12,35.79,0,2.86,0,18.43,0,0,11.63,0.13,0,1.21,0.97,0.7,-6.16,26.5,0,0,0,0,0,28.48,0,0,-0.01,0.34,1.78,0,6.9,0,0,0.29,0.89,1,0,0.79,0.78,2024.12,0.59,8.95,0,0,0.84,0.06,0.17,0,3.58,0.55,0,0,0.04,0,0,0,0,0,0,0,0.69,0,6.05,0,0,12.56,0,0,0,0,0,0.96,1827.37,10.78,2.48,0,19839.29,0.1,106.15,-0.01,16.82,157.5,174.73,0,0,32,24.34,0,0,0,2.2,3.01,0,10775.6,73.86,0.97,12.82,0,11.61,0,-6.16,0,0.55,0,0.26,79.42,0,0.27,-0.01,174.73,16.31,0.63,0.02,-0.01,0,0,3.7,0.87,3.35,2.28,2.01,0,2417.64,0,0,174.73,0,0,0,0,0,4,0,0,0,0,114.91,0,0,2.04,88.54,0,0,0,0.71,11.48,-5.06,164.95,0,0,3.65,2.04,0,0,0,0,1.67,0,12.1,3.22,5.24,54.28,0.29,1,0,0,0,0,0,-0.15,139.29,3.43,0.9,1.11,0,52.28,0,680.46,11,0,0,0,0,0.01,0.11,0,11.07,0.6,0,7.35,0.37,2.04,3.36,0.09,0,0.18,1.5,0,0,1.84,0,0,0.02,0,2,17.31,15,0.94,2.68,2.81,2.56,175.41,0.97,2.81,20.57,-605.33,0,0.92,2.13,0,6.79,346.72,1.44,12.21,0.57,0.95,2.77,20.01,165.54,0 +UMLKV0109,L,1-OCTADECENE,C18H36,Olefin (alkene) with single C=C double bond,Olefins,112-88-9,8217,CCCCCCCCCCCCCCCCC=C,3.5276,1.85,0.96,0.64,-6.86,-2.43,0,1.01,0,0,0,0.02,0,0,0,0,-0.25,0,0,0,9.07,0.01,0,0.57,0.73,0,0,0,0.4,-7.24,0.37,0,0.95,9.78,0,4.16,0,0,0,176.68,-30.98,96.83,0,327.82,2,0.06,0,0,1.55,6.97,0,0,0,0,1.9,176.68,0.43,0,0.97,0,141.29,15,0,773.95,0,0,3.65,1.07,224.32,17.89,45.61,59.29,5.46,1.46,0,1.07,0,11.15,0,0,1.5,1.3,0.31,0.8,0,3.76,1.45,0,0,0,0,0,3.49,715.69,0,0,0,20.15,0,0.05,20.2,0,0,0,0.36,46.39,173.07,0,0.94,573.9,0.96,0,24.82,0,23.89,0,0,0,110.97,0,7.71,0,6.98,0,0,213.78,0,5.2,8.23,0,0,6.97,7.35,1.4,1,0.95,0,0,-0.01,3.21,0.96,0,-2.16,4.67,0,-7.24,1,0.08,18,0.92,-50.03,0,0,0,0,2.34,18,1097.23,0.28,0.02,0,161.89,0,2.29,1.73,64.74,0,0.69,0,434,7.86,12.19,165.5,98.23,1.81,2.47,3.18,1.6,0,0.51,0,0,0,0,0,165.2,377.59,1.96,-0.01,1.41,-0.01,0,0,0,0.95,-12.51,0,1,0,2.42,0,145.25,0.56,2.58,12.11,0.55,0,0.95,0,0.03,0,0,0,52,144.68,0.95,77.08,221.93,68.37,9.5,0.47,0,1.66,0,5.04,0,0,0,0,141.43,0,0,0,14.42,0,165.33,0,0,9.11,2.18,0,221.93,0.36,0,0.29,0,17.39,7.85,0,71.1,3.44,1,1.24,2.7,61.26,0.1,0,6.73,0,4.73,14.31,0.86,0,29.1,0,3.09,8.91,0,0,-1275.72,1,3.1,0,0,962.61,0,0,0,0.16,13.31,0,3.9,0,108.6,0,7.3,20.37,8.87,0,1.91,1.73,1218.3,0,0,0.65,19.84,8.52,0,0.18,0,1.28,1.48,0,0,21318.25,150,463.67,0.97,127.68,0,0,0,0,0,0.59,43.95,0,17,6.01,207.68,125.29,0,7.11,0,0,0,1.61,0,0,32.37,0.02,0,176.68,0,0,0,1.32,0.06,10744.18,0.96,0,62.03,0,1.15,5.12,0.02,0,15,0,0,0,9.78,24.61,7.86,0,221.93,0,0.95,0,0,-1.89,0,0,37.85,0,3.26,1.13,0.98,0.28,-0.42,0,0.54,3.87,0.65,0,2.94,5.7,0,0.02,1.42,1.93,0,0,2.65,0,34.83,0,0,0,0,1799.79,0,2.92,12.33,0,0,0,5.67,1.42,0,0.36,-26.9,11782.4,4.98,0.05,0,147.59,0,15.18,0,0,1.52,0.02,-0.22,1.35,4.6,2.3,0.1,-0.04,0,0,112.16,106.15,2.05,16,7.86,0,19839.29,0.92,0,0.02,0,0,10.72,0,17.16,43.91,-0.01,0,-0.06,76.51,0.97,0.03,0,1.45,0.99,2.38,0,0,0,176.68,0,3.4,8,0,0,0,0,0.02,10703.77,0,51.4,14,0.05,0.97,252.28,0.93,0,0,0,0,84.86,15.16,0,0,0,0,0,0,1.23,0.88,10.94,8.58,2614.39,7.07,0,0,0,3005.88,0,3.78,0,0.54,0,12.33,1.24,0,0,0.96,0.99,0,3.49,0.27,0.03,169.75,66,1.86,2.79,15.17,1.72,0,0,0.96,0.09,0,0.3,0,54.62,1.64,3.36,3.14,110.97,9,1.35,0,1.53,0,-0.03,27.41,0.03,0,0,1.48,1.19,0,0,0.06,1.93,0.16,-5.7,0,0,18,0.54,0.02,-0.05,0,0,0.96,0.01,0,1.89,19.87,0.3,1452.79,110.97,0.02,3.08,3.55,15747.42,0,0.29,-0.31,0,0,3.55,0,1.62,0,0.95,2.98,0,118.09,6.97,0,42.2,0,0,0,0,3.52,0,0,0,0,18,0,0.89,10.24,32.45,0,0,20.01,8742.32,1.6,0,0,22.23,42.56,0,0,0,13.35,2.71,0,0.03,0,0,0.75,0,4.86,2.88,0,0,0,53.82,60.45,0,12.33,9.86,0,96.52,8939.33,177.99,0,0,0.29,20.36,4.2,59.22,6.98,1.06,0.86,0,163.75,90.64,1.41,4.36,6.56,0.18,0,0,7.86,54.5,557.68,0,0,0.17,0,0,1.45,0,0.03,0.76,0,8.66,0,0.96,0.16,0,0,0.22,25.61,34.87,43.09,2.64,3.58,43.76,1.13,718.29,0.98,0.02,0,2.48,0,141.43,3138.71,0,0,0,8.21,0,0.72,0,0.77,0,15.17,43.32,24.04,0,31.28,0,1.21,2.53,0,0,-3.02,1.41,0,0,2.8,112.16,0,0,15.15,0,0,105.64,2.18,0.14,8.65,0,0.7,0.95,0,58.45,4.76,9.56,10,0,0,0,10.95,0,3.27,0,27.75,36.21,23906.32,0.64,0,0,0.97,16,0,0,0,0.3,16,0.01,0.87,-0.16,6.97,0,0.2,0,2,0.29,8.7,0,0.09,141.43,0,16.96,0.5,18360.34,0,0,2.62,1.71,0,0.36,0,0,0,112.16,7.86,7.27,0,0.55,15,8.91,0,0,0,5.9,1.17,1.21,42.83,0.4,6.98,0,3.76,2,0,0.94,0.28,0.76,0,6.23,-0.04,12.33,0,141.43,1.45,8.91,6.09,0,0,58.93,0,0,0,122.62,3.76,0,8.91,2.77,0,0,0,0,10.46,0.35,-0.01,3.42,145.06,0,48.46,0,0,0,3.31,8.91,0,2.55,414.51,-0.3,1811.31,0,0.84,0.53,0,0.13,0,0,22.83,6.97,0,157.5,0,0,0,0,0,221.93,0,0,2.24,1.41,-0.57,2.9,0,0,0,0,3.27,0,8.41,0,980.1,0.55,0.5,0,-0.04,0,0.18,55.68,0,0.96,0,11,0,12.33,0.52,0.43,0.15,0.97,8.91,-0.25,0.36,18,49.06,110.97,110.97,0,0.03,1387.08,0,0,3.56,15.16,-121,65.6,0.7,3.5,0,0.79,6.33,79.01,0.45,0.16,2.51,0.55,0,0.02,3.54,0,0,16.22,48.77,0,50.03,6.99,47.6,0.56,20.61,0.02,0,8.92,37.59,711.07,12,-0.04,13.01,2.3,0,0,8.56,0,8.88,0.29,0,221.93,18.39,0,1.67,7.86,0,0,0,107.25,0,0,0,7.68,116.27,2.23,134.31,591.91,0,0.06,15054.21,0.48,53,2.71,0,6.02,0.01,1.22,0.96,0,0.01,0,0,1202.8,0,0,236.26,2.83,7.7,1.21,0,0,35.18,0,-0.05,0,-8.5,0,0,0,6.46,37.9,7.86,0,0,13.05,1.59,0.96,0,0.1,11.79,2.29,0.22,8.91,-0.01,10.94,141.5,1.39,0,0,45.99,0.07,10775.6,0.39,0,0,0,0,0,2.63,1.4,0,0,0,0,16.11,0,0,1.5,39.82,2024.12,812.63,6.12,-7.5,0,0,6.86,1.86,0,1.56,0,43.15,-0.25,16.64,102.5,0,127.91,0.47,2888.35,0,0,7.02,5.75,1.5,0,0.09,0.32,0,0.56,0,0,1.96,0,0,0.11,-7.24,44.58,0,15801.36,0.7,4.36,0,1.01,0,0,0.95,0,0,0.33,-1.02,-0.25,0,54,0,221.93,0,471.46,0.3,12.46,90.98,105.1,577.87,0,2.66,9.13,4.84,0,9.82,-0.08,0,16.25,0,1.18,0.4,4.55,1.63,0.03,12.33,5.8,0,0,5.4,17,-0.04,0,3.53,0,0,0.91,0.59,0,0,177.99,0,0.01,0,0,0,3.76,15,0.96,17,8.75,-0.25,0,0.89,3.01,1.61,0.96,6.84,9,0.01,0,0,87.5,3.43,3.45,2.88,0,0.14,972.23,9,1.61,47.27,0.86,0.97,1,0,836.84,-0.45,0,52,0,0,3.03,586.72,2.02,16881.38,0,-6.73,0.17,0,0.95,0.01,0.54,1.39,86.75,0,2.82,3.45,0,33.34,-0.25,0,0,0,384.42,37.41,0,0.48,3.9,0,0.96,0,0,0.89,0,0,0.68,290.89,0,0.79,0,-100.06,0,0,0.97,0,0,168.98,49.09,0,27.07,1.98,0,0.28,0,3.76,0,0.28,4.66,2701.53,11.85,26.9,1.19,0,0,1012.05,15,0,0.59,0,8.91,165.41,0,0,2.56,0,7.86,110.97,0,0.56,5.36,0.97,0,0,2.06,121.94,0,1.61,51.98,3.6,110.97,2.14,0,0.97,0,0,0,1.48,0,0.74,260.03,0.96,194.25,0,0,0,0,1.21,0.96,14.99,0.01,106.58,0.09,0,0,110.97,3.7,17.07,339.55,807.44,7.54,1.33,0,725.18,1.67,0,39.36,1.83,0.11,0,6.49,0.04,110.97,95.65,-53.81,1,0.02,0.05,0.55,0,5.17,0,124.38,0.95,0,0,30.77,0.97,0,154.92,-0.02,1.8,0,0.3,73.46,0.73,0,8.59,0,0,0.74,0.04,-0.19,15.87,141.43,0,-97.7,0,0,0.08,0,1,1.38,0,0,0,259.58,0,3.75,0,66.21,4.63,0,0,0,42.09,8.5,167.11,0,0,1.85,176.68,1.85,49.59,0.97,0,7.86,0,1.26,85.46,2,17.87,0,43.47,11.84,8.89,12.08,0,0.01,6.59,2.48,0,0,110.97,0.51,0.5,0,3.99,969,0,49.68,42.36,5.1,0,2.38,25.64,0,0,1.69,0,8.91,1,0,0,0,0,-0.01,0,70.42,0,221.93,1.55,2.04,2633.33,0,0.53,1432.75,0,0,0,0,4.71,0,0,0,0.2,0,0,0,142.44,899.72,0,0,-0.02,0.02,0,0.05,19.01,5.2,0,33.37,1.04,0,214.78,1607.19,1.32,0,2.66,143,0,0.02,0,204.5,14.72,0,0,0,0,110.97,0.01,0,0,0,0,-0.35,8.47,42.78,1.26,0.53,121.03,165.26,0,0,34.73,19.15,57.94,51.39,10.22,1.5,3.76,0,-0.04,0,-61.51,0,42.65,0.55,0,16,0,0,14.7,192.15,0,0,0,1.11,0,-0.25,0,1.23,1.65,0.97,-7.24,0,224.32,317.25,3.56,6.02,0,0.83,0,7.52,0,2.18,13795.99,1.23,0,0,141.43,110.97,0,0,1,1,4.61,11330.31,0,0.1,0,0,0.74,0,0,1.58,0.01,6.6,0,0,1.46,44.41,0,0.19,0.01,0,14.65,0.04,1,8.91,-0.04,0,1.82,0,116.77,0,4.19,1.44,3.2,32.76,27.41,0,0,0.43,0,0.25,0.06,23.21,0,0,1.23,0,0,6.12,3.35,42.71,0,-1.21,2.78,0.11,107.27,0,0.87,846.66,-0.01,0.67,0,0.04,0,8.91,1,0,0.97,0,94.28,129.63,0,0.95,1072.95,7.25,10.8,0,0,0,1.25,0,-61.51,7.63,2.1,0,1.13,14.65,1.77,2.18,690.67,129.63,0,0,44.45,120.96,0,5.76,0,3.96,7667.92,0,14802.79,13.78,0,0,11.27,0,15.27,0,0,221.93,2.6,0.46,0,0.02,0,0,4.02,0.98,0.08,3.76,0.07,0,2.73,0.6,0,20.16,0.78,0,0.92,4.73,221.93,0,0,0.13,5.87,1.61,5.53,1.65,43.07,-0.13,44.66,0,3,0,21.41,0,0,13.08,0.13,0,1.21,0.97,0.71,-7.24,29.5,0,0,0,0,0,40.56,0,0,-0.01,0.29,1.8,0,6.97,0,0,0.29,0.9,1,0,0.8,0.89,2417.64,0.56,8.96,0,0,0.83,0.06,0.17,0,3.62,0.55,0,0,0.04,0,0,0,0,0,0,0,0.85,0,6.19,0,0,12.43,0,0,0,0,0,0.96,2220.88,13.27,2.45,0,22797.2,0.1,106.95,-0.01,16.16,182,221.93,0,0,36,36.11,0,0,0,2.4,3.12,0,12789.2,74.3,0.98,14.4,0,13.98,0,-7.24,0,0.55,0,0.2,86.24,0,0.26,0,221.93,23.25,0.58,0.01,-0.01,0,0,3.7,0.88,3.39,2.29,2.02,0,2811.15,0,0,221.93,0,0,0,0,0,4.87,0,0,0,0,141.5,0,0,2.04,112.16,0,0,0,0.71,12.89,-5.98,164.87,0,0,3.64,2.04,0,0,0,0,1.72,0,13.59,3.29,5.95,54.5,0.29,1,0,0,0,0,0,-0.15,176.68,3.84,0.91,1.23,0,59.99,0,836.68,13,0,0,0,0,0,0.11,0,12.46,0.6,0,8.35,0.36,2.04,3.43,0.07,0,0.18,1.5,0,0,1.85,0,0,0.02,0,2,24.84,17,0.95,2.71,2.82,2.73,175.49,0.99,2.95,20.73,-686.04,0,1.05,2.48,0,8.04,348.07,1.45,12.21,0.58,0.96,2.89,20.27,165.54,0 +UMLKV0110,L,1-EICOSENE,C20H40,Olefin (alkene) with single C=C double bond,Olefins,7/1/3452,18936,CCCCCCCCCCCCCCCCCCC=C,4.905,1.62,0.96,0.64,-6.84,-2.43,0,1.13,0,0,0,0.01,0,0,0,0,-0.25,0,0,0,19.26,0.01,0,0.57,0.73,0,0,0,0.4,-8.34,0.37,0,0.96,9.77,0,4.36,0,0,0,218.48,-34.62,101.96,0,327.68,2,0.1,0,0,1.6,7.75,0,0,0,0,1.9,218.48,0.43,0,0.97,0,170.12,17,0,899.72,0,0,3.66,1.19,277.13,24.22,55.59,59.22,5.43,1.54,0,1.06,0,14.38,0,0,1.5,1.38,0.32,0.8,0,3.77,1.46,0,0,0,0,0,3.51,837.6,0,0,0,20.37,0,0.05,20.18,0,0,0,0.33,53.68,185.79,0,1.07,620.81,0.96,0,44.01,0,27.45,0,0,0,137.35,0,8.26,0,6.98,0,0,214.17,0,5.22,8.36,0,0,6.97,7.34,1.35,1,0.96,0,0,-0.01,3.1,0.96,0,-2.32,4.67,0,-8.34,1,0.08,20,0.92,-50.03,0,0,0,0,2.36,20,1107.75,0.26,0.01,0,161.89,0,2.29,1.98,79.48,0,0.82,0,542,8.51,12.7,165.33,116.27,1.82,2.64,3.27,1.66,0,0.51,0,0,0,0,0,165.1,419.55,1.82,-0.01,1.4,-0.01,0,0,0,0.96,-12.51,0,1,0,2.59,0,169.75,0.52,2.75,17.88,0.56,0,0.96,0,0.02,0,0,0,58,144.64,0.96,87.41,274.71,68.31,10.5,0.47,0,1.7,0,5.17,0,0,0,0,170.22,0,0,0,15.85,0,165.2,0,0,12.91,2.21,0,274.71,0.36,0,0.29,0,19.26,8.51,0,79,3.66,1,1.29,2.84,67.08,0.1,0,6.73,0,5.12,14.18,0.87,0,29.34,0,2.97,10.27,0,0,-1425.81,1,3.2,0,0,1088.38,0,0,0,0.13,14.73,0,4.32,0,108.96,0,7.65,20.54,8.81,0,1.92,1.73,1232.8,0,0,0.65,20.15,9.52,0,0.17,0,1.21,1.48,0,0,24276.16,159.28,465.66,0.98,143.05,0,0,0,0,0,0.55,66.77,0,19,6.98,253.21,143.33,0,7.11,0,0,0,1.66,0,0,35.97,0.02,0,218.48,0,0,0,1.15,0.05,14683.63,0.96,0,76.14,0,1.16,5.12,0.02,0,17,0,0,0,11.85,27.73,8.51,0,274.71,0,0.96,0,0,-1.7,0,0,39.98,0,3.31,1.31,0.98,0.24,-0.43,0,0.54,7.52,0.8,0,3.04,5.7,0,0.02,1.41,1.94,0,0,2.8,0,38.83,0,0,0,0,1794.15,0,3.03,13.74,0,0,0,6.38,1.41,0,0.36,-26.9,13795.99,4.98,0.05,0,148.08,0,17.15,0,0,1.55,0.02,-0.22,1.36,4.71,2.21,0.08,-0.03,0,0,138.57,106.95,2.06,18,8.51,0,22797.2,0.92,0,0.02,0,0,10.64,0,16.77,50.08,-0.01,0,-0.06,76.44,0.98,0.03,0,1.46,0.99,2.2,0,0,0,218.48,0,3.37,10,0,0,0,0,0.04,14637.37,0,70.46,16,0.05,0.97,280.31,0.92,0,0,0,0,94.09,17.12,0,0,0,0,0,0,1.31,0.89,11.03,8.7,3007.91,6.94,0,0,0,3399.39,0,3.87,0,0.54,0,13.74,1.13,0,0,0.96,1.01,0,3.51,0.27,0.03,194.25,74,1.86,3.23,17.14,1.75,0,0,0.96,0.09,0,0.3,0,67.62,1.63,3.41,3.22,137.35,10,1.36,0,1.59,0,-0.03,33.56,0.03,0,0,1.54,1.12,0,0,0.05,1.92,0.16,-6.37,0,0,20,0.5,0.02,-0.05,0,0,0.96,0.02,0,1.9,24.37,0.26,1614.21,137.35,0.02,3.16,3.56,17761.02,0,0.29,-0.31,0,0,3.58,0,1.63,0,0.96,3.25,0,130.79,6.98,0,42.16,0,0,0,0,3.54,0,0,0,0,20,0,0.9,10.62,49.39,0,0,20.27,9713.69,1.55,0,0,25.75,45.24,0,0,0,15.26,2.83,0,0.03,0,0,0.89,0,4.98,2.99,0,0,0,61.57,70.22,0,13.74,9.24,0,97.24,9932.59,219.79,0,0,0.29,23.06,4.32,72.63,7.1,1.24,0.84,0,182.25,111.91,1.41,4.37,6.44,0.18,0,0,8.82,63.37,620.07,0,0,0.15,0,0,1.46,0,0.03,0.77,0,8.7,0,0.96,0.14,0,0,0.22,25.59,34.85,52.89,2.77,3.58,53.55,1.23,722.3,0.98,0.01,0,2.64,0,170.22,3526.12,0,0,0,8.34,0,0.72,0,0.77,0,17.14,53.15,30.02,0,55.52,0,1.21,2.85,0,0,-3.59,1.4,0,0,2.94,138.57,0,0,17.12,0,0,106.58,2.19,0.13,9.65,0,0.7,0.96,0,71.75,4.87,9.69,12,0,0,0,10.93,0,3.01,0,30.84,40.45,26864.23,0.62,0,0,0.97,18,0,0,0,0.3,18,0.01,1,-0.16,6.98,0,0.2,0,2,0.29,14.75,0,0.09,170.22,0,16.42,0.5,21318.25,0,0,2.97,1.92,0,0.36,0,0,0,138.57,8.51,7.23,0,0.55,17,10.27,0,0,0,6.94,1.27,1.21,52.62,0.37,6.98,0,3.77,2,0,0.95,0.32,0.77,0,10.05,-0.03,13.74,0,170.22,1.46,9.91,6.84,0,0,72.35,0,0,0,150.25,4.26,0,10.27,2.89,0,0,0,0,11.06,0.35,-0.01,3.45,146.51,0,59.15,0,0,0,3.36,10.27,0,2.81,460.57,-0.3,2046.59,0,0.78,0.59,0,0.13,0,0,25.3,6.97,0,182,0,0,0,0,0,274.71,0,0,2.06,1.4,-0.58,3.03,0,0,0,0,3.35,0,10.11,0,977.84,0.48,0.5,0,-0.03,0,0.16,61.87,0,0.96,0,13,0,13.74,0.52,0.43,0.15,0.98,9.91,-0.25,0.36,20,54.51,137.35,137.35,0,0.03,1383.42,0,0,3.66,17.12,-128.43,72.89,0.7,3.54,0,0.79,6.35,79.28,0.45,0.16,2.68,0.55,0,0.02,3.56,0,0,19.75,48.77,0,50.03,6.99,54.29,0.56,21.24,0.03,0,8.59,43.15,836.84,14,-0.03,14.37,2.48,0,0,8.74,0,9.02,0.29,0,274.71,41.43,0,1.67,8.51,0,0,0,125.29,0,0,0,7.68,134.31,1.94,152.36,594.75,0,0.06,16881.31,0.45,59,2.85,0,6.01,0.01,1.31,0.96,0,0.01,0,0,1200.15,0,0,241.29,2.94,7.8,1.34,0,0,43.23,0,-0.04,0,-8.09,0,0,0,7.26,52.05,8.51,0,0,15.47,1.61,0.96,0,0.09,11.79,2.29,0.22,10.27,-0.01,11.05,170.27,1.44,0,0,52.74,0.06,12789.2,0.38,0,0,0,0,0,2.5,1.29,0,0,0,0,15.93,0,0,1.5,49.34,2417.64,811.27,6.23,-8.5,0,0,6.99,1.86,0,1.25,0,52.94,-0.23,17.97,113,0,156.7,0.48,3225.3,0,0,6.82,6.37,1.5,0,0.08,0.31,0,0.56,0,0,1.96,0,0,0.1,-8.34,54.37,0,17649.76,0.71,4.38,0,1.01,0,0,0.96,0,0,0.31,-0.91,-0.25,0,60,0,274.71,0,470.95,0.3,13.86,112.27,119.18,708.33,0,2.6,8.97,4.99,0,9.89,-0.07,0,18.4,0,1.28,0.37,5.17,1.88,0.03,13.74,5.81,0,0,5.56,19,-0.03,0,3.51,0,0,0.91,0.59,0,0,219.79,0,0.01,0,0,0,3.77,17,0.96,19,12.41,-0.25,0,0.9,3.12,1.59,0.96,6.41,10,0.02,0,0,97.53,3.83,3.48,2.88,0,0.13,979.89,11,1.6,54.13,0.86,0.98,1,0,962.61,-0.45,0,58,0,0,3.04,585.52,2.03,19839.29,0,-6.73,0.17,0,0.96,0.01,0.5,1.47,95.25,0,2.95,3.7,0,38.76,-0.25,0,0,0,427.98,43.49,0,0.45,3.98,0,0.96,0,0,0.89,0,0,0.69,291.59,0,0.79,0,-100.06,0,0,0.98,0,0,170.99,56.7,0,31.69,1.99,0,0.26,0,3.77,0,0.32,4.69,3001.7,11.48,26.9,1.03,0,0,1137.82,17,0,0.59,0,10.27,165.26,0,0,2.71,0,8.51,137.35,0,0.56,11.06,0.98,0,0,1.95,149.39,0,1.63,57.76,3.6,137.35,2.14,0,0.97,0,0,0,1.48,0,0.86,317.51,0.97,218.75,0,0,0,0,1.22,0.96,22.46,0.03,107.27,0.09,0,0.01,137.35,3.72,19.06,340.51,845.66,7.66,1.41,0,810.64,1.68,0,43.73,1.85,0.11,0,6.23,0.03,137.35,117.3,-53.81,1,0.01,0.07,0.55,0,5.32,0,132.36,0.96,0,0,30.93,0.98,0,154.82,-0.02,1.81,0,0.3,73.85,0.74,0,8.86,0,0,0.75,0.04,-0.17,17.13,170.22,0,-108.61,0,0,0.08,0,1,1.46,0,0,0,317.04,0,3.76,0,73.56,4.64,0,0,0,51.72,9.5,177.94,0,0,1.86,218.48,1.86,55.1,0.98,0,8.51,0,1.16,104.83,1.84,19.26,0,53.27,13.18,9.93,13.42,0,0.01,13.98,2.49,0,0,137.35,0.51,0.5,0,4.52,1330,0,55.2,52.15,5.08,0,2.48,29.06,0,0,1.72,0,10.27,1,0,0,0,0,-0.01,0,79.85,0,274.71,1.5,2.05,2925.92,0,0.53,1598.19,0,0,0,0,4.77,0,0,0,0.2,0,0,0,160.49,1025.49,0,0,-0.01,0.03,0,0.08,22.75,5.09,0,37.03,1.15,0,218.48,1602.88,1.41,0,2.94,165,0,0.02,0,229,19.66,0,0,0,0,137.35,0.01,0,0,0,0,-0.31,8.46,52.57,1.23,0.53,122.08,165.14,0,0,52.84,23.5,71.14,51.34,11.35,1.5,3.76,0,-0.02,0,-72.66,0,52.45,0.55,0,18,0,0,32.88,194.87,0,0,0,1.11,0,-0.25,0,1.23,1.7,0.97,-8.34,0,277.13,351.84,3.57,6.19,0,0.84,0,7.55,0,2.11,15809.59,1.22,0,0,170.22,137.35,0,0,1,1,5.26,12636.29,0,0.1,0,0,0.74,0,0,1.61,0.01,6.73,0,0,1.5,54.21,0,0.19,0.01,0,14.1,0.04,1,10.27,-0.03,0,1.83,0,112.43,0,4.17,1.44,3.28,34.62,31.59,0,0,0.43,0,0.25,0.05,41.14,0,0,1.23,0,0,5.73,3.42,52.91,0,-1.21,2.65,0.11,107.8,0,0.88,852.21,-0.01,0.67,0,0.04,0,10.27,1,0,0.98,0,95.08,158.36,0,0.96,1198.53,7.25,18.64,0,0,0,1.25,0,-72.66,7.64,2.12,0,1.16,25.47,1.79,2.21,733.24,158.36,0,0,54.25,148.21,0,5.88,0,4.46,8533.99,0,16816.39,30.75,0,0,11.69,0,15.27,0,0,274.71,2.88,0.47,0,0.01,0,0,4.03,0.99,0.07,3.77,0.07,0,2.82,0.6,0,30.51,0.79,0,0.92,5.12,274.71,0,0,0.13,5.91,1.61,5.65,1.65,52.87,-0.15,54.49,0,3.12,0,24.39,0,0,14.52,0.13,0,1.21,0.98,0.71,-8.34,32.5,0,0,0,0,0,55.69,0,0,-0.01,0.26,1.81,0,6.7,0,0,0.29,0.9,1,0,0.8,0.99,2811.15,0.52,8.96,0,0,0.82,0.06,0.17,0,3.64,0.55,0,0,0.03,0,0,0,0,0,0,0,0.98,0,6.32,0,0,12.32,0,0,0,0,0,0.96,2614.39,15.88,2.43,0,25755.11,0.1,107.55,-0.01,15.57,206.5,274.71,0,0,40,43.42,0,0,0,2.56,3.2,0,14802.79,74.6,0.98,15.95,0,16.52,0,-8.34,0,0.55,0,0.18,92.91,0,0.26,0.01,274.71,32.06,0.54,0.01,-0.01,0,0,3.7,0.89,3.43,2.29,1.97,0,3204.66,0,0,274.71,0,0,0,0,0,4.64,0,0,0,0,170.27,0,0,2.05,138.57,0,0,0,0.71,14.31,-6.93,164.81,0,0,3.64,2.05,0,0,0,0,1.76,0,15.06,3.34,6.66,54.67,0.29,1,0,0,0,0,0,-0.15,218.48,4.25,0.91,1.33,0,67.74,0,966.03,15,0,0,0,0,0,0.11,0,13.86,0.6,0,9.35,0.36,2.05,3.48,0.07,0,0.18,1.5,0,0,1.86,0,0,0.02,0,2,28.82,19,0.96,2.58,2.83,2.87,175.54,1.01,3.06,20.86,-766.75,0,1.15,2.84,0,9.64,348.96,1.46,12.21,0.59,0.96,3,20.46,165.54,0 +UMLKV0111,L,PROPADIENE,C3H4,Diolefin - has two C=C double bonds,,463-49-0,10037,C=C=C,0.228,0,0,6.9E+31,-2.21,-1.79,0,0,0,0,0,0.17,0,0,0,0,-0.17,0,0,0,0,0,0,8.34E+32,0.57,0,0,0,0.21,-10.54,0.71,0,0,0,0,1.43,0,0,0,2.37,-1.56,33.9,0.18,326.77,2,0,0,0,0.35,0.88,0,0,0,0,1.6,2.37,0.41,0,0.83,0,2000000,0,0,0,0,0,2.39,0,5.46,0,0,0,3.92,2.03,0,1.83,0,0,0,0,1.17,0.96,0.09,0.5,0,3.13,1,0,0,4.02,0,0,0.53,31.26,0,0,0,0,0,0,23.36,0,0,0,0,1.85,0,0,3.44,24.91,0,0,0,0,1.91,0,0,0,1.37,0,1.87,0.75,7.12,0,0,217.66,0,0,4.17,0,0,0,0,0,0,0,0,0,-0.02,0,0,0,0.46,5.72,0,-10.54,2,0,3,0.93,-220.53,0,0,0,0,0,3,0,0.49,0.17,0,199.27,0,0,0,1.56,0,0,0,6,666666.67,5.77,0,0,0.75,0,0.31,0.41,0,0.58,0,0,0,0,0,184.92,49.5,0,-1,0,-0.05,0,0,0,0,-9.19,0,0,0,0,0,0,0,0,0,0.76,0,0,0,0,1,0,0,4,144.35,0,0.41,2.73,0,3,0.5,0,0.27,0,2.48,0,0,0,0,2000000,0,0,0,0.99,0,0,0.73,0,1.54,0.5,0,2.73,0.51,0,0.25,0,2.39,666666.67,0,11.28,1.79,2,0.21,1.6,14.26,0,0,6.75,0,2.14,0,0.55,0,16.17,0,0.46,4.35,0,0,-64.32,1,0.44,0,0,26.87,0,0,0,0,2.71,0,0.54,1,114.74,0,5.93,1.02,0,0,0.94,1.46,0,0.01,0,0.79,0,0.71,0,0,0,0,0,0,0,0,6.84,121.91,0,8.13,0,0,0,0,0,0,0,0,2,0,2.5,0,0,7.06,0,0,0,0.4,0,0,4.6,0,0,2.37,0,0,0,0,0,57.69,0,0,1.36,0,0,4.33,0,0,0,0,0,0,0.37,0,666666.67,0,2.73,0,0,0,0,-12.25,0,0,14.56,0,0.08,0,1.11,0,0.33,0,0.4,0,0,0,1.61,0.1,0,0,0,1.64,0,0,1.66,0,4.91,0,0,0,0,0,0,0.82,0.91,0,0,0,0.25,0,0,1.03,-118.6,0,0,0.25,0,134.95,0,0.03,0,0,1.14,0,-0.99,0,2.2,1.38,0,-0.22,0,0,2.73,0,0.02,0,666666.67,0,0,0,0,0,0,0,0,0,0,0,-1,0,-0.04,0,0.83,0.31,0,1,0.94,20.78,0,0,0,2.37,0,0,0,0,0,0,0,0,54.19,0,0,0,0,0.8,40.03,1,0,0,0,0,14.5,0.03,0,0,0,0,0,0,1.21,0,0,4.85,0,0,0,0,0,48.43,0,0.02,0,0.49,0,0.91,12.07,0,0,0.75,0,0,2.03,0,0,0,6,1.57,0,0.03,0.4,0,0,0,0.43,0,0.51,0,0,2.83,0.35,0.4,1.79,1,0.44,0,0.52,0,-3.82,0,0.25,0,0,0.6,0,0,0,0.5,4.5,0.33,-0.29,0,0,3,0.15,0,0.01,0,0,0,0,0,0,0.12,0,207.54,1.79,0,0.08,3.33,458.95,0,0.12,-0.27,0,0,0.96,0,0,0,0.74,1.83,0,3.5,0,0,0,0,0,0,0,2.1,0,0,0,0,3,0,1,5.55,0,0,0,0,1394.89,1.38,0,0,0.64,13.88,0,0,0,0.03,0,22.24,0,0,0,0,0,2.2,0.94,0,0,0,10.45,0,0,0.91,0,0,3.99,1120.05,4.73,0,0,0,0.41,1.95,0,3.5,0,0,0,21,15.47,0,0.07,0,0,0,0.69,3.35,0,38.19,0,2.25,0,0,0,1,0,0.03,0.13,0.75,0,0,0,0,0,0.06,0,26.35,0,2.44,0,3.35,2.22,2.39,0,0.88,0,0,0,0,2000000,194.72,0,0,0,3.89,0,0.64,0,0,0,0.03,2.39,0,0,0,0,0,1,0,0,1.24,3,0,0,1.59,2.83,0,0,0.03,0,0,0,2.01,0.85,0.62,0,0.7,0.75,0,1.14,0,4.57,0,-0.35,0,0,0,0,0,0,4.08,0,612.49,0,0,165.4,0,0,0,0,0,0,0,0,0,0.08,0,0,0,0,3,0,0,0,0,2000000,0,0.46,0.35,0,0,0,0,0.67,0,0.51,0,0,0,2.73,666666.67,0,0,0.77,0,4.35,0,0,0,0.03,3.37,1.34,1.44,0.49,6.72,41.35,3.13,3,0,0,0,0.13,0,0,-0.22,0.91,0,2000000,1,1.41,2.54,0,0,1.21,0,0,0,4.14,0,0,4.35,0,0,0,0,0,0,0.25,-0.01,0.52,0,0,0,0,0,0,0.4,4.35,0,2.81,52.8,-0.22,192.54,0,0,0.2,0,0,0,0,4.14,0,0,0,0,0,0,0,0,2.73,0,0,0,1,-0.02,1.46,0,0,0,0,0.94,0,0.25,0,0,0,0.5,0,-0.41,0,0,7.95,2.25,0,0,0,0,0.91,0.71,0.41,0,1.75,1.41,-0.17,0.51,3,6.45,1.37,1.37,0,0,0,0,0,1.61,0.03,-25.87,9.37,0.7,1.21,0,0.48,0,71.13,0.42,0.35,0,0,0,0,2.15,0,0,0,62.41,0,55.13,7.07,0,0,7.81,0,0,0,0.46,0,0,-0.22,0,0,0,0,0,0,4.17,0.25,0,2.73,0,0,1.42,666666.67,0,0,0,0,-0.25,0,0.02,7.54,0,0,1.78,0,0,0,944.63,0.33,6,0,0,0,0,2.16,0,0,0,0,0,0,0,0,0,0,0,0.17,0,0,0.4,0,-0.3,0,-8.36,0,0,0,2.71,0,666666.67,0,0,0,0.01,0,0,0.42,11.79,0,0.25,4.35,-1,0,2000000,1.21,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.17,0,0,0,0,1,0,0,3.22,1.59,0,0,0,2.54,-2.08,2.06,27,0,4.44,0.33,336.96,0,0,0,0.79,1.17,0,0.25,0,0,1.87E+32,0,0.75,1.66,0,0,0.67,-10.54,3.08,0,1109.12,0.54,0,0,0.52,0,0,0,0,0,0,-6.59,-0.17,0,7,0,2.73,0,502.64,0,1.82,16.47,0.41,8.26,0,0,0,1.82,0,0,-0.54,-0.95,0.41,0,0,0.46,0,0,0,0.91,8.5,0,0,0,2,-0.22,0,6.83,0,0,0.92,0,0,0,4.73,0,0.01,0,0,0,6.25,0,0,2,0,-0.17,0,0,0.75,4.04,0,0,1.5,0,0,0,10.03,0,0.6,3.28,0,0.45,0,0,3,0,0.4,1.75,0,0,0,-0.33,0,4,0,0,3.66,725.26,0,0,0,-4.94,0.11,0,0,0.06,0.16,0.53,28.25,0,0,1.43,0,0,-0.17,0,0,0,43.55,0,0,0.35,0,0,0,0,0,0,0,0,0.26,266.04,0,0,0,-73.51,0,0,1.75,0,0,0,8.04,0,0,6.9E+31,0,0.46,0,3.13,0,0.04,0,385.93,11.47,29.65,0,0,88.95,28.47,0,0,0.3,0,4.35,0,0,0,0,0,666666.67,1.79,0,0.94,0,0.44,0,0,0,4.02,0,0.31,6.78,3.37,1.37,2.09,0,0.83,0,0,0,1.55,0,0,2.98,0,4,0,0,0,0,0.7,0,0,0,0,0,0,0,1.37,2.52,0,309.36,264.18,3.5,2.15,0,49.45,0.44,0,4.37,0.08,0.15,0,0,0,1.79,2.8,-39.53,0,0.17,0,0.79,0,2.58,0,9.65,0,0,0,27.82,0.82,0,158.45,0.07,1.72E+31,0,0,39.74,2.02,0,0,0,0.75,0,0,-29.65,0,2000000,0,-6.83,0,0,0,0,2,2.1,0,0,0,2.98,0,3.35,0,10.15,0.07,0,0,0,0.58,1,3.23,0,0,0.82,2.37,8.34E+32,6.9,0.83,0,666666.67,0,0,2.36,0,0,0,1.96,2.07,0.74,1.73,0,0,0,0,0,0,1.37,0.23,0.5,0,0.78,4,0,6.52,1.35,0,0,0,0.41,0,0,0.35,0,4.35,2,0,0,0,0,-1,0,0.41,0,2.73,0,0,436.86,0,1,212.01,0,0,0,0,2,0,0,0,0.38,0,0,0,4.45,0,0,0,0,0,0,0,0,0,0,0,3.35,0,0,0,3.33,0,2.35,6,0,0,0,12,0,0,0,0.75,0,1.79,0.12,0,0,0,0,-55.13,0,1.92,0,0.24,0,0,0,0,0,0,1.16,0,3.34,1.17,3.49,0,0,0,-10.54,0,1.73,1.72E+31,0,1,0,0,0,0,0,0,0,0,0,0.24,0,1.15,1.28,0,-10.54,0,5.46,55.17,2.16,0,0,0.54,0,0,0,0,0,0,0,0,2000000,1.79,0,0,1,1.06,0.04,1305.98,0,0.03,0,0,0.9,0,0,0.94,-1.17,0,0,0,0.94,2.89,0,0,0,0,11.47,2.47,2,4.35,-0.22,0,1.87E+32,0,119.63,0,9.85,1.39,0.35,13.08,0,0,0,0.47,0,0,0.67,0,0.62,0,1.45,0,0,0,1.14,0,0,-5.36,0.98,0.11,31.08,0,2.15,0,-0.03,1.03,0,0,0,4.35,0,0,1.75,0,31.6,1.48,0,0,171.15,7.26,0,0,0,0,1.16,0,-10.54,4.97,0,0,0,0,0.27,0.5,144.55,1.85,0,0,2.93,4.05,0,2.83,0,0,866.08,0,124.33,0,0,0,5.96,0,14.8,0,0,2.73,0.45,0.16,0,0,0,0,1.74,0.91,0,3.13,0,0,0,0.55,0,0,0.48,0,0.99,2.14,2.73,0,0,0,0,0,2.56,1.67,2.4,-0.01,2.87,0,1.42,0,0,0,0,2.74,0,0,2.25,1.75,0.53,-10.54,8.5,0,0,0,0,0,0,0,0,-0.01,0,0.75,0,0,0,0,0,0,2,0,0.67,0.12,0,0,8.4,0,0,0,0,0.16,0,1.21,0.86,0,0,0,0,0,-1.13,0,0,0,0,3.49,2.25,2.83,0,0,0,0,0,0,0.74,0,0.97,0,0,5.41,0,739.67,0.11,0,-1,6.66,0,2.73,0,0,4,0,0,0,0,0,0.27,0,0,68.34,0.86,1.98,0,0,0,-10.54,0,0,0,0,9.65,-0.02,0,0,2.73,0,0,0.14,-1.34,0,0,3.44,0,0.41,0,0,0,4.06,0,0,2.73,0,0,0,0,0,0,0,0,0,0,2000000,0,0,0,2.83,0,0,0,0.71,1.91,-11.02,153.12,0,0,3.92,0,0,0,0,0,0.08,0,1.87,0.27,0.71,56.16,0,2,0,0,0,0,0,-0.1,2.37,0.02,0,3.35,0,10.45,0,57.13,0,0,0,0,0,0.06,0.02,0,1.82,0.66,0,0.47,0.51,2.25,0.94,0,0,0,1.17,0,0,0,-0.01,0,0.17,0,0,0,2,0.75,0,2.59,1.57,165.47,0.65,0.75,12.11,-34.59,0,2.52,0,0,0.23,376.63,1,12.21,0,0,1.61,0,160.01,0 +UMLKV0112,L,"1,2-BUTADIENE",C4H6,Diolefin - has two C=C double bonds,,590-19-2,11535,CC=C=C,0.2755,0,0,0.26,-4.21,-1.97,0,1.72,0,0,0,0.16,0,0,0,0,-0.1,0,0,0,0,0.11,0,0.23,0.4,0,0,0,0.19,-0.67,0.5,0,0,0,0,0.95,0,0,0,5.68,-1.75,45.23,-0.13,326.27,2,0,0,0,0.42,1.27,0,0,0,0,1.69,5.68,0.41,0,0.79,0,9.39,1,0,0,0,0,2.84,1.66,10.32,0,0,0,8.82,0.08,0,1.9,0,0,0,0,1.25,0.94,0.24,0.69,0,3.3,1.01,0,0,-4.81,0,0,1.72,56.14,0,0,0,0,0,0,21.68,0,0,0,0.04,6.81,9.85,0,0.96,54.49,0,0,0,0,2.95,0,0,0,3.4,0,2.64,-0.52,7.04,0,0,217.66,0,2.08,5.51,0,0,0,0,0,1,0,0,0.67,-0.01,0.99,0,0,-0.27,5.4,0,-0.67,2,0,4,0.93,-135.08,0,0,0,0,0,4,0,0.71,0.16,0,188.06,0,1.88,0,3.08,0,0,0,14,9.34,6.63,0,0,1.12,0.5,1.21,0.08,0,0.56,0,0,0,0,0,162.21,70.47,0,-0.25,1,-0.04,0,0,0,0,-5.54,0,1,0,0.63,0,0,0.3,0.41,0,0.61,0,0,0,0,-0.69,0,0,7,144.35,0,1.47,6.8,0,3.5,0.33,0,0.27,0,3,0.05,0,0,0,37.37,0,0,0,2.01,0,0,-0.62,0.67,2.08,0.71,0,6.8,0.5,0,0.24,0,3.26,2.35,0,15.34,1.9,1,0.37,0.27,20.16,0.11,0,6.79,0,1.77,0,0.57,0,19.12,0,1.98,1.45,0,0,-72.04,2,0.94,0,0,49.03,0,0,0,0,3.41,0,0.73,1,120.52,0,5.23,8.94,0,0,1.28,1.55,0,-0.01,0,0.74,0,1.22,0,0,0,0,0,0,0,1109.51,26.46,375.89,0.44,15.15,0,0,0,0,0,0,0,0,3,0.24,6.96,2.67,0,7.06,0,0,0,0.4,0,0,6.4,0,0,5.68,0,0,0,0,0,128.16,1.34,0,3.24,0,0,4.67,0.19,0,0,0,0,0,3.47,0,9.34,0,6.8,0,0,0,0,-9.01,0,0,17.21,0,0.33,0,1.08,0,0.13,0,0.38,0,2.16,0,1.79,0.28,0,0.19,0,1.72,0.05,0,0.08,0,6.87,0,0,0,0,0,0,0.27,1.7,0,0,0,0.49,0,0,0.5,-72.64,0,4.67,0.23,0,136.5,0,1.03,0,0,0.08,0.19,-0.6,0,2.71,2.65,0,-0.17,0,0,5.16,0,0.14,1,2.11,0,0,0,0,0.19,0,0,0,0,0.99,0,-0.25,0,-0.02,0,0.79,0.24,0,1.01,0.89,10.19,0,0,0,5.68,0,0,0,0,0,0,0,0,117.27,0,0,0,0,0.74,54.05,0.64,0,0,0,0,19.11,1.03,0,0,0,0,0,0,1.21,0,0,5.99,6.1,0,0,0,0,219.95,0,0.15,0,0.44,0,1.7,6.62,0,0,0.69,0.1,0,2.56,0.09,0,0,10,1.66,0.12,1.03,0.41,0,0,0,0.37,0,0.45,0,1.03,2.38,0.58,0.4,3.47,2,0.8,0,0.27,0,-1.3,0,0.17,0,0,0.4,0,0,0,0.33,3.39,0.28,-0.32,0,0,4,0.57,0,0,0,0,0,0,0,0,0.61,0,290.56,3.47,0.19,0.08,3.43,1205.19,0,0.14,-0.27,0,0,2,0,0,0,0.68,0.68,0,14.46,6.72,0,0,0,0,0,0,2.61,0,0,0,0,4,0,0.5,6.17,0,0,0,0,1880.57,2.37,0,0,1.48,17.06,0.58,0,0,0.74,0,-15.22,0,0,0,2,0,2.83,0.08,0,0.05,0,10.8,0,0,1.7,0,0,37.14,1616.68,8.58,0,0,0.33,1.32,2.4,0,4.55,0,0,0,30.5,8.11,0,0.23,0,0,0,-0.3,3.18,1.96,90.76,0.05,2.56,0.02,0,0,1.01,0,0.02,0.3,-0.52,0,0,1.34,0,0,0.05,0.22,28.65,31.39,3.29,0,3.45,3.37,0.94,0,0.84,0,0,0,0,37.37,377.34,0,0,0,5.19,0,0.7,0,0,0,1.03,3.26,0.12,0,0,0,0,0.99,0,0,1.44,2.35,0,0,0.42,5.17,0,0,1.03,0,0,0,2.08,0.52,1.16,0,0.7,0.69,0,2.85,0,6.15,0,-0.06,0.3,0,0,0,0.41,0,5.63,0,1600.28,0,0,-198.11,0,1,0,0,0,0.45,0,0,1.72,-0.04,0,0,0,0,3,0.33,0,0,0,37.37,0,9.3,0.41,0,0,0,0,0.67,0,0.5,0,0,0,5.16,9.34,4.67,0,0.61,1,0.9,0,0,0,0.67,0.56,1.31,2.45,0.8,7,-28.3,3.3,3,0,0.33,0.02,0.3,0,0,-0.17,1.7,0,37.37,1.01,1.91,2.44,0,0,2.96,0,0,0,7.51,0.2,0,0.85,0,0,0,0,0,0,0.25,-0.01,1.66,0,0,0,0,0,0,0.56,1.45,0,2.34,75.83,-0.13,291.03,0,0.05,0.2,0,0,0,0,5.39,0,0,0,0,0,0,0.67,0,6.8,0,0,0.28,2.14,-0.12,0.94,0,0,0,0,0.94,0,2.56,0,0,0,0.5,0,-0.12,0,0,11.04,2.56,1.34,0,0,0,1.7,0.64,0.41,0.03,1.13,1.91,-0.1,0.5,4,9.18,3.4,3.4,0,0,0,0,0,1.95,1.03,-42.67,13.12,0.7,1.21,0,0.67,0,74.35,0.43,0.29,0.41,0.17,0,0,2.65,0,0,0.05,58.32,0,54.03,7.05,0,0.17,8.58,0,0,0,1.26,0,0,-0.17,0,0,0,0,0,0,5.67,0.24,0,6.8,0,0,1.51,9.34,0,0,0.67,0,-0.06,0.16,-0.02,7.58,0,0,6.46,145.24,0,0,1774.53,0.76,9,0.07,0,0,0,0.42,0,0,0,0,0,0,0,0,0,1.61,0,0.23,0,0,1.3,0,-0.22,0,-10.54,0.97,0,0,2.59,0,9.34,0,0,0,0.12,0,0,0.37,11.79,1.88,0.24,1.45,-0.25,0,8.45,1.16,0,0,2.49,0,0,0.11,0,0,0,0,0,0,0,216.12,0,0,0,0,0,0,1.25,0.63,0,864.06,0,0.5,0,0,4.23,1.69,0,0,0,3.4,-0.58,3.43,30.5,0,8.02,0.38,505.43,0,0,0,1.08,1.25,0,0.28,0.08,0,0.21,0,-0.52,1.75,0,0,0.5,-0.67,4.31,0,2065.12,0.38,0,0,0.57,0,0,0,0,0,0,-4.84,-0.1,0,10,0,6.8,0,486.7,0.45,2.58,8.86,1.54,22.44,0,0,0,2.35,0,0,-0.36,-0.13,1.31,0,1.58,0.76,0,0,0,1.7,7.62,0,0,1.22,3,-0.17,0,5.22,0.01,0,0.92,0.19,0,0,8.58,0,0.01,0,0,0,3.3,0,0,3,0,-0.1,0,0.33,0.42,2.93,0,0,2,0,0,0.05,15.05,0,1.72,3.07,19.37,0.43,0,0,2.35,0,0.83,1.13,1,0,0,-0.36,0,7,0,0,3.48,661.37,0,0,0,-2.98,0.17,0,0,0.1,0.6,0.42,29.25,0,0.08,0.68,0,1.21,-0.1,0,0,0,65.33,1.36,0,0.8,0,0,1.34,0,0,0.11,0,0,0.33,275.8,0,0,0,-81.05,0,0,1.13,0,0,0,10.8,0,0,1.36,116.22,0.69,0,3.3,0,0.06,0,540.31,17,29.06,0,0,-106.54,70.4,0,0,0.48,0,1.45,0,0,0,0,0,9.34,3.47,0,0.97,0,0.92,0,0,0,7.32,0,0.78,9.66,3.47,3.4,2.08,0,0.79,0,0,0,1.45,0,0,8.09,0,15,0,0,0,0,0.72,0,0,0,0,0,0,0,3.4,2.94,4,313.19,399.67,4.71,0.4,0,91.78,0.88,0,6.56,0.63,0.15,0,0,0,3.47,5.21,-43.58,1,0.17,0,0.62,0,3,0,26.46,0,0,0,29.03,0.76,0,158.86,-0.02,1.21,0,0.45,76.35,1.18,0,1.57,0,-0.52,1.72,0.01,-7.26,0,37.37,0,-17.05,0,0,0,0,2,0.27,0,0,0,8.03,0,3.49,0,13.82,0.24,0,0,0,1.7,1.5,19.82,0,0,1.18,5.68,1.24,9.71,0.8,0,2.11,0,0,4.46,0.25,0,0,3.07,3.29,1.13,2.42,0,0,0,0,0,0,3.4,0.4,0.5,0,1.06,10,0,9.28,2.18,0,0,0.52,1.34,0,0,0.41,0,1.45,2,0,0.02,0,0,-0.25,0,1.45,0,6.8,0,1.76,583.15,0,0.88,296.03,0,0,0,0,2.83,0,0,0,0.32,0,0,0,10.8,40.31,0,0,0,1.82,0,0,0,0,0,0,0.58,0,0,0,0.33,0,1.34,10,0,0.19,0,23.5,0,0,0,-0.52,0,3.47,0.13,0,0.05,0,0,-13.51,0,2.78,0,0.27,4.75,184.92,0,0,0,0.11,2.87,0,3.53,1.25,3.58,0,0,0,0,0,2.58,0.22,0,2,0,0,0,0,0,0,0,0.48,0,-0.01,0,1.18,1.47,0,-0.67,0,10.32,72.47,2.65,1.29,0,0.73,0,0,0,0,186.5,0,0,0,37.37,3.47,0,0,1,1.09,0.67,1958.97,0,0.03,0,0,0.85,0,0,0.07,-0.26,0,0,0,0.94,4.11,0,0,0,0,17.27,-2.28,1,0.85,-0.17,0,1.2,0,172.59,0,7.56,1.2,0.42,15.34,1,0,0,0.46,0,0.2,0.5,0,-0.33,0,1.38,0.07,0,0,1.21,0.7,0,-3.28,2.65,0.11,90.84,0,1.12,0,-0.03,0.95,0,0,0,1.45,1,0,1.13,0,68.98,3.99,0,0,235.36,7.26,0,0,0,0,1.17,0,0,5.66,0,0,0.51,0,0.5,0.71,227.08,4.03,0,0,4.16,7.36,0,3.61,0,0.5,1299.12,0,635.85,0,0,0,6.66,0,14.77,0.51,0,6.8,0.59,0.23,0,0,0,0,3.81,0.83,0,3.3,0,0,0.1,0.55,0,0,0.68,0,0.97,1.77,6.8,0,0,0,0,0,3.3,1.67,3.26,-0.01,4.1,0,1.16,0,0,0,0,3.21,0,0,1.76,1.13,0.38,-0.67,9.5,0,0,0,0,0,0,0,0,-0.01,0,1.08,0,0,0,0,0.33,0,1,0,0.45,0.14,0,0.28,8.6,0.87,0,0,0,0.17,0,2.16,0.66,0,0,0.27,0,0,-0.25,0,0,0,0,1.21,2.56,3.76,0,0,0,0,0,0,-0.89,0,0.97,0,0,4.16,0,1135.45,0.1,31.08,-0.25,17.27,6,6.8,0,5.25,6,0,0,0,0,0,0.27,0,0,70.64,0.82,2.7,0,0.26,0,-0.67,0,0.17,0,0,23.71,-0.01,0.5,0,6.8,0,0,0.14,-0.33,0,0,3.54,1.37,1.58,1.88,0,0,62.57,0,0,6.8,0,0,0,0,0,0,0,0,0,0,8.45,0,0,1.76,5.17,0,0,0,0.71,2.78,-0.53,160.03,36.02,0,4.09,1.76,0,0,0,0,0.08,0,2.55,0.46,1,56.16,0,2,0,0,0,0,0,-0.11,5.68,0.4,0,0.46,0,11.1,0.67,98.81,0,0,0,0,0,0.05,0.05,0,2.58,0.64,0,0.94,0.5,1.76,0.96,0,0,0.05,1.25,0,0,0,0,0,0.17,0,0,0,3,0.69,0,2.6,0.4,168.83,0.79,0.4,22,-38.74,0,1.21,0,0,2.34,396.31,1.01,12.21,0.35,1.34,1.95,1.02,161.67,0 +UMLKV0113,L,"1,3-BUTADIENE",C4H6,Diolefin - has two C=C double bonds,dienes,106-99-0,7845,C=CC=C,0.2033,0,0,0.56,-3.44,-1.97,0,1.48,0,0,0,0.21,0,0,0,0,-0.31,0,0,0,0,0.11,0,0.5,0.48,0,0,0,0.21,0,0.5,0,0,0,0,1.95,0,0,0,6.18,-4.81,45.23,-0.04,325.76,4,0,0,0,0.02,1.21,0,0,0,0,1.7,6.18,0.41,0,0.79,0,6.27,1,0,0,0,0,2.88,1.41,10.32,0,0,0,8.01,0.08,0,1.7,0,0,0,0,1.25,0.94,0.22,0.81,0,3.36,1.25,0,0,-1.75,0,0,1.47,61.13,0,0,0,0,0,0,20.68,0,0,0,0.16,8.62,5.29,0,1.44,54.62,0,0,0,0,2.95,0,0,0,3.56,0,2.53,-0.17,6.99,0,0,217.66,0,2.19,5.51,0,0,0,0,0,2,0,0,0.67,-0.01,0.53,0,0,-1.28,5.4,0,0,2,0,4,0.93,-63.04,0,0,0,0,0,4,0,0.41,0.21,0,188.06,0,0,0,2.76,0,0,0,14,1.73,6.61,0,0,1.12,0.38,1.21,0.08,0,0.56,0,0,0,0,0,169.02,70.47,0,-0.1,1,-0.04,0,0,0,0,-16.51,0,0,0,0.52,0,0,0.16,0.28,0,0.57,0,0,0,0,-0.22,0,0,7,144.35,0,4.53,7.12,0,4.5,0.33,0,0.11,0,2.89,0,0,0,0,6.92,0,0,0,2.39,0,0,-0.38,0.67,2,1.44,0,7.12,0.45,0,0.36,0,3.44,1.57,0,15.34,1.9,2,0.24,0.11,20.29,0.13,0,6.79,0,2.65,0,0.59,0,21.24,0,1.46,0.77,0,0,-198.11,2,0.94,0,0,55.34,0,0,0,0,3.41,0,0.77,0,105.61,0,6.4,6.56,0,0,1.27,1.55,0,-0.01,0,0.65,0,1.15,0,0,0,0,0,0,0,739.67,19.22,295.29,0.44,15.38,0,0,0,0,0,0,0,0,3,0.21,8.46,1.78,0,7.12,0,0,0,0,0,0,6.4,0,0,6.18,0,0,0,0,0,124.19,0.94,0,2.72,0,0,4.89,0,0,0,0,0,0,1.92,0,1.73,0,7.12,0,0,0,0,-9.01,0,0,17.06,0,0.78,0,0.97,0,0.38,0,0.37,0,1.99,0,1.79,1.48,0,0,0,1.72,0,0,0.28,0,6.87,0,0,0,0,0,0,0.27,1.78,0,0,0,0.47,0,0,0.9,-33.9,0,4.92,0.18,0,152.26,0,0.86,0,0,0.29,0,-0.28,0,2.71,1.92,0,-0.17,0,0,5.16,0,0.53,1,2.11,0,0,0,0,0,0,0,0,0,0.53,0,-0.1,0,-0.07,0,0.79,0.32,0,1.25,0.9,14.13,0,0,0,6.18,0,0,0,0,0,0,0,0,112.07,0,0,0,0,0.74,54.05,0.61,0,0,0,0,19.85,0.86,0,0,0,0,0,0,1.21,0.33,0,5.99,4.06,0,0,0,0,221.99,0,0.47,0,0.42,0,1.78,4.24,0,0,0.69,0.16,0,2.66,0.25,0,0,10,1.66,0.1,0.86,0.28,0,0,0,0.5,0,0.45,0,0.01,2.5,0.98,0.4,3.63,2,1.15,0,0.27,0,1.12,0,0.17,0,0,0.4,0,0,0,0.33,3.56,0.28,-0.89,0,0,4,0.42,0,-0.02,0,0,0,0,0,0,0.46,0,290.56,3.63,0,0.08,3.41,1267.36,0,0.14,-0.29,0,0,1.81,0,0,0,0.67,1.4,0,12.12,6.72,0,0,0,0,0,0,2.7,0,0,0,0,4,0,0.5,6.13,0,0,0,0,1880.57,1.37,0,0,0.95,17.01,0.56,0,0,0.59,0,-4.84,0,0,0,1.81,0,2.83,0.08,0,0,0,14.19,0,0,1.78,0,0,27.61,1616.68,8.58,0,0,0,1.68,2.4,0,4.55,0,0,0,32,9.25,0,1.17,0,0,0,-0.21,2.71,1.91,56.17,0,0,0.07,0,0,1.25,0,0.03,0.36,-0.17,0,0,0.94,0,0,0.05,0.22,25.82,33.03,3.05,0,3.43,3.14,0.94,0,0.85,0,0,0,0,6.92,387.42,0,0,0,5.19,0,0.64,0,0,0,0.86,3.03,0,0,0,0,0,0.82,0,0,1.42,2.33,0,0,0.02,5.17,0,0,0.86,0,0,0,2.08,0.64,1.56,0,0.7,0.68,0,2.39,0,6.15,0,-0.28,0.36,0,0,0,1.46,0,5.63,0,1970.12,0,0,-72.04,0,1,0,0,0,0.45,0,0,1.47,-0.17,0,0,0,0,4,0,0,0,0,6.92,0,6.57,0.38,0,0,0,0,0.55,0,0.45,0,0,0,5.16,1.73,4.92,0,0.57,1,0.73,0,0,0,0.76,1.01,1.31,2.3,0.58,6.92,-9.01,3.36,4,0,0.33,0.01,0.36,0,0,-0.17,1.78,0,6.92,1.25,1.91,2.06,0,0,2.48,0,0,0,6.35,0.17,0,0.85,0,0,0,0,0,0,0.24,-0.01,1.41,0,0,0,0,0,0,1.01,0.77,0,2.79,75.83,-0.4,289.18,0,0.16,0.17,0,0,0,0,5.5,0,0,0,0,0,0,0.67,0,7.12,0,0,1,2,-0.17,0.46,0,0,0,0,0.94,0,1.58,0,0,0,0.5,0,-0.44,0,0,11.04,0,0.94,0,0,0,1.78,0.64,0.41,0,0.94,1.91,-0.31,0.45,4,9.18,3.56,3.56,0,0,0,0,0,1.95,0.86,-42.76,13.12,0.7,1.66,0,0.79,0,74.77,0.43,0.29,0.28,0,0,0,2.73,0,0,0,58.32,0,54.03,7.05,0,0,10.1,0,0,0,1.9,0,0,-0.17,0,0,0,0,0,0,5.67,0.36,0,7.12,0,0,1.5,1.73,0,0,0.67,0,-0.02,0.16,-0.01,7.58,0,0,6.23,152.8,0,0,1827.09,0.56,9,0.11,0,0,0,0.4,0,0,0,0,0,0,0,0,0,1.61,0,0.24,0,0,1.06,0,-0.22,0,-11.14,0.64,0,0,2.19,0,1.73,0,0,0,0.38,0,0,0.29,11.79,0,0.24,0.77,-0.1,0,8.45,0.68,0,0,2.12,0,0,0,0,0,0,0,0,0,0,144.08,0,0,0,0,0,0,1.25,0,0,908.98,0,1.5,0,0,4.23,1.7,0,0,0,3.14,-2.56,3.12,32,0,6.73,0.38,505.43,0,0,0,1.14,1.25,0,0.28,0,0,0.47,0,-0.17,1.75,0,0,0.5,0,4.01,0,1848.4,0.46,0,0,0.68,0,0,0,0,0,0,-4.84,-0.31,0,10,0,7.12,0,481.49,0.45,2.58,10.25,5.93,18.89,0,0,0,2.35,0,0,-0.26,0.09,1.47,0,1.31,0.56,0,0,0,1.78,10,0,0,1.57,3,-0.17,0,5.94,0.01,0,0.92,0,0,0,8.58,0,0.01,0,0,0,6.72,1,0,3,0,-0.31,0,0,0.4,3.2,0,0,2,0,0,0,15.05,0,1.48,2.95,19.37,0.41,0,0,2.67,0,0.68,0.94,2,0,0,-0.36,0,7,0,0,3.01,618.81,0,0,0,-8.88,0.21,0,0,0.1,0.44,0.4,32,0,0.29,1.4,0,1.17,-0.31,0,0,0,65.33,1.31,0,0.58,0,0,0.94,0,0,0,0,0,0.36,276.85,0,0,0,-81.05,0,0,0.94,0,0,0,14.19,0,0,1.72,77.48,0.4,0,3.36,0,0.06,0,540.31,11.59,29.06,0,0,-38.74,83.84,0,0,0.54,0,0.77,0,0,0,0,0,1.73,3.63,0,1.27,0,0.78,0,0,0,6.21,0,0.83,9.66,3.45,3.56,2.13,0,0.78,0,0,0,1.34,0,0,9.66,0,16,0,0,0,0,0.88,0,0,0,0,0,0,0,3.56,2.97,4,344.62,308.98,4.71,0.4,0,85.46,0.92,0,6.56,0.52,0.13,0,0,0,3.63,4.55,-43.58,0,0.21,0,0.58,0,3,0,19.22,0,0,0,32.28,0.77,0,154.03,-0.11,1.51,0,0.9,63.07,0.7,0,2.04,0,-0.17,1.41,0.06,-2.82,0,6.92,0,-13.21,0,0,0,0,2,0.27,0,0,0,9.58,0,3.42,0,13.82,1.24,0,0,0,1.41,1.5,14.58,0,0,1.18,6.18,1.56,9.71,0.79,0,2.11,0,0,3.93,0.89,0,0,2.87,3.43,1.22,2.42,0,0,0,0,0,0,3.56,0.44,0.5,0,0.79,10,0,9.28,2.07,0,0,0.78,1.95,0,0,0.28,0,0.77,2,0,0.02,0,0,-0.1,0,4.2,0,7.12,0,3.28,583.15,0,1.13,291.2,0,0,0,0,2.83,0,0,0,0.45,0,0,0,11.69,26.87,0,0,0,1.44,0,0,0,0,0,0,0.98,0,0,0,0.78,0,1.86,10,0,0,0,28,0,0,0,-0.17,0,3.63,0.15,0,0,0,0,-5.25,0,2.6,0,0.27,4.99,184.92,0,0,0,0,2.41,0,1.96,1.25,3.58,0,0,0,0,0,2.43,0.48,0,2,0,0,0,0,0,0,0,0.5,0,-0.28,0,1.18,2,0,0,0,10.32,72.47,2.8,1.67,0,0.87,0,0,0,0,124.33,0,0,0,6.92,3.63,0,0,1,1.11,0.63,1958.97,0,0.05,0,0,0.85,0,0,0.11,-0.01,0,0,0,0.46,3.82,0,0,0,0,12.15,-1.92,2,0.85,-0.17,0,1.5,0,127.18,0,7.31,1.56,0.4,15.17,1,0,0,0.46,0,0.17,0.75,0,-0.24,0,1.38,0,0,0,1.21,0,0,-1.53,1.92,0.13,72.91,0,0.87,0,-0.04,1.8,0,0,0,0.77,0,0,0.94,0,39.3,4.75,0,0,230.19,7.26,0,0,0,0,1.28,0,0,6,0,0,0.65,0,0.38,1.44,181.8,4.76,0,0,3.86,6.23,0,3.61,0,0.5,1299.12,0,583.28,0,0,0,6.63,0,15.23,0.6,0,7.12,0.59,0.16,0,0.01,0,0,3.09,0.85,0,3.36,0,0,0.13,0.6,0,0,0.8,0,0.97,2.65,7.12,0,0,0,0,0,3.3,1.67,3.02,-0.02,3.82,0,0.68,0,0,0,0,3.06,0,0,1.64,0.94,0.45,0,10,0,0,0,0,0,0,0,0,-0.01,0,1.07,0,0,0,0,0,0,2,0,0.55,0.2,0,0.15,8.6,0.87,0,0,0,0.29,0,1.99,0.61,0,0,0,0,0,0.15,0,0,0,0,1.66,0,3.76,0,0,0,0,0,0,-0.32,0,0.97,0,0,4.36,0,1352.16,0.14,31.08,-0.1,12.15,4,7.12,0,3.5,6,0,0,0,0,0,0.27,0,0,76.2,0.83,2.85,0,0.21,0,0,0,0,0,0,13.71,0,0.5,0,7.12,0,0,0.17,-0.13,0,0,3.53,1.09,1.31,0,0,0,52.49,0,0,7.12,0,0,0,0,0,0,0,0,0,0,8.45,0,0,1.64,5.17,0,0,0,0.71,2.57,-14.69,164.18,36.02,0,3.72,1.64,0,0,0,0,0.28,0,2.69,0.92,1,56.16,0,3,0,0,0,0,0,-0.14,6.18,0.43,0,0.92,0,13.8,0.67,103.89,0,0,0,0,0,0.05,0.04,0,2.58,0.64,0,0.65,0.45,1.64,1.44,0,0,0.18,1.25,0,0,0,0,0,0.22,0,0,0,3,0.69,0,2.85,0,168.9,0.94,0.4,18.5,-106.54,0,1.21,0,0,1.5,334.71,1.25,12.21,0.44,0.94,1.61,1.02,161.67,0 +UMLKV0114,L,"CIS-1,3-Pentadiene",C5H8,Diolefin - has two C=C double bonds,,1574-41-0,643785,CC=CC=C,0.2673,0,0.98,0.18,-3.17,-2.07,0,0.4,0,0,0,0.14,0,0,0,0,-0.21,0.63,0,0,0,0.07,0,0.15,0.46,0,0,0,0.21,-1.51,0.45,0,0,0,0,1.41,0,0,0,10.21,-4.79,52.65,-0.03,325.78,4,0,0,0,0.12,1.6,0,0,0,0,1.75,10.21,0.42,0,0.83,0,24.11,2,0,0,0,0,3.09,0.27,16.58,0,0.03,0,7.95,0.08,0,1.8,0,0,0,0,1.3,0.52,0.25,0.81,0,3.46,1.19,0,0,-2.14,0,0,2.22,84.71,0,0,0,1.02,0,0,20.83,0,0,0,0,10.33,26.55,0,0.94,103.69,0.98,0,0,0,4.09,0,0,0,6.23,0,3.05,-0.12,7.01,0,0,217.66,0,4.06,6.19,0,0,0,0,0,3,0,0,-0.19,-0.01,2.04,0,0,-0.93,5.24,0,-1.51,2,0,5,0.93,-75.93,0,0,0,0,0,5,0,0.62,0.14,0,182.02,0,1.96,0,4.57,0,0,0,24,3.61,7.32,0,0,1.32,0.27,1.21,0.24,0,0.55,0,0,0,0,0,164.87,91.45,0,-0.08,1.8,-0.03,0,0,0,0,-10.95,0,1,0,0.08,0,0,0.55,0.45,0,0.59,0,0,0,0,-0.15,0,0,10,144.35,0,5.12,12.46,0,5,0.5,0,0.26,0,3.33,0.01,0,0,0,18.04,0,0,0,2.88,0,184.92,-0.02,-0.19,2.61,0.93,0,12.46,0.44,0,0.25,0,4.32,4.82,0,19.35,2.01,1,0.37,0.27,26.2,0.11,0,6.8,0,2.67,0,0.65,0,18.53,0,2.68,1.45,0,0,-197.15,3,0.94,0,0,97.67,0,0,0,0,4.12,0,0.97,0,116.51,0,5.23,16.79,5.91,0,1.46,1.61,0,0,0,0.69,0,1.65,0,0,0,0,0,0,0,1690.2,39.35,433.4,0.78,22.39,0,0,0,0,0,0,0,0,4,0.46,11.88,7.79,0,7.1,0,0,0,0.16,0,0,8.19,0,0,10.21,0,0,0,0,0,244.08,0.98,0,4.77,0,0.04,5.05,0.05,0,0,0,0,0,2.23,0,3.61,0,12.46,0,0,0,0,-7.1,0,0,19.37,0,1.13,0,1.04,0,0.2,0,0.41,0,1.21,0,1.95,1.02,0,0.05,0,1.77,0.01,0,0.08,0,8.85,0,0,0,0,0,0,0.27,2.49,0,0,0,0.76,0,0,0.44,-40.83,0,5.05,0.17,0,147.61,0,1.87,0,0,0.37,0.05,-0.34,0.61,3.04,3.03,0,-0.13,0,0,8.29,0,0.38,2,400000.85,0,1109.51,0,0,0.05,0,0,0,199.82,8.32,0,-0.08,0,-0.05,0,0.83,0.27,0,1.19,0.93,6.91,0,0,0,10.21,0,0,0,0,0,0,0,0,229.15,0,0,1,0,0.8,68.06,0.95,0,0,0,0,24.47,1.87,0,0,0,0,0,0,0.74,0.25,0,6.61,65.62,0,0,0,0,404.6,0,0.4,0,0.46,0,2.49,3.14,0,0,0.75,0.13,0.53,2.88,0.06,0,6,14,1.72,0.22,1.87,0.77,0,0,0,0.45,0,0.39,0,1.35,2.2,1.35,0.94,6.23,2,1.25,0,0.07,0,-0.09,0.01,0.13,0,0,0.04,0,0,0,0.25,3,0.25,-0.88,0,0,5,0.71,0,-0.02,0,0,0,0,0,0,0.91,0,372.51,6.23,0.05,0.7,3.48,2097.25,0,0.14,-0.29,0,0,2.43,0,0.16,0,0.74,0.67,0,18.15,6.92,0,39.73,0,0,0,0,2.92,0,0,0,0,5,0,1,6.65,0,0,0,0,2366.25,2.29,0,0,1.85,19.8,-0.39,0,0,1.57,0,-3.38,0,0,0,0.94,0,3.22,0.08,0,0.01,0,11.95,0,0,2.49,0,0,77.9,2113.31,13.52,0,0,0.32,2.68,2.71,0.05,5.11,0,0,0,41,12.63,1,0.81,0,0.14,0,-0.07,2.74,3.93,82.1,0.01,0,0,0,0,1.19,0,0.03,0.46,-0.12,0,0,0.98,0,0,0.04,0.22,26.46,35.02,4.61,0,3.5,4.68,0.94,183.83,0.88,0,0,0,0,18.04,570.03,0,0,0,5.94,0,0.69,0,1.61,0,1.87,4.58,1.05,0,0,0,0,0.86,0,0,1.61,2,0,0,0.45,8.29,0,0,1.87,0,0,0,2.11,0.4,2.1,0,0.7,0.75,0,4.25,0,7.03,0,-0.1,-0.16,0,0,0,0,0,7.17,0,2926.12,0,0,-87.92,0.44,2,0,0,0,0.39,0,0.06,0.45,-0.13,6.72,0,0,0,4,0.32,0,0,0,18.04,0,15.22,0.41,0,0,0,0.35,0.58,0,0.44,0,0,0,8.29,3.61,9.38,0,0.59,2,1.59,0,0,0,0.99,0.4,1.29,3.64,0.82,6.98,-6.28,3.46,4,0,0.5,0.03,0.46,0,0,-0.13,2.49,0,18.04,1.19,2.41,2.11,0,0,4.38,0,0,0,10.37,0.33,0,7.25,1.61,0,0,0,0,0,0.25,-0.01,2.16,6.01,0,0.04,0,0,0,1.31,1.45,0,1.66,98.86,-0.27,392.09,0,0,0.18,0,0.13,0,0,6.68,0,0,0,17.91,33.3,0,-0.19,0,12.46,0,0,0,1.93,-0.13,0.94,0,0,0,0,1.39,0,1.86,0,1093.58,0,0.5,0,-0.25,0,0,14.13,0,0.98,0.89,0,0,2.49,0.6,0.42,0.02,0.98,2.41,-0.21,0.44,5,11.9,6.23,6.23,0,0,0,0,0,2.2,1.87,-46.55,16.82,0.7,1.86,0,0.79,2.63,76.3,0.44,0.26,0.4,0.12,0,0,2.95,0,0,0.79,56.11,0,53.28,7.03,0,0.12,9.65,0,0,0,2.92,0,0,-0.13,0,0,0.63,0,0,0,6.48,0.25,0,12.46,0,0,1.56,3.61,0,0,-0.19,0,-0.02,-0.04,-0.01,7.6,2.67,0,13.25,383.86,0,0,2656.99,0.8,12,0.94,0,5.91,0,0.45,0,0,0,0,0,0,0,0,0,1.95,0,0.3,0,0,1.99,0,-0.17,0.4,-8.87,-0.45,0,0,2.24,0,3.61,0,0,0,0.27,0.98,0,0.27,11.79,1.96,0.24,1.45,-0.08,0,2000004.23,0.44,0,0,6.28,0,0,0.08,0,0,0,0,0,0,0,-99.91,0,0,0,0,0,0,1.3,1.18,0,847.72,0,1,0,0,4.84,1.74,0,0,0,4.72,-1.21,3.44,36,0,11,0.4,673.91,0,0,0,1.43,1.3,0,0.26,0.06,0,0.15,0,-0.12,1.8,0,0,0.4,-1.51,5.7,0,2804.4,0.44,1.07,0,0.59,0,0,0,0,0,0,-3.82,-0.21,0,13,0,12.46,0,477.99,0.43,3.32,13.45,6.32,30.21,0,0,0,2.74,0,0,-0.15,0,2.49,0,0.08,0.8,0,0,0,2.49,9.04,0,0,1.54,4,-0.13,0,5.04,0,0,0.92,0.13,0,0,13.52,0,0.01,0,0,0,3.46,1,0.98,4,0,-0.21,0,0.2,0.45,2.54,0,0,2.5,0,0,0.01,20.06,0,2.21,2.96,-5.37,0.35,0,0,2.28,0,0.84,0.98,3,0,40.31,-0.38,0,10,0,0,3.26,608.92,0.28,0,0,-5.89,0.27,0,0,0.07,0.73,0.08,33,0,1.21,0.67,0,2.42,-0.21,0,0,107.46,87.1,2.71,0,0.82,0.33,0,0.98,0,0,0.9,0,0,0.37,281.53,0,0,0,-85.26,0,0,0.98,0,0,0,13.26,0,0,1.32,-53.73,0.6,0,3.46,0.63,0.07,1.18,692.7,16.26,28.65,0,0,-47.28,126.17,0,0,0.55,0,1.45,0,0,0,0,0,3.61,6.23,0.02,1.34,0,0.95,0,0,0,10.17,0,1.05,12.55,3.51,6.23,2.12,0,0.83,0,0,0,1.26,0,0,14.5,0,27,4.85,0,0,0,0.74,0.98,0,0,31.08,0,0,0,6.23,3.17,4,335.92,356.67,5.38,0.4,0,127.79,1.12,0,8.75,0.95,0.13,0,0,0,6.23,7.44,-45.85,1,0.15,0,0.6,0,3.32,0,39.35,0,0,0,31.67,0.82,0,155.8,-0.05,1.17,0,1.24,78.69,0.83,0,2.07,0,-0.12,0.9,0.01,-2.27,0,18.04,0,-16.6,0,0,0,0,2,0.27,0,0,0,14.42,0,3.51,0,17.5,0.85,0,0,0,2.59,2,34.9,0,0,1.37,10.21,1.21,12.5,0.83,0,400000.85,0,0,6.44,0,0,0,4.34,3.43,1.68,3.1,0,0,0,0,0,0,6.23,0.45,0.5,0.81,0.98,20,0,12.04,3.37,0,0,0.62,2.91,0,0,0.73,0,1.45,2,0,-0.01,0,0,-0.08,0,4.84,0,12.46,0,5.58,729.45,0,1,375.1,0,0,0,0,3.3,0,0,0,0.32,0,0,0,18.71,69.18,0,0,0,-1.56,0,0,0.01,0,0,0,0.45,0,0,0,0.08,0,1.02,15,0,0.05,0,36,0,0,0,-0.12,0,6.23,0.1,0,0.01,0,0,-4.22,0,4.05,0,0.32,35.21,169.02,0,0,0,0.86,4.26,0,2.48,1.3,3.63,0,0,0,-18.02,0,3.83,0.15,0,3,0,0,0,0,0,0,0,0.89,0,-0.3,0,1.19,2.24,0,-1.51,0,16.58,89.76,3,1.65,0,0.85,0,0,0,0,729.1,0,0,0,18.04,6.23,0,0,1,1.07,0.78,2611.96,0,0.05,0,0,0.82,0,0,0.48,-0.01,0,0,0,0.25,5.48,0,0.35,0,0.63,18.7,-0.09,1,7.25,-0.13,0,1.17,0,126.49,0,6.21,1.43,0.97,17.15,2.38,0,0,0.45,0,0.16,0.6,0,-0.01,0,1.35,0.02,0,0,1.61,1.22,0,-1.84,3.03,0.13,100.94,0,0.94,0,-0.02,1.68,0.01,0,0,1.45,1,0,0.98,0,45.11,7.18,0,0,294.26,7.26,0,0,0,0,1.24,0,-18.02,6.58,0,0,0.58,0,0.84,0.93,230.18,7.19,0,0,5.54,10.18,0,4.04,0,0.71,1732.16,0,1413.18,0,0,0,7.21,0,15.07,-0.05,0,12.46,0.73,0.21,0.21,0,0,0,3.92,0.89,0,3.46,0,0,0.21,0.58,0,0,0.79,0,0.96,2.67,12.46,0,0,0,1.63,0,3.76,1.67,4.57,-0.02,5.49,0,1.21,0,0,0,0,3.51,0,0,1.75,0.98,0.44,-1.51,11,0,0,0,0,0,0,0,0,-0.01,0,1.27,0,0,0,0,0.32,0.09,1,0,0.52,0.24,6.1,0.54,8.7,-0.24,0,0,0,0.3,0,2.56,0.62,0,0,0.08,0,0,-0.01,0,0,0,0,1.21,0,4.29,0,0,0,0,0,0,-0.39,0,0.97,0,0.69,3.73,0,2308.16,0.12,72.91,-0.08,17,18,12.46,0,-2.43,8,0,0,0,0,0,0.84,0,186.5,75.36,0.87,3.58,0,0.58,0,-1.51,0,0.12,0,0,29.74,0,0.35,1.28,12.46,0,0,0.12,-0.1,0,0,3.59,0.99,2.09,1.96,0,0,235.11,0.63,0,12.46,0,0,0,0,0,0,0,0,0,0,2000004.23,0,0,1.75,8.29,0,0,0,0.71,3.44,-1.27,162.56,-9.99,0,3.77,1.94,0,0,0,0,0.42,0,3.38,1.23,1.35,56.16,0,3,0.15,0,0,0,0,-0.13,10.21,0.55,0,0.27,0,14.22,-0.19,131.26,0,0,0,0,0,0.04,0.04,0,3.32,0.63,0,1.07,0.44,1.75,1.67,0,0,0.04,1.3,0,0,0,0,0,0.15,0,0,0,4,0.75,0,2.78,0.4,170.57,0.96,0.4,22.48,-106.02,0,1.21,0.14,0,1.76,376.22,1.19,12.21,0.38,0.98,1.95,6.56,162.56,0 +UMLKV0115,L,"TRANS-1,3-PENTADIENE",C5H8,Diolefin - has two C=C double bonds,,504-60-9,62204,CC=CC=C,0.2729,0,0.98,0.18,-3.17,-2.07,0,0.4,0,0,0,0.14,0,0,0,0,-0.21,0.63,0,0,0,0.07,0,0.15,0.46,0,0,0,0.21,-1.51,0.45,0,0,0,0,1.41,0,0,0,10.21,-4.79,52.65,-0.03,325.78,4,0,0,0,0.12,1.6,0,0,0,0,1.75,10.21,0.42,0,0.83,0,24.11,2,0,0,0,0,3.09,0.27,16.58,0,0.03,0,7.95,0.08,0,1.8,0,0,0,0,1.3,0.52,0.25,0.81,0,3.46,1.19,0,0,-2.14,0,0,2.22,84.71,0,0,0,1.02,0,0,20.83,0,0,0,0,10.33,26.55,0,0.94,103.69,0.98,0,0,0,4.09,0,0,0,6.23,0,3.05,-0.12,7.01,0,0,217.66,0,4.06,6.19,0,0,0,0,0,3,0,0,-0.19,-0.01,2.04,0,0,-0.93,5.24,0,-1.51,2,0,5,0.93,-75.93,0,0,0,0,0,5,0,0.62,0.14,0,182.02,0,1.96,0,4.57,0,0,0,24,3.61,7.32,0,0,1.32,0.27,1.21,0.24,0,0.55,0,0,0,0,0,164.87,91.45,0,-0.08,1.8,-0.03,0,0,0,0,-10.95,0,1,0,0.08,0,0,0.55,0.45,0,0.59,0,0,0,0,-0.15,0,0,10,144.35,0,5.12,12.46,0,5,0.5,0,0.26,0,3.33,0.01,0,0,0,18.04,0,0,0,2.88,0,184.92,-0.02,-0.19,2.61,0.93,0,12.46,0.44,0,0.25,0,4.32,4.82,0,19.35,2.01,1,0.37,0.27,26.2,0.11,0,6.8,0,2.67,0,0.65,0,18.53,0,2.68,1.45,0,0,-197.15,3,0.94,0,0,97.67,0,0,0,0,4.12,0,0.97,0,116.51,0,5.23,16.79,5.91,0,1.46,1.61,0,0,0,0.69,0,1.65,0,0,0,0,0,0,0,1690.2,39.35,433.4,0.78,22.39,0,0,0,0,0,0,0,0,4,0.46,11.88,7.79,0,7.1,0,0,0,0.16,0,0,8.19,0,0,10.21,0,0,0,0,0,244.08,0.98,0,4.77,0,0.04,5.05,0.05,0,0,0,0,0,2.23,0,3.61,0,12.46,0,0,0,0,-7.1,0,0,19.37,0,1.13,0,1.04,0,0.2,0,0.41,0,1.21,0,1.95,1.02,0,0.05,0,1.77,0.01,0,0.08,0,8.85,0,0,0,0,0,0,0.27,2.49,0,0,0,0.76,0,0,0.44,-40.83,0,5.05,0.17,0,147.61,0,1.87,0,0,0.37,0.05,-0.34,0.61,3.04,3.03,0,-0.13,0,0,8.29,0,0.38,2,400000.85,0,1109.51,0,0,0.05,0,0,0,199.82,8.32,0,-0.08,0,-0.05,0,0.83,0.27,0,1.19,0.93,6.91,0,0,0,10.21,0,0,0,0,0,0,0,0,229.15,0,0,1,0,0.8,68.06,0.95,0,0,0,0,24.47,1.87,0,0,0,0,0,0,0.74,0.25,0,6.61,65.62,0,0,0,0,404.6,0,0.4,0,0.46,0,2.49,3.14,0,0,0.75,0.13,0.53,2.88,0.06,0,6,14,1.72,0.22,1.87,0.77,0,0,0,0.45,0,0.39,0,1.35,2.2,1.35,0.94,6.23,2,1.25,0,0.07,0,-0.09,0.01,0.13,0,0,0.04,0,0,0,0.25,3,0.25,-0.88,0,0,5,0.71,0,-0.02,0,0,0,0,0,0,0.91,0,372.51,6.23,0.05,0.7,3.48,2097.25,0,0.14,-0.29,0,0,2.43,0,0.16,0,0.74,0.67,0,18.15,6.92,0,39.73,0,0,0,0,2.92,0,0,0,0,5,0,1,6.65,0,0,0,0,2366.25,2.29,0,0,1.85,19.8,-0.39,0,0,1.57,0,-3.38,0,0,0,0.94,0,3.22,0.08,0,0.01,0,11.95,0,0,2.49,0,0,77.9,2113.31,13.52,0,0,0.32,2.68,2.71,0.05,5.11,0,0,0,41,12.63,1,0.81,0,0.14,0,-0.07,2.74,3.93,82.1,0.01,0,0,0,0,1.19,0,0.03,0.46,-0.12,0,0,0.98,0,0,0.04,0.22,26.46,35.02,4.61,0,3.5,4.68,0.94,183.83,0.88,0,0,0,0,18.04,570.03,0,0,0,5.94,0,0.69,0,1.61,0,1.87,4.58,1.05,0,0,0,0,0.86,0,0,1.61,2,0,0,0.45,8.29,0,0,1.87,0,0,0,2.11,0.4,2.1,0,0.7,0.75,0,4.25,0,7.03,0,-0.1,-0.16,0,0,0,0,0,7.17,0,2926.12,0,0,-87.92,0.44,2,0,0,0,0.39,0,0.06,0.45,-0.13,6.72,0,0,0,4,0.32,0,0,0,18.04,0,15.22,0.41,0,0,0,0.35,0.58,0,0.44,0,0,0,8.29,3.61,9.38,0,0.59,2,1.59,0,0,0,0.99,0.4,1.29,3.64,0.82,6.98,-6.28,3.46,4,0,0.5,0.03,0.46,0,0,-0.13,2.49,0,18.04,1.19,2.41,2.11,0,0,4.38,0,0,0,10.37,0.33,0,7.25,1.61,0,0,0,0,0,0.25,-0.01,2.16,6.01,0,0.04,0,0,0,1.31,1.45,0,1.66,98.86,-0.27,392.09,0,0,0.18,0,0.13,0,0,6.68,0,0,0,17.91,33.3,0,-0.19,0,12.46,0,0,0,1.93,-0.13,0.94,0,0,0,0,1.39,0,1.86,0,1093.58,0,0.5,0,-0.25,0,0,14.13,0,0.98,0.89,0,0,2.49,0.6,0.42,0.02,0.98,2.41,-0.21,0.44,5,11.9,6.23,6.23,0,0,0,0,0,2.2,1.87,-46.55,16.82,0.7,1.86,0,0.79,2.63,76.3,0.44,0.26,0.4,0.12,0,0,2.95,0,0,0.79,56.11,0,53.28,7.03,0,0.12,9.65,0,0,0,2.92,0,0,-0.13,0,0,0.63,0,0,0,6.48,0.25,0,12.46,0,0,1.56,3.61,0,0,-0.19,0,-0.02,-0.04,-0.01,7.6,2.67,0,13.25,383.86,0,0,2656.99,0.8,12,0.94,0,5.91,0,0.45,0,0,0,0,0,0,0,0,0,1.95,0,0.3,0,0,1.99,0,-0.17,0.4,-8.87,-0.45,0,0,2.24,0,3.61,0,0,0,0.27,0.98,0,0.27,11.79,1.96,0.24,1.45,-0.08,0,2000004.23,0.44,0,0,6.28,0,0,0.08,0,0,0,0,0,0,0,-99.91,0,0,0,0,0,0,1.3,1.18,0,847.72,0,1,0,0,4.84,1.74,0,0,0,4.72,-1.21,3.44,36,0,11,0.4,673.91,0,0,0,1.43,1.3,0,0.26,0.06,0,0.15,0,-0.12,1.8,0,0,0.4,-1.51,5.7,0,2804.4,0.44,1.07,0,0.59,0,0,0,0,0,0,-3.82,-0.21,0,13,0,12.46,0,477.99,0.43,3.32,13.45,6.32,30.21,0,0,0,2.74,0,0,-0.15,0,2.49,0,0.08,0.8,0,0,0,2.49,9.04,0,0,1.54,4,-0.13,0,5.04,0,0,0.92,0.13,0,0,13.52,0,0.01,0,0,0,3.46,1,0.98,4,0,-0.21,0,0.2,0.45,2.54,0,0,2.5,0,0,0.01,20.06,0,2.21,2.96,-5.37,0.35,0,0,2.28,0,0.84,0.98,3,0,40.31,-0.38,0,10,0,0,3.26,608.92,0.28,0,0,-5.89,0.27,0,0,0.07,0.73,0.08,33,0,1.21,0.67,0,2.42,-0.21,0,0,107.46,87.1,2.71,0,0.82,0.33,0,0.98,0,0,0.9,0,0,0.37,281.53,0,0,0,-85.26,0,0,0.98,0,0,0,13.26,0,0,1.32,-53.73,0.6,0,3.46,0.63,0.07,1.18,692.7,16.26,28.65,0,0,-47.28,126.17,0,0,0.55,0,1.45,0,0,0,0,0,3.61,6.23,0.02,1.34,0,0.95,0,0,0,10.17,0,1.05,12.55,3.51,6.23,2.12,0,0.83,0,0,0,1.26,0,0,14.5,0,27,4.85,0,0,0,0.74,0.98,0,0,31.08,0,0,0,6.23,3.17,4,335.92,356.67,5.38,0.4,0,127.79,1.12,0,8.75,0.95,0.13,0,0,0,6.23,7.44,-45.85,1,0.15,0,0.6,0,3.32,0,39.35,0,0,0,31.67,0.82,0,155.8,-0.05,1.17,0,1.24,78.69,0.83,0,2.07,0,-0.12,0.9,0.01,-2.27,0,18.04,0,-16.6,0,0,0,0,2,0.27,0,0,0,14.42,0,3.51,0,17.5,0.85,0,0,0,2.59,2,34.9,0,0,1.37,10.21,1.21,12.5,0.83,0,400000.85,0,0,6.44,0,0,0,4.34,3.43,1.68,3.1,0,0,0,0,0,0,6.23,0.45,0.5,0.81,0.98,20,0,12.04,3.37,0,0,0.62,2.91,0,0,0.73,0,1.45,2,0,-0.01,0,0,-0.08,0,4.84,0,12.46,0,5.58,729.45,0,1,375.1,0,0,0,0,3.3,0,0,0,0.32,0,0,0,18.71,69.18,0,0,0,-1.56,0,0,0.01,0,0,0,0.45,0,0,0,0.08,0,1.02,15,0,0.05,0,36,0,0,0,-0.12,0,6.23,0.1,0,0.01,0,0,-4.22,0,4.05,0,0.32,35.21,169.02,0,0,0,0.86,4.26,0,2.48,1.3,3.63,0,0,0,-18.02,0,3.83,0.15,0,3,0,0,0,0,0,0,0,0.89,0,-0.3,0,1.19,2.24,0,-1.51,0,16.58,89.76,3,1.65,0,0.85,0,0,0,0,729.1,0,0,0,18.04,6.23,0,0,1,1.07,0.78,2611.96,0,0.05,0,0,0.82,0,0,0.48,-0.01,0,0,0,0.25,5.48,0,0.35,0,0.63,18.7,-0.09,1,7.25,-0.13,0,1.17,0,126.49,0,6.21,1.43,0.97,17.15,2.38,0,0,0.45,0,0.16,0.6,0,-0.01,0,1.35,0.02,0,0,1.61,1.22,0,-1.84,3.03,0.13,100.94,0,0.94,0,-0.02,1.68,0.01,0,0,1.45,1,0,0.98,0,45.11,7.18,0,0,294.26,7.26,0,0,0,0,1.24,0,-18.02,6.58,0,0,0.58,0,0.84,0.93,230.18,7.19,0,0,5.54,10.18,0,4.04,0,0.71,1732.16,0,1413.18,0,0,0,7.21,0,15.07,-0.05,0,12.46,0.73,0.21,0.21,0,0,0,3.92,0.89,0,3.46,0,0,0.21,0.58,0,0,0.79,0,0.96,2.67,12.46,0,0,0,1.63,0,3.76,1.67,4.57,-0.02,5.49,0,1.21,0,0,0,0,3.51,0,0,1.75,0.98,0.44,-1.51,11,0,0,0,0,0,0,0,0,-0.01,0,1.27,0,0,0,0,0.32,0.09,1,0,0.52,0.24,6.1,0.54,8.7,-0.24,0,0,0,0.3,0,2.56,0.62,0,0,0.08,0,0,-0.01,0,0,0,0,1.21,0,4.29,0,0,0,0,0,0,-0.39,0,0.97,0,0.69,3.73,0,2308.16,0.12,72.91,-0.08,17,18,12.46,0,-2.43,8,0,0,0,0,0,0.84,0,186.5,75.36,0.87,3.58,0,0.58,0,-1.51,0,0.12,0,0,29.74,0,0.35,1.28,12.46,0,0,0.12,-0.1,0,0,3.59,0.99,2.09,1.96,0,0,235.11,0.63,0,12.46,0,0,0,0,0,0,0,0,0,0,2000004.23,0,0,1.75,8.29,0,0,0,0.71,3.44,-1.27,162.56,-9.99,0,3.77,1.94,0,0,0,0,0.42,0,3.38,1.23,1.35,56.16,0,3,0.15,0,0,0,0,-0.13,10.21,0.55,0,0.27,0,14.22,-0.19,131.26,0,0,0,0,0,0.04,0.04,0,3.32,0.63,0,1.07,0.44,1.75,1.67,0,0,0.04,1.3,0,0,0,0,0,0.15,0,0,0,4,0.75,0,2.78,0.4,170.57,0.96,0.4,22.48,-106.02,0,1.21,0.14,0,1.76,376.22,1.19,12.21,0.38,0.98,1.95,6.56,162.56,0 +UMLKV0116,L,CYCLOPENTENE,C5H8,Cyclic olefin with a single C=C double bond within the otherwise saturated ring,cyclopentenes,142-29-0,8882,C1CC=CC1,0.2656,0,0,0.4,-1.85,0,0,0.4,0,0,0,0.43,0,0,0,0,-0.26,0,0,0,0,0,0,0.35,0.46,0,0,0,0.32,-1.14,0.35,0,0,0,0.18,1.65,0,0,0,8.13,-7.93,62.01,0.15,325.98,2,0,0,0,0.28,1.65,0,0,0,0,1.62,8.13,0.43,0,0.46,0,31.27,5,0,0,0,0,2.68,0.27,28,0,0,0,3.99,0.08,0,1.4,0,0,0,0,1.2,0.49,0.93,1.47,0,0,1.3,0,0,9.7,0,0,2.43,76.19,0,0,0,0,0,0,20.45,0,0,0,0,15.43,32.11,0,0.94,176.64,0,0,0,0,3.75,0,0,0,5.42,0,2.78,0.63,6.94,0,0,233.5,0,0,7.15,0,1,0,0,0,2,0,0,0,-0.04,2.47,0,0,-0.86,5.24,0,-1.14,1,0,5,0.93,-419.62,0,0,0,5.89,0,5,0,0.55,0.43,0,182.02,0,0,0,3.03,0,0,0,20,3.27,7.73,0,0,1.57,0.27,1.21,0.26,0,0.55,0,0,0,0.38,0,184.92,91.45,0,-0.27,0,0,0,0,0,0,-13.6,0,0,0,0.08,0,0,0.67,0.59,0,0.56,0,0,0,0,0.81,0,0,12,143,0,2.92,10.83,0,3.5,0,0,0.49,0,3.58,0.02,0,0,0,16.36,0,0,0,2.35,0,0,0.52,0,0.48,0.94,0,10.83,0,0,0.18,0,4.18,6.25,0,19.35,2.01,0,0.58,0.27,22.13,0,0,6.8,0,1.06,0,0.75,0,15.26,0,2.47,1.4,0,0,-326.37,2,0.94,0,0,80.62,0,0,0,0,3.54,0,0.94,0,77.24,0,1.81,1.02,0,0,1.65,1.45,0,0.02,0,0.54,0,2.15,0,0,0,0,1.39,0,0,0,32.11,124.03,0,33.1,0,0,0,0,0,1.93E-322,0,0,1.44,2.36,8.88,0,0,7.16,0,0,0,0.39,0,0,8.19,0,0,8.13,0,0,0,0,0,125.5,0,0,3.77,0,0,6.17,0.1,0,3,0,0,0,7.63,0,3.27,0,10.83,0,0,0,0,0,0,0,20.34,0,1.17,0,0.81,0,-0.3,0,0.31,0,1.21,0,1.95,1.65,0,0.1,0,1.94,0.02,0,0.08,0,9.69,0,0,0,0,0,0,0.27,2.17,0,0,0,1.4,0,0,0,-225.66,0,0,0.2,0,168.61,0,3.91,0,0,0.04,0.1,-1.88,0,3.43,2.47,0,0,0,0,6,0,0.54,4,3.85,0,0,0,0,0.1,0,0,0,0,14.75,0,-0.27,0,-0.06,0,0.46,0.11,0,1.3,0.48,5.4,0,0,1,8.13,0,0,0,0,0,0,0,0,68.87,0,0,5,0,0.37,68.06,0.31,0,0,0,0,22.72,3.9,0,0,0,0,0,0,0.71,0,0,7.7,0,0,0,0,0,206.92,0,0.71,0,0.38,0,2.17,7.3,0,0,0.33,0.11,0,2.46,0.15,0,0,20,1.58,1.53,3.91,0.46,0,0,0,0.17,0,0.33,0,0,1.7,1.48,0.99,5.43,2,1.29,0,0.09,0,-1.13,0,0,0,0,0.02,4.25E-322,0,0,0,2.12,0.25,-1.46,0,0,0,0.65,0,-0.02,0,0,0,0,0,0,1.02,0,372.51,5.43,0.1,0.76,3.62,2239.87,0,0.27,-0.16,0,0,2.61,0,0,0,0.33,1.23,0,67.66,0,0,0,0,0,0,0,2.5,0,0,0.12,0,0,-0.09,0,6.93,0,0,0,0,2366.25,2.05,0,0,2.91,21.48,0,0,0,3.6,0,17.91,0,0,0,0.94,0,3.71,0.08,0,0.02,0,15.43,0,0,2.17,3.89E-321,0,4.05,2113.31,8.62,0,0,0.29,1.33,3.04,0,5.86,0,0,0,44.25,1.02,0,1.29,0,0.12,0,0.58,1.37,9.04,90.87,0.02,0,0,0,0,1.3,0,0.03,0.24,0.63,0,0,0,0,0,0.02,0,26.81,0,1.58,0,3.64,2.75,0.94,0,0.47,0,0,0,0,16.36,918.08,0,0,0,7.16,0,0.66,0,0,0,3.91,1.56,0,0,0,0,1.32,0.45,0,0,0.69,1.41,0,0,0.59,6.01,0,0,3.9,0,0,0,2.33,0.14,2.57,0,0.7,0.33,0,3.41,0,8.54,0,0.02,0,0,0,0,0,0,7.17,0,4853.89,0,0,399.63,0,0,0,0,0,0.33,3,0,0.59,-0.26,0,0,0.26,0,2,0.29,0,0,0,16.36,0,14.75,0.43,0,0,0,0.88,0.3,0,0.33,0,0,0,14,3.27,0,0,0.56,0,1.72,0,0,0,1.81,0.4,1.29,1.94,0.67,6.72,33.3,2.24,2,0,0,0.44,0.24,0,0,0,2.17,1,16.36,1.3,2.5,1.07,0,0,3.48,0,0,0,7.8,0.91,0,1.48,2.3,0,0,0,0,0,0.28,0,2.38,0,0,0,0,0,0,1.37,1.4,0,1.23,98.86,-0.33,461.37,0,0,0.09,0,0,0,0,4.28,0,0,0,0,0,0,0,0,10.83,0,0,0,1,-0.1,0.94,0,0,0,0,1.42,0,5.23,0,0,0,0.5,0,0.12,0,0,14.13,0,0,0,0,0,2.17,0.5,0.43,0.08,1.08,2.5,-0.26,0,3.2,11.9,5.42,5.42,0,0,0,0,0,2.4,3.9,-24.79,16.82,0.7,1.96,0,1.46,0,90.01,0.48,0.26,0.4,0.37,0,0,2.53,0,0,0,56.11,0,53.28,7.03,0,0.38,9.92,0,0,0,1.65,0,0,0,0,0,0,0,0,0,7.85,0.18,0,10.83,0,0,1.41,3.27,0,0,0,0,-0.06,0,0.04,7.6,0,0,5.34,0,0,0,4046.62,0.65,13,0.94,0,0,0,0.59,0,0,0,0,0,0,0,0,0,2.2,0,0.29,0,0,1.77,0,0,0,-5.33,0,0,0,1.13,0,3.27,0,0,0,0.37,0,0,0.3,11.9,0,0.24,1.4,-0.27,0,13.97,0.16,0,0,15.43,0,0,0.25,0,0,0,0,0,9.24E-322,0,0,0,0,0,0,0,0,1.2,0,0,0,0,-1.5,0,0,5.77,1.59,0,0,4.26,1.64,0.21,3.44,27.5,0,8.34,0.5,818.18,0,0,0,1.38,1.2,0,0,0.19,0,0.34,0,0.63,1.69,0,0,0,-1.14,3.56,0,3638.69,0.45,0,0,0.68,0,0,0,0,0,0,0,-0.26,0,13,0,10.83,0,487.62,0.33,5.6,1.85,3.71,26.44,0,0,0,2.74,0,0,0.01,-0.04,1.21,0,0.08,0.65,0,0,0,2.17,4.47,0,0,0.02,2,0,0,4.07,0,0,0.92,0.41,0,0,18.62,0,0.01,-0.02,0,0,0,0,0,5,0,-0.26,0,0.6,0.59,1.75,0,2.67E-321,2.5,0,0,0.02,22.85,0.84,2.42,2.94,0,0.25,0,0,1.84,0,0.41,1.08,2,0,0,0,0,12,0,0,2.48,737.84,0,0,0,-7.31,0.38,0,0,0.48,0.67,0.21,22.75,0,1.21,1.23,0,6.58,-0.26,0,0,0,94.64,7.08,0,0.67,0,0,0,0,0,0,0,0,0.4,317.45,0,0,0,0,0,0,1.08,0,0,0,15.43,0,0,1.51,0,0.54,0,0,0,0.07,0,692.7,14.32,28.65,0,0,214.91,201.22,3,0,1.22,0,1.4,0,0,0,0,0,3.27,5.43,0,0.54,0,0.44,0,0,0,7.65,0,1.35,12.55,3.66,5.42,2.17,0,0.46,0,0,0,1.1,0,0,11.83,0,12,0,0,0,0,0.84,0,0,0,0,0,2.4,0,5.42,2.77,0.64,382.66,347.03,6.46,0.4,0,171.74,1.42,0,8.75,0.68,0.04,0,0,0,5.43,5.33,0,0,0.43,0,0.57,0,3.32,0,32.11,0,0,0,38.25,0.38,0,151.61,-0.04,1.35,0,0.66,22.47,1.14,0,0.03,0,0.63,0,0.02,-7.78,0,16.36,0,-8.6,0,0,2.0E-323,0,1,0.27,0,0,0,11.77,0,3.7,0,17.5,1.36,0,0,0,2.19,2.5,32.11,0,0,1.6,8.13,1.38,12.5,0.46,0,2.79,0,0,4.51,0,0,0,2.49,3.27,1.98,3.1,0,0,0,0,0,0,5.42,1.13,0,0,0.71,15,0,12.04,0.93,0,0,0.01,1.47,0,0,0.32,0,1.4,1,0,0,0,0,-0.27,0,2.74,0,10.83,0,4.47,729.45,0,0.7,413.74,0,0,0,0,0,1,0,0,0.26,0,0,0,23.6,0,0,0,0,0,0,0,0,0,0,0,0.59,0,0,0,0.08,0,1.23,25,0,0.1,0,41,0,0,0,0.63,0,5.43,0.45,0,0.02,0,0,-14.47,0,1.29,0,0.19,0,0,0,0,0,0,3.4,0,2.33,1.2,3.79,0,0,0,0,0,1.17,0.34,0,5,0,0,0,0,0,0,0,0,0,-0.28,0,1.24,0.84,0,-1.14,0,12,80.04,2.6,0.02,0,1.51,0,0,0,0,0,0,0,0,16.36,5.43,0,0,1,1.82,0.83,3035.48,0,0.03,0,0,0.71,0,0,0.11,-0.24,0,0,0,0.01,3.39,0,0.18,0,0,14.75,0.87,0,1.32,0,0,1.35,0,85.19,0,4.24,1.02,1.17,18.25,7.07,0,0,0.45,0,0.18,0.2,0,0.07,0,1.35,0.04,0,2.376E-321,1.64,0,0,-10.19,2.47,0.09,31.08,0,1.09,0,-0.02,0.66,0,0,0,1.4,2,0,1.08,0,29.57,5.87,0,0,333.17,7.28,0,0,0,0,1.38,0,-18.37,6.41,0,0,0,0,0.54,0.94,261.84,5.87,0,0,3.43,7.63,0,4.62,0,1.25,1858.95,0,373,0,0,0,7.45,0,15.55,0,0,10.83,0.66,0.39,0,0,0,0,1.77,0.44,0,2.24,0,0,0.04,0.65,0,0,1.45,0,0.96,1,10.83,0,0,0,0,0,4.39,1.76,1.56,-0.03,3.39,0,1.21,0,4.03,0,0,3.19,0,0,1.32,1.08,0.45,-1.14,8.5,0,0,0,0,0,0,0,0,0,0,1.46,0,0,0,0,0.58,0,0,0,0.49,0.22,0,0.65,9.06,0,0,0,0,0.38,0,2.72,0.61,0,0,0.18,0,0,-0.28,0,0,0,0,1.21,0,5.08,0,0,0,0,0,0,1.79,0,0.97,0,0,2.72,0,2219.01,0.09,0,-0.27,14.75,0,10.83,0,0,8,0,0,0,0,0,0.89,0,0,89.06,0.47,3.46,0,3.89,0,-1.14,0,0.37,0,0,26.6,-0.02,0.25,0,10.83,0,0,0.44,-0.35,0,0,3.74,0.1,2.33,0,0,0,12.19,0,0,10.83,0,0,0,0,0,0,0,0,0,0,19.23,0,0,2.24,14,0,0,0,0.71,3.28,-0.86,167.38,0,0,3.99,2.24,0,0,0,0,0.64,0,3.27,1.29,1.77,62.94,0.29,1,0,0,0,0,0,-0.07,8.13,0.38,0,0.27,0,15.6,0,100.98,0,0,0,0,0,0.02,0.2,0,2.4,0.63,0,1.96,0.33,2.24,1.76,0,0,0.09,1.2,0,0,0,0,0,0.43,0,0,0,5,0.33,0,3.09,0.4,174.83,1.31,0.4,7.14,-175.51,0,1.21,0.59,0,4.66,238.3,1.3,12.1,0,0,2.08,0,162.56,0 +UMLKV0117,L,CYCLOHEXENE,C6H10,Cyclic olefin with a single C=C double bond within the otherwise saturated ring,Cycloalkenes,110-83-8,8079,C1CCC=CC1,0.6605,0,0,0.38,-2.43,0,0,0.4,0,0,0,0.43,0,0,0,0,-0.25,0,0,0,0,0,0,0.33,0.48,0,0,0,0.36,-1.53,0.35,0,0,0,0,2,0,0,0,12.78,-9.74,65.64,0,326.76,2,0,0,0,0.23,2.04,0,0,0,0,1.9,12.78,0.43,0,0.47,0,22.37,6,0,0,0,0,2.95,0.27,42,0,0,0,4.89,0.26,0,1.42,0,0,0,0,1.25,0.09,1.24,1.82,0,0,1.33,0,0,-0.51,0,0,2.75,105.76,0,0,0,0,0,0,20.65,0,0,0,0,18.25,40,0,0.94,206.65,0,0,0,0,5,0,0,0,8.51,0,3.21,-0.02,6.98,0,0,230.53,0,2.03,7.63,0,1,0,0,0,2,0,0,0.6,-0.03,2.5,0,0,-0.88,5.13,0,-1.53,1,0,6,0.93,-253.27,0,0,0,0,0,6,0,0.5,0.43,0,178.25,0,0,0.75,4.55,0,0,0,36,5.99,8.33,0,0,1.16,0.27,1.64,0.57,0,0.54,0,0,0,0.38,0,172.69,112.43,0,-0.12,1,0,0,0,0,0,-13.37,0,0,0,0.08,0,0,0.63,0.6,0,0.58,0,0,0,0,-0.02,0,0,15,143.25,0,9.45,18.13,0,4,0,0,0.47,0,3.95,0.01,0,0,0,35.91,0,0,0,3.6,0,0,-0.04,0.6,0.16,1.07,0,18.13,0,0,0.18,0,4.85,3.73,0,23.34,2.12,0,0.68,0.27,25.05,0.01,0,6.79,0,1.15,0,0.75,0,17.05,0,2.5,2.15,0,0,-401.01,2,1.42,0,0,178.67,0,0,0,0,4.24,0,1.09,0,102.34,0,2,5.28,0,0.13,1.31,1.76,0,0,0,0.63,0,2.65,0,0,0,0,1.41,0,0,1479.34,40,241.28,0.44,40.78,0,0,0,0,0,0,0,0,2.22,4.22,14.31,3.56,0,7.15,0,0,0,0.38,0,0,9.99,0,0,12.78,0,0,0,0,0,203.45,0.77,0,5.63,0,0,6.53,0.08,0,4,0,0,0,13.38,0,5.99,0,18.13,0,0,0,0,0,0,0,22.23,0,1.43,0,0.95,0,-0.33,0,0.35,0,1.21,0,2.08,10.97,0,0.08,0,1.97,0.01,0,0.08,0,11.81,0,0,0,0,0,0,0.88,3.02,0,0,0,1.76,0,0,0,-136.2,0,4.57,0.17,0,165.34,0,4.81,0,0,0.86,0.08,-1.13,0,3.61,2.5,0,0,0,0,9,0,3.63,5,666667.33,0,0,0,0,0.08,0,0,0,0,14.89,0,-0.12,0,-0.06,0,0.47,0.09,0,1.33,0.48,5.34,0,0,1,12.78,0,0,0,0,0,0,0,0,111.12,0,0,6,0,0.38,82.08,0.31,0,0,0,0,27.34,4.81,0,0,0,0,0,0,0.28,0,0,7.92,8.13,0,0,0,0,692.21,0,5.17,0,0.41,0,3.02,6.59,0,0,0.35,0.76,0,2.77,0.14,0,0,24,1.87,3.31,4.81,1.16,0,0,0,0.16,0,0.32,0,2.77,1.67,1.69,1.47,8.51,3,1.31,0,0.42,0,-0.75,0,0,0,0,0.32,0,0,0,0,2.05,0.23,-1.79,0,0,0,0.61,0,-0.02,0,0,0,0,0,0,1.8,0,454,8.51,0.08,1.28,3.61,4093.71,0,0.31,-0.16,0,0,2.91,0,0,0,0.35,1.5,0,108.35,6.72,0,0,0,0,0,0,2.8,0,0,0,0,0,-0.09,0,7.33,0,0,0,0,2851.94,2,0,0,4.07,24.05,0.5,0,0,4.48,2.48,-0.44,0,0,0,0.94,0,3.89,0.75,0,0.01,0,18.25,0,0,3.02,0,0,19.92,2609.94,13,0,0,0.29,4.96,3.22,0,6.25,0,0,0,53.5,1.03,0,8.58,0,0.13,0,0.01,3.68,12.64,125.47,0.01,0,0,0,0,1.33,0,0.03,0.27,-0.02,0,0,0.77,0,0,0.02,0,26.69,30.69,2,0,3.64,3.5,0.49,0,0.48,0,0,0,0,35.91,1111.79,0,0,0,7.34,0,0.66,0,0,0,4.81,1.98,0.68,0,0,0,1.32,1.21,0,0,0.4,1.48,0,0,0.6,9,0,0,4.81,0,0,0,2.32,0.13,3.06,0,0.7,0.35,0,5.15,0,8.72,0,0.02,0.06,0,0,0,0,0,8.71,0,6586.43,0,0,-21.11,0,0,0,0,0,0.32,4,0,0.6,-0.23,0,0,0.24,0,2,0.29,0,0,0,35.91,0,14.89,0.44,0,0,0,1.06,0.82,0,0.32,0,0,0,21,5.99,4.57,0,0.59,3,1.86,0,0,0,4.08,0.4,1.28,2.59,0.63,6.87,-0.81,2.27,2,0,0,2.19,0.27,0,0,0,3.02,0,35.91,1.33,3,2.87,0,0,5.25,0,0,0,11.03,1.16,0,9.12,2.4,0,0,0,0,0,0.29,0,2.71,0,0,0,0,0,0,1.59,2.15,0,1.5,121.88,-0.32,578.18,0,0,0.25,0,0,0,0,4.98,0,0,0,0,0,0,0.6,0,18.13,0,0,0,1.27,-0.11,0.94,0,0,0,0,1.83,0,9.65,0,0,0,0.5,0,0.13,0,0,17.23,0,0.77,0,0,0,3.02,0.5,0.43,0.1,1,3,-0.25,0,4.17,14.63,8.51,8.51,0,0,0,0,0,2.56,4.81,-34.67,20.5,0.7,2.1,0,1.81,0,88.66,0.48,0.24,0.4,0.41,0,0,2.83,0,0,0.14,54.73,0,52.76,7.03,0,0.42,11.1,0,0,0,6.43,0,0,0,0,0,0,0,0,0,8.03,0.18,0,18.13,0,0,1.71,5.99,0,0,0.6,0,-0.03,0.14,0,7.62,0,0,18.25,142,0,0,4960.17,0.61,16,0.94,0,0,0,0.22,0,0,0,0,0,0,0,0,0,2.3,0,0.34,0,0,2.89,0,0,0,-5.95,1.13,0,0,3.04,0,5.99,0,0,0,2.46,0,0,0.26,11.9,0,0.24,2.15,-0.12,0,22.42,0.18,0,0,18.25,0,0,0.28,0,0,0,0,0,0,0,253.27,0,0,0,0,0,0,1.25,1.69,0,844.75,0,-2,0,0,5.95,1.84,0,0,0,2.07,0.25,4.53,32.75,0,11.75,0.5,986.66,0,0,0,1.6,1.25,0,0,0.22,0,0.32,0,-0.02,1.96,0,0,0,-1.53,4.38,0,4562.89,0.47,0,0,0.75,0,0,0,0,0,0,0,-0.25,0,16,0,18.13,0,480.12,0.32,7,1.88,11.67,43.17,0,0,0,3.05,0,0,0,-0.02,4.64,0,0.08,0.61,0,0.5,0,3.02,4.53,0,0,1.61,3,0,0,3.99,0.01,0,0.91,0.45,0,0,27,0,0.01,-0.01,0,0,0,0,0,6,0,-0.25,0,0.67,1.17,1.69,0,0,3,0,0,0.01,27.87,1.07,2.75,2.95,17.02,0.25,0,0,1.78,0,0.6,1,2,0,0,0,0,15,0,0,2.93,673.08,0,0,0,-7.19,0.38,0,0,0.48,0.63,0.18,27,0,1.21,1.5,0,9.38,-0.25,0,0,0,116.42,10.03,0,0.63,0,0,0.77,0,0,0.09,0,0,0.48,314.52,0,0,0,0,0,0,1,0,0,0,18.25,0,0,1.52,136.2,0.49,0,0,0,0.09,0,844.23,14.38,28.37,0,0,-11.35,279.19,4,0,1.56,0,2.15,0,0,0,0,0,5.99,8.51,0,0.54,0,0.7,0,0,0,10.84,0,0.91,15.44,3.65,8.51,2.17,0,0.47,0,0,0,1.15,0,0,21.6,0,33,0,0,0,0,0.91,0,0,0,0,0,0,0,8.51,3.03,1.33,386.74,408.17,6.65,0.02,0,214.47,0.98,0,10.93,1.29,0.04,0,0,0,8.51,7.71,0,0,0.43,0,0.6,0,3.58,0,40,0,0,1,37.06,0.4,0,152.1,-0.03,1.38,0,0.63,52.75,1.08,0,2.63,0,-0.02,0.79,0.02,-3.4,0,35.91,0,-14.15,0,0,0,0,1,0.09,0,0,0,21.6,0,3.71,0,21.18,9.09,0,0,0,3.49,3,40,0,0,1.22,12.78,1.41,15.27,0.47,0,3.74,0,0,6.6,0,0,0,3.21,3.81,2.33,3.77,0,0,0,0,0,0,8.51,1.46,0,0,1.97,27,0,14.8,1.26,0,0,0.65,5.38,0,0,1.05,0,2.15,1,0,0.03,0,0,-0.12,0,8.92,0,18.13,0,4.53,875.75,0,0.67,494.18,0,0,0,0,0,0,0,0,0.24,0,0,0,38.2,53.75,0,0,0,0.5,0,0,0,0,0,0,0.6,0,0,0,0.08,0,1.5,36,0,0.08,0,59.25,0,0,0,-0.02,0,8.51,0.45,0,0.01,0,0,-6.33,0,1.67,0,0.24,4.64,184.92,0,0,0,0.3,5.14,0,2.9,1.25,3.78,0,0,0,-20.92,0,1.54,0.32,0,6,0,0,0,0,0,0,0,0.47,0,-0.27,0,1.24,0.93,0,-1.53,0,18,97.34,2.9,1.81,0,1.87,0,0,0,0,248.67,0,0,0,35.91,8.51,0,0,1,1.83,2.21,3688.47,0,0.04,0,0,0.71,0,0,0.94,-0.11,0,0,0,0.01,4.2,0,0.18,0,0,14.89,-0.13,0,1.87,0,0,1.38,0,100.76,0,4.48,1.05,1.58,19.85,9.13,0,0,0.45,0,0.19,0.17,0,0,0,1.32,0.02,0,0,2.02,1.9,0,-6.15,2.5,0.09,63.26,0,1.02,0,-0.01,0.63,0,0,0,2.15,2,0,1,0,41.13,9.44,0,0,394.19,7.28,0,0,0,0,1.36,0,-22.04,6.78,0,0,0.29,0,1.21,1.07,307.41,9.44,0,0,4.24,10.81,0,4.89,0,1.5,2291.99,0,1644.71,0,0,0,7.91,0,15.59,0.55,0,18.13,0.8,0.41,0,0,0,0,2.69,0.44,0,2.27,0,0,0.28,0.65,0,0,1.8,0,0.95,1.03,18.13,0,0,0.13,0,0,4.57,1.74,1.98,-0.04,4.2,0,1.21,0,5.47,0,0,3.9,0.08,0,1.32,1,0.48,-1.53,10,0,0,0,0,0,0,0,0,0,0,1.12,0,0,0,1,0.58,0,0,0,0.51,0.26,0,0.61,9.07,0.77,0,0,0,0.38,0,3,0.64,0,0,0.15,0,0,-0.15,0,0,0,0,1.21,0,5.26,0,0,0,0,0,0,-0.09,0,0.96,0,0.01,2.63,0,4489.91,0.09,31.08,-0.12,14.89,8,18.13,0,6.15,10,0,0,0,0,0,1.39,0,0,90.91,0.48,4.02,0,5.78,0,-1.53,0,0.41,0,0,32,-0.01,0.25,0,18.13,0,0,0.44,-0.15,0,0,3.74,0.79,2.67,0,0,0,137.33,0,0.08,18.13,0,0,0,0,0,0,0,0,0,0,4000004,0,0,2.27,21,0,0,0,0.71,3.98,-1.16,164.66,31.66,0,3.89,2.27,0,0,0,0,0.61,0,3.79,1.52,2.12,61.67,0.29,1,0,0,0,0,0,-0.08,12.78,1.26,0,0.27,0,18.25,0.6,140.43,6,0,0,0,0,0.02,0.23,0,3,0.62,0,2.46,0.32,2.27,1.92,0,0,0.09,1.25,0,0,0,0,0,0.43,0,0,0,6,0.35,0,3.11,0.4,175.49,1.31,0.98,17.31,-215.65,0,0.71,0.76,0,8.75,315.55,1.33,12.1,0.13,0.77,2.2,1.02,163.12,0 +UMLKV0118,L,CYCLOPENTADIENE,C5H6,Cyclic olefin with a single C=C double bond within the otherwise saturated ring,,542-92-7,7612,C1C=CC=C1,0.3094,0,0,0.21,-4.82,0,0,1.05,0,0,0,0.46,0,0,0,0,-0.29,0,0,0,0,0,0,0.18,0.46,0,0,0,0.29,-17.82,0.35,0,0,0,0.18,1.27,0,0,0,7.43,-7,62.01,0.21,323.39,4,0,0,0,0.03,1.35,0,0,0,0,1.56,7.43,0.43,0,0.49,0,2000007.9,5,0,0,0,0,2.6,0.96,28,0,0,0,4.18,0.08,0,1.96,0,0,0,0,1,0.56,0.88,1.54,0,0,1.22,0,0,7.91,0,0,2.26,69.7,0,0,0,0,0,0,21.2,0,0,0,0,15.3,28.05,0,1.37,43.41,0,0,0,0,3.75,0,0,0,4.81,0,2.66,0.83,6.97,0,0,255.09,0,0,7.15,0,1,0,0,0,4,0,0,0,-0.04,2.55,0,0,-1.17,6,0,-17.82,2,0,5,0.93,-344.2,0,0,0,5.89,0,5,0,0.63,0.46,0,209.46,0,0,0,2.64,0,0,0,20,400001.38,7.9,0,0,1.52,0.19,1.21,0.21,0,0.6,0,0,0,0.45,0,184.92,78.01,0,-0.32,0,0,0,0,0,0,-16.02,0,0,0,0.34,0,0,0.74,0.03,0,0.54,0,0,0,0,1.13,0,0,9,141.16,0,0.95,9.62,0,5.5,0,0,0.19,0,3.91,0,0,0,0,2000006.92,0,0,0,2.1,0,0,0.76,0,1,0.72,0,9.62,0,0,0.36,0,3.58,400001.58,0,18.37,2.01,0,0.37,0.04,25.5,0,0,6.69,0,1.15,0,0.55,0,23.62,0,2.55,7.25,0,0,-288.39,4,0.94,0,0,47.03,0,0,0,0,3.54,0,0.8,0,83.92,0,2.41,1.02,0,0,1.6,1.42,0,0.02,0,0.59,0,1.82,0,0,0,0,1.14,0,0,0,28.05,129.9,0,27.75,0,0,0,0,0,0,0,0,1.44,1.06,7.87,0,0,7.21,0,0,0,0.08,0,0,7.4,0,0,7.43,0,0,0,0,0,116.3,0,0,3.31,0,0,6.16,0,0,1,0,0,0,3.98,0,400001.38,0,9.62,0,0,0,0,0,0,0,20.46,0,0.83,0,0.87,0,0.1,0,0.27,0,1.69,0,2.08,1.2,0,0,0,1.94,0,0,0.21,0,9.69,0,0,0,0,0,0,0.27,1.92,0,0,0,1.09,0,0,0,-185.1,0,0,0.2,0,195.86,0,2.87,0,0,0.12,0,-1.54,0,3.43,2.55,0,0,0,0,6,0,0.4,3,3.85,0,0,0,0,0,0,0,0,0,15.86,0,-0.32,0,-0.07,0,0.49,0.25,0,1.22,0.49,12.74,0,0,1,7.43,0,0,0,0,0,0,0,0,59.94,0,0,5,0,0.45,66.05,0.33,0,0,0,0,22.36,2.87,0,0,0,0,0,0,0.79,0,0,7.7,0,0,0,0,0,152.4,0,0.49,0,0.33,0,1.92,7.42,0,0,0.44,0.08,0,2.43,0.06,0,0,20,1.53,0.72,2.87,0.38,0,0,0,0.38,0,0.39,0,0,1.9,1.15,0.92,4.83,2,1.25,0,0.04,0,-1.32,0,0,0,0,0.07,0,0,0,0,2.64,0.27,-1.29,0,0,0,0.69,0,-0.02,0,0,0,0,0,0,0.83,0,330.18,4.83,0,0.68,3.67,1594.43,0,0.23,-0.27,0,0,2.47,0,0,0,0.43,0.91,0,59.58,0,0,0,0,0,0,0,2.46,0,0,0.08,0,0,-0.09,0,7.1,0,0,0,0,2304.09,2.19,0,0,1.85,22.2,0,0,0,2.63,0,25.01,0,0,0,1.47,0,3.71,0.08,0,0,0,15.3,0,0,1.92,0,0,4.25,1743.48,8.62,0,0,0.38,0.23,3.04,0,5.86,0,0,0,42,1.01,0,0.94,0,0.08,0,0.78,0.86,3.19,92.67,0,0,0,0,0,1.22,0,0.03,0.13,0.83,0,0,0,0,0,0.05,0,28.08,0,1.65,0,3.68,2.58,0.94,0,0.49,0,0,0,0,2000006.92,867.62,0,0,0,7.16,0,0.6,0,0,0,2.87,1.62,0,0,0,0,1.14,0.28,0,0,1,1.58,0,0,0.19,6.01,0,0,2.87,0,0,0,2.47,0.22,2.51,0,0.7,0.43,0,2.91,0,8.54,0,0.01,0,0,0,0,0,0,6.63,0,3131.89,0,0,325.6,0,0,0,0,0,0.39,0,0,1.15,-0.3,0,0,0,0,4,0.38,0,0,0,2000006.92,0,15.86,0.36,0,0,0,0.88,0.19,0,0.42,0,0,0,14,400001.38,0,0,0.54,0,7.25,0,0,0,0.76,0.92,1.36,1.8,0.74,6.72,46.51,2.13,4,0,0,0.22,0.13,0,0,0,1.92,1,2000006.92,1.22,2.5,0.67,0,0,3.01,0,0,0,6.72,0.66,0,1.48,2.83,0,0,0,0,0,0.22,0,2.25,0,0,0,0,0,0,1.05,7.25,0,0.91,82.57,-0.39,492.85,0,0,0.06,0,0,0,0,4.4,0,0,0,0,0,0,0,0,9.62,0,0,0,1,-0.07,0.56,0,0,0,0,1.37,0,2.73,0,0,0,0.5,0,0.05,0,0,12.8,0,0,0,0,0,1.92,0.5,0.43,0.02,1.16,2.5,-0.29,0,3.2,10.18,4.81,4.81,0,0,0,0,0,2.4,2.87,-56.33,14.91,0.7,1.69,0,1.52,0,100.61,0.51,0.29,0.08,0.14,0,0,2.48,0,0,0,66.13,0,55.82,7.09,0,0.15,11.85,0,0,0,0.38,0,0,0,0,0,0,0,0,0,7.85,0.36,0,9.62,0,0,1.39,400001.38,0,0,0,0,-0.08,0,0.03,7.51,0,0,3.11,0,0,0,3525.51,0.69,11,0.34,0,0,0,0.53,0,0,0,0,0,0,0,0,0,2.56,0,0.25,0,0,1.42,0,0,0,-11.77,0,0,0,0.71,0,400001.38,0,0,0,0.27,0,0,0.26,11.8,0,0.25,7.25,-0.32,0,13.97,0.53,0,0,15.3,0,0,0.09,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0.5,0,0,5.77,1.54,0,0,4.26,1.73,0.11,4.85,29,0,7.24,0.5,793.96,0,0,0,1.18,1,0,0,0.07,0,0.17,0,0.83,1.62,0,0,0,-17.82,3.49,0,2656.36,0.44,0,0,0.54,0,0,0,0,0,0,0,-0.29,0,11,0,9.62,0,495.83,0.42,5.6,1.95,1.31,28.53,0,0,0,2.47,0,0,-0.03,-0.07,0.17,0,0.83,0.69,0,0,0,1.92,8.36,0,0,0.37,2,0,0,5.2,0,0,0.93,0.16,0,0,18.62,0,0.01,-0.02,0,0,0,0,0,5,0,-0.29,0,0.2,0.53,2.2,0,0,2.5,0,0,0,20.63,0,2.29,3.03,0,0.45,0,0,2.33,0,0.43,1.16,4,0,0,0,0,9,0,0,2.72,772.77,0,0,0,-8.62,0.48,0,0,0.49,0.74,0.19,24.25,0,0.53,0.91,0,2.5,-0.29,0,0,0,80.41,2.65,0,0.74,0,0,0,0,0,0,0,0,0.32,342.19,0,0,0,0,0,0,1.16,0,0,0,15.3,0,0,1.32,0,0.59,0,0,0,0.06,0,613.98,15.49,30.02,0,0,175.1,132.44,1,0,1.22,0,7.25,0,0,0,0,0,400001.38,4.83,0,1.27,0,0.44,0,0,0,6.55,0,1.35,10.66,3.7,4.81,2.2,0,0.49,0,0,0,1,0,0,10.54,0,7,0,0,0,0,0.68,0,0,0,0,0,2.4,0,4.81,2.68,0.64,441.95,409.34,6.46,0.4,0,129.83,1.4,0,6.56,0.61,0.13,0,0,0,4.83,4.5,0,0,0.46,0,0.56,0,3.32,0,28.05,0,0,0,48.2,0.46,0,147.58,-0.06,1.16,0,1.62,25.85,1.15,0,0.6,0,0.83,0,0.01,-9.74,0,2000006.92,0,-23.06,0,0,0,0,2,0.27,0,0,0,10.52,0,3.72,0,16.61,0.99,0,0,0,1.78,2.5,28.05,0,0,1.55,7.43,1.19,10.93,0.49,0,2.79,0,0,3.82,0,0,0,2.32,3.32,1.53,2.74,0,0,0,0,0,0,4.81,1.11,0,0,0.39,15,0,10.28,0.89,0,0,0.11,0.3,0,0,0.31,0,7.25,2,0,0,0,0,-0.32,0,0.87,0,9.62,0,8.36,727.42,0,1.1,418.51,0,0,0,0,0,1,0,0,0.38,0,0,0,16.47,0,0,0,0,0,0,0,0,0,0,0,1.03,0,0,0,0.68,0,0.91,25,0,0,0,30,0,0,0,0.83,0,4.83,0.48,0,0,0,0,-18.12,0,1.28,0,0.16,0,0,0,0,0,0,2.92,0,2.07,1,3.8,0,0,0,0,0,1.15,0.17,0,5,0,0,0,0,0,0,0,0,0,-0.29,0,1.24,1.9,0,-17.82,0,12,77.41,2.55,0.41,0,1.61,0,0,0,0,0,0,0,0,2000006.92,4.83,0,0,1,1.94,0.44,2806,0,0.04,0,0,0.71,0,0,0.03,-0.29,0,0,0,0.34,3.29,0,0.18,0,0,15.86,1.17,0,1.32,0,0,1.15,0,182.97,0,4.91,0.94,1.03,18.9,7.07,0,0,0.48,0,0.13,0.6,0,0.17,0,1.51,0,0,0,1.59,0,0,-8.36,2.55,0.12,31.08,0,1.12,0,-0.03,1.62,0,0,0,7.25,1,0,1.16,0,74.9,5.09,0,0,357.25,7.31,0,0,0,0,1.54,0,-18.37,6.57,0,0,0.07,0,0.47,0.72,226.37,5.1,0,0,3.34,6.56,0,4.62,0,1.25,1552.71,0,217.59,0,0,0,7.48,0,15.9,0,0,9.62,0.62,0.25,0,0,0,0,1.86,0.48,0,2.13,0,0,0.02,0.72,0,0,1.52,0,0.99,1.15,9.62,0,0,0,0,0,4.39,1.88,1.62,-0.03,3.29,0,0.79,0,1.14,0,0,2.89,0,0,1.14,1.16,0.44,-17.82,9.5,0,0,0,0,0,0,0,0,0,0,1.45,0,0,0,0,0.38,0,0,0,0.5,0.17,0,0.69,9.09,0,0,0,0,0.52,0,2.59,0.61,0,0,0,0,0,-0.32,0,0,0,0,1.59,0,5.08,0,0,0,0,0,0,1.46,0,0.97,0,0,3.4,0,1294.42,0.11,0,-0.32,15.86,0,9.62,0,0,6,0,0,0,0,0,0.82,0,0,110.16,0.49,2.96,0,1.47,0,-17.82,0,0.14,0,0,24.05,-0.02,0.25,0,9.62,0,0,0.47,-0.44,0,0,3.76,0.05,2.2,0,0,0,7.11,0,0,9.62,0,0,0,0,0,0,0,0,0,0,19.23,0,0,2.06,14,0,0,0,0.71,3.02,0,164.84,0,0,4.18,2.13,0,0,0,0,0.34,0,2.79,0.96,1.77,72.18,0,3,0,0,0,0,0,-0.14,7.43,0.2,0,0.82,0,15.64,0,126.03,0,0,0,0,0,0.05,0.15,0,2.4,0.67,0,1.23,0.42,2.06,1.47,0,0,0.04,1,0,0,0,0,0,0.46,0,0,0,5,0.44,0,3.46,0.07,172.69,1.27,0.4,8.02,-155.08,0,1.21,0.39,0,2.43,266,1.22,12.2,0.03,0,2.3,0,158.5,0 +UMLKV0119,L,DICYCLOPENTADIENE,C10H12,Cyclic olefin with a single C=C double bond within the otherwise saturated ring,bicyclic compounds,77-73-6,6492,C1C=CC2C1C3CC2C=C3,0.8146,0,0.83,0.45,-1.33,3.25,0,0.07,1,0,0,0.25,0,0,0,0,-0.1,0.83,0,0,0,0.07,0,0.41,0.45,0,0,0.61,0.29,-3.46,0.26,0,0,0,0.31,2.03,0,0,0,28.24,-6.42,92.06,0.01,324.87,4,0,0,0,1.08,2.24,0,0,0,0,1.8,28.24,0.45,0,0.57,0,47.72,27,0,0,0,1,3.45,0.17,138.13,0,0.37,0,6.28,0.59,0,1.95,0,0,0,0,0.96,0.1,0.86,1.45,0,0,1.12,0,0,2.48,0,0,2.7,141.91,0,0,0,1.02,0,0,21.76,0,0,0,0.63,15.27,94.11,0,0.32,240.96,0.83,0,0,0,10.76,0,0,0,19.07,0,3.88,0.03,7.09,0,0,269.13,0,3.65,9.54,0,6,0,0,0,4,0,0,0.05,-0.1,4.28,0,0,-1.36,6,0,-3.46,2,0.1,10,0.93,-986.1,0,0,3,7.87,0,10,0,0.54,0.25,0,209.46,0,0,2.64,8.72,0,0.58,0,84,5.41,11.15,0,0,1.65,0.97,2.38,0.64,0,0.6,0,0,0,0.45,0,165.18,156.03,0,-0.26,1.39,0.02,0,0,0,0,-5.5,0,0,0,0.85,0,0,0.96,1.21,0,0.54,0.66,0,0,0,0.05,0,0,22,139.96,0,11.64,39.11,0,8,0.25,0,1.25,0,6.21,0,0,0,0,54.12,0,0,0,5.1,0,184.92,0.14,0.05,0.01,3.39,0,39.11,0,0,0.41,0,6.32,4.77,0,36.75,2.56,0,0.84,1.04,42.35,2.05,0,6.69,0,1.6,0,0.85,0,16.34,0,4.19,3.99,0,0,-264.2,4,2.25,0,0,383.6,0,0,0.4,0,6.55,0,1.42,0,140.09,0,3.12,19.08,5.83,0.55,1.74,1.69,0,0.02,0,0.81,0,4.3,0,0,0,0,1.46,0,0,4796.15,87.35,438.54,0.73,82.27,0,0,0,0,0,0,0,0,1.78,1.85,36.14,20.48,2.43,7.26,0,0,0,1.21,0,0,14.79,0,0,28.24,12.89,0,0,0,0,451.35,0.88,0.05,10.19,0,0.01,7.23,0.03,0,2,0,0,1,7.09,0,5.41,0,39.11,0,0,0,0,5.58,0,0,29.9,0,2.51,1.79,1.2,0,-0.4,0,0.4,0,0.56,0,2.71,11.94,0,0.03,0,2.12,0,0,0.92,0,21.2,0,0,0,1,0,0,2.01,3.91,0,0,0,3.85,0,0,0,-530.29,0,4.94,0.12,0,227.04,0,9.02,0,0,1.21,0.03,-4.41,0.6,4.57,3.48,0,0.1,0,0.92,19.94,0,3.59,10,6.36,0,1294.42,0,0,0.03,0,0,0,325.6,26.59,0,-0.26,0,-0.02,0,0.57,0.1,0,1.12,0.66,1.98,0,0,3,28.24,0,0,0,0,0,0,0,0,400.46,0,0,39,0,0.41,132.09,0.73,0,0,3.74,0,40.93,9.02,0,0,0,0,0,0,0.03,0,0,9.9,161.54,0,0,0,0,1979.5,0,5.36,0,0.44,0,3.91,3.31,0,0,0.36,1.47,0.58,3.33,0.22,0,7,60,1.78,1.53,9.02,1.4,0,0,0,0.23,0,0.27,0,7.25,1.63,2.63,2.23,19.07,3,1.07,0,0.52,0.52,-1.23,0.16,0.13,0,0,0.43,0,0,0,0,2.07,0.21,-1.18,0,0,0,0.89,0,-0.02,0,0,0,0,0,0,3.8,0,660.36,19.07,0.03,2.15,3.92,9666.18,0,0.24,-0.28,0,0,2.79,0,0.09,0,0.34,0.49,0,174.7,6.89,0,39.17,0,0,0,0,3.35,0,0,0.24,0,0,-0.04,0.33,9.18,0,0,0,0,4608.17,2.43,0,0,8.41,37.24,-0.21,0,0,7.78,4.23,1,0,0,0,0.37,0,5.02,1.95,0,0,0,19.99,0,0,3.91,0,0,81.64,3486.96,28.69,0,0,0.32,4.89,4.11,0.61,7.81,1.1,0,0,89.67,2.29,1,8.75,0,0.08,0,0.11,4.45,4.93,102.36,0,0,0.37,0,0,1.12,0,0.04,0.44,0.03,0,0,0.88,0,0,0.03,1.33,27.8,34.05,3.25,4.42,3.94,4.82,0,181.23,0.62,0,0,4.39,0,54.12,2937.78,0,0,0,9.63,0,0.6,0,1.26,0,9.02,3.25,3.14,0,0,0,1.36,1.24,0,0,0.11,1.61,0,0,1.28,19.94,0,0,9.02,0,0,0,2.7,0.14,4.8,0,0.7,0.35,0,9.34,0,11.47,25,0.01,-0.03,0,0,0,3.58,0,13.25,0,10810.9,0,0,102.33,0.44,0,0,0,0,0.27,6,0.04,0.1,-0.2,6.72,3.82,0.28,0,4,0.33,0,0,0.04,54.12,0,26.5,0.36,0,0,0,4.02,0.82,0,0.33,0,0,0,69.06,5.41,6.93,0,0.54,10,3.87,0,0,0,3.11,0.1,1.36,3.89,0.78,6.97,1.86,2.44,2,0,0,1.14,0.44,0,0,0.1,3.91,3,54.12,1.12,4.95,3.3,0,0,9.49,0,0,0,19.99,3.46,0,4.15,4.08,0,0,0,0,0,0.21,0,2.65,5.92,0,0.42,0,0,0,2.57,3.99,0,0.18,165.14,-0.13,1387.17,0,1.32,0.24,0,0.38,0,0,6.38,0,0,0,25.01,46.51,0,0.05,0,39.11,0,0,2.61,1.54,-0.34,1.52,0,0,0,0,2.41,0,5.52,0,1078.16,0,0.5,0,0.05,0,0,25.6,0,0.88,1.46,35,0,3.91,0.41,0.45,0.47,1.2,4.95,-0.1,0,5.63,20.35,19.07,19.07,4,0,0,0,0,3.22,9.02,-25.74,29.82,0.7,2.79,0,1.43,2.59,114.82,0.55,0.22,1.06,1,0,0,3.37,0,0,1.07,66.13,0,55.82,7.09,0,1.02,12.5,0,2.33,0,7.52,0,40,0.1,0,0,0.83,0,0,0,10.55,0.41,0,39.11,0,1.01,1.66,5.41,0,0.02,0.05,0,-0.06,0.01,0.01,7.51,3.11,0,52.9,335.04,0,0,10898.1,0.84,24,1.48,0,5.83,0,0.24,0,0,0.02,0,0,0,0,0,0,3.61,0,0.44,0,0,5.48,4,0.14,0.96,-3.83,0.33,0,0,3.53,0,5.41,0,0,0.03,2.65,0.83,0,0.18,11.8,0,0.25,3.99,-0.26,0,55.08,1.02,0,0,15.04,0,0,0.75,0,0,0,0,0,0,0,74.42,0,0,0,0,0,0,0.96,5.12,0,844.26,0,-4,0,0,7.78,1.8,0,0,5.78,3.32,0.18,4.35,49.67,0,21.46,0.6,1876.45,0,0,0,2.09,0.96,0,0.26,0.66,0,0.4,0,0.03,1.84,0,0,0,-3.46,5.9,0.11,6939.57,0.44,1.09,0,0.81,0,0,0,0,0,0,3,-0.1,0,22,0,39.11,0,475.26,0.29,13.81,2.58,14.17,49.35,0,0,0,3.47,0,0,-0.03,-0.02,3.7,0,0.33,0.74,0,1.8,0,3.91,9.7,0,0,7.43,4,0.1,0,4.27,-0.02,0,0.93,1.07,0,0,80.68,0,0.01,0,0,0,0,0,0.83,54,0,-0.1,0,0.6,2.1,1.8,0,0,5,0,0,0,46.83,1.88,2.67,3.06,1.43,0.15,0,10,1.87,0,0.85,1.2,4,0,47.03,0.6,0,22,0,0,3.85,651.07,0.2,0,0,-2.96,0.62,0,0,0.22,0.94,0.29,39.61,0,1.69,0.98,0,3.73,-0.1,0,0,175.1,175.9,3.97,0,0.89,0.46,0,0.88,0,0,1.37,0,3.24,0.58,380.29,0,0,0,133.96,0,0,1.2,0,0,0,16.95,0,0,1.51,40.02,0.52,0,0,0.83,0.13,1.23,1227.97,18.35,30.02,0,0,55.03,488.96,2,0,1.16,0,3.99,0,0,0,4.49,0,5.41,19.07,0.03,1.01,0,0.96,0,0,0,19.69,0,1.5,21.33,3.95,19.07,2.26,0,0.56,0,0,0,1.03,0,1.05,51.07,0,84.83,7.91,0,0,0,0.95,0.83,0,0,31.08,0.03,3.43,0,19.07,3.49,0.61,531.1,347.76,8.7,0.36,0,348.46,1.54,0,13.12,1.51,0.12,0,0,0,19.07,13.8,72.04,0,0.25,0,0.54,0,4.32,0,76.6,0,0,0,61.2,0.43,0,144.57,-0.03,1.37,0,1.12,97.98,1.02,0,9.11,0,0.03,0.86,0.09,-7.69,0,54.12,0,-8.95,0,0,0,0,2,0.45,0,0,0,51,0,3.94,0,33.22,9.39,0,0,0,6.44,6,92.11,0,0,1.69,28.24,1.4,21.87,0.57,0,5.51,0,0,11.93,2.37,0,0,4.51,3.69,3.24,5.49,0,0,0,0,0,0,19.07,1.06,1.5,1.13,2.03,98,0,20.56,2.56,0,0,6.37,5.83,0,0,1.33,0,3.99,2,0,0.01,0,0,-0.26,0,11,0,39.11,0,9.7,1454.83,0,0.8,894.17,0,0,0,0,0,3,0,0,0.27,0,0,0,82.89,192.91,0,0,0,-0.85,0,0,0.07,0,0,0,0.06,0,0,0,0.36,0.01,0.27,256,0,0.03,0,111.42,0,0,0,0.03,0,19.07,0.23,0,0,0,0,-14.29,0,2.91,0,0.34,29.09,171.29,0,0,0,1.68,9.27,0,3.72,0.96,4.03,0,0,0,-3.02,0,2.79,0.39,0,18,0,0,0,0,0,0,0,0.8,0,-0.19,1,1.3,2.34,0,-3.46,4.24,39.88,139.17,3.5,7.79,0,1.51,0,0,0,0,1874.18,0,1,0,54.12,19.07,0,0,1,1.13,2.07,6459.04,0,0.05,0,0,0.66,0.15,0,1.26,-0.1,0,0,0,1.07,5.66,0,0.1,0,0.83,23.41,1.12,0,4.01,0.1,0,1.38,0,53.4,0,5.06,1,2.25,27.81,6.14,0,0,0.48,0,0.13,0.2,0,0.02,0,1.51,0,0,0,2.51,5.54,0,-23.95,3.97,0.16,104.78,0,0.98,0,-0.01,1.12,0.02,0,0,3.99,4,0,1.2,0,18.57,23.66,0,0,773.27,7.33,0,0,0,0,1.71,0,-2.24,9.56,0,0,4.01,0,1.45,3.39,294.36,23.66,0,1.78,5.72,19.55,0,6.14,0,4.35,3359,0,5763.09,0,0,0,9.63,0,16.44,-0.26,0,39.11,1.11,0.39,0.08,0.09,0,0,3.97,0.49,0,2.44,0.03,0,0.89,0.82,0,0,1.43,0,0.99,1.53,39.11,0,0,0.07,1.79,0,5.94,1.95,3.23,-0.03,5.68,0,1.73,0,2.82,0,0,5.7,0.05,0,0.92,1.2,0.44,-3.46,16.33,0,0,0,0,0,0,0,0,0.01,0,1.64,0,0,0,1,1.3,0.09,0,0,0.49,0.41,7.11,0.91,9.54,0.06,0,0,0.02,0.88,0,2.86,0.57,0,0,0.02,0,0,-0.13,0,0,0.22,0,0.5,0,6.86,0.19,0,0,0,0,0,0.46,0,0.97,0,0.3,2.75,0,9084.98,0.19,66.93,-0.26,25.28,39,39.11,0,1.81,12,0,0,0,0,3.71,2.19,0,217.59,145.49,0.6,5.23,0,2.55,0,-3.46,0,1,0,0,53.35,-0.02,0.16,0.58,39.11,0,0,0.24,-0.35,0,0,4,0.88,2.62,0,0,0,1049.4,0.83,0.41,39.11,0,0,0,0,0,0,0,0,0,0,63.63,0,0,2.38,69.06,0,0,0,0.71,6.03,-3.86,156.68,2.66,0,3.97,2.44,0,0,0,0,1.31,0,4.94,2.55,4.59,78.19,0.33,2,0.21,0,0,0,0,-0.07,28.24,1.54,0,0.21,0,27.47,0.05,167.65,40,0,0,0,0,0.03,0.16,0,3.99,0.67,0,3.94,0.29,2.38,2.71,0,0,0.17,0.96,0,0,0,0,1.41,0.26,0,0,0,12,0.36,0,3.98,1.12,178.67,1.13,2.05,28.69,-142.08,0,0.15,2.97,0,5.13,457.61,1.12,12.2,3.21,0.88,3.14,5.77,158.5,0 +UMLKV0120,L,ALPHA-PINENE,C10H16,Cyclic olefin with a single C=C double bond within the otherwise saturated ring,Cycloalkenes,80-56-8,6654,CC1=CCC2CC1C2(C)C,1.2793,0,0.76,0.44,-0.81,2.07,0,0.17,0,0,0,0.27,0,0,0,0,0.14,0.63,0.64,0,0,0.14,0,0.41,0.46,0,0,1.41,0.32,-3.34,0.27,0,0,0,0.39,2.33,0,0,0,27.46,9.67,91.13,-0.05,329.68,1,0,0,0,1.01,2.92,0,0,0,0,2.09,27.46,0.44,0,0.5,0,74.02,25,0,0,0,0,3.32,0.27,95.04,0,0.31,0,5.87,0.85,0,1.42,0,0,0,0,1.2,0.76,1.12,1.79,0,0,0.98,0,0,-22.97,0,0,2.9,151.22,0,0,0,1.02,0,0,22.23,0,0,0,1.13,17.78,93.95,0,0.07,281.23,0.76,0,0,0,12.14,0,1.65,0,19.72,0,4.14,-0.21,7.15,0,0,240.54,0,3.23,10.08,0,3,0,0,9.47317E-319,1,0,0,0.02,-0.12,3.61,0,0,1.24,5.24,0,-3.34,1,0.44,10,0.93,-1182.92,0,2.08,2,0,0,10,0,0.5,0.27,0,182.02,0,2.42,2.05,11.71,0,0.24,0,74,14.59,10.84,0,0,1.49,1.26,2.5,1.22,0,0.55,0,0,0,0.27,0,164.16,182.9,0,-0.32,1.34,0.01,0,0,0,0,7.66,0,3,0,1.16,0,0,0.77,1.42,0,0.46,0.93,0,0,0,-0.27,0,0,26,142.4,0,15.79,39.92,0,6.5,0.25,1,1.13,0,5.4,0,0,0,0,145.94,0,0,0,4.9,0,184.92,-0.02,0.02,2.3,3.13,0,39.92,0,0,0.61,0,7.95,7.4,0,38.71,2.56,0,1.1,1.5,44.54,1.53,0,6.8,0,1.36,0,0.88,0,11.77,0,3.69,4.98,0,0,398.3,1,2.38,0,0,600.66,0,0,0.3,0,7.35,0,1.78,0,163.21,0,3.56,15.41,5.3,0.76,1.61,1.99,0,-0.01,0,0.91,0,4.29,0,7.8033E-320,0,0,1.47,0,0,11071.65,95.95,396.04,0.7,77.35,0,0,0,0,0,0,0,0,1.78,6.02,35.13,44.51,3.77,7.16,0,0,0,1.07,0,0,16.39,0,0,27.46,5.85,0,0,0,0,462.63,1.11,0.05,14.15,0,0.17,6.58,0.04,0,2,0,0,0,17.49,0,14.59,0,39.92,0,0,0,0,3.16,0,0,29.03,0,2.56,1.15,1.35,0,-0.45,0,0.31,0,0.42,0,2.56,25.39,0,0.04,0,1.99,0,0,1.41,0,19.92,0,0,0,1.18,0,0,2.13,3.99,0,0,0,4.49,0,0,0,-636.13,0,4.59,0.12,0,192.05,0,7.71,0,0,0.94,0.04,-5.29,0.54,4.63,3.69,0,0.06,0,0.92,20.9,0,7.27,10,6.2,0,4992.78,0,0,0.04,0,0,0,899.18,21.82,0,-0.32,0,0.03,0,0.5,0.05,0,0.98,0.54,1,0,0,1,27.46,0,0,0,0,0,0,0,0,422.36,0,0,28,0,0.27,136.13,0.89,0,0,4.89,0,43.48,7.69,0,0,0,0,0.17,0,0.63,0,0,10.25,331.21,0,0,0,0,2464.7,0,10.67,0,0.35,0,3.99,3.12,0,0,0.25,1.81,0.47,3.17,0.26,0,27,58,2.07,4.59,7.7,1.24,0,0,0,0.12,0,0.25,0,15.98,1.66,2.69,2.46,19.72,3,1.01,0,1.13,1.32,-1.8,0.13,0.32,0,0,1.06,0,0,0,0.94,2.03,0.2,1.78,0,0,0,0.77,0,0,0,0,0,0,0,0,5.37,0,745.02,19.72,0.04,2.33,3.9,11261.75,0,0.27,-0.15,0,0,2.98,0,0.76,0,0.25,1.01,0,263.23,6.87,0,35.59,0,0,0,0,3.2,0,0,0.38,0,0,0.29,0.33,8.8,0,0,0,0,4732.51,2.37,0,0,10.96,35.69,-0.17,0,0,6.78,3.89,-5.91,0,0,0,0.24,0,4.98,2.07,0,0,0,17.78,0,0,3.99,0.02,0,63.07,4226.63,28.84,0,0,0.29,8.21,4.08,0.51,8.22,0.84,0,0,88.86,1.6,1,18.82,0,0.09,0,-0.1,2.7,18.01,121.11,0,0,0.65,0,0,0.98,0,0.03,0.43,-0.21,0,0,1.11,0,0,0.01,2.22,26.56,31.53,3.27,3.66,3.92,5.49,0.43,164.65,0.52,0,0,1.61,0,145.94,2622.08,0,0,0,9.67,0,0.71,0,1.17,0,7.7,3.26,6.41,0,0,0,1.34,0.94,0,0,1.52,1.77,0,0,1.62,20.9,0,0,7.69,0,0,0,2.46,0.14,4.53,0,0.7,0.25,0,13.11,0,11.54,2,-0.05,-0.02,0,0,0,6.52,0.01,14.33,0,10477.55,3.8662E-319,0,-945.8,0.44,3,0,0,0,0.25,6,0.13,0.03,0.17,6.72,1.92,0.23,0,2,0.29,0,0,0.05,145.94,0,22.75,0.39,0,0,0,3.06,0.74,0,0.29,0,0,0,47.52,14.59,6.22,0,0.45,13,4.3,1,0,0,9.78,0.29,1.29,4.23,0.79,6.98,-11,2.43,2,0,0.27,2.72,0.43,0,0,0.06,3.99,0,145.94,0.98,4.62,2.04,0,0,13.29,0,0,0,28.43,3.74,0,4.13,3.66,0,0,0,0,0,0.25,0,2.79,5.38,0,0.35,0,0.17,0,2.64,4.98,0,1.09,197.71,0.19,1273.73,0,2.29,0.48,0,1.75,0,0,6.79,0,0,0,17.91,33.3,0,0.02,0,39.92,0,0,4.74,1.51,-0.34,1.86,0,0,0,0,2.7,0,14.25,0,979.51,0,0.5,0,-0.35,4.11,0,28.27,0,1.11,4.02,10,0,3.99,0.42,0.44,0.82,1.41,4.62,0.14,0,6.69,23.8,19.72,19.72,2,0,0,0,0,3.14,7.69,-20.86,33.64,0.7,2.91,0,1.77,2.36,97.67,0.51,0.2,1.33,1.45,0,0,3.22,0,0,2.29,56.11,0,53.28,7.03,0,1.47,9.6,0,3.62,0,10.98,0,22,0.06,0,0,0.63,0,0,0,10.59,0.61,0,39.92,0,1,1.96,14.59,0,0.04,0.02,0,-0.08,0,-0.1,7.6,12,0,81.4,291.29,0,0,9986.61,0.77,27,1.68,0,5.3,0,0.58,0,0,0.09,0,0,0,0,0,0,3.43,0,0.55,0,0,7.9,2,0.08,0.53,-2.17,0.24,0,0,2.17,0,14.59,0,0,0.03,4.94,0.76,0,0.18,11.89,2.29,0.24,4.98,-0.32,0,358.63,0.76,0,0,19.03,0,0,1.17,0,0,0,0,0,0.01,0,53.28,0,0,0,0,0,0,1.2,10.8,0,791.82,0,-4.5,0,0,7.79,2.12,0,0,0,3.36,-1.29,3.56,54.89,0,30.35,0.55,1780.62,0,0,0,2.63,1.2,0,0.68,1.06,0,0.4,0,-0.21,2.13,0,0,0.3,-3.34,6.73,0,7890.87,0.45,5.3,0,0.79,0,0,0,0,0,1.69504E-319,1.7,0.14,0,26,0,39.92,0,468.34,0.25,9.5,1.76,19.44,56.14,0,0,0,3.74,0,0,-0.06,-0.03,7.57,0,0.42,0.77,0,1.58,0,3.99,4.08,0,0,13.13,4,0.06,0.14,3.93,-0.01,0.12,0.92,1.53,0,0,65.02,0,0.01,0.03,0,0,0,0,0.76,31,0,0.14,0,0.8,2.26,1.71,0,0.01,5,0,0,0,48.49,1.52,2.82,3.1,0.45,0.12,0,0,1.71,0,0.8,1.41,1,0,181.4,0.38,0,26,0,1,4.3,618.13,1.33,0,0,4.12,0.35,0,0,0.27,0.79,0.85,44.4,0,1.87,1.01,0,13.54,0.14,0,0,483.55,196.83,14.45,0,0.79,2.73,0,1.11,0,0,0.91,0,4.32,0.54,338.07,0,0,0,85.26,0,0,1.41,0,0,0,17.78,0,0,1.41,28.65,0.49,0,0,0.63,0.15,5.84,1385.4,21.41,28.65,0,0,-508.62,493.42,2,0,1.49,0,4.98,0,0,0,3.04,0,14.59,19.72,0.09,0.54,0,0.95,0,0.64,0,28.01,0,1.29,25.1,3.93,19.72,2.21,0,0.5,0,0,0,1.27,0,0.34,49.22,0,130,21.84,0,0,0,0.93,0.76,0,0,31.08,0.04,0,0,19.72,3.38,0.72,461.01,371.24,8.72,0.68,0,372.49,1.34,0,17.49,1.4,0.07,0,0,7.49E-321,19.72,19.69,45.85,3,0.27,0,0.46,0,4.32,0,95.95,0,1,0,50.42,0.28,0,151.75,0.02,1.3,0,0.25,117.4,1.29,0,18.63,0,-0.21,0.94,0.13,-9.22,0,145.94,0,-7.74,0,0,0,0,1,0.75,0,0,0,49.02,0,3.88,0,35,20.17,0,0,0,9.27,5.5,95.95,2.38,0,1.54,27.46,1.33,24.99,0.5,0,35.86,0,0,16.84,4.3,0,0,5.08,3.6,4.3,6.19,0,0,0,0,0,0,19.72,1.37,3.5,0.81,1.17,102,0,24.08,2.29,0,0,7.94,8.95,0,0,1.13,0,4.98,1,0,0.01,0,0,-0.32,0,14.92,0,39.92,1.06323E-318,2.43,1458.9,0,0.65,842.77,0,0,0,0,2.94,0,1,0,-0.01,0,0,0,93.26,439.56,0,0,0,-1.47,0,0,0.06,0,0,0,0.18,0,0,0,0.52,0,1.01,156,0,0.04,0,121.89,0,0,0,-0.21,0,19.72,0.27,0,0,0,0,-17.14,0,2.83,0,0.23,24.38,172.99,0,0,0,3.39,13.03,0,4.18,1.2,4.01,0,0,0,-2.96,0,2.65,0.4,0,18,0,0,0,0,0,0,0,0.71,0,0.02,2,1.27,1.18,0,-3.34,1.65,42.92,154.17,3.32,14.22,0,1.85,0,0,0,1.55062E-318,3997.03,0,0,0,145.94,19.72,1.65,0,1,1.1,6.59,6494.47,0,0.04,0,0,0.74,0.59,1.65,1.02,-0.2,0,0,0,0.85,6.47,0,0.11,0,0.63,22.75,-0.2,0,5.88,0.06,0,1.31,0,45,0,5.57,1.69,2.66,26.12,1.65,0.15,0,0.45,0,0.15,0.1,0,0,0,1.35,0.02,0,0.01,2.84,11.81,0,-28.73,3.69,0.16,99.62,0,1.3,0,-0.01,0.25,0.02,0,0,4.98,3,0,1.41,0,16.71,24.41,0,0,682.42,7.29,0,0,0,0,1.49,0,-5.35,9.82,0,0,4.66,0,1.3,3.13,326.23,24.41,0,3.26,6.53,27.83,0,6.39,0,4.2,3844.7,0,8567.05,0,0,0,9.45,0,15.9,-0.07,0,39.92,1.26,0.41,0.06,0.15,0,0,3.72,0.31,0,2.43,0.03,0,3.58,0.73,0,0,1.77,0,0.96,1.35,39.92,0,0,0.07,8.11,0,5.92,1.8,3.25,0.04,6.49,0,2.02,0,2.81,0,0,5.86,0.05,0,0.64,1.41,0.45,-3.34,16.58,0,0,0,0,0,0,0,0,0.01,0,1.37,0,0,0,2,0.87,0.08,0,0,0.49,0.41,27.43,0.75,9.31,0.02,0,0,0.02,0.55,0,3.08,0.49,0,0,0.18,0,0,-0.19,0,0,0.38,0,0.23,0,6.84,0.65,0,0,0,0,0,-4.23,0,0.97,0,1.12,2.63,0,14117.93,0.16,62.45,-0.32,22.75,86,39.92,0,1.29,16,0,0,0,0,0,2.41,0,839.26,124.83,0.52,6.58,0,7.93,0,-3.34,0,1.45,0,0,61.61,-0.02,0.17,1.73,39.92,0,0,0.27,-0.42,0,0.1,3.98,1.03,2.75,7.13,0,0,1324.9,0.63,0.67,39.92,1.31,0,0,0,0,0,0,0,0,0,61.98,0,0,2.43,47.52,0,0,0,0.71,7.15,-1.71,151.85,0.83,0,3.79,2.43,1,0,0,0,1.25,0,6.22,2.61,4.92,65.95,0.29,1,0.15,0,0,0,0,-0.06,27.46,5.28,0,0.38,0,19.14,0.02,172.08,30,0,0,0,0,0.01,0.18,0,4.29,0.63,0.12,4.08,0.25,1.65,2.81,0,0,0.21,1.2,0,0,0,0,2.97,0.27,0,0,0,11,0.25,0,3.51,1.56,178.23,0.66,2.18,35.72,214.19,0.64,0.32,2.54,0,13.42,524.8,0.98,12.11,3.23,1.11,3.09,5.18,162.56,0 +UMLKV0121,L,BETA-PINENE,C10H16,Cyclic olefin with a single C=C double bond within the otherwise saturated ring,Olefins,127-91-3,14896,CC1(C2CCC(=C)C1C2)C,1.4751,0,0.77,0.53,-1.46,2.07,0,0.2,0,0,0,0.29,0,0,0,0,0.11,0.63,0.61,0,0,0.14,0,0.49,0.49,0,0,1.41,0.35,-3.67,0.27,0,0,0,0.39,2.28,0,0,0,27.63,7.57,91.13,-0.04,329.92,1,0,0,0,1.08,2.92,0,0,0,0,2.09,27.63,0.44,0,0.48,0,79.85,25,0,0,0,0,3.32,0.3,95.04,0,0.8,0,6.07,0.81,0,1.19,0,0,0,0,1.2,0.76,1.18,1.84,0,4.13,1.02,0,0,-20.06,0,0,2.97,156.41,0,0,0,1.02,0,0,22.07,0,0,0,0.77,17.66,94.7,0,0.02,266.84,0.77,0,0,0,12.14,0,1.52,0,19.88,0,4.1,-0.18,7.14,0,0,240.54,0,3.15,10.08,0,3,0,0,0,0,0,0,0.01,-0.12,3.64,0,0,1.17,5.24,0,-3.67,1,0.44,10,0.93,-1169.6,0,2.08,2,0,0,10,0,0.51,0.29,0,182.02,0,2.4,2.05,11.27,0,0.28,0,74,15.84,10.84,0,0,1.49,1.29,2.38,1.25,0,0.55,0,0,0,0.27,0,164.77,182.9,0,-0.3,1.42,0.01,0,0,0,0,5.99,0,2,0,1.19,0,0,0.77,1.42,0,0.48,0.96,0,0,0,-0.23,0,0,26,142.4,0,15.2,40.89,0,6.5,0.25,1,1.19,0,5.23,0,0,0,0,158.42,0,0,0,5.91,0,184.92,0,0.01,1.88,3.85,0,40.89,0.32,0,0.64,0,7.98,7.98,0,38.71,2.56,1,1.06,1.54,43.32,0.62,0,6.8,0,1.19,0,0.85,0,13.69,0,3.72,5.07,0,0,311.71,0,2.24,0,0,606.98,0,0,0.3,0,7.35,0,1.79,0,158.87,0,5.55,15.11,5.09,0.76,1.61,1.98,0,-0.02,0,0.88,0,4.3,0,0,0,0,1.44,0,0,10548.69,96.7,382.44,0.7,78.02,0,0,0,0,0,0,0,0,1.78,7.26,39.47,42.51,3.76,7.17,0,0,0,1.13,0,0,16.39,0,0,27.63,5.85,0,0,0,0,452.28,1.07,0.05,13.07,0,0.02,6.44,0.03,0,3,0,0,0,17.89,0,15.84,0,40.89,0,0,0,0,3.16,0,0,29,0,2.61,1.15,1.32,0,-0.45,0,0.32,0,0.39,0,2.56,26.95,0,0.03,0,1.99,0,0,1.46,0,19.92,0,0,0,1.18,0,0,1.95,4.09,0,0,0,4.5,0,0,0.32,-628.97,0,4.47,0.11,0,193.66,0,7.62,0,0,0.97,0.03,-5.23,0.52,4.63,3.57,0,0.06,0,0.87,20.9,0,9.71,10,6.2,0,4807.86,0,0,0.03,0,0,0,865.87,21.85,0,-0.3,0,0.03,0,0.48,0.05,0,1.02,0.52,3.91,0,0,1,27.63,0,0,0,0,0,0,0,0,397.72,0,0,28,0,0.25,136.13,0.78,0,0,4.89,0,43.48,7.61,0,0,0,0,0.17,0,0.63,0,0,10.25,317.07,0,0,0,0,2478.84,0,12.96,0,0.36,0,4.09,2.59,0,0,0.23,4.22,0.35,3.17,0.3,0,26,58,2.06,5.29,7.62,1.22,0,0,0,0.15,0,0.32,0,10.33,1.71,2.69,2.46,19.88,3,0.87,0,1.13,1.3,-1.82,0.31,0.32,0,0,1.06,0,0,0,0.94,2.07,0.2,1.39,0,0,0,0.77,0,0,0,0,0,0,0,0,5.16,0,745.02,19.88,0.03,2.33,3.89,11438.65,0,0.3,-0.13,0,0,3.01,0,0.19,0,0.22,0.98,0,266.69,6.87,0,34.2,0,0,0,0,3.2,0,0,0.38,0,0,0.29,0.33,8.8,0,0,0,0,4732.51,2.42,0,0,10.61,35.69,-0.19,0,0,5.81,3.61,-5.11,0,0,0,0.21,0,4.98,1.89,0,0,0,18.18,0,0,4.09,0,0,60.55,4226.63,28.84,0,0,0.29,8.7,4.08,1.31,8.22,0.87,0,0,88.86,1.49,1,20.82,0,0.09,0,-0.12,2.82,24.43,122.09,0,0,0.44,0,0,1.02,0,0.03,1.13,-0.18,0,0,1.07,0,0,0.01,2.22,26.3,30.76,3.03,3.43,3.9,5.28,0.3,158.23,0.5,0,0,1.61,0,158.42,2633.17,0,0,0,9.67,0,0.7,0,1.39,0,7.62,3.02,2.92,0,0,0,1.3,0.97,0,0,1.37,1.79,0,0,1.64,20.9,0,0,7.61,0,0,0,2.46,0.21,4.48,0,0.7,0.23,0,12.17,0,11.54,2,-0.06,-0.04,0,0,0,4.75,0.01,14.33,0,11000.51,0,0,-825.91,0.44,2,0,0,0,0,7,0.13,0.1,0.11,6.72,1.88,0.23,0,2,0.29,0,0,0.05,158.42,0,22.78,0.39,0,0,0,3.06,0.75,0,0.32,0,0,0,47.52,15.84,6.42,0,0.47,13,4.38,1,0,0,8.9,0.34,1.29,4.12,0.76,6.98,-9.49,4.13,2,0,0.18,2.79,1.13,0,0,0.06,4.09,0,158.42,1.02,4.62,2.13,0,0,12.3,0,0,0,26.25,3.78,0,4.13,3.53,0,0,0,0,0,0.25,-0.01,2.85,5.17,0,0.9,0,0.17,0,2.69,5.07,0,1.06,197.71,0.15,1273.79,0,1.58,0.47,0,1.75,0,0,6.53,0,0,0,17.91,33.3,0,0.01,0,40.89,0,0,3.42,1.57,-0.65,1.91,0,0,0,0,2.7,0,14.15,0,941.33,0,0.5,0,-0.29,4.11,0,28.27,0,1.07,3.87,10,0,4.09,0.42,0.44,0.78,1.38,4.62,0.11,0.32,6.69,23.8,19.88,19.88,2,0,0,0,0,3.14,7.61,-27.05,33.64,0.7,2.96,0,1.83,2.26,97.8,0.51,0.2,1.37,1.37,0,0,3.22,0,0,0.8,56.11,0,53.28,7.03,0,1.38,9.83,0,3.58,0,10.66,0,22,0.06,0,0,0.63,0,0,0,10.59,0.64,0,40.89,0,1.02,1.95,15.84,0,0.04,0.01,0,-0.07,0,-0.09,7.6,11.56,0,81.17,284.5,0,0,10070.26,0.77,27,1.71,0,5.09,0,0.43,0,0,0.09,0,0,0,0,0,0,3.37,0,0.55,0,0,7.46,2,0.08,0.6,-3.86,0.18,0,0,2.27,0,15.84,0,0,0.07,7.39,0.77,0,0.2,11.9,2.4,0.24,5.07,-0.3,0,358.63,0.81,0,0,18.91,0,0,1.11,0,0,0,0,0,0,0,39.96,0,0,0,0,0,0,1.2,6.59,0,772.17,0,-4.5,0,0,7.79,2.14,0,0,0,3.1,-1.68,3.72,55.97,0,27.95,0.55,1780.62,0,0,0,2.64,1.2,0,0.68,1.01,0,0.47,0,-0.18,2.12,0,0,0.3,-3.67,6.44,0,7859.07,0.48,2.34,0,0.86,0,0,0,0,0,0,1.7,0.11,0,26,0,40.89,0,468.3,0,9.5,1.7,18.32,59.19,0,0,0,3.74,0,0,-0.16,-0.03,8.14,0,0.44,0.74,0.01,1.69,0,4.09,5.65,0,0,11.02,4,0.06,0.14,3.94,-0.01,0.12,0.92,1.43,0,0,65.02,0,0.01,0.03,0,0,4.13,0,0.77,31,0,0.11,0,0.8,2.11,1.83,0,0,5,0,0,0,48.49,1.74,2.88,3.09,0.35,0.15,0,0,1.71,0,0.78,1.38,0,0,174.68,0.38,0,26,0,1,4.19,616.49,0.42,0,0,3.22,0.29,0,0,0.29,0.79,0.88,47.65,0,1.9,1.13,0,17.92,0.11,0,0,465.64,196.83,19.23,0,0.79,0.9,0,1.07,0,0,1.04,0,4.32,0.59,338.45,0,0,0,85.26,0,0,1.38,0,0,0,17.66,0,0,1.56,21.49,0.5,0,4.13,0.63,0.15,2.63,1385.4,20.62,28.65,0,0,-444.15,513.98,3,0,1.54,0,5.07,0,0,0,2.56,0,15.84,19.88,0.09,0.49,0,0.93,0,0.61,0,25.96,0,1.29,25.1,3.91,19.88,2.22,0,0.48,0,0,0,1.35,0,0.34,59.34,0,136.83,21.03,0,0,0,1.01,0.77,0,0,31.08,0.04,0,0,19.88,3.38,0.72,465.21,378.42,8.72,0.61,0,372.89,1.34,0,17.49,1.35,0.07,0,0,0,19.88,18.49,45.85,2,0.29,0,0.48,0,4.32,0,92.7,0,1,0,50.64,0.26,0,151.14,0.02,1.43,0,0,112.29,1.16,0,16.33,0,-0.18,0.99,0.14,-8.74,0,158.42,0,-10.24,0,0,0,0,1,0.69,0,0,0,59.08,0,3.87,0,35,22.08,0,0,0,8.69,5.5,96.7,2.38,0,1.54,27.63,1.46,24.99,0.49,0,35.86,0,0,15.92,3.1,0,0,4.91,3.67,4.27,6.19,0,0,0,0,0,0,19.88,1.43,3.5,0.81,1.12,102,0,24.08,2.15,0,0,5.63,9.34,0,0,1.09,0,5.07,1,0,0,0,0,-0.3,0,14.46,0,40.89,0,0,1458.9,0,0.65,841.03,0,0,0,0,2.94,0,1,0,-0.01,0,0,0,95.27,419.01,0,0,0,-2.47,0,0,0.14,0,0,0,0.25,0,0,0,0.57,0,0.98,156,0,0.03,0,129.1,0,0,0,-0.18,0,19.88,0.29,0,0,0,0,-16.24,0,2.63,0,0.25,23.83,172.93,0,0,0,1.49,12.06,0,4.22,1.2,4,0,0,0,-2.96,0,2.47,0.47,0,18,0,0,0,0,0,0,0,0.7,0,0.04,2,1.27,1.54,0,-3.67,1.65,42.92,154.17,3.4,12.06,0,1.9,0,0,0,0,3820.12,0,0,0,158.42,19.88,1.52,0,1,1.14,5.97,6494.47,0,0.05,0,0,0.74,0.58,1.52,1.04,-0.12,0,0,0,0.91,6.19,0,0.11,0,0.63,22.62,0.09,1,5.88,0.06,0,1.45,0,55.79,0,5.64,1.57,2.63,26.09,1.65,0.15,0,0.45,0,0.15,0.1,0,0,0,1.35,0.01,0,0,2.84,7.31,0,-28.4,3.72,0.16,97.87,0,1.13,0,-0.01,0.32,0.03,0,0,5.07,2,0,1.38,0,21.11,27.69,0,0,680.63,7.29,0,0,0,0,1.5,0,-5.35,9.81,0,0,3.2,0,1.27,3.85,322.63,27.69,0,3.26,6.25,25.73,0,6.39,0,4.2,3844.7,0,8514.48,0,0,0,9.44,0,15.97,-0.12,0,40.89,1.26,0.41,0.07,0.1,0,0,3.61,0.28,0,4.13,0.03,0,3.27,0.74,0,0,1.82,0,0.96,1.1,40.89,0,0,0.07,3.83,0,5.92,1.8,3,0.03,6.22,0,2.07,0,4.15,0,0,6.12,0.06,0,0.61,1.38,0.49,-3.67,17.08,0,0,0,0,0,0,0,0,0.01,0,1.42,0,0,0,2,0.58,0.13,1,0,0.53,0.41,26.42,0.76,9.32,0.02,0,0,0.03,0.54,0,3.09,0.51,0,0,0.08,0,0,-0.12,0,0,0.38,0,0.18,0,6.84,0.65,0,0,0,0,0,-3.69,0,0.97,0,0.16,2.67,0,14334.64,0.18,62.62,-0.3,22.78,86.67,40.89,0,0.97,16,0,0,0,0,0,2.41,0,808.18,125.48,0.5,6.61,0,9.87,0,-3.67,0,1.36,0,0,62.91,-0.02,0.17,1.93,40.89,0,0,0.29,-0.39,0,0.1,3.97,1.09,2.82,4.8,0,0,1314.82,0.63,0.69,40.89,1.31,0,0,0,0,0,0,0,0,0,61.98,0,0,0,47.52,0,0,0,0.71,6.98,-2.51,152.78,0.66,0,3.76,0,1,0,0,0,1.29,0,6.24,2.66,4.92,65.95,0.29,1,0.15,0,0,0,0,-0.07,27.63,4.74,0,0.43,0,20.64,0.01,183.46,30,0,0,0,0,0.01,0.2,0,4.29,0.63,0.12,4.13,0.32,1.52,2.86,0,0,0.25,1.2,0,0,0,0,2.93,0.3,0,0,0,11,0.23,0,3.54,1.61,178.33,0.54,2,34.43,167.63,0.61,0.17,2.61,0,13.21,507.92,1.02,12.1,1.98,1.07,3.04,5.2,162.56,0 +UMLKV0122,L,METHYLACETYLENE,C3H4,Alkene with triple bond between carbons,,74-99-7,6335,CC#C,0.2214,0,0,0.33,-3.27,-1.79,0,0,0,0,1,0.07,0,0,0,0,-0.05,0,0,0,0,0,0,0.29,0.29,0,0,0,0.11,-0.49,0.71,0,0,0,0,0.68,0,0,0,3.35,-0.56,33.9,0.18,337.27,0,0,0,0,0.35,0.72,0,0,0,0,1.56,3.35,0.41,0,0.85,0,3.87,0,0,0,0,0,2.48,0,5.46,0,0,0,4.38,2.15,0,1.67,0,0,0,0,1.17,0.96,0.04,0.23,0,0,0.88,0,0,3.01,0,0,0.49,35.61,0,0,0,0,0,0,24.85,0.64,0,0,0,1.97,0,0,3.38,6.19,0,0,0,0,1.91,0,0,0,1.84,0,1.94,0.75,7.12,0,0,217.66,0,0,4.17,0,0,0,0,0,0,0,0,0,-0.02,0,0,0,0.08,5.72,0,-0.49,0,0,3,0.93,-220.53,0,0,0,0,0,3,0,0.76,0.07,0,199.27,0,1.65,0,1.94,0,0,0,6,1.38,5.49,0,0,0.79,0,0.42,0.32,0,0.58,0,0,0,0,0,184.92,49.5,0,-1,0,-0.05,0,0,0,0,-2.87,0,1,0,0,0,0,0,0,0,0.53,0,0,0,0,1,1,0,5,144.35,0,0.18,3.67,0,3,0.5,0,0.27,0,2.4,0.06,0,0,0,4.14,0,0,0,1.71,0,0,0.55,0,1.98,1.19,0,3.67,0,0,0.35,0,2.3,1.29,0,11.28,1.79,0,0.27,1.56,13.27,0.01,0,6.75,0,2.18,0,0.51,0,18.95,0,0.92,0.43,0,0,-22.97,0,0.53,0,0,20.16,0,0,0,0,2.71,0,0.51,0,114.74,0,7.93,1.02,0,0,0.95,1.4,0,0.01,0,0.84,0,0.79,0,0,0,0,0,0,0,0,8.84,136.3,0,8.58,0,0,0,0,0,0,0,0,2,0.05,5.01,0,0,7.02,1,0,0,0.4,0,0,4.6,0,0,3.35,0,0,0,0,0,65.34,0,0,1.4,0,0,3.64,0.19,0,0,0,0,0,0.36,0,1.38,0,3.67,0,0,0,0,-12.25,0,0,13.7,0,0.08,0,1.11,0,0.33,0,0.32,0,0,0,1.61,0.49,0,0.19,0,1.64,0.06,0,1.62,0,4.91,0,0,0,0,0,0,0.86,1.22,0,0,0,0.29,0,0,0,-118.6,0,0,0.53,0,121.96,0,0.98,0,0,1.16,0.19,-0.99,0,2.2,2.13,0,-0.22,0,0,2.73,0,0.16,1,666666.67,0,0,0,0,0.19,0,0,0,0,0,0,-1,0,-0.01,0,0.86,0.27,0,0.88,0.96,24.64,0,0,0,3.35,0,0,0,0,2.25,0,0,0,65.34,0,0,0,0,0.83,40.03,0.85,0,0,0,0,13.86,0.98,0,0,0,0,0,0,1.21,0,0,4.85,0,0,0,0,0,48.43,0,0.2,0,0.38,0,1.22,15.09,0,0,0.79,0.03,0,2.15,0.11,0,0,6,1.53,0.05,0.98,0.4,0,0,0,0.37,0,0,0,0,2.83,0.35,0.4,2.11,1,1.08,0,0.45,0,-5.39,0,0.25,0,0,0.54,0,0,0,0.5,4.17,0.33,-0.1,0,0,3,0.31,0,-0.02,0,0,0,0,0,0,0.14,0,207.54,2.11,0.19,0.08,3.28,458.95,0,0.06,-0.42,0,0,0.96,0,0,0,0.77,1.54,0,3.19,0,0,0,0,0,0,0,2.22,0,0,0,0,3,0,1,5.28,0,0,0,0,1394.89,2.13,0,0,0.81,12.85,0,0,0,0.63,0,22.24,0,0,0,0,0,2.2,0.95,0,0.06,0,9.19,0,0,1.22,0,0,4.46,1120.05,4.73,0,0,0.38,0.05,1.95,0,3.5,0,0,0,21,20.45,0,0.38,0,0,0,0.69,0.37,0.05,46,0.06,0,0,0,0,0.88,0,0.03,0.6,0.75,0,0,0,0,0,0.06,0,29.46,0,2.66,0,3.29,2.49,2.48,0,0.91,0,0,0,0,4.14,195.74,0,0,1,3.89,0,0.69,0,0,0,0.98,2.63,0,0,0,0,0,0.11,0,0,1.41,3.5,0,0,1.6,2.83,0,0,0.98,0,0,0,2.12,1.13,0.78,0,0.7,0.78,0,1.2,0,4.57,0,-0.09,0,0,0,0,0,0,4.08,0,612.49,0,0,124.05,0,0,4.6,0,0,0,0,0,0,0.01,0,0,0,0,2,0.38,0,0,0,4.14,0,0.93,0.39,0,0,0,0,0.08,0,0.64,0.64,0,0,2.73,1.38,0,0,0.53,0,0.41,0,0,0,0.07,3.31,1.34,1.8,0.76,6.72,41.35,4.6,2,0,0,0.04,0.6,0,0,-0.22,1.22,0,4.14,0.88,1.41,0.28,0,0,1.25,0.01,0,0,4.5,0,0,4.35,0,0,0,0,0,0,0.29,0,0.45,0,0,0,0,0,0,0.4,0.43,0,2.81,52.8,-0.07,165.08,0,0,0.02,0,0,0,0,4.38,0,0,0,0,0,0,0,0,3.67,0,0,0,1,-0.26,1.4,0,0,0,0,0.94,0,0.29,0,0,0,0.5,0,-0.08,0,0,7.95,0,0,0,0,0,1.22,0.71,0.41,0.04,1.75,1.41,-0.05,0,3,6.45,1.84,1.84,0,0,0,0,0,1.61,0.98,-34.17,9.37,0.7,1.21,0,0.22,0,76.67,0.44,0.35,0,0.22,0,0,2.26,0,0,0,62.41,0,55.13,7.07,0,0.23,8.04,0,0,0,0.06,0,0,-0.22,0,0,0,0,0,0,4.17,0.35,0,3.67,0,0,1.36,1.38,0,0,0,0,-0.25,0,0.01,7.54,0,0,1.33,0,0,0,975.71,0.42,6,0,0,0,0,2.22,0,0,0,0,0,0,0,0.09,0,0,0,0.16,0,1,0.44,0,-0.3,0,-10.91,0,0,0,0.3,0,1.38,0,0,0,0.11,0,0,0.52,11.69,1.65,0.25,0.43,-1,0,2000000,1.21,0,0,0,0,0,0.14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.17,0,0,0,0,1,0,0,3.22,1.6,0,0,0,2.75,-0.51,2.42,25,0,4.8,0.33,336.96,0,0,0,0.76,1.17,0,0.25,0.11,0,0.27,0,0.75,1.62,0,0,0.67,-0.49,3.24,0,1294.04,0.27,0,0,0.45,0,0,0,0,0,0,-6.59,-0.05,1,7,0,3.67,0,534.56,0,1.82,20.45,0.22,10.69,2.25,0,0,1.82,0,0,-0.04,-1.35,0.02,0,0,0.71,0,0,0,1.22,6.85,0,0,0.71,2,-0.22,0,6.25,0,0,0.92,0.24,0,0,4.73,0,0.01,0,0,0,0,0,0,2,0,-0.05,0,1,0.75,4.32,0,0,1.5,0,0,0.06,10.03,0,0.54,3.49,0,0.49,0,0,2.63,0,0.45,1.75,0,0,0,-0.33,0,5,0,0,3.89,810.84,0,0,0,-1.54,0.24,0,0,0.02,0.33,0.49,30.25,0,0,0.68,0,0.05,-0.05,0,0,0,43.55,0.05,0,0.45,0,0,0,0,0,0,0,0,0.24,282.44,0,0,0,-73.51,0,2.25,1.75,0,0,0,6.66,0.64,0,1.25,0,0.71,0,0,0,0.04,0,385.93,15.37,29.65,0,0,66.71,28.47,0,0,0.14,0,0.43,0,0,0,0,4.6,1.38,2.11,0,0.82,0,0.44,0,0,0,4.39,0,0.42,6.78,3.31,1.84,2.12,0,0.85,0,0,0,0.83,0,0,5.23,0,3,0,0,0,0,0.59,0,0,0,0,0,0,0,1.84,2.6,0,296.92,300.24,3.5,2.26,0,56.17,0.53,0,4.37,0.08,0.2,0,0,0,2.11,3.16,-39.53,1,0.07,0,0.54,0,2.58,0,14.9,0,0,0,24.47,0.86,0,161.75,0.01,1.07,0,0,42.27,2.65,0,1.16,0,0.75,0,0.01,-29.65,0,4.14,0,-10.26,0,0,0,0,0,2.22,0,0,0,5.14,0,3.35,0,10.15,0.4,0,0,0,0.63,1,6.47,0,0,0.86,3.35,1.11,6.9,0.86,0,666666.67,0,0,2.72,0,0,0,2.26,2.37,0.64,1.73,0,0,0,0,0,0,1.84,0.11,0.5,0,0.09,4,0,6.52,1.72,0,0,0.1,0.07,0,0,0.35,0,0.43,1,0,0,0,0,-1,0,0.17,0,3.67,0,0,436.86,0,1,187.7,0,0,0,0,2,0,0,0,0.38,0,0,0,4.45,0,0,0,0,0,0,0,0,0,0,0,3.35,0,0,0,3.28,0,1.88,6,0,0.19,0,14,0,0,0,0.75,0,2.11,0.05,0,0.06,0,0,-55.13,0,2.21,0,0.23,0,0,0,0,0,0,1.21,0,1.02,1.17,3.43,0,0,0,-10.54,0,2.05,0.27,0,1,0,0,0,0,0,0,0,0,0,-0.41,0,1.2,1.1,0,-0.49,0,5.46,55.17,2.22,0.8,0,0.24,0,0,0,0,0,0,0,0,4.14,2.11,0,0,1,1,0.12,1305.98,0,0.05,0,0,0.9,0,0,0.94,-0.52,0,0,0,0.94,3.07,0,0,0,0,15.37,1.85,0,4.35,-0.22,0,1.06,0,147.02,0,12.02,0.91,0.35,12.13,0,0,0,0.47,0,0,0.67,0,0.62,0,1.45,0.05,0,0,1.16,0,0,-5.36,1.26,0.11,31.08,0,1.47,0,-0.04,0,0,0,0,0.43,1,0,1.75,4.6,44.14,2.48,0,0,147.03,7.26,0,0,0,0,1.07,0,-10.54,4.52,0,0,0.13,0,0.27,1.19,153.22,2.63,0,0,3.11,4.41,0,2.83,0,0,866.08,0.64,93.25,0,0,0,5.73,0,15.01,0,0,3.67,0.45,0.2,0,0,0,0,1.95,0.93,0,4.6,0,0,0.02,0.53,0,0,0.22,0,0.99,2.13,3.67,0,0,0,0,0,2.56,1.67,2.63,0,3.07,0,1.36,0,0,0,0,1.56,0,0,1.65,1.75,0.27,-0.49,8.5,0,0,0,0,0.64,0,0,0,-0.01,0,0.75,0,0,0,0,0.38,0,0,0,0.33,0.12,0,0,8.7,0,0,0,0,0.18,0,1.21,0.58,0,0,0.16,1,0,-1.19,0,0,0,0,3.43,0,2.83,0,0,0,0,0,0,0.55,0,0.97,0,0,5.24,0,554.75,0.1,0,-1,10.09,0,3.67,0,0,4,0,0,0,0,0,0.27,0,0,64.97,0.89,1.9,0,0.04,0,-0.49,0,0.22,0,0,14.9,-0.01,0,0,3.67,0,0,0.06,-1.34,0,0,3.38,0.5,0.32,1.65,0,0,3.05,0,0,3.67,0,0,0,0,0,0,0,0,0,0,2000000,0,0,0,2.83,0,0,0,0.71,2.08,-0.55,153.12,0,0,4.38,0,0,0,0,0,0.08,0.64,1.79,0.27,0.71,56.16,0,2,0,0,0,0,0,-0.11,3.35,0.08,0,3.29,0,9.19,0,69.78,0,0,0,0,0,0.06,0.01,0,1.82,0.66,0,0.59,0,2.25,0.94,0,0,0.06,1.17,0,0,0,-0.01,0,0.08,0,0,0,2,0.78,0,2.51,1.53,170.59,0.61,0.79,12.11,-12.35,0,2.6,0,0,0.28,400.56,0.88,12.31,0.06,0,1.39,0,160.01,0 +UMLKV0123,L,ETHYLACETYLENE,C4H6,Alkene with triple bond between carbons,acetylenes,107-00-6,7846,CCC#C,0.2933,0,0,0.46,-3.63,-1.97,0,1.76,0,0,1,0.18,0,0,0,0,-0.17,0,0,0,0,0.11,0,0.4,0.52,0,0,0,0.28,-0.74,0.5,0,0,0,0,1.16,0,0,0,7.11,-3.06,45.23,-0.11,332.8,0,0,0,0,0.4,1.11,0,0,0,0,1.68,7.11,0.41,0,0.74,0,13.3,1,0,0,0,0,2.86,1.7,10.32,0,0,0,11.07,0.08,0,1.6,0,0,0,0,1.25,0.94,0.29,0.7,0,0,1.07,0,0,-3.5,0,0,1.68,65.54,0,0,0,0,0,0,21.17,0.61,0,0,0,6.81,8.53,0,0.96,118.29,0,0,0,0,2.95,0,0,0,4.12,0,2.78,-0.44,6.97,0,0,217.66,0,2.21,5.51,0,0,0,0,0,0,0,0,0.67,0,0.85,0,0,-0.36,5.4,0,-0.74,0,0,4,0.93,-27.02,0,0,0,0,0,4,0,0.65,0.18,0,188.06,0,1.94,0,3.51,0,0,0,14,2.13,6.39,0,0,1.08,0.59,1.21,0.08,0,0.56,0,0,0,0,0,163.72,70.47,0,-0.04,1,-0.04,0,0,0,0,-9.01,0,1,0,0.73,0,0,0.26,0.5,0,0.4,0,0,0,0,-0.58,1,0,8,144.35,0,5.15,8.24,0,3.5,0.33,0,0.27,0,2.83,0.04,0,0,0,8.53,0,0,0,3.59,0,0,-0.72,0.67,1.15,1.56,0,8.24,0,0,0.65,0,3.23,3.32,0,15.34,1.9,0,0.42,0.27,18.11,0.02,0,6.79,0,1.37,0,0.67,0,19.1,0,1.98,0.86,0,0,-126.07,0,0.94,0,0,41.91,0,0,0,0,3.41,0,0.72,0,99.88,0,8.9,8.41,0,0,1.21,1.51,0,-0.01,0,0.65,0,1.35,0,0,0,0,0.85,0,0,554.75,26.46,365.57,0.44,16.26,0,0,0,0,0,0,0,0,3,0.24,12.34,1.33,0,7.06,1,0,0,0.4,0,0,6.4,0,0,7.11,0,0,0,0,0,130.68,1.25,0,3.35,0,0,3.99,0.16,0,1,0,0,0,0.36,0,2.13,0,8.24,0,0,0,0,-9.01,0,0,16.44,0,0.31,0,0.93,0,0.13,0,0.31,0,2.24,0,1.79,1.33,0,0.16,0,1.72,0.04,0,0.08,0,6.87,0,0,0,0,0,0,0.27,2.06,0,0,0,0.56,0,0,0,-14.53,0,4.98,0.44,0,134.95,0,1.96,0,0,0.02,0.16,-0.12,0,2.71,2.65,0,-0.17,0,0,5.16,0,0.51,2,2.11,0,0,0,0,0.16,0,0,0,0,0.86,0,-0.04,0,-0.04,0,0.74,0.18,0,1.07,0.87,20.45,0,0,0,7.11,0,0,0,0,2.43,0,0,0,118.06,0,0,0,0,0.68,54.05,0.65,0,0,0,0,18.48,1.95,0,0,0,0,0,0,1.21,0,0,5.99,3.05,0,0,0,0,223,0,0.6,0,0.33,0,2.06,12.8,0,0,0.61,0.2,0,2.64,0.16,0,0,10,1.64,0.13,1.95,0.5,0,0,0,0.32,0,0,0,0,2.5,0.55,0.4,4.15,2,0.88,0,0.27,0,-1.32,0,0.17,0,0,0.4,0,0,0,0.33,3.31,0.28,-0.56,0,0,4,0.57,0,-0.02,0,0,0,0,0,0,0.82,0,290.56,4.15,0.16,0.08,3.37,1298.44,0,0.21,-0.42,0,0,2.07,0,0,0,0.59,0.68,0,18.94,6.72,0,0,0,0,0,0,2.68,0,0,0,0,4,0,0.5,5.94,0,0,0,0,1880.57,2.16,0,0,1.69,16.17,0.4,0,0,1.08,0,-12.91,0,0,0,2.07,0,2.83,0.08,0,0.04,0,10.8,0,0,2.06,0,0,35.28,1616.68,8.58,0,0,0.38,1.34,2.4,0,4.55,0,0,0,31,6.23,0,1.06,0,0,0,-0.19,0.8,1.78,81.59,0.04,0,0,0,0,1.07,0,0.02,0.78,-0.44,0,0,1.25,0,0,0.05,0.22,29.66,33.46,2.83,0,3.39,3.29,0.94,0,0.81,0,0,0,0,8.53,389.45,0,0,1,5.19,0,0.7,0,0,0,1.95,2.85,0,0,0,0,0.85,0.26,0,0,1.07,2.38,0,0,0.4,5.17,0,0,1.95,0,0,0,2.15,0.89,1.28,0,0.7,0.6,0,3.03,0,6.15,0,0,0.36,0,0,0,0.03,0,5.63,0,2155.04,0,0,-144.08,0,1,4.78,0,0,0,2,0,1.68,-0.03,0,0,0.29,0,2,0.38,0,0,0,8.53,0,9.3,0.45,0,0,0,0,0.17,0,0.61,0.61,0,0,5.16,2.13,4.98,0,0.39,1,1.04,0,0,0,0.07,0.54,1.31,2.64,0.8,6.98,-24.01,4.78,2,0,0.33,0.05,0.78,0,0,-0.17,2.06,0,8.53,1.07,1.91,0.62,0,0,3.1,0,0,0,7.57,0.2,0,0.85,0,0,0,0,0,0,0.28,-0.01,1.7,0,0,0,0,0,0,0.54,0.86,0,2.47,75.83,-0.22,261.49,0,0,0.05,0,0,0,0,5.7,0,0,0,0,0,0,0.67,0,8.24,0,0,0.02,2.67,-0.54,0.94,0,0,0,0,0.94,0,0.3,0,0,0,0.5,0,0,0,0,11.04,0,1.25,0,0,0,2.06,0.64,0.41,0.06,0.87,1.91,-0.17,0,4,9.18,4.12,4.12,0,0,0,0,0,1.95,1.95,-32.37,13.12,0.7,1.21,0,0.69,0,78.39,0.45,0.29,0.5,0.3,0,0,2.71,0,0,0,58.32,0,54.03,7.05,0,0.31,8.7,0,0,0,1.51,0,0,-0.17,0,0,0,0,0,0,5.67,0.65,0,8.24,0,0,1.46,2.13,0,0,0.67,0,-0.01,0.16,-0.02,7.58,0,0,5.34,154.83,0,0,1889.26,0.76,9,0.14,0,0,0,0.4,0,0,0,0,0,0,0,0.09,0,1.39,0,0.22,0,1,1.54,0,-0.22,0,-10.4,0.48,0,0,0.66,0,2.13,0,0,0,0.39,0,0,0.43,11.69,1.94,0.24,0.86,-0.04,0,8.45,1.16,0,0,1.9,0,0,0.2,0,0,0,0,0,0,0,108.06,0,0,0,0,0,0,1.25,0,0,921.08,0,0.5,0,0,4.23,1.76,0,0,0,2.88,-0.01,3.04,29.75,0,8.03,0.38,505.43,0,0,0,1.07,1.25,0,0.28,0.15,0,0.38,0,-0.44,1.74,0,0,0.5,-0.74,3.96,0,2218.24,0.51,0,0,0.61,0,0,0,0,0,0,-4.84,-0.17,1,10,0,8.24,0,495.6,0,2.58,6.9,7,22.88,2.43,0,0,2.35,0,0,-0.15,-0.1,1.04,0,1.6,0.76,0,0,0,2.06,7.21,0,0,0.89,3,-0.17,0,5.11,0.01,0,0.92,0.34,0,0,8.58,0,0.01,0,0,0,0,0,0,3,0,-0.17,0,1,0.4,3.45,0,0,2,0,0,0.04,15.05,0.67,1.76,3.03,19.37,0.33,0,0,2.21,0,0.82,0.87,0,0,0,-0.36,0,8,0,0,3.01,696.87,0,0,0,-4.84,0.24,0,0,0.11,0.6,0.4,34.5,0,0.02,0.68,0,1.1,-0.17,0,0,0,65.33,1.23,0,0.8,0,0,1.25,0,0,0.91,0,0,0.37,287.69,0,0,0,-81.05,0,2.43,0.87,0,0,0,10.8,0.61,0,1.45,58.11,0.62,0,0,0,0.06,0,540.31,16.78,29.06,0,0,-77.48,90.56,1,0,0.51,0,0.86,0,0,0,0,4.78,2.13,4.15,0,0.74,0,0.89,0,0,0,7.46,0,0.81,9.66,3.41,4.12,2.13,0,0.73,0,0,0,0.99,0,0,14.42,0,16,0,0,0,0,0.77,0,0,0,0,0,0,0,4.12,2.94,4,319.85,349.12,4.71,0.4,0,98.9,0.89,0,6.56,0.73,0.2,0,0,0,4.15,5.49,-43.58,1,0.18,0,0.4,0,3,0,26.46,0,0,0,27.82,0.71,0,158.45,-0.03,1.28,0,0,59.95,1.13,0,1.4,0,-0.44,2.36,0.01,-1.12,0,8.53,0,-11.3,0,0,0,0,0,0.27,0,0,0,14.35,0,3.5,0,13.82,1.12,0,0,0,1.93,1.5,19.82,0,0,1.13,7.11,1.32,9.71,0.74,0,2.11,0,0,4.79,0.02,0,0,3.08,3.45,1,2.42,0,0,0,0,0,0,4.12,0.44,0.5,0,0.21,10,0,9.28,2.29,0,0,0.2,1.71,0,0,0.5,0,0.86,1,0,0.01,0,0,-0.04,0,4.7,0,8.24,0,0,583.15,0,0.88,270.15,0,0,0,0,2.83,0,0,0,0.29,0,0,0,12.14,20.16,0,0,0,1.08,0,0,0,0,0,0,0.55,0,0,0,0.31,0,1.34,10,0,0.16,0,31,0,0,0,-0.44,0,4.15,0.14,0,0.04,0,0,-2.08,0,2.58,0,0.26,5.06,184.92,0,0,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+UMLKV0124,L,BENZENE,C6H6,Aromatic (single 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+UMLKV0153,L,STYRENE,C8H8,Aromatic (single ring) with attached olefin side chain,Aromatics,100-42-5,7501,C=CC1=CC=CC=C1,0.6643,0,0.88,0.28,-2.87,0,0,0.4,0,0,0,0.28,0,0,0,0,-0.17,0.25,0,0,0,0.05,0,0.24,0.49,0,0,0.2,0.28,-1.85,0.32,0,0,0,0,2.47,0,0,0,18.6,-5.47,75.04,-0.06,322.28,7,0,0,0,0.77,2.15,60.53,0,0,0,1.91,18.6,0.43,0,0.71,0,83.49,10,1,13.44,0,0,3.25,0.27,62.62,0,0.03,0,9.22,0.31,0,3.46,0,0,0,0,0.94,0.25,0.92,1.76,0,3.63,1.09,0,0,-8.2,0,0,2.67,106.04,0,0,0,5.18,0,0,22.18,0,0,0,0.62,17.5,50,0,0.52,94.12,0.88,0,0,0,8.02,0,1.17,0,12.4,0,3.79,-0.25,7.14,0,0,269.13,0,4.51,8.3,0,1,0,6.71,0,6,0,0,0.06,-0.02,3.13,0.7,0,-1.63,6.5,0,-1.85,4,0.15,8,0.94,-168.85,0,0,0,0,0,8,0,0.38,0.28,0,227.3,0,0,1.11,7.14,0,0.03,0,60,13.55,9.78,0,0,1.41,0.42,1.71,0.42,0,0.64,0,0,0,0.38,0,157.78,114.07,0,-0.1,1.88,0,0,0,0,0,-9.38,0,0,56.28,0.28,0,0,0.78,0.55,6.5444E-319,0.52,0.02,0,0,0,-0.34,0,0,12,139.96,0,11.62,25.09,0,10,0.4,0,0.86,0,5.36,0.01,0,0,0,108.41,0,0,0,3.73,0,172.99,-0.15,0.06,3.67,1.35,0,25.09,0.45,0,0.49,0,4.56,10.44,0,28,2.34,1,0.39,0.85,39.88,0.72,0,6.5,0,1.25,0,0.63,0.06,21.36,0,3.5,3.75,0,0,-225.13,6,1.51,0,0,169.7,0,0,0.13,0,5.82,0,1.02,0,171.96,0,5.75,25.85,8.86,0.1,1.51,1.83,0,-0.02,0,0.92,0,2.61,0,0,0,0,0,0,0,2831.12,50,555.4,0.9,41.13,0,0,0,0,0,0,1.300423E-317,0,3.11,1,22.03,15.25,0.12,7.26,0,0,0,0.81,0,0,11.19,0,0,18.6,3.97,0,0,0,0,418.43,1.17,0.08,9.08,0,0.02,5.48,0.1,0,0,0,0,0,4.22,0,13.55,0,25.09,1,0,0,0.01,0,0,0,25.9,0,2.43,0.35,1.38,0,0.25,0.5,0.33,0,1.17,0,2.56,6.3,0,0.1,1,1.96,0.01,0,0.72,0,15.69,0,1,1,0.07,0,0,1.04,3.14,0,0,0,1.61,0,0,0.45,-90.8,62.17,4.85,0.13,2.73,227.04,0,3.08,0,0,0.77,0.1,-0.75,0.91,3.97,2.28,0,0,0,0,16.43,31.08,2.11,4,5.6,0,1383.96,0,0,0.1,0,0,6.71,112.56,18.26,0,-0.1,0,-0.04,0,0.71,0.3,0,1.09,0.77,5.7,0,0,1,18.6,0,0,0,0,0,0,0,0,325.75,0,0.02,10,0,0.6,104.06,0.87,0,0,0.49,0,35.47,3.08,0,0,0,0,0,0,0.43,0.13,0,8.56,249.25,0,0,0,0,1209.66,0,2.31,0,0.38,0,3.14,2.33,0,0,0.57,0.48,0.06,3.12,0.1,0,12,34,1.9,0.93,3.08,0.98,0,0,0.7,0.61,0,0.45,0,4.28,2.08,2.5,1.33,12.4,3,1.05,0,0.27,0.1,0.74,0.01,0.13,0,0,0.16,0,0,0,0,3.13,0.23,-1.01,0,0,2,0.81,0,-0.02,0,0,0.7,0,0,0,2.99,0,484.26,12.4,0.1,1.15,3.76,4986.91,0,0.23,-0.21,0,0,2.8,0,0.12,0,0.56,0.88,0,98.81,6.95,0,40.42,0,0,0,0,3.15,0,0,0,0,2,-0.02,0.67,8.38,7.944655E-318,0,0,1.02,3636.81,1.53,0,0,3.14,30.58,-0.01,0,0,2.62,4.04,-7.57,0,0,0,0.94,0,4.29,0.93,0,0.01,0,23.43,0,0,3.14,0,0,112.74,2493.7,24.54,0,0,0,6.48,3.56,0.04,6.8,0.08,0,0,64.67,3.3,1.5,4.93,0,0.06,0,-0.18,2.39,1.85,77.27,0.01,0,0.39,0,0,1.09,0,0.04,0.63,-0.25,0,0,1.17,0,0,0.07,0.44,28.53,33.81,4.45,3.37,3.77,5.16,0.4,366.79,0.74,0,0,0,0,108.41,1468.89,0,0,0,8.07,0,0.58,0,1.15,0,3.08,4.42,1.41,30.27,0,0,0,0.76,0,0,1.92,2.34,0,0,1,16.43,112.56,0,3.08,0,0,0,2.56,0.36,3.81,0,0.7,0.56,0,8.1,0,9.59,0,-0.09,0,0,0,0,2.83,0.01,10.17,0,4447.03,0,0,-337.69,0.7,1,0,0,0,0.45,0,0.03,0.48,-0.19,6.87,0,0,0,8,0,0,0,0.09,108.41,0,22.76,0.33,369.84,0,0,1.6,0.51,0,0.45,0,0,0,31.31,13.55,9.47,0,0.51,7,3.54,1,0,0,1.73,0.05,1.37,4.07,0.57,7.07,-14.07,3.63,8,0,0.13,0.85,0.63,0,0,0,3.14,0,108.41,1.09,3.93,1.84,0,0,8.33,0,0,0,15.27,1.04,0,3.04,3.66,0,0,0,0,0,0.18,-0.01,2.68,30.35,0,0.03,0,0,0,2.48,3.75,0,0.88,119.08,-0.23,934.91,0,0.76,0.16,0,0.19,0,0,7.3,6.72,0,2,7.57,14.07,0,0.06,0,25.09,0,0,2.14,2.24,-0.19,1.38,0,0,0,0,1.68,0,3.48,0,1018.63,0,0.5,0,-0.24,0.5,0,19.41,0,1.17,0.5,2,0,3.14,0.49,0.43,0.03,1.03,3.93,-0.17,0.45,6.13,14.9,12.4,12.4,0,0,0,0,0,2.83,3.08,-60.98,21.87,0.7,2.67,0,1.72,4.09,107.5,0.52,0.25,0.52,0.08,0,0,3.16,0,0,0.73,72.64,0,56.28,7.13,0,0.08,13.14,0,0.17,0,6.91,0,4,0,0,0,0.25,0,0,0,8.83,0.49,0,25.09,0,0,1.81,13.55,0,0.01,0.06,0.89,-0.03,0.01,-0.04,7.44,5.56,0,27.74,475.37,0,0.06,5449.05,0.72,16,0.96,0,5.89,0,0.02,0.7,0,0.05,0,0,1240.74,0,0,0,3.37,0,0.32,0,0,4.44,0,0,0.15,-8.22,0.25,0,0,1.96,0.02,13.55,0,0,0,1.45,0.88,0,0.2,11.85,0,0.25,3.75,-0.1,0,52.85,0.56,0,1.37,22,0,0,0.06,0,0,0,0,0,0,0,56.28,0.01,0,0,0,0,0,0.94,2.98,0,801.16,0,2,0.82,0,6.56,1.93,0,0,0,4.6,-1.39,4.58,50,0,16.37,0.5,1250.97,0,0,0,1.51,0.94,0,0.31,0.05,0,0.23,0,-0.25,1.94,0,0,0.13,-1.85,6.54,0.11,3469.78,0.48,1.31,0,0.63,0,0,0,0,0,0,0,-0.17,0,16,0,25.09,0,470.8,0.45,7.83,4.23,14.16,36.99,0,0,0,3,0,0,-0.13,0.03,6.11,0,0.08,0.53,0,0.34,0,3.14,16.67,0,0,3.23,5,0,0,6.21,0,0,0.93,0.09,0,0,44.11,0,0.01,0,0,0,3.63,1,0.88,8,6.28E-320,-0.17,0,0,1.16,2.74,0.7,0,4,0,0,0.01,31.22,0,2.69,3.1,1.78,0.37,0,0,2.69,0,1.02,1.03,6,0,54.95,0,0,12,0,0,4.41,633.23,0.25,0,0,-5.04,0.59,0,0,0.23,0.88,0.09,43.78,0,1.21,1.72,0,1.5,-0.17,0,0,60.53,117.27,1.57,0,0.78,0.36,0,1.17,0.88,0,1,0,0.59,0.42,358.6,1,0.98,0,0,0,0,1.03,0,0,6.82,17,0,0,1.38,30.27,0.35,0,3.63,0.25,0.09,1.46,900.51,12.87,30.27,0,0,-181.6,206.98,0,0,1.33,0,3.75,184.92,0,0,3.22,0,13.55,12.4,0.01,2.36,0,1.16,0,0,0,14.94,0,1.23,15.55,3.78,12.4,2.25,0,0.7,0,0,0,1.08,0,0.14,29.9,0,53.67,2.73,0,0,0,0.76,0.88,1.421526E-318,0,62.45,0.02,0,0,12.4,3.31,1.8,534.28,348.85,7.31,0.04,0,174.23,1.28,0,8.75,1.1,0.09,0,0,0,12.4,10.75,0,0,0.28,0,0.52,0,4,0,36.49,0,0,1,61.2,0.61,0,144.57,-0.07,1.22,0,2.7,134.92,0.71,0,4.37,0,-0.25,1.22,0.02,-3.13,0,108.41,0,-21.27,0,0,0,0,4,0.15,0,0,0,29.8,0,3.74,0,25.87,5.23,0,0,0,5.31,4,56,0,0,1.45,18.6,1.26,16,0.71,0,6.61,0,0,9.42,1.97,0,0,4.78,3.9,1.96,4.03,0,0,0,0,0,0,12.4,1.19,1,0.34,0.96,64,0,15.04,3.12,0,0,1.83,6.96,0,0,0.98,0,3.75,4,0,0.01,0,0,-0.1,0,11.02,0,25.09,0,11.86,1162.24,0,1.25,670.81,0,0,0,0,2,0,1,0,0.25,0,0,0,40.01,118.23,0,0,0.59,-0.05,0,0,0.01,0,0,0,0.12,0,0,0,0.23,0.01,0.5,61,0,0.1,0,68,0,0,0,-0.25,0,12.4,0.25,0,0.01,0,0,-5.82,0,3.77,0,0.26,75.75,166.54,0,0,8.91674E-318,1.04,8.11,45.08,2.94,0.94,3.85,0,0,0,-2.05,0,3.55,0.23,0,9,0,0,0,0,0,0,0,0.97,0,-0.2,0,1.24,4.88,0.44,-1.85,0,32.85,113.12,3.29,3.46,0,1.85,0,2.98,0,0,1590.08,0,0,0,108.41,12.4,1.17,0,1,1.28,1.38,4306.03,0,0.06,0,0,0.73,0,1.17,0.82,-0.01,0,0,0.29,0.63,6.21,0,0.16,0,0.25,17.41,-1.32,1,3.17,0,0,1.22,0,127.37,0,7.48,1.25,1.4,24.28,7.73,0,0,0.5,0,0.1,0.75,0,-0.05,0,1.62,0.01,0,0,1.86,3.24,0,-4.1,3.13,0.16,132.42,0,0.89,208.56,-0.02,3.15,0,0,0,3.75,0,0.25,1.03,0,44.43,14.57,0,0,589.51,7.33,0,0,0,0,1.71,0,-1.79,8.3,0,0,1.43,0,1.03,1.35,221.49,14.57,0,0.49,6.29,14.94,0,5.34,0,2.3,2239.34,0,3178.1,0,0,0,8.75,0,16.35,0.03,0,25.09,0.96,0.2,0.02,0.1,0,0,4.78,0.65,0,3.63,0.07,0,0.3,0.82,0,2.05442E-318,1.73,0,1,1.02,25.09,0,0,0.11,2.12,0.69,5.04,1.95,4.4,-0.02,6.22,0,1.6,0,0,0,0,4.31,0.03,0,1.17,1.03,0.47,-1.85,16.67,0,0,0,0,0,0.02,0,0,0,0,1.32,0,0,0,1,0,0.82,1,0,0.55,0.3,41.4,0.72,9.14,0.08,0,0,0.01,0.79,0,2.86,0.56,0,0,0.11,0,0,0.07,0,0,0.07,0,0.74,0,5.8,0,0,0,0,0,0,-1.51,0,0.97,2.03,0.38,4.01,0,3786.73,0.16,93.53,-0.1,23.76,32,25.09,0,1.37,8,0,0,0,0,0,1.25,0,499.63,147.46,0.73,3.77,0,1.36,0,-1.85,0,0.08,0,0,24.49,0,0.23,0.18,25.09,0,0,0.26,-0.14,0,0,3.82,1.18,2.65,0,0,0,620.5,0.25,0.03,25.09,0,0,0.01,0,0,0,0,0,0,0,44.8,0,0,1.83,31.31,0,0,0,0.71,4.67,-1.73,153.35,3.31,0,4.03,2.02,0,0,0,0,0.94,0,3.56,2.46,2.91,78.19,0,6,0.06,0,0,0,0,-0.17,18.6,0.94,0.01,0.06,0,26.1,0.06,167.02,10,0,0,0,0,0.07,0.13,0,4.11,0.7,0,1.57,0.45,1.17,2.6,0,0,0.07,0.94,0,0,0,0,0.18,0.28,0,0,0,8,0.56,0,3.99,0.95,171.89,0.94,1.12,41.71,-121.07,0,0.6,0.59,0,3.29,552.5,1.09,12.15,1.11,1.17,2.89,14.66,155.86,0 +UMLKV0154,L,2-PROPENYLBENZENE,C9H10,Aromatic (single ring) with attached olefin side chain,Aromatics,300-57-2,9309,C=CCC1=CC=CC=C1,0.733,0,1.03,0.38,-4.69,0,0,0.05,0,0,0,0.21,0,0,0,0,-0.17,0.02,0,0,0,0.04,0,0.34,0.45,0,0,0.2,0.27,-1.47,0.33,0,0.71,0,0,1.98,0,0,0,26.72,-6.94,78.11,0,323.5,7,0,0,0,0.96,2.34,45.27,0,0,0,1.92,26.72,0.43,0,0.71,0,38.82,11,0.19,54.95,0,0,3.4,0.06,75.01,0.04,1.22,50.66,8,0.36,0,3.32,0,0,0,0,1,0.32,0.85,1.57,0,3.66,1.14,0,0,-0.88,0,0,2.74,147.5,0,0,0,14.66,0,0,21.98,0,0,0,1.03,16.44,72.71,0,0.4,117.04,1.03,0,0,0,9.46,0,1.33,0,17.29,0,4.24,-0.02,7.12,0,0,261,0,5.48,8.38,0,1,6.72,6.64,0,6,0,0,-0.1,-0.03,3.83,0.89,0,-2.22,6.21,0,-1.47,4,0.15,9,0.94,-275.64,0,0,0,0,0,9,0,0.53,0.21,0,216.97,0,0,1.31,10.8,0,0.06,0.04,81,5.71,10.19,184.92,0.89,1.55,0.87,1.77,0.79,0,0.62,0,0,0,0.32,0,160.47,135.05,0,-0.13,2.15,0,0,0,0,0,-9.52,0,0,10.52,0.74,0,2,0.9,1.03,0,0.55,0.02,0,0.71,0,-0.03,0,0,15,140.65,0.71,14.95,34.86,0,10,0.5,0,1.03,0,5.52,0.02,0,0,0,51.38,0,0,0,4.91,0,166.54,0.15,-0.1,5,1.91,0,34.86,0.42,0,0.53,0,5.48,4.31,0,32.45,2.45,1,0.49,1.04,44.64,2.2,0,6.62,0,1.61,0,0.64,0.03,25.96,0,3.83,3.55,0,0,-285.62,6,1.56,0,0.91,239.32,0,0,0.11,0,6.53,0,1.23,0,163.41,0,6.27,27.63,10.93,0.1,1.64,1.84,0,0.01,0,0.89,1.02,3.08,0,0,0,0,0.97,0,0,3850.32,67.96,544.06,1.1,48.82,0,0,0,0,0,0.22,0,0,3.92,0.24,34.64,26.4,0.19,7.23,0,0,0,0.98,0,0,12.99,0,0,26.72,4.45,0,0,0,0,585.64,0.95,0.13,12.83,0,1.07,5.32,0.2,0,1,0,0,0,6.24,0,5.71,0,34.86,0.19,0,0,0.01,0,0,0,27.4,0,2.65,0.49,1.33,0,0.11,0.38,0.41,0,0.74,0,2.64,10.75,0,0.2,1.5,1.97,0.02,0,0.93,0,17.7,0,0.19,0.19,0.07,0,0,1.08,3.87,0,0,0,1.98,1,0,0.42,-148.23,499.63,4.86,0.11,2.04,212.09,0,4.16,0,0,0.8,0.2,-1.23,1.12,4.08,3.07,0,0,0,0,21.58,62.45,3.53,5,3.92,0,2831.12,0.01,0,0.2,0,0,10.04,17.46,24.82,0,-0.13,2.45,-0.04,0,0.72,0.26,0,1.14,0.79,6.82,0,0,1,26.72,0,0,0,0,0,0,0,0,513.62,0,0.34,12,0,0.62,118.08,0.73,0,0,0.64,0,40.07,4.15,0,0,27.16,0,0,0,0.2,0.22,0,8.64,598.31,0,0,0,0,1416.49,0,4.2,0,0.44,0,3.87,2.42,0,0,0.58,1.32,-0.06,3.26,0.18,0,32,38,1.9,0.14,4.15,1.02,1.23,0,0.89,0.56,0,0.39,0,5.83,2.02,2.7,2.04,17.29,3,1.18,0,0.67,0.12,-1.43,0.66,0.11,0,0,0.6,0.32,0,0,0,2.9,0.22,-1.28,0,0,3,0.85,0,-0.03,0,0,0.89,0,0,0,4.72,0,573.47,17.29,0.2,1.93,3.76,6046.27,0,0.22,-0.21,0,0,2.83,0,1.47,0,0.56,0.67,0,128.17,7.04,0,39.08,0,0,0,0,3.29,0,0,0,0.9,3,-0.02,1,8.66,0,0,0,5.18,4122.49,2.27,0,0,4.44,32.51,-0.03,0,0,3.38,4.08,-0.57,0,0,0,0.52,0,4.39,0.96,0,0.02,0,21.16,0,0,3.87,1.07,0,119.06,2990.33,32.83,0,0,0.45,7.6,3.66,1.64,6.89,0.15,0,0,73.67,4.01,1.88,8.15,0,0.07,0,0.04,3.09,1.53,115.42,0.02,0,0.61,0,0,1.14,101.03,0.04,0.66,-0.02,3.35,0.01,0.95,0,0,0.06,0.44,27.73,34.23,5.26,3.5,3.77,6.31,0.35,548.64,0.76,0,0,3.22,0.23,51.38,1662.6,0,0,0,8.2,0,0.6,0,1.21,0,4.15,5.25,1.98,5.66,0,0,0.97,0.98,0,0,2.24,2.14,0,0,1.18,21.58,84.19,0,4.15,0,0,31.08,2.51,0.33,4.31,0,0.7,0.57,0,11.66,0,9.73,2,-0.05,-0.01,0,0,0,5.96,0.01,11.71,0,5709.27,0,0,-36.17,0.9,2,0,0,0,0.39,0,0.02,0.13,-0.22,6.95,0,0,0,8,0.45,0,0,0.08,51.38,0,24.82,0.34,1383.96,0,0,1.88,0.66,0,0.45,0,0,0,37.5,5.71,10.65,0,0.55,8,3.29,1,0,0,3.24,0.04,1.36,5.24,0.72,7.04,-1.06,3.66,6,0,0.22,0.06,0.66,0,0,0,3.87,0,51.38,1.14,4.43,2.38,0,0,11.92,0,0,0,23.72,1.22,0,3.21,3.71,0,0,0,0,0,0.2,-0.01,2.71,87.68,0,1.3,0,0,0,2.69,3.55,0,0.42,142.11,-0.23,1057.04,0,1.37,0.2,0,0.19,0,0,7.71,6.87,0.01,12,0.55,1.03,0,-0.1,0,34.86,0,0,4.33,1.97,-0.29,1.51,0,0,0,0,2.27,0,5.17,0,926.67,0,0.5,0,-0.15,0.33,0,22.51,0,0.95,0.08,4,0,3.87,0.49,0.43,0.24,1.08,4.43,-0.17,0.42,7.11,17.63,17.29,17.29,0,0,1394.4,0,0,2.94,4.15,-83.86,25.9,0.7,2.86,0,1.54,5.2,103.64,0.51,0.23,0.96,0.53,0,0,3.3,0,0,1.29,68.87,0,56.13,7.11,0,0.54,14.93,0,0.24,0,8.17,13.44,6,0,0,0,0.02,0,0,0,8.96,0.53,0,34.86,0,0,1.81,5.71,0,0.01,-0.1,5.56,-0.03,-0.03,0,7.48,15.25,0,38.21,633.04,0,0.09,6362.6,0.79,19,1.39,0.45,5.61,0,0,0.89,0,0.03,0,0,1148.14,0,0,0,3.33,0,0.38,0,0,6.81,0,0,-0.06,-11.03,-0.62,0,0,2.53,0.21,5.71,0,0,0.3,2.59,1.03,0,0.19,11.85,0,0.25,3.55,-0.13,0,74.39,0.77,0,0.26,16.44,0,62.17,0.39,0,0,0,0,0,0.59,0,-138.44,0,0,0,0,0,0,1,4.13,2.03,775.88,0,1,-0.03,0,6.67,1.94,0,0,0,5.38,-0.92,6.35,55.17,0,25.46,0.5,1419.45,0,0,0,1.81,1,0,0.28,0.34,0,0.33,0,-0.02,1.96,0,0,0.11,-1.47,7.59,0.14,4393.98,0.44,3.83,0,0.77,0,0.01,0.71,0,0,0,0,-0.17,0,19,0,34.86,0,470.73,0.44,8.33,4.57,18.55,62.76,0,0,0,3.25,0,0,-0.08,-0.04,7.05,0,0.23,0.68,0.09,0.45,0,3.87,17.19,0,0,5.21,6,0,0,5.62,-0.01,0,0.93,0.57,0,0,54.27,0,0.01,0,0,0,3.66,2,1.03,9,0,-0.17,0,0.11,1.25,2.53,0.89,0.87,4.5,0,0.9,0.02,36.24,0,2.73,3.08,-3.1,0.36,234.39,0,2.46,0,0.98,1.08,6,0,118.23,0,0,15,0,0,4.23,625.08,1.81,369.84,0,-5.12,0.59,0,0.71,0.16,0.9,0.56,48.03,0,1.61,1.18,0,0.98,-0.17,0,0,9.39,139.04,1.09,0,0.84,2.62,0,0.95,0.13,0,1.13,0,0.65,0.55,349.64,0.19,1.27,0,0,0,0,1.08,0,0,34.66,17.03,0,0,1.45,-74.45,0.5,0,3.66,0.02,0.11,4.09,1066.39,17.69,30.18,0,0,-19.45,263.54,1,0,1.21,0,3.55,172.99,0,0,3.37,0,5.71,17.29,0,2.34,0,1.12,0,0,0,23.24,0,1.37,18.44,3.78,17.29,2.23,0,0.71,0,0,0,1.07,0,0.25,44.37,0.44,67,0.42,0,0,0,0.9,1.03,0,0,93.53,0.02,0,0,17.29,3.45,2.38,498.78,425.48,7.43,0.09,0,216.96,1.42,0,10.93,1.15,0.09,0,0,0,17.29,16.55,0,0,0.21,0,0.55,0,4.17,0,58.35,0,0,1,55.42,0.64,0,146.47,-0.07,1.31,0,2.54,124.66,0.96,0,6.27,0,-0.02,0.68,0.07,-4.01,0,51.38,0,-35.68,0,0,0.07,0,4,0.2,0,0,0,44.21,0,3.74,0,29.55,8.69,0,0,0,8.01,4.5,72.71,0,0,1.58,26.72,1.35,18.96,0.72,0,8.27,0,0,14.42,3.93,0,0,5.95,4.44,2.37,4.77,0,0,0,0,0,0,17.29,1.09,1,0.02,1.28,94,0,17.8,4.16,0,0,3.62,8.29,0,0,0.96,0,3.55,4,0,-0.01,0,0,-0.13,0,14.09,0,34.86,0,12.21,1308.54,0,1.11,750.98,0,0,0,0,2.09,0,1,0,0.19,0,0,0,49.25,168.9,0,0,-0.07,-0.27,0,0,0.46,0,0,0,0.04,0,0,0,0.31,0.02,0.42,75,0,0.2,0,79.33,0.02,0,0,-0.02,0,17.29,0.18,0,0.02,0,0,-7.45,7.54,4.71,0,0.35,129.97,160.43,0,0,0,1.66,11.64,45.63,3.33,1,3.85,0,0.47,0,-1.82,0,4.52,0.33,0,10,0,0,0,7.66,0,0,0,1.17,0,-0.28,0,1.24,5.01,0.7,-1.47,0,43.17,130.42,3.43,5.43,0,1.64,0,4.64,0,0,3010.8,0,0,0,51.38,17.29,1.33,0,1,1.14,2.47,4959.02,0,0.07,0,0,0.73,0,1.33,0.86,-0.03,0,0,-0.01,0.82,7.3,0,0.16,0,0.02,21.31,1.63,1,3.88,0,0,1.31,0,154.22,0,6.76,1.21,2.06,25.49,9.56,0,0,0.49,54.33,0.11,0.61,0,0.05,0,1.56,0.03,0,0.81,2.39,4.46,0,-6.69,3.58,0.16,130.62,0,0.9,416.97,-0.03,2.96,0,0.04,0,3.55,1,0.05,1.08,0,65.62,21.75,0,0.71,649.78,7.32,0,0,0,0,1.63,0,-1.79,8.53,0,0,3.23,0,1.07,1.91,271.26,21.75,0,0.43,7.37,23.2,0,5.43,0,2.42,2672.37,0,4441.11,0,0,0,9.09,0,16.16,-0.07,0,34.86,1.1,0.23,-0.02,0.15,0,0,4.61,0.69,0,3.66,0.06,0,1.29,0.78,0,0,1.54,0,1,1.61,34.86,0,0,0.11,5.15,1.03,5.15,1.91,5.23,-0.03,7.32,0.9,1.71,0.9,0.97,0,0,4.86,0.04,0,0.97,1.08,0.44,-1.47,18.17,0,0,0,0,0,0.23,0,0,0,0,1.49,0,0,0,1,0.45,1.12,1,0,0.5,0.35,249.25,0.85,9.13,-0.14,0,1.08,0.01,0.79,0,2.9,0.58,0,0,0.27,0,0,-0.12,0,50.51,0.07,0,0.6,0,5.91,0,0,7.54,0,0,0,-0.16,0,0.97,41.4,0.89,3.73,0,5456.07,0.16,125.45,-0.13,24.57,51.5,34.86,0,-3.36,10,0,0,0.9,0,0,1.99,0,1590.08,133.99,0.75,4.54,0,0.32,0,-1.47,0,0.53,0,0,43.1,0,0.22,-0.31,34.86,0.06,0,0.19,-0.18,0,0,3.82,0.85,2.68,0,0,0,939.33,0.02,0.03,34.86,0,0,0,0,0,0,0,0,0,0,35.32,0,0,1.91,37.5,0,0,0,0.71,5.38,-1.19,154.3,-5.77,0,3.93,2.1,0,0,0,0,1.1,0,4.28,2.68,3.29,74.71,0,5.5,0,0,0,0,0.23,-0.2,26.72,1.97,0.88,0.15,0,25.46,-0.1,231.37,12,0,0,0,0,0.06,0.13,0,4.8,0.68,0,2.1,0.44,1.33,2.8,0,0,0.14,1,0,0,0.77,0,0.2,0.22,0,0,0,9,0.57,0,3.77,1.12,172.75,1.01,1.16,38.28,-153.6,0,0.55,0.78,0,4.89,524.48,1.14,12.15,2.8,0.95,2.94,24.93,157.39,0 +UMLKV0155,L,DIPHENYLMETHANE,C13H12,Aromatic with multiple rings connected through other saturated carbon species,Aromatics,101-81-5,7580,C1=CC=C(C=C1)CC2=CC=CC=C2,2.235,0,0.87,0.45,-4.87,1.26,0,0.04,0,0,0,0.15,0,0,0,0,-0.17,-0.06,0,0,0,0.03,0,0.4,0.52,0,0,0.41,0.3,-10.47,0.31,0,1.1,8.85,0,2.82,0,0,0,53.09,-9.86,92.91,0,321.97,10,0,0,0,0.91,3.09,-110.02,0,0,0,1.97,53.09,0.44,0,0.77,0,212.96,20,-0.13,197.79,0,0,3.72,0.15,159.18,0.08,3.83,53.97,7.9,0.94,0,5.39,0,0.03,0,0,0.89,0.82,0.88,1.64,0,0,1.1,0,0,0.77,0,0,2.99,208.51,0,0,0,40.59,0,0,22.45,0,0,0,2.79,29.28,84.1,0,0.23,128.21,0.87,0,4.9E-324,0,15.72,0,1.37,0,33.78,0,5.22,0.01,7.17,0,0,281,0,6.85,9.03,0,2,6.95,6.71,0,10,0.9,0,0.11,-0.06,3.36,1.02,0,-1.78,6.72,0,-10.47,6,0.3,13,0.94,-584.97,0,0,0,0,1,13,519.76,0.39,0.15,0,235.15,0,0,2.63,21.08,0,0.23,0.01,174,25.12,12.12,166.54,15.25,1.8,1.04,2.71,1.1,0,0.65,0,0,0,0.52,0,157.84,178.65,0,-0.19,2.11,0.01,0,0,0,0.9,-9.67,0,0,-7.31,0.93,0,28,0.72,1.22,0,0.55,0.05,0.9,0.02,0,0.01,0,0,20,138.95,1.1,20.3,68.14,60.6,16,0.5,0,1.03,0,7,0,0,0,0,326.55,0,0,0,6.14,0,154.41,0.05,0.11,8.25,2.13,0,68.14,0,0,0.47,0,6.55,16.38,0,44.36,2.89,0,0.55,1.9,64.07,2.13,0,6.4,0,2.1,11.77,0.63,0,28.07,0,3.36,7.53,0,0,-405.95,10,2.66,0,0.07,367.96,0,0,0.15,0,8.93,0,1.47,0,182.4,0,5.54,34.11,13.21,0.2,1.86,1.89,303.76,0.01,0,0.97,14.66,4.53,0,0,0,0,1.03,0,0,6243.16,74.59,632.15,1.33,74.58,0,0,0,0,0,1.8,0.01,0,5.02,1.45,64.43,53.27,0.52,7.28,0,0,0,0.98,0,0,17.79,0,0,53.09,9.65,0,0,0,0,1364.82,0.96,0,23.28,0,3.49,6.6,0,0,1,0,0,0,9.09,0.55,25.12,0,68.14,-0.13,0.9,0,-0.02,1.99,0,0,33.64,0,2.65,1.23,1.45,0,0.15,-0.91,0.46,0,0.6,0,3.04,16.09,0,0,2,2.05,0,0,1.84,0,26.59,0,-0.13,-0.13,0.14,1807.05,0,2.55,5.24,0,0,0,3.15,1.65,0,0,-314.58,3778.52,5.01,0.09,-4.97,237.73,0,6.21,0,0,1.08,0,-2.62,1.7,4.57,2.21,0,0.04,0,0,41.71,134.95,6.86,8,153849.95,0,5249.9,1.06,0,0,0,0,13.75,-109.5,22.9,1.76,-0.19,2.17,-0.04,65.65,0.77,0.27,0,1.1,0.85,1.77,0,0,2,53.09,0,0.02,12,0,0,0,0,0,1289.38,0,0.41,24,0,0.71,168.09,0.81,0,0,1.58,0,54.67,6.21,0,0,2.83,0,0,0,0.77,0.14,4.34,9.28,1672.76,0,0,0,0,2415.25,0,8.06,0.26,0.49,0,5.24,1.83,0,0,0.66,3.28,-0.02,3.65,0.23,0.05,75.33,62,1.95,1.05,6.21,1.26,0.13,0,1.02,0.66,0,0.42,0,9.04,1.91,2.75,2.69,33.78,4,1.14,0,1.03,0.24,-2.83,2.55,0.11,0,0,0.98,2.34,0,0,0,2.82,0.2,-1.81,0,0,0,0.67,0,-0.03,0,0,1.02,0,0,0.05,9.82,6.02,755.45,33.78,0,2.65,3.81,9849.48,0,0.24,-0.21,0,0,3.1,0,4.17,0,0.65,1.66,0,219.04,7.1,0,41.16,0,0,0,0,3.67,0,0,0,0.09,0,-0.04,1,10.03,0.01,0,0,27.82,5878.72,1.83,0,0,7.18,42.2,0.2,0,0,5.71,4.83,0.33,1.42,0,0,0.4,0,4.92,2.53,0,0,0,38.42,2.87,0,5.24,6.74,0,149.79,3867.34,64.46,0,0,0.52,11.04,4.14,4.69,7.5,0.4,1.02,0,106.44,5.89,2.22,13.07,0,0.06,0,0.05,3.29,4.97,143.41,0,0,1.99,0,0,1.1,89.33,0.04,0.16,0.01,7.06,0,0.96,0,0,0.07,0.44,28.55,35.6,8.29,4.53,3.83,9.61,0.68,1023.86,0.82,0.9,0,5.15,0.02,326.55,2744.08,0,0,0,8.92,0,0.58,0,0.79,0,6.21,8.27,3.58,-3.93,4.9E-324,0,1.03,1.09,0,0,2.87,2.16,0,0,1.96,41.71,-204.6,0,6.21,0,0,93.53,2.68,0.22,6.57,0,0.7,0.66,0,21.27,0.17,10.53,20,0,0.04,0,9.77,0,10.03,0,16.25,0,8154.38,0,0,31.7,1.35,2,0,0,0,0.42,0,0.03,0.08,-0.19,7.12,0,0,0,12,0.52,0,0,0.06,326.55,0,22.9,0.32,4436.48,0,0,3.32,0.74,0,0.52,0,0,0,79.59,25.12,10.73,0,0.55,14,6.97,2,0.01,0,4.74,0.52,1.36,8.55,0.48,7.08,0.61,2.16,6,0,0.14,0.54,0.16,0,0,0.04,5.24,0,326.55,1.1,6.45,2.57,0,0,21.72,0,0,0,43.58,2.09,0,18.86,4.36,0,0,0,0,0.15,0.19,0,3,254.05,0,4.01,0,0,0,2.69,7.53,0,1.28,185.37,-0.23,1780.56,0,3.62,0.23,0,0.38,0,0,9.77,7.06,0,56,-1.73,-3.22,0,0.11,0,68.14,0,0,7.81,1.91,-0.12,2.18,0,0,0,0,2.8,0,7.73,0,879.91,0,0.5,0,0.02,0,4.27,30.88,0,0.96,-0.49,20,0,5.24,0.46,0.44,0.43,1.14,6.45,-0.17,0,9.55,23.35,33.78,33.78,0,0,1286.07,0,0,3.37,6.21,-119.92,34.11,0.7,2.86,0,1.61,8.13,115.94,0.55,0.22,1.12,0.8,0,0,3.67,0,0,2.59,75.51,0,56.19,7.15,0,0.82,17.81,0,0.51,0,12.6,118.23,20,0.04,0,5.34,-0.06,0,0.8,0,9.72,0.47,0,68.14,0,0,1.86,25.12,0,0.01,0.11,32.53,-0.05,0.03,0,7.41,45.91,0,63.95,868.7,0,0.01,9984.55,0.6,26,1.51,0.4,5.76,0,0.79,1.02,0,0.03,0,0,1055.55,0,0,9.93,3.93,0,0.45,0,0,13.23,0,0.05,-0.1,-10.26,1.06,0,0,2.73,0.27,25.12,0,0,1.62,5.4,0.87,0,0.09,11.85,0,0.25,7.53,-0.19,0,2000047.61,0.77,0,-0.18,29.28,0,1590.08,0.62,0,0,0,0,0,3.07,0,237.73,0,0,0,9.77,0,0,0.89,6.41,249.25,778.47,0.5,2,-0.18,0,7.32,1.96,0,0,0,8.41,0.12,8.47,73.33,0,46.82,0.54,2164.98,0,0,0,2.16,0.89,0,0.21,0.55,0,0.39,0,0.01,2,0,0,0,-10.47,11,0,6015.36,0.51,6.78,0,0.89,0,0.01,1.1,0,0,0,1.07,-0.17,0,25,0,68.14,0,467.7,0.44,12.24,6.23,24.76,99.1,0,0,0,3.65,0,5.89,0.03,-0.05,10.28,0,0.31,0.44,1.01,0.95,0,5.24,23.8,0,0,5.8,8,0.04,0,5.87,0.02,0,0.93,0.86,0,0,115.99,0,0.01,0,0,0,0,2,0.87,40,0,-0.17,0,0.08,2.58,2.39,1.02,5.45,6.5,0,0.09,0,52.41,0,3.02,3.12,3.2,0.37,737.74,16,2.53,1.97,1.09,1.14,10,0,242.19,0.23,0,20,0,0,4.66,629.56,4.65,2831.12,0,-5.2,0.98,0,1.1,0.1,0.72,0.91,59.81,0,1.71,2.43,0,3.64,-0.17,0,0,-58.89,190.98,3.91,0,0.64,5.44,0,0.96,-0.16,0,0.79,0,1.28,0.68,380.18,-0.13,1.08,0,51.87,0,0,1.14,0,0,198.34,30.5,0,0,1.6,127.85,0.37,0,0,-0.06,0.15,7,1404.8,12.9,30.22,0,0,17.05,387.08,1,0,1.25,0,7.53,158.45,0,0,4.8,0,25.12,33.78,-0.01,3.54,0,1.23,0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+UMLKV0159,L,2-METHYLNAPHTHALENE,C11H10,Aromatic with multiple condensed rings,Aromatics,91-57-6,7055,CC1=CC2=CC=CC=C2C=C1,1.8153,0,1.05,0.11,-2.54,1.24,0,0.04,0,0,0,0.26,0,0,0,0,0.02,-0.13,0,0,0,0.07,0,0.1,0.49,0,0,0.62,0.3,-3.14,0.3,0,0.69,0,0,2.19,0,0,0,30.39,1.15,89.58,-0.03,320.71,7,0,0,0,0.96,2.87,111.73,0,0,0,2,30.39,0.44,0,0.73,0,54.52,20,0.34,75.5,0,0,3.45,0.08,154.44,0.11,0.96,54.14,8.5,0.73,0,6.67,0,0.02,0,0,0.87,0.56,1.25,2.2,0,0,0.9,0,0,-7.67,0,0,3.01,129.07,0,0,0,14.98,0,0,22.8,0,0,0,0.59,22.84,80.73,0,0.35,114.45,1.05,0,0,0,12.97,0,1.32,0,20.94,0,4.41,-0.13,7.22,0,0,283.16,0,5.9,9.23,0,3,6.72,7.17,0,7,0,0,-0.08,-0.05,3.84,1.11,0,0.62,6.77,0,-3.14,5,0.56,11,0.94,-498.24,0,0,1,0,0,11,0,0.5,0.26,0,236.64,0,2.12,2.61,11.14,0,0.2,0.04,108,5.29,11.52,184.92,1.33,1.57,0.9,2.39,0.86,0,0.65,0,0,0,0.48,0,156.28,150.13,0,-0.2,1.86,0.01,0,0,0,0,1.32,0,1,18.89,0.77,0,3,0.88,1.09,0,0.54,0.08,0,1.04,0,-0.17,0,0,17,138.76,0.69,16.62,42.24,0,13.5,0.5,0,1.07,0,7.17,0.01,0,0,0,58.21,0,0,0,4.18,0,163.45,-0.1,-0.08,5.73,2.07,0,42.24,0,0,0.35,0,5.41,4.96,0,37.35,2.67,0,0.56,1.16,53.43,0.46,0,6.38,0,1.45,0,0.65,0.02,19.38,0,3.59,4.47,0,0,47.48,7,2.29,0,0.64,312.17,0,0,0.27,0,7.68,0,1.21,0,205.38,0,4.57,33.36,10.84,0.15,1.65,1.94,0,-0.01,0,1.07,1.02,3.82,0,0,0,0,0,0,0,4959.44,73.97,648.25,1.11,64.89,0,0,0,0,0,0.53,0,0,3.16,0.17,32.79,34.53,0.83,7.27,0,0,0,1.02,0,0,14.99,0,0,30.39,10.62,0,0,0,0,785.88,1.08,0.02,15.63,0,0.09,6.1,0.06,0,0,0,0,0,6.05,0,5.29,0,42.24,0.34,0,0,0.02,2.32,0,0,31.18,0,2.63,1.44,1.59,0,0.14,0.93,0.35,0,0.72,0,2.89,10.78,0,0.06,1.36,2.05,0.01,1,1.06,0,22.51,0,0.34,0.34,0.28,0,0,2.06,3.84,0,0,0,2.85,1,0,0,-267.94,676.53,5.2,0.12,5.05,245,0,5.14,0,0,1.04,0.06,-2.23,1.3,4.49,2.81,0,0.04,0,0,26.78,61.5,2.99,7,8.46,0,3105.57,0.21,0,0.06,0,0,9.77,-134.26,28.12,0,-0.2,4.5,0.01,0,0.73,0.26,0,0.9,0.78,2.11,0,0,2,30.39,0,0,2,0,0,0,0,0,611.04,0,0.34,25,0,0.63,142.08,0.83,0,0,2.71,0,47.59,5.14,0,0,33.22,0,0,0,0.49,0,0,9.44,793.04,0,0,0,0,2338.55,0,3.84,0.01,0.39,0,3.84,2.43,0,0,0.6,0.62,-0.17,3.36,0.03,0,32.67,56,1.99,0.16,5.14,1.22,1.5,0,1.11,0.62,0,0.42,0,8.13,1.91,2.7,2.41,20.94,3,0.97,0,0.78,0.33,-1.58,0.98,0.17,0,0,0.73,0.85,0,0,0,2.82,0.21,0.21,0,0,0,0.76,0,-0.01,0,0,1.11,0,0,0,5.47,1.6,634.16,20.94,0.06,2.36,3.89,9036.72,0,0.24,-0.21,0,0,3.06,0,0.39,0,0.59,0.87,0,178.15,7.04,0,43.47,0,0,0,0,3.37,0,0,0,1.1,0,0.05,1,9.55,0,0,0,5.05,4969.52,2.2,0,0,6.12,39.12,-0.04,0,0,4.87,4.98,-3.86,0.17,0,0,0.5,0,4.86,2.01,0,0.01,0,24.89,0,0,3.84,3.9,0,147.81,3243.91,39.18,0,0,0.39,11.16,4.04,1.01,7.58,0.43,0,0,91.44,3.43,1.72,7.97,0,0.05,0,-0.09,2.02,0.25,95.41,0.01,0,0.32,0,0,0.9,185.31,0.03,0.2,-0.13,3.58,0.01,1.08,0,0,0.07,1.11,28.89,36.7,6.23,5.04,3.89,7,0.33,638.25,0.76,0.08,0,5.52,0.28,58.21,2517.09,0,0,0,9.09,0,0.59,0,1.01,0,5.14,6.16,4.32,10.16,0,0,0,0.66,0,0,2.39,2.38,0,0,1.31,26.78,207.77,0,5.14,0,0,31.08,2.7,0.22,5.85,0,0.7,0.6,0,13.97,0,10.78,18,-0.03,-0.01,0,0,0,4.21,0,13.71,0,6495.98,0,0,-316,0.96,1,0,0,0,0.42,0,0.03,0.15,0.08,6.99,0,0,0,10,0.39,0,0,0.06,58.21,0,24.73,0.32,1906.91,0,0,3.11,0.45,0,0.44,0,0,0,77.22,5.29,9.82,0,0.54,14,4.4,3,0,0,2.59,0.07,1.36,5.6,0.64,7.09,-7.18,2.2,10,0,0.08,0.15,0.2,0,0,0.04,3.84,0,58.21,0.9,5.36,1.57,0,0,14.34,0,0,0,23.89,1.9,0,4.99,4.44,0,0,0,0,0,0.18,0,2.97,96.77,0,0.97,0,0,0,2.68,4.47,0,0.55,155.6,0.03,1530.38,0,0.95,0.14,0,0.44,0,0,8.15,6.86,0.01,15,-3.8,-7.07,0,-0.08,0,42.24,0,0,2.97,2.02,-0.07,1.57,0,0,0,0,2.53,0,5.02,0,1010.02,0,0.5,0,-0.14,1.31,0.98,26.03,0,1.08,-0.6,20,0,3.84,0.45,0.44,0.01,1.13,5.36,0.02,0,7.64,19.63,20.94,20.94,0,0,1490.27,0,1,3.22,5.14,-69.72,28.64,0.7,2.88,0,2.17,6.05,116.89,0.55,0.23,0.99,0.07,0,0,3.38,0,0,3.27,76.05,0,56.15,7.15,0,0.08,12.75,0,0.71,0,12.25,20.16,24,0.04,0,3.89,-0.13,0,0,0,9.93,0.35,0,42.24,0,0,1.92,5.29,0,0.02,-0.08,7.57,-0.05,-0.02,-0.03,7.41,18.15,0,55.04,680.69,0,0.08,8820.04,0.74,22,1.41,0.83,6.21,0,0.51,1.11,0,0.07,0,0,1242.48,0,0,0,3.95,0,0.38,0,0,7.82,0,0.06,-0.04,-6.63,-0.59,0,0,1.66,0.27,5.29,0,0,0.86,1.98,1.05,0,0.12,11.85,2.12,0.25,4.47,-0.2,0,76.76,0.76,0,0.46,18.41,0,93.25,0.04,0,0,0,0,0,1.25,0,-132.73,0,0,0,0,0,0,0.87,6.37,3.05,830.13,0,1.5,0.25,0,7.39,1.99,0,0,0,6.45,-0.66,4.89,62.11,0,25.72,0.55,1852.24,0,0,0,1.79,0.87,0,0.4,0.03,0,0.09,0,-0.13,2.03,0,0,0.09,-3.14,8.84,0.05,5186.55,0.48,2.51,0,0.61,0,0.02,0.69,0,0,0,1.25,0.02,0,21,0,42.24,0,461.95,0.44,14.04,4.41,19.27,49.48,0,0,0,3.39,0,0,-0.05,-0.04,10.73,0,0.24,0.59,0.83,0.92,0,3.84,18.88,0,0,4.69,6,0.04,0,5.9,0,0,0.93,0.08,0,0,93.6,0,0.01,0,0,0,0,0,1.05,34,0,0.02,0,0.09,2.16,2.4,1.11,2.95,5.5,0,1.1,0.01,44.6,0,2.98,3.15,-2.3,0.35,250.51,15,2.54,0,1.12,1.13,7,0,132.86,0.23,0,17,0,0,5.14,626.18,0.66,554.75,0,0.71,0.9,0,0.69,0.22,0.82,0.68,50.33,0,1.62,1.58,0,0.22,0.02,0,0,-72.2,161.66,0.23,0,0.8,0.99,0,1.08,0.22,0,1.03,0,1.95,0.43,382.37,0.34,1.2,0,51.05,0,0,1.13,0,0,36.13,22.1,0,0,1.25,-71.38,0.46,0,0,-0.13,0.12,2.76,1179.24,16.17,30.2,0,0,-169.93,317.5,0,0,1.71,0,4.47,173.36,0,0,5.28,0,5.29,20.94,-0.01,2.89,0,1.25,0,0,0,23.36,0,1.43,20.44,3.9,20.94,2.25,0,0.73,0,0,0,0.95,0,0.81,46.07,0.44,88.67,-3.26,0,0,0,0.72,1.05,0,0,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+UMLKV0163,L,INDENE,C9H8,Aromatic with attached unsaturated (but not aromatic) rings,Aromatics,95-13-6,7219,C1C=CC2=CC=CC=C12,1.3577,0,0.94,0.14,-3.18,1.21,0,0.3,1,0,0,0.34,0,0,0,0,-0.11,1.13,0,0,0,0.07,0,0.12,0.52,0,0,0.33,0.31,-3.69,0.29,0,0,0,0.12,1.71,0,0,0,20.79,-4.52,83.75,-0.06,320.8,6,0,0,0,0.76,2.07,0,0,0,0,1.88,20.79,0.44,0,0.64,0,81.85,17,0,0,0,0,3.3,0.2,110.32,0,0.04,0,8.3,0.29,0,4.41,0,0,0,0,0.84,0.1,1.15,2.09,0,0,1.01,0,0,-8.95,0,0,2.82,108.97,0,0,0,1.02,0,0,22.7,0,0,0,0.32,15.15,67.49,0,0.51,92.06,0.94,0,0,0,9.29,0,1.39,0,14.2,0,3.79,-0.23,7.16,0,0,286.28,0,4.11,8.91,0,3,0,0,0,6,0,0,0.06,-0.04,3.97,0,0,-1.06,6.83,0,-3.69,4,0.1,9,0.94,-350.54,0,0,1,6.58,0,9,0,0.58,0.34,0,238.84,0,0,1.78,7.03,0,0.15,0,70,15.63,10.6,0,0,1.58,0.7,1.7,0.62,0,0.66,0,0,0,0.53,0,157.17,121.61,0,-0.17,1.47,0.01,0,0,0,0,-6.21,0,0,0,0.57,0,0,0.97,0.88,0,0.54,0.09,0,0,0,-0.31,0,0,14,138.5,0,7.81,28.79,0,11,0.25,0,0.88,0,6.35,0,0,0,0,140.64,0,0,0,3.6,0,184.92,-0.22,0.06,3.24,1.74,0,28.79,0,0,0.38,0,4.6,9.09,0,30.32,2.45,0,0.49,0.89,43.59,0.76,0,6.34,0,1.32,0,0.61,0,21.45,0.01,3.97,4.45,0,0,-186.18,6,1.5,0,0,205.31,0,0,0.22,0,6.1,0,1.03,0,177.99,0,3.53,27.66,6.25,0.25,1.66,1.81,0,-0.02,0,0.97,0,3.21,0,0,0,0,1.12,0,0,3042.36,63.49,593.84,0.78,54.52,0,0,0,0,0,0,0,0,2.32,2.26,22.83,14.02,0.45,7.29,0,0,0,0.83,0,0,12.19,0,0,20.79,8.05,0,0,0,0,444.2,1.17,0.05,9.5,0,0.01,6.85,0.02,0,1,0,0,0,3,0,15.63,0,28.79,0,0,0,0,2.77,0,0,28.3,0,2.34,0.94,1.42,0,0.11,0,0.34,0,0.91,0,2.71,5.71,0,0.02,0,2.06,0,0,0.76,0,18.56,0,0,0,0.29,0,0,1.04,3.2,0,0,0,2.31,0,0,0,-188.51,0,5.24,0.14,0,245.75,0,4.88,0,0,0.89,0.02,-1.57,0.64,4.29,3.05,0,0.05,0,0,17.8,0,2.22,6,222224.96,0,924.59,0,0,0.02,0,0,0,315.49,27.79,0,-0.17,0,-0.03,0,0.64,0.26,0,1.01,0.7,3.56,0,0,2,20.79,0,0,0,0,0,0,0,0,312.89,0,0,21,0,0.49,116.06,0.75,0,0,1.41,0,38.12,4.88,0,0,0,0,0,0,0.03,0,0,9.23,118.11,0,0,0,0,1558.72,0,2.79,0,0.39,0,3.2,4.18,0,0,0.48,0.86,1.02,3.19,0.04,0,5,46,1.86,1.49,4.88,1.07,0,0,0,0.54,0,0.39,0,6.65,1.87,2.41,2.04,14.2,3,1.07,0,0.49,0.19,-0.38,0.01,0.1,0,0,0.41,0,0,0,0,2.74,0.22,-0.83,0,0,0,0.89,0,-0.02,0,0,0,0,0,0,3.14,0,512.75,14.2,0.02,1.94,3.87,6407.62,0,0.25,-0.2,0,0,2.89,0,0.07,0,0.48,0.35,0,134.59,6.92,0,41.97,0,0,0,0,3.21,0,0,0.06,0,0,-0.05,0.33,8.96,0,0,0,0,4060.32,2.37,0,0,4.41,34.52,-0.03,0,0,4.48,4.55,-6.83,0,0,0,0.71,0,4.67,0.93,0,0,0,19.49,0,0,3.2,0,0,121.36,2620.49,25.82,0,0,0.45,4.74,3.85,0.07,7.31,0.29,0,0,74.67,2.32,1,4.57,0,0.06,0,-0.19,1.45,8.52,100.53,0,0,0.19,0,0,1.01,0,0.03,0.2,-0.23,0,0,1.17,0,0,0.07,0.89,29.67,36.23,3.88,4.49,3.88,4.91,0.42,194.18,0.67,0,0,4.86,0,140.64,2070.16,0,0,0,8.87,0,0.57,0,1.04,0,4.88,3.84,1.65,0,0,0,1.12,0.47,0,0,1.8,2.13,0,0,1.1,17.8,0,0,4.88,0,0,0,2.73,0.21,4.69,0,0.7,0.48,0,8.45,0,10.56,11,0,-0.01,0,0,0,1.95,0.01,11.17,0,5466.23,0,0,-368.46,0.44,0,0,0,0,0.39,0,0.04,0.38,-0.17,6.72,0,0,0,8,0.45,0,0,0.06,140.64,0,27.79,0.32,0,0,0,2.69,0.32,0,0.45,0,0,0,55.16,15.63,7.75,0,0.54,9,3.96,2,0,0,1.12,0.04,1.36,3.85,0.75,7.08,-12.71,2.2,8,0,0,0.48,0.2,0,0,0.05,3.2,1,140.64,1.01,4.47,1.13,0,0,8.68,0,0,0,15.53,1.69,0,13.06,4.19,0,0,0,0,0,0.18,0,2.79,6.35,0,0.05,0,0,0,2.38,4.45,0,0.12,125.83,-0.15,1191.6,0,0.51,0.1,0,0.32,0,0,6.73,0,0,0,33.93,63.1,0,0.06,0,28.79,0,0,1.41,1.94,-0.1,1.4,0,0,0,0,2.25,0,2.33,0,1155.16,0,0.5,0,0.01,0,0,21.17,0,1.17,1.41,13,0,3.2,0.45,0.44,0.01,1.1,4.47,-0.11,0,5.76,15.9,14.2,14.2,0,0,0,0,0,3.04,4.88,-68.58,23.15,0.7,2.54,0,2.06,2.78,119.44,0.56,0.24,0.79,0.09,0,0,3.23,0,0,0.55,76.85,0,56.09,7.15,0,0.1,13.59,0,0.58,0,5.51,0,15,0.05,0,0,1.13,0,0,0,9.72,0.38,0,28.79,0,0,1.79,15.63,0,0.01,0.06,0,-0.04,0.02,-0.04,7.4,2.22,0,34.31,385.28,0,0,7372.59,0.84,18,1.2,0,6.25,0,0.1,0,0,0.02,0,0,0,0,0,0,3.71,0,0.32,0,0,4.59,0,0.07,1.04,-7.86,0.28,0,0,1.2,0,15.63,0,0,0,1.67,0.94,0,0.18,11.85,0,0.25,4.45,-0.17,0,48.31,0.6,0,0,15.15,0,0,0.05,0,0,0,0,0,0,0,63.1,0,0,0,0,0,0,0.84,4.28,0,883.48,0,1,0,0,7.19,1.85,0,0,4.6,4.02,0.04,5.5,49.28,0,16.76,0.56,1539.5,0,0,0,1.52,0.84,0,0.23,0.04,0,0.11,0,-0.23,1.91,0,0,0,-3.69,6.33,0,4283.21,0.51,0.89,0,0.61,0,0,0,0,0,0,1.49,-0.11,0,17,0,28.79,0,475.46,0.44,12.26,3.3,9.33,44.1,0,0,0,3.09,0,0,-0.03,-0.01,4.52,0,0.06,0.68,0,0.65,0,3.2,15.71,0,0,3.17,4,0.05,0,5.74,0,0,0.94,0.1,0,0,65.36,0,0.01,-0.01,0,0,0,0,0.94,28,0,-0.11,0,0.11,1.22,2.34,0,0,4.5,0,0,0,36.8,0,2.81,3.16,1.89,0.39,0,0,2.49,0,1.08,1.1,6,0,33.59,0.22,0,14,0,0,4.66,652.62,0.16,0,0,-3.34,0.78,0,0,0.3,0.97,0.34,39.81,0,1.4,1.04,0,6.21,-0.11,0,0,169.66,132.35,6.68,0,0.91,0.29,0,1.17,0,0,1.09,0,1.5,0.43,388.86,0,0,0,49.86,0,0,1.1,0,0,0,15.64,0,0,1.32,33.93,0.53,0,0,1.13,0.1,1,953.48,18.67,30.16,0,0,-198.15,257.65,1,0,1.6,0,4.45,0,0,0,4.69,0,15.63,14.2,0.03,2.35,0,1.18,0,0,0,15.17,0,1.43,16.55,3.89,14.2,2.26,0,0.64,0,0,0,0.92,0,0.56,32.44,0,56.33,7.66,0,0,0,0.73,0.94,0,0,31.08,0.02,2.4,0,14.2,3.35,1,576.84,404.72,8.03,0.02,0,218.63,1.47,0,8.75,1.17,0.1,0,0,0,14.2,10.67,26.81,0,0.34,0,0.55,0,4.17,0,51.88,0,0,1,69.01,0.51,0,142.77,-0.04,1.16,0,2.54,145.9,0.96,0,3.92,0,-0.23,1.22,0,-5.24,0,140.64,0,-27.76,0,0,0,0,4,0.13,0,0,0,32.4,0,3.89,0,28.66,4.81,0,0,0,5.48,5,67.49,0,0,1.61,20.79,1.19,16.96,0.64,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+UMLKV0164,L,FORMIC ACID,CH202,Organic Acid,,64-18-6,284,C(=O)O,1.0535,0,0,0.69,-8.48,-2.44,0,0,0,0,0,0.25,-0.01,197.84,0,0,-0.05,0,0,0,0,0,0,0.66,0.41,0,1,0,0.24,-0.54,0.71,0,0,0,0,0,0,0,0,5.19,-0.19,33.9,0,367.96,1,0,0,0,3.39,-0.3,0,0,0,0,1.38,2.72,0.85,0,0.74,0,5.26,0,0,0,2,0,1.99,0,5.46,0,0,0,0,0,0,1.33,0,0,0,0,1.13,3.27,0.24,0.38,0,0,0.92,0,0,0,-0.44,0,1.18,65.11,0,0,1.04,0,0,0,21.61,1.04,0,0,0,0,0,0,0,-16.23,0,0,0,0,1.91,0,0,0,1.84,0,1.78,0,8.09,0,0.23,200.55,0,0,4.17,0,0,0,0,0,1,0,0,0,-0.07,0,0,0,-2.16,9.2,0.39,-0.64,1,0,3,1.11,27.78,0,0,0,0,0,1,0,1,0.25,0,183.69,0,0,0,1.62,-2.16,0,0,6,1.4,6.58,0,0,0.39,0,0,3.2,0,0.59,0,0,0,0,0,0,47.68,0,-0.14,0,-0.08,0,0,0,0,-20.61,0,0,0,0,0,0,0,0,0,0.58,0,0,0,0,0,0,0,3,161.25,0,0,3.33,0,3,0.5,0,1.37,0,2.2,0.06,0,0,0,5.39,0,0,0,0.53,8.36,0,0,0,0.1,4.5,0,2.99,0,0,2.25,0,1.82,1.75,0,12.3,1.35,0,0.19,0,8.57,0,0.85,14.56,0,2.02,0,0.46,0,58.56,0,0,0.44,0,0,-82.42,0,0,1,0,0,0,0,0,0,2.71,0,0.29,0,56.55,0,33.2,0,0,0,0.38,1.02,0,0,0,0.42,0,0.49,0,0,0,0,0,0,0,0,6.97,0,0,2.83,0,0,0,0,0,0,0,0,2,0.12,1.4,0,0,9.85,0,0,0,1.3,0,0,2.76,0,0,2.72,0,0,0,0,0,50.28,0,0,0.44,0,0,2.45,0.1,0,0,0,0,0,0,0,1.8,0,5.68,0,0,0,0,-7.66,0,0,16.19,0,0.38,0,0.49,0,0,0,0.42,0,0,0,1.39,0,0,0.18,0,1.64,0.06,0,0,0.5,4.91,0,0,0,0,0,0,0,1.05,0,4.41,0,0.11,0,4.41,0,11.5,0,0,0.41,0,123.79,0,0.11,0,2,1.21,0.18,0.1,0,2.2,2.32,0,-0.22,0,0,2.73,0,0,1,666666.67,0,0,0,0,0.16,0,0,0,0,0,0,0.33,0,-0.03,0,0.75,0.33,0.02,1.22,0.82,26.73,0,0,0,3,0,0,0,0,0,0,0,0,44.67,0,0,0,0,0.63,46.01,0.58,0,0,0,0,8.69,0.07,15.25,0,0,0,0,0,3.25,0,0,4.85,0,0,0,0,0,17.14,0,0,0,0.38,0,1.15,16.19,0,0,0.63,0,0,1.75,0.53,0,0,6,1.45,0.13,0.13,0.42,0,0,0,0.45,0,0.89,0,0,5,0.18,1.45,3.51,1,0.63,0,2.94,0,-2.88,0,0.25,0,0,2.87,0,0,0,0,8.5,0.66,-0.12,0,0,0,0,0,0.06,0,0,0,0,0,0,0.27,0,234.57,2.06,0.18,1.22,3.2,113.1,0,0.19,-0.35,0,0,1.06,0,0,0,0.61,0.93,0,5.61,0,0,0,0,0,0,0,1.37,0,0,0,0,2,0,1,6.18,0,0,0,0,918.47,2.32,0,0,0.56,16.89,0,0,0,0.28,0,0,0,0,0,0,2,2.2,0,0,0.06,0,11.15,0,0,1.05,0,0,0,867.53,4.73,0,0,0,0,1.95,0,3.5,0,0,0,57,7.96,0,0,0,0,0,0,3.71,0.95,24.96,0.05,0,0,0,0,0.62,0,0.09,1.36,0,0,0,0,0,0,0,0,0,0,1.08,0,2.94,1.2,0,0,0.78,0,0,0,0,4.2,300.33,0,0,0,3.89,0,0.48,0,0,1,0.09,1.12,0,0,0,0,0,0.64,0,0,-0.31,4,0,0,0,2.83,0,0,0.13,6.89,0,0,1.3,6.64,1.4,1.04,0.98,0.61,0,0.42,0,4.57,0,-2.89,0,0,0,0,0,0,2.97,0,370.1,0,0,0,0,1,0,0,0,0.89,0,0,0,-0.08,0,0,0,0,1,0,0,0,0,4.2,0,0,0.25,0,0,8.36,0,0.53,0,1.04,0,0,0,2.73,1.69,0,0,0.57,0,0.5,0,0,0,0,0,0.88,1.35,1,0,0,0,3,0,0.5,0.07,1.36,0,0,-0.59,2.8,0,4.37,0.73,1.41,3.02,0,0,0.41,0.06,0,0,1.87,0,0,4.35,0,0,0,0.5,0,0,0.11,-0.19,0.41,0,0,0,0,0,0,0.39,0.43,0,2.32,39.34,-0.05,285.29,0,0,0.25,0,0,0,8.7,3.07,0,0,0,0,0,0,0,1.04,3.16,0,0,0,0,1.38,0,0,0,0,0,1.02,0,0,0,0,0,0.39,0,-0.44,0,0,4.7,0,0,0,0,0,1.89,0.71,0.41,0,0.96,1.41,-0.05,0,3,5.42,2.57,1.74,0,0,0,0,0,1.61,0.05,-74.92,4.41,1.21,0.35,0,0.37,0,130.42,0.42,0.66,0,0,0,0,1.3,0,0,0,131.65,0,34.12,9.54,0,0,21.97,0,0,0,0.05,0,0,-0.51,0,0,0,0,0,0,4.17,2.25,37.3,3.15,0,0,1.03,1.46,0,0,0,0,0.05,0,0,7.87,0,0,0,0,0,0,495.15,0.6,4,0,0,0,0,0,0,0,0,0,1,0,0,0.59,0,0,0,0.15,0,0,0.26,0,-0.61,0,-36.59,0,2,0,2.66,0,1.4,0,0,0,0,0,0.5,0.55,12,0,0.14,0.51,0.41,0,2000000,2.05,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.88,0,0,0,0,0,0,0,3.22,0.71,0,0,0,1.11,-11.56,5.09,34,0,1.95,0.5,412.56,0,-0.13,0,0.33,1.11,0,0.25,0,0,0.59,0,0,1.22,0,0,0.57,-0.51,1.51,0,708.94,0.37,0,0,0.9,0,0,0,0,-0.05,0,-10.14,-0.47,1,5,0,2.99,0,479.1,0.89,1.82,8.96,0.01,15.09,0,0,0,0.8,0,0,-0.75,-1.44,0.01,0,0,1,0,0,0,1.05,-0.25,0,0,0,2,-0.22,0,31.41,0,0,1.08,0,8.7,0,4.73,0,0.25,0,0,0,0,0,0,2.02,0,-0.2,8.7,0,0,18.2,0,0,1.17,0,0,0.03,4.33,0,0.42,2.59,0,0.54,0,0,14.25,0,0,0,1,0,0,-0.34,0,3,0,0,1.29,0,0,0,0,-22.06,0.53,0,0,0.18,0,4.46,91,0,0,0,0,0.82,-0.6,0,0,0,36.66,0.65,0,0.6,0,0,0,0,0,0,0,0,0.72,245.61,0,0,0,-30.65,0,0,0.03,0.5,0,0,4.64,0,0,1.7,0,1,0,0,0,1.24,0,170.59,21.36,46.91,0,0,0,16.19,0,0,0.3,0,0.43,0,0,0,0,0,1.4,2.12,0,0.98,0,0,8.36,0,0,1.91,0,0.35,5.55,2.87,1.75,2.07,0,0.74,0,0,0,1.47,0,0,1.67,0,0,0,0,0,0,1.15,0,0,0,0,0,0,0,1.74,2.05,0,261.79,33.87,3.5,0,0,39.41,0.25,0,3.14,0.49,0.27,0,0,0,2.68,1.47,-40.56,0,0.26,0,0.54,8.36,2.58,0,11.61,0,0,0,75.08,0.67,0,177.24,-0.54,1.53,0,0.89,25.79,1.08,0,0,0,0,0,0.03,5.75,0,5.07,0,-17.36,0,0.35,0,1,1,0,0,0,0,1.59,0,4.46,0,4.96,0,0,0,0,0.27,1.5,0,0,0,0.38,7.83,1.61,7.61,0.75,0,666666.67,0,0,1.5,0,0,0,1.24,1.94,1.63,0.72,0,0,0,0,0,0,3.47,0.27,0.5,0,3.16,4,0,5.56,1.11,0,0,0,0,0,0,1.18,0,0.43,1,0,0,0,0,0.12,0,0.01,0,5.94,0,-0.25,658.23,0,1,262.2,6.89,0,0,0,0,0,0,0,0.89,0,0,0,0.98,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.32,6,0,0.12,0,8,0,0,0,0,0,2.06,0.22,0,0.04,0,0,13.89,0,0.91,0,0.55,0,0,0,0,0,0,0.41,0,-0.32,1.76,3.25,0,0,0,-10.61,0,0.97,0.58,0,1,0,0,0,0,0,0,0,0,0,0.24,0,1.16,1.36,0,-0.51,0,5.46,40.8,3.39,0,0,0.4,0,0,0,0,0,0,0,0,4.2,2.06,0,0,0.15,1.13,0,802.21,0,0.31,0,0,0.9,0,0,1.06,-0.23,0,0,0,1.99,1.49,0,0,0,0,21.36,0,0,4.35,-0.69,0,1.53,-0.01,123.97,0,11.79,1.01,0.71,15.35,0,0,0,0.85,0,0,0.5,0,0,0,0.99,0.19,0,0,1.03,0,0,0.43,1.39,0.42,0,0,0.79,0,-0.16,0.89,0,0,0,0.49,0,0,0.49,0,28.72,1.26,0,0,235.51,9.1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+UMLKV0165,L,ACETIC ACID,C2H402,Organic 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+UMLKV0166,L,PROPIONIC ACID,C3H602,Organic 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+UMLKV0194,L,METHYL FORMATE,C2H4O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,107-31-3,7865,COC=O,0.3134,0,0,0.27,-8.31,-7.24,0,3.01,0,0,0,0.2,0.01,111.65,0,0,0.6,0,0,0,0,0.11,0,0.25,0.57,0,0,0,0.35,-0.87,0.5,0,0,0,0,0.59,0,0,0,10.39,6.2,45.23,0.06,361.47,1,0,0,0,0.5,-0.21,0,0,0,0,1.52,5.61,0.69,0,0.74,0,10.15,1,0,0,2,0,2.81,3.07,10.32,0,0,0,12.52,1.1,0,1.3,0,0,0,0,0.82,1.03,0.41,0.47,0,0,1.26,0,0,2.05,-0.28,0,1.8,125.47,0,0,0,0,0,0,22.17,0,0,0,0,4.97,0,0,2.81,119.23,0,0,0,0,2.95,0,0,0,3.7,0,2.44,-0.15,7.7,0,0,195.3,0,0,5.51,0,0,0,0,0,1,0,0,0,0.07,0,0,0,-1.55,7.5,0.33,-0.85,1,0,4,1.04,-188.71,0,0,0,0,0,2,0,0.8,0.2,0,175.52,0,1.31,0,2.47,-2.16,0,0,14,2.17,7.54,0,0,1.08,1.52,1.21,0.41,0,0.56,0,0,0,0,0,185.05,68.66,0,0.07,0,-0.16,0,0,0,0,10.58,0,1,0,1.47,0,0,0,1.22,0,0.62,0,0,0,0,0.34,0,0,6,153.22,0,0.53,7.05,0,3.75,0.33,0,0.27,0,2.64,0.03,0,0,0,7.92,0,0,0,1.15,8.95,0,-0.58,0,0,4.63,0,6.3,0,0,1.63,0,1.94,2.54,0,16,1.46,0,0.27,1.09,13.34,0,0.37,14.5,0,1.78,0,0.7,0,44.28,0,1.28,0.86,0,0,105.77,0,0.94,0,0,48.57,0,0,0,0,3.41,0,0.44,0,152.34,0,30.47,8.57,0,0,1.06,1.19,0,-0.02,0,0.82,0,0.88,0,0,0,0,0,0,0,0,13,183.24,0,7.44,0,0,0,0,0,0,0,0,3,0,4.09,0,0,8.84,0,0,0,0.4,0,0,4.56,0,0,5.62,0,0,0,0,0,96.43,0.02,0,1.46,0,0,2.72,0.12,0,0,0,0,0,1.11,0,1.98,0,12.28,0,0,0,0,-19.01,0,0,19.17,0,0.41,0,1.16,0,-0.19,0,0.45,0,3.38,0,1.61,0.53,0,0.11,0,1.72,0.03,0,1.06,0.5,6.87,0,0,0,0,0,0,0.27,1.64,0,4.87,0,0.33,0,4.87,0,-78.84,0,0,0.42,0,114.32,0,0.87,0,2,1.21,0.11,-0.93,0,2.71,2.41,0,-0.01,0,0,5.16,0,0.06,2,2.11,0,0,0,0,0.11,3.86,0,0,0,0,0,-1.06,0,0.1,0,0.73,0.29,0,1.11,0.76,23.05,0,0,0,6.17,0,0,0,0,0,0,0,0,74.23,0,0,0,0,0.66,60.02,0.76,0,0,0,0,13.07,0.51,12.81,0,0,0,0,0,1.21,0.33,0,5.99,0,0,0,0,0,240.59,0,0.1,0,0.53,0,1.81,7.88,0,0,0.6,0,0,2.57,0.12,0,0,10,1.56,0,0.96,0.4,0,0,0,0.46,0,0.86,0,0,3.63,0.93,0.4,8.64,2,1.1,0,0.38,0,0.18,0,0.17,0,0,0.42,0,0,0,0,5.14,0.5,0.99,0,0,0,0.43,0,-0.03,0,0,0,0,0,0,0.62,0,353.75,3.48,0.11,0.08,3.29,761.68,0,0.46,-0.34,0,0,1.26,0,0,0,0.6,1.38,0,25.48,0,0,0,0,0,0,0,2.5,0,0,0,0,4,0,0.5,6.89,0,0,0,0,1404.15,2.41,3.86,0,1.1,20.71,0,0,0,1.26,0,-6.48,0,0,0,3.38,2,2.83,0.08,0,0.03,0,12.47,0,0,1.64,0,0,26.42,1364.16,8.58,0,0,0,0.2,2.4,0,4.55,0,0,0,52.5,2.91,0,0.33,0,0,0,-0.11,5.24,0,64.66,0.03,0,0,0,0,0,0,0.06,1.95,-0.35,0,0,0,0,0,0,0.22,27.06,0,1.91,0,3.07,2.24,1.26,0,0.76,0,0,0,0,8.66,483.92,0,0,0,5.19,0,0.6,0,0,0,0.72,1.87,0,0,0,0,0,0.69,0,0,-0.06,4.4,0,0,0.68,5.17,0,0,0.96,0,0,0,1.46,3.81,1.39,0,1.08,0.61,0,1.38,0,6.15,0,-0.08,0,0,0,0,0,0,4.51,0,765.83,0,0,53.13,0,2,0,0,0,0.86,0,0,4.36,-0.04,0,0,0,0,1,0,0,0,0,8.66,0,6.91,0.29,0,0,8.95,0,0.69,0,0.89,0,0,0,5.16,2.02,0,0,0.59,1,0.93,0,0,0,0.19,2.51,1.03,1.83,0.8,8.09,8.86,0.38,3,0,0.67,0,1.95,0,0,-0.93,4.59,0,8.52,0.02,1.91,4.49,0,0,1.38,0.03,0,0,4.14,0.1,0,0.85,0,0,0,0.5,0,0,0.17,-0.12,0.64,0,0,0,0,0,0,0.42,0.86,0,3,62.37,0.62,428.99,0,0,0.4,0,0,0,0,4.05,0,0,0,0,0,0,0,0,6.55,0,0,0,4,1.14,0.74,1,0,0,0,0.94,0,0.76,0,0,0,0.42,0,-0.02,0,0,7.79,0,1.11,0,0,0,3.07,0.64,0.41,0.03,0.99,1.91,-0.14,0,4,8.15,5.94,3.4,0,0,0,0,0,1.95,0.35,-54.93,8.25,1.08,1.21,0,0.5,0,117.5,0.42,0.5,1.56,0.19,0,0,2.51,0,0,0,100.57,0,40.72,8.58,0,0.2,17.03,0,0,0,0.62,0,0,-0.12,0,0,0,0,0,0,5.67,1.63,26.3,6.55,0,0,1.17,2.13,0,0,0,0,-0.19,0,-0.41,7.8,0,0,2.94,0,0,0,1143.23,0.54,7,1.19,0,0,0,1.8,0,0,0,0,0,0,0,0,0,1.1,0,0.14,0,0,0.83,0,-1.03,0,-27.26,0,2,0,3.59,0,2.17,0,0,0,0.03,0,0.5,0.54,11.99,1.31,0.18,0.83,-0.93,0,8.45,1.21,0,0,0,0,0,0.14,0,0,0,0,0,0,0,0,0,-0.07,0,0,0,0,2.34,0,0,0,0,-0.75,0,0,4.23,1.22,0,0,0,1.93,-0.57,5.19,36,0,4.29,0.56,624.92,0,-0.02,0,0.64,1.54,0,0.28,0.1,0,0.21,0,0.33,1.47,0,0,0.5,-0.87,2.64,0,1792.92,0.72,0,0,0.96,0,0,0,0,-0.02,0,-0.33,-0.13,0,8,0,6.31,0,443.48,0.86,2.58,3.78,0.65,38.26,0,0,0,1.5,0,0,-0.51,0.04,0.18,0,3.29,0.8,0,0,0,1.64,0.38,0,0,0,3,-0.47,0,11.42,0,0,1.02,0.21,0,0,8.58,0,0.2,0,0,0,0,1,0,3.02,0,0.57,0,0.5,0.5,9.16,0,0,1.67,0,0,0.03,8.47,0,0.47,2.9,0,0.3,0,0,5.25,0,0.5,2.33,1,0,0,-1.14,0,6,0,0,3.35,630.11,0,0,0,-5.68,0.58,0,0,0.22,0.43,0.93,73.25,0,1.17,0.59,0,0,0.26,0,0,0,58.57,0,0,0.54,0,0,0.45,0,0,0,0,0,0.6,245.02,0,0,0,-133.1,0,0,2.39,0,0,0,9.5,0,0,1.55,0,0.8,0,0,0,1.56,0,325.8,21.91,44.22,0,0,-38.87,38.5,0,0,0.36,0,0.86,0,0,0,0,0,2.16,3.76,0,1.18,0,0.49,8.95,0,0,4.11,0,0.67,8.44,3.01,3.4,2.03,0,0.73,0,0,0,1.38,0,0,4.38,0,24,0,0,0,0,1.01,0,0,0,0,0,0,0,3.4,2.88,4,249.49,193.26,4.71,0.47,0,88.4,0.74,0,7.25,0.08,0.32,0,0,0,5.95,3.26,-2.33,0,0.18,0,0.64,8.95,3,0,19.25,0,0,0,48.39,0.64,0,179.29,-0.16,1.51,0,0.86,131.61,0.67,0,0,0,0.22,2.07,0,-15.77,0,8.07,0,-16.75,0,0.35,0,1,1,0.64,0,0,0,4.58,0,4.36,0,8.64,0.37,0,0,0,0.93,2.25,10.25,0,0,1.09,15.48,1.46,12,0.73,0,2.11,0,0,2.97,0,0,0,2.07,2.3,0.82,1.4,0,0,0,0,0,0,8.64,0.41,0.5,0,3.77,10,0,8.32,1.4,0,0,0,0.23,0,0,0.5,0,0.86,1,0,0,0,0,-0.36,0,0.56,0,12.68,0,0.38,804.53,0,0.94,367.51,0,0,0,0,0.5,0,0,0,0.56,0,0,0,5.79,0,2,0,0,0,0,0,0,0,0,0,3.05,0,0,0,2.57,0,1.72,10,0,0.12,0,22,0,0,0,0.35,0,3.48,0.2,0,0.03,0,0,-37.74,0,1.74,0,0.42,0,0,0,0,0,0,1.35,0,0.01,2.24,3.38,0,0,0,0,0,1.57,0.2,0,2,0,0,0,0,0,0,0,0,0,-0.08,0,1.2,1.86,0,-0.87,0,10.32,58.09,3.05,0,0,0.49,0,0,0,0,0,0,0,0,8.66,3.49,0,0,0.63,1.3,0.12,1367.13,0,0.27,0,0,0.85,0,0,0.94,0.2,0,0,0,0.94,2.51,0,0,0,0,21.91,-13.29,0,0.85,-1,0,1.54,-0.03,92.84,0,12.23,0.55,0.5,18.1,0,0,0,0.69,0,0.1,0.38,0,-2.21,0,1.08,0.03,0,0,1.21,0,0,-5.13,1.63,0.43,56.55,0,0.58,0,-0.09,0.86,0,0,0,0.84,0,0,2.01,0,28.31,2.58,0,0,327.55,8.37,0,0,0,0,0.74,0,0,4.1,0,0,0,0,0.27,4.63,212.07,2.8,0,0,2.58,4.02,0,3.61,0,0.5,1072.52,0,339.29,0,0,0,7.16,0.5,18.16,0,0,18.35,0.46,0.18,0,0,0,2,1.65,0.64,0,8.95,0,3.86,0.01,0.49,0,0,0.51,0,1.5,1.78,19.44,0,0,0,0,0,3.3,1.21,1.82,-0.28,2.56,0,0.67,0,0,0,0,0.67,0,0,0.38,0.41,0.71,-0.87,14.5,0,0,0,0,0,0,0,0,-0.16,0,0.68,0,0,0,0,0,0,0,0,0.62,0.41,0,0,10.2,0,0,0,0,0.07,0,1.21,0.66,0,0,0.13,0,0,0.01,0,0,0,0,2.88,0,3.76,0,0,0,0,0,0,0.37,0,1.05,0,0,6.48,0,1110.31,0.42,0,-1,15.5,0,6.56,0,0,4,0,0,0,0,0,0.27,0,0,109.71,0.77,1.6,0,0,0,-0.84,0,0.18,0,0,19.25,0.03,0.5,0,7.22,0,0,0.16,-1.03,0,0,3.38,0.73,1.1,1.31,0,0,51.43,0,0,6.3,0,0,0,0,0,0,0,0,0,0,8.45,0,0,0.38,5.17,0,3.86,0,0.38,2.39,-0.8,153.17,0,0,3.41,0.38,0,0,0,0.08,0.08,0,1.52,0.38,1,89.27,0,1.5,0,0,0,0,0,-0.18,5.62,0.06,0,2.5,0,12.47,0,180.41,0,0,0,0,-0.8,0.28,0.17,0,2.58,0.57,0,0.73,0.86,0.38,1.03,0,0,0.06,0.75,0,0,0,0.01,0,0.19,0,0,0,3,0.59,0,1.59,1.08,183.61,0.84,0.4,48.12,-56.84,0,1.21,0,0,0.68,433.03,0.45,16.01,0,1.26,1.39,0,170.52,0 +UMLKV0195,L,METHYL ACETATE,C3H6O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",Esters,79-20-9,6584,CC(=O)OC,0.3511,0,0,0.4,-5.54,-6.92,0,0.47,0,0,0,0.16,0,95.91,0,0,0.09,0,0,0,0,0.11,0,0.36,0.4,0,0,0.41,0.25,-1.3,0.45,0,0,0,0,1.41,0,0,0,13.73,1.52,55.94,-0.12,347.5,0,0,0,0,0.53,0.18,0,0,0,0,1.63,8.41,0.62,0,0.79,0,36.76,2,0,0,2,0,2.95,0.63,14.92,0,0,0,12.57,0.08,0,1.27,0,0,0,0,0.76,0.94,0.68,0.56,0,0,0.93,0,0,-5.24,-0.2,0,2.68,150.12,0,0,0,0,0,0,25.34,0,0,0,0,10.95,5.25,0,0.94,195.16,0,0,0,0,4.43,0,-0.25,0,5.86,0,2.92,-0.92,8.7,0,0,202.01,0,2.04,6.83,0,0,0,0,0,0,0,0,0.35,-1.17,0.48,0,0,10.03,6.73,0.28,-0.84,1,0,5,1.01,-159.53,0,0,0,0,0,3,0,0.59,0.16,0,171.8,0,1.36,0,3.55,-2.16,0,0,19,2.79,8.3,0,0,1.24,0.27,1.21,0.08,0,0.55,0,0,0,0,0,163.81,89.64,0,-0.68,1,-0.11,0,0,0,0,8.76,0,2,0,0.08,0,0,0.14,0.53,0,0.63,0,0,0,0,-0.58,0,0,9,150.56,0,2.32,11.38,0,4.25,0.33,0,0.27,0,3,0.01,0,0,0,11.02,0,0,0,1.79,9.59,0,-0.55,0.8,0,6.4,0,10.53,0,0,1.91,0,3.02,7.35,0,19.22,1.57,1,0.43,0.27,17.41,0.12,0.3,13.77,0,1.95,0,0.81,0,35.14,0,1.78,1.28,0,0,140.14,0,0.94,0,0,71.12,0,0,0.23,0,4.28,0,0.68,0,142.05,0,33.36,13.45,0,0,1.37,1.36,0,-0.03,0,0.81,0,1.32,0,0,0,0,0,0,0,1664.26,28.54,399,0.44,13.72,0,0,0,0,0,0,0,0,2.25,0.13,7.14,4,0,8.19,0,0,0,0.4,0,0,6.36,0,0,8.42,0,0,0,0,0,164.72,1.63,0.06,3.15,0,0,3.41,0.23,0,0,0,0,0,4.54,0,2.2,0,17.33,0,0,0,0,-13.99,0,0,21.23,0,1.09,0,0.97,0,-0.25,0,0.39,0,1.21,0,1.79,0.1,0,0.04,0,1.74,0.01,0,0.08,0.5,8.7,0,0,0,0,0,0,0.27,2.17,0,4.9,0,0.7,0,4.9,0,-332.24,0,4.59,0.44,0,126.38,0,1.9,0,2,0.16,0.04,0.04,0,3.22,2.59,0,-0.02,0,0,7.46,0,0.09,3,2.48,0,0,0,0,0.07,4.11,0,0,0,0.48,0,0.02,0,0.02,0,0.77,0.24,0,0.74,0.69,11.32,0,0,0,9.01,0,0,0,0,0,0,0,0,120.66,0,0,0,0,0.73,74.04,0.63,0,0,0,0,17.69,1.53,13.7,0,0,0,0,0,1.21,0.25,0,7.18,9.14,0,0,0,0,469.51,0,0.11,1.400521E-317,0.55,0,2.32,15.25,0,0,0.66,0.09,0,2.68,0.17,0,0,16,1.66,0.13,1.99,0.66,0,0,0,0.46,0,0,0,0,3.23,1.72,0.4,11.7,2,1,0,0.27,0.08,-18.72,0,0.38,0,0,0.4,0,0,0,0.33,3.98,0.41,0.34,0,0,2,0.52,0,0.07,0,0,0,0,0,0,1.18,2.90004906E-315,451.94,5.53,0.04,0.08,3.43,1562.54,0,0.34,-0.35,0,0,2.36,0,0,0,0.68,0.86,0,50.59,6.72,0,0,0,0,0,0,2.66,0,0,0,0,5,0.14,0.5,7.31,0,0,0,0,1889.83,2.05,4.11,0,2.14,23.89,0.34,0,0,2.34,0,-37.83,3.1701223E-316,0,0,1.26,2,3.37,0.08,0,0.01,0,13.76,0,0,2.17,0,0,49.64,1860.79,11.32,0,0,0.51,0.85,2.83,0,5.61,0,0,0,70.33,2.39,0,0.1,0,0,0,-0.17,3.38,0.99,81.51,0.01,0,0,0,0,0.72,0,0.06,2.59,-0.33,0,0,1.52,0,0,0,0.44,29.17,30.84,3.27,0,3.26,3.56,0.94,0,0.79,1.45945085E-316,0,0,0,13.94,875.36,0,0,0,6.44,0,0.66,0,0,0,1.74,3.1,0,0,0,0,0,0.57,0,0,0.02,4.95,0,0,0.53,7.46,0,0,1.99,0,0,0,1.69,3.03,1.86,0,1.01,0.69,0,2.95,0,7.67,0,-0.22,1.03,0,0,0,0.04,0.01,6.06,0,1850.61,0,0,-377.7,0,3,0,0,0,0,0,0,1.72,0.21,0,0,0,0,1,0.51,0,0,0,13.97,0,11.43,0.33,0,0,9.59,0,0.5,0,0.76,0,0,0,7.46,2.25,4.59,0,0.6,2,1.8,0,0,0,2.09,0.4,1.09,2.31,0.75,7.9,-41.97,0,3,0,0.75,0.08,2.59,0,0,-0.59,4.85,0,12.93,0.69,2.27,2.83,0,0,2.96,0.02,0,0,7.63,0.29,0,1.26,0,0,0,0.5,0,0,0.17,-0.15,1.97,0,0,0,0,0,0,0.47,1.32,0,2.98,85.39,0.09,570.85,0,0.01,0.25,0,0,0,0,5.31,0,0,0,0,0,0,0.47,0,10.83,0,0,0.03,3.67,1.17,0.94,1,0,0,0,0.94,0,3.75,0,0,0,0.43,0,-0.07,1.41,1.77172301E-315,10.88,0,1.72,0,0,0,3.47,0.57,0.42,0.04,1.74,2.27,0.14,0,5,10.87,8.51,5.51,0,0,0,0,0,2.2,1.36,-35.89,11.98,1.01,1.21,0,0.62,0,106.65,0.43,0.41,0.4,0.27,0,0,2.68,0,0,0,86.44,0,43.47,8.15,0,0.29,17.72,0,0,0,4.68,0,0,-0.05,0,0,0,0,0,0,7.02,1.91,26.3,10.83,0,0,1.34,2.59,0,0.03,0.37,0,0,0.09,-0.47,7.76,0,0,8.29,142.71,0,0,2022.12,0.75,10,0.94,0,0,0,0.53,0,0,0,0,0,0,0,0,0,1.39,0,0.22,0,0,1.69,0,-0.69,0,-17.42,0.8,2,0,2.41,0,2.79,0,0,0,0.09,0,0.5,0.55,12,1.35,0.19,1.2,-0.33,0,12.38,1.21,0,0,2.86,0,0,0.2,0,0,0,0,0,0,0,297.87,0,-0.05,0,0,0,0,2.07,0,0,848.96,0,-1.25,0,0,5.22,1.34,0,0,0,3.32,-2.18,5.63,39.83,0,7.96,0.55,793.4,0,-0.01,0,1,1.52,0,0.49,0.14,0,0.32,0,-0.53,1.6,0,0,0.62,-1.61,4.21,0.06,2743.36,0.48,0,0,0.82,0,0,0,0,-0.02,0,-0.68,0.24,0,11,0,10.54,0,489.06,0,2.98,3.26,3.14,47.71,0,0,0,2.02,0,0,-0.65,-1.7,1.07,0,1.09,0.75,0,0,0,2.17,-0.25,0,0,3.58,3,-0.32,0,9.84,0.02,0,0.99,0.31,0,0,11.32,0,0.16,0.03,0,0,0,1,0,4.02,0,0.11,0,0.67,0.53,7.09,0,0,2.17,0,0,0.05,13.49,0,1.95,2.92,32.79,0.19,0,0,4.4,0,0.87,0.83,0,0,0,-1.11,0,9,0,0,2.96,608.89,0,0,0,9.9,0.56,0,0,0.3,0.52,0.53,78.03,0,1.21,0.86,0,0.85,0.2,0,0,0,80.35,0.68,0,0.75,0,0,1.86,0,0,0.01,0,0,0.73,260.19,0,0,0,-139.88,0,0,0.85,0,0,0,13.76,0,0,1.55,295.13,0.59,0,0,0,1.72,0,478.21,21.86,41.09,0,0,-340.45,95.75,0,0,0.44,0,1.32,0,0,0.06,0,0,2.79,5.87,0,1.18,0,0.92,9.59,0,0,7.47,0,0.85,11.32,3.23,5.52,2.04,0,0.79,0,0,0,1.57,0,0,8.61,0,33,0,0,0,0,0.98,0,0,0,0,0,0,0,5.52,3.04,4,281.42,221.88,5.8,0.4,0,131.04,0.94,0,9.43,0.48,0.26,0,0,0,8.51,5.81,-6.8,1,0.14,0,0.7,9.59,3.32,0,28.54,0,0,0,54.71,0.68,0,171.46,0.63,1.39,0,0,129.32,2.09,0,5.47,0,-0.97,1.9,0.01,-30.2,0,11.23,0,-11.41,0,0.35,0,1,1,0.27,0,0,0,8.94,0,4.52,0,12.32,0.1,0,0,0,1.98,2.75,19.63,0,0,1.29,19.55,1.46,15.79,0.78,0,2.48,0,0,4.99,0.02,0,0,3.12,3.25,1.42,2.08,0,0,0,0,0,0,11.7,0.51,1.5,0,2.04,18,0,11.08,1.59,0,0,1.43,0.74,0,0,0,0,1.32,1,0,0.5,0,0,-0.74,0,2.87,0,17.81,0,0,950.82,0,0.85,450.54,0,0,0,0,0,0,1,0,0.48,0,0,0,10.68,60.47,2,0,0,9.27,0,0,0,0,0,0,0.53,0,0,0,0.08,0.01,1.68,15,0,0.19,0,54.5,0,0,0,-0.66,0,5.52,0.16,0,0.04,0,0,-14.5,0,2.91,0,0.17,4.66,184.92,0,0,0,0,2.86,0,0.24,2,3.51,0,0,0,-1.4,0,2.46,0.31,0,4,0,0,0,0,0,0,0,0.47,0,0.19,0,1.21,2.3,0,-1.6,0,14.92,75.39,3.13,3.95,0,0.59,0,0,0,0,279.75,0,0,0,13.96,5.53,-0.25,0,0.7,1.37,1.49,2020.13,0,0.25,0,0,0.86,0,0,0.21,-0.11,0,0,0,0.94,3.93,0,0,0,0,22.41,-15.09,0,1.26,-0.64,0,1.43,0.02,61.31,0,14.31,0.6,0.53,19.76,0,0,0,0.62,0,0.14,0.3,0,-1.68,0,1.12,0.03,0,0,1.21,0,0,1.04,2.59,0.42,103.83,0,1.55,0,-0.05,0,0,0,0,1.21,1,0,1.15,0,19.49,4.7,0,0,390.35,8.03,0,0,0,0,0.86,0,-1.4,4.97,0,0,0.91,0,0.63,6.4,256.48,4.73,0,0.41,4.13,7.29,0,4.39,0,0.82,1505.56,0,934.46,0,0,0,7.67,0.5,17.02,0.08,0,24.27,0.61,0.22,0,0,0,2,3.61,0.53,5.5733212E-316,9.59,0,4.11,0.31,0.53,0,0,0.61,0,1.44,1.95,25.57,0,0,0,0,0,4.01,1.35,3.04,0.36,3.99,0,1.21,0,0,0,0,1.21,0,0,-0.25,2.03,0.49,-1.61,16.17,0,0,0,0,0,0,0,0,-0.08,0,1.09,0,0,0,0,0.51,0,0,0,0.43,0.47,0,0.14,9.83,0.4,0,0,0,0.08,0,2.42,0.72,0,0,0.13,0,0,-0.56,0,0,0.14,0,1.21,0,4.57,0,0,0,0,0,0,-1.12,0,1.03,0,0,5.03,0,1474.29,0.41,31.08,0.09,22.41,9,10.84,0,3.62,6,0,0,0,0,0,0.27,0,0,126.74,0.82,2.5,0,1.33,0,-0.74,0,0.27,0,1.98850596E-315,22.54,-0.03,0.41,0,11.59,0,0,0.12,0.09,0,0,3.51,0.68,2.08,2.71,0,0,121.02,0,0,10.53,0,0,0,0,0,0,0,0,0,0,12.38,0,0,0,7.46,0,4.11,0,0.43,3.32,-1.02,168.24,33.1,0,3.77,0,0,0,0,0.07,0.08,0,2.36,0.63,1.8,79.34,0,1.5,0,0,0,0,0,-0.11,8.42,1.01,0,0.27,0,13.55,0.76,186.01,0,0,0,0,-0.8,0.2,0.55,0,2.98,0.58,0,1.09,0,-0.25,1.26,0,0,0.09,0.86,0,0,0,-0.11,0.08,0.14,0,0,0,4,0.66,0,1.85,0.4,181,0.56,0.4,42.68,158.39,0,1.21,0,0,3.54,432.11,0.65,16,0.52,1.14,1.95,1.02,169.16,0 +UMLKV0196,L,ETHYL FORMATE,C3H6O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,109-94-4,8025,CCOC=O,0.3716,0,1.64,0.48,-7.05,-6.92,0,0.46,0,0,0,0.2,0,88.39,0,0,0,0,0,0,0,0.07,0,0.44,0.41,0,0,0,0.27,-1.03,0.45,0,0,0,0,1.06,0,0,0,16.22,0.08,52.65,-0.08,348.85,1,0,0,0,0.55,0.18,0,0,0,0,1.64,9.98,0.62,0,0.66,0,13.82,2,0,0,2,0,3.06,0.61,16.58,0,0,0,13.99,0.08,0,1.27,0,0,0,0,0.76,0.94,0.52,0.68,0,0,0.99,0,0,-3.8,-0.2,0,2.47,138.09,0,0,0,0,0,0,21.93,0,0,0,0,9.03,12.54,0,1.03,117.37,0,0,0,0,4.09,0,0,0,6.52,0,2.95,-0.3,7.69,0,0,202.01,0,1.93,6.19,0,0,0,0,0,1,0,0,-0.45,-0.25,1.14,0,0,3.5,6.73,0.28,-1.49,1,0,5,1.01,97.42,0,0,0,0,0,3,0,0.69,0.2,0,171.8,0,1.76,0,4.24,-2.16,0,0,24,2.95,8.21,0,0,1.27,0.27,1.21,0.08,0,0.55,0,0,0,0,0,167.34,89.64,0,-0.12,4,-0.11,0,0,0,0,-5.2,0,1,0,0.08,0,0,0.33,0.55,0,0.53,0,0,0,0,-0.42,0,0,9,150.56,0,6.44,12.69,0,4.25,0.5,0,0.27,0,3,0.03,0,0,0,27.85,0,0,0,2.01,9.18,0,-0.29,-0.25,0.04,5.67,0,11.73,0,0,1.57,0,2.9,2.76,0,19.22,1.57,0,0.41,0.27,17.63,0,0.28,13.77,0,1.25,0,0.68,0,37.37,0,2.22,1.36,0,0,-83.24,0,0.94,0,0,70.88,0,0,0,0,4.12,0,0.65,0,107.36,0,33.5,30.54,0,0,1.16,1.37,0,0.01,0,0.62,0,1.47,0,0,0,0,0.48,0,0,1110.31,31.3,378.04,0.49,14.26,0,0,0,0,0,0,0,0,4,0.66,8.38,2.94,0,8.2,0,0,0,0.4,0,0,6.36,0,0,10,0,0,0,0,0,158.38,1.29,0,3.04,0,0,2.88,0.02,0,0,0,0,0,5.53,0,5.57,0,19.34,0,0,0,0,-13.99,0,0,21.19,0,0.99,0,0.84,0,-0.25,0,0.43,0,1.21,0,1.79,2.22,0,0.15,0,1.77,0.03,0,0.08,0.5,8.85,0,0,0,0,0,0,0.27,2.41,0,5.07,0,0.55,0,5.07,0,23.67,0,3.98,0.39,0,123.04,0,1.93,0,2,0.12,0.15,0.43,0,3.04,2.85,0,-0.02,0,0,8.29,0,0.5,3,400000.85,0,0,0,0,0.13,4.15,0,0,0,5.86,0,0.16,0,-0.01,0,0.66,0.23,0,1.05,0.74,12.84,0,0,0,10.71,0,0,0,0,0,0,0,0,133.08,0,0,1,0,0.55,74.04,0.53,0,0,0,0,17.69,1.53,13.34,0,0,0,0,0,1.21,0.5,0,6.61,51.43,0,0,0,0,427.23,0,0.95,0,0.45,0,2.58,6.37,0,0,0.5,0.11,0,2.89,0.24,0,0,14,1.65,0.5,2.02,0.64,0,0,0,0.41,0,0.84,0,1.16,3.2,1.63,0.42,13.11,2,0.93,0,0.27,0,-0.5,0,0.13,0,0,0.4,0,0,0,0,4.03,0.41,-0.09,0,0,2,0.64,0,0,0,0,0,0,0,0,1.43,0,451.94,6.13,0.15,0.4,3.36,1503,0,0.24,-0.34,0,0,2.26,0,0,0,0.49,0.61,0,50.99,8.09,0,0,0,0,0,0,2.79,0,0,0,0,5,0,1,7.3,0,0,0,0,1889.83,2.4,4.15,0,2.05,23.55,-0.66,0,0,2.16,0,-12.5,0,0,0,1.23,2,3.22,0.08,0,0.03,0,13.44,0,0,2.41,0,0,101.23,1860.79,13.52,0,0,0,1.28,2.71,0,5.11,0,0,0,64.5,2.61,0,1.63,0,0.07,0,0.04,4.8,2.57,70.48,0.03,0,0,0,0,0.86,0,0.05,2.18,-0.19,0,0,1.27,0,0,0,0.22,27.36,31.68,2.25,0,3.21,2.98,0.94,0,0.71,0,0,0,0,14.76,721.5,0,0,0,5.94,0,0.62,0,2.69,0,1.76,2.26,0.24,0,0,0,0.48,0.72,0,0,0.19,2.61,0,0,0.55,8.29,0,0,2.02,0,0,0,1.69,3.05,1.88,0,1.01,0.49,0,2.88,0,7.03,0,0.03,-2,0,0,0,0,0,6.06,0,2404.56,0,0,-154.32,0,3,0,0,0,0.84,2,0.06,1.63,0.07,0,0,0.38,0,1,0,0,0,0,14.75,0,13.86,0.37,0,0,9.18,0.35,0.68,0,0.84,0,0,0,8.29,5.17,14.76,0,0.51,2,1.31,0,0,0,4.4,0.42,1.09,2.63,0.82,7.88,-17.15,0.43,3,0,0.75,0.33,2.18,0,0,-0.59,5.42,0,15.25,0.88,2.41,4.09,0,0,2.89,0.02,0,0,6.99,0.23,0,7.25,1.1,0,0,0.5,0,0,0.18,-0.13,1.86,0,0,0,0,0,0,0.46,1.35,0,2.32,85.39,0.01,554.39,0,0,0.36,0,0.13,0,0,5.05,0,0,0,0,0,0,0.36,0,12.04,0,0,0,4.22,1.16,0.94,1,0,0,0,1.03,0,4.05,0,0,0,0.43,0,0.01,0,0,10.88,0,1.17,0,0,0,3.87,0.6,0.42,0.17,0.83,2.41,0.06,0,5,10.87,9.51,6.12,0,0,0,0,0,2.2,1.35,-64.2,11.98,1.01,1.21,0,0.66,0,106.95,0.44,0.41,0.4,0.47,0,0,2.75,0,0,0.06,86.44,0,43.47,8.15,0,0.46,15.42,0,0,0,5.21,0,0,-0.05,0,0,0,0,0,0,6.48,1.57,26.3,12.03,0,0,1.32,3.05,0,0,0.37,0,0.03,0.07,-0.27,7.76,0,0,7.75,215.19,0,0,1968.71,0.82,10,0.94,0,0,0,0.55,0,0,0,0,0,0,0,0,0,1.39,0,0.21,0,0,1.81,0,-0.69,0,-21.95,0.41,2,0,3.35,0,2.95,0,0,0,0.34,0.02,0.5,0.51,11.99,1.76,0.19,1.66,0.16,0,2000004.23,1.21,0,0,4.36,0,0,0.34,0,0,0,0,0,0,0,40.92,0,-0.03,0,0,0,0,2.07,0.71,0,736.27,0,-1.25,0,0,4.84,1.47,0,0,0,2.27,0.25,4.96,40.25,0,7.28,0.55,793.4,0,-0.01,0,0.96,1.52,0,0.26,0.32,0,0.41,0,-0.39,1.66,0,0,0.38,-0.96,3.46,0,2711.61,0.38,0,0,0.82,0,0,0,0,-0.01,0,-0.68,-0.11,0,11,0,11.75,0,486.93,0.84,3.32,3.11,8.97,44.37,0,0,0,2.02,0,0,-0.53,-0.04,1.16,0,0.99,0.82,0,0,0,2.41,0.43,0,0,0,4,-0.32,0,8.87,-0.01,0,0.99,0.49,0,0,13.52,0,0.16,0,0,0,0,2,1.24,4.02,0,-0.03,0,0.67,0.55,7.05,0,0,2.17,0,0,0,13.49,0.93,1.9,2.85,-10.13,0.32,0,0,4.03,0,0.79,0.65,1,0,0,-1.11,0,9,0,0,2.45,587.16,0,0,0,-4.35,0.58,0,0,0.2,0.64,0.55,77.5,0,1.21,0.61,0,1.78,-0.12,0,0,0,80.35,1.93,0,0.82,0,0,1.28,0,0,0.93,0,0,0.84,261.18,0,0,0,-139.88,0,0,0.66,0,0,0,13.44,0,0,1.45,-60.78,0.69,0,0,0,1.72,0,478.21,22.22,41.09,0,0,-112.5,107.65,1,0,0.55,0,1.35,0,0,-0.07,0,0,2.95,6.52,0,1.13,0,0.86,9.18,0,0,6.98,0,0.9,11.32,3.19,6.12,2.07,0,0.66,0,0,0,1.42,0,0,9.8,0,38,0,0,0,0,0.96,0.44,0,0,0,0,0,0,6.12,3.09,4,272.89,232.93,5.38,0.4,0,131.27,0.92,0,9.43,0.81,0.32,0,0,0,9.51,5.43,-6.8,2,0.2,0,0.52,9.18,3.32,0,31.3,0,0,0,45.09,0.56,0,169.48,0.22,1.28,0,0.84,88.6,0.55,0,0,0,-0.39,1.67,0.04,1.69,0,25.83,0,-20.63,0,0.35,0,1,1,0.27,0,0,0,10.04,0,4.62,0,12.32,1.68,0,0,0,2.05,2.75,24.38,0,0,1.25,22.94,1.38,15.79,0.67,0,400000.85,0,0,4.96,0,0,0,2.83,3.3,1.34,2.08,0,0,0,0,0,0,13.11,0.51,0.5,0,4.07,20,0,11.08,1.94,0,0,0,1.58,0,0,0.46,0,1.35,1,0,-0.42,0,0,0.04,0,6.44,0,19.82,0,0.43,950.82,0,0.85,448.98,0,0,0,0,1.15,0,0,0,0.38,0,0,0,11.74,48.57,2,0,0,-12,0,0,0,0,0,0,1,0,0,0,0.4,0,1.24,15,0,0.05,0,36.5,0,0,0,-0.4,0,6.12,0.18,0,0.01,0,0,6.96,0,2.08,0,0.43,31.19,185.05,0,0,0,0.13,2.82,0,0.43,2,3.49,0,0,0,-18.02,0,2.01,0.38,0,3,0,0,0,0,0,0,0,0.59,0,0,0,1.21,2.04,0,-0.96,0,16.58,75.39,3.28,0,0,0.7,0,0,0,0,339.29,0,0,0,14.75,6.13,0,0,0.72,1.19,1.06,2020.13,0,0.27,0,0,0.82,0,0,0.26,-0.01,0,0,0,0.94,3.35,0,0.35,0,0,22.67,-8,0,7.25,-0.64,0,1.32,0.01,101.97,0,7.46,0.54,1,19.72,0.5,0,0,0.62,0,0.12,0.3,0,-0.89,0,1.12,0.06,0,0,1.21,0.8,0,2.2,2.85,0.43,109.76,0,0.84,0,-0.07,0.84,0,0,0,1.63,0,0,0.72,0,32.77,5.19,0,0,389.03,8.03,0,0,0,0,0.89,0,-18.02,5.04,0,0,0,0,0.71,5.67,219.35,5.21,0,0,3.39,6.86,0,4.04,0,0.71,1505.56,0,987.87,0,0,0,7.66,0.5,17.19,-0.07,0,27.09,0.61,0.26,0,0,0,2,3.03,0.6,0,9.18,0,4.15,0.31,0.53,0,0,0.66,0,1.44,1.03,28.38,0,0,0,0,0,3.76,1.35,2.22,0.16,3.39,0,1.21,0,0.48,0,0,1.11,0,0,0.43,0.89,0.39,-0.96,16,0,0,0,0,0,0,0,0,-0.08,0,0.71,0,0,0,0,0,0,0,0,0.44,0.43,0,0.33,9.85,0.41,0,0,0,0.07,0,2.38,0.53,0,0,0.29,0,0,-0.01,0,0,0,0,1.21,0,4.29,0,0,0,0,0,0,-0.68,0,1.03,0,0.01,5.07,0,1506.04,0.42,56.55,0.14,22.67,24,12.05,0,2.45,6,0,0,0,0,0,0.38,0,0,104.19,0.7,2.4,0,0.99,0,-2.07,0,0.47,0,0,26.44,0,0.35,0,12.89,0,0,0.19,0.16,0,0,3.46,0.95,1.91,1.76,0,0,274.88,0,0,11.74,0,0,0,0,0,0,0,0,0,0,2000004.23,0,0,0.43,8.29,0,4.15,0,0.43,3.1,-0.62,171.75,6.82,0,3.51,0.43,0,0,0,0.07,0.08,0,2.27,0.61,1.35,79.34,0.56,1.5,0,0,0,0,0,-0.2,9.99,0.78,0,0.38,0,13.59,0.16,202.28,0,0,0,0,-0.8,0.2,0.36,0,3.32,0.58,0,1.28,0.84,0.43,1.23,0,0,0.16,0.86,0,0,0,-0.02,0,0.2,0,0,0,4,0.49,0,1.93,0.4,181.45,0.67,0.4,30.52,-69.56,0,1.21,0.07,0,4.25,314.67,0.98,16.01,0,1.03,1.61,8.57,169.16,0 +UMLKV0197,L,ETHYL ACETATE,C4H8O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",oxygen compounds,141-78-6,8857,CCOC(=O)C,0.4238,0,0.84,0.4,-7.87,-6.74,0,0.4,0,0,0,0.13,0,76.63,0,0,-0.21,0.48,0,0,0,0.09,0,0.37,0.46,0,0,0.41,0.29,-1.19,0.44,0,0,0,0,1.71,0,0,0,20.75,-5.06,60.96,-0.1,342.12,0,0,0,0,0.07,0.57,0,0,0,0,1.69,13.5,0.58,0,0.76,0,26.36,3,0,0,2,0,3.19,0.27,22.12,0,0,0,13.27,0.08,0,1.24,0,0,0,0,0.73,0.94,0.58,0.66,0,0,0.8,0,0,-6.34,-0.16,0,2.78,172.78,0,0,0,1.02,0,0,23.75,0,0,0,0.39,12.65,28.37,0,0.94,185.56,0.91,0,0,0,5.7,0,-0.21,0,9.14,0,3.32,-0.55,8.25,0,0,205.62,0,3.33,7.13,0,0,0,0,0,0,0,0,-0.12,-1.31,2.03,0,0,13.14,6.29,0.25,-1.2,1,0,6,0.99,114.57,0,0,0,0,0,4,0,0.55,0.13,0,169.68,0,1.78,0,5.45,-2.16,0,0,31,5.57,8.9,0,0,1.43,0.27,1.21,0.08,0,0.54,0,0,0,0,0,156.29,110.61,0,-0.51,2.6,-0.08,0,0,0,0,-1.85,0,2,0,0.08,0,0,0.53,0.56,0,0.58,0,0,0,0,-0.53,0,0,12,149.12,0,7.05,17.94,0,4.75,0.5,0,0.56,0,3.3,0.02,0,0,0,19.25,0,0,0,2.47,9.82,184.92,-0.22,-0.29,0.07,7.45,0,16.85,0,0,1.88,0,3.98,4.39,0,22.5,1.68,1,0.55,0.27,21.71,0.42,0.21,13.08,0,1.33,0,0.75,0,33.01,0.04,2.28,2.04,0,0,-40.61,0,0.94,0,0,93.46,0,0,0.19,0,4.99,0,0.9,0,115.19,0,35.22,38.79,5.12,0,1.52,1.43,0,0.01,0,0.68,0,1.9,0,0,0,0,0.48,0,0,2583.79,39.79,578.39,0.73,20.54,0,0,0,0,0,0,0,0,3.2,0.86,11.57,10.95,0,7.9,0,0,0,0.55,0,0,8.15,0,0,13.52,0.5,0,0,0,0,245.24,1.74,0.08,5.36,0,0,3.56,0.13,0,0,0,0,0,4.49,0,3.21,0,25.63,0,0,0,0,-11.06,0,0,23.07,0,1.87,0,0.83,0,-0.29,0,0.41,0,1.21,0,1.95,1.42,0,0.14,0,1.78,0.02,0,0.08,0.5,10.68,0,0,0,0,0,0,0.27,2.87,0,5.08,0,0.92,0,5.08,0,-233.63,0,4.47,0.41,0,129.44,0,2.94,0,2,0.3,0.14,1.46,0.52,3.43,2.99,0,-0.02,0,0,11.06,0,0.43,4,3.56,0,1664.26,0,0,0.14,4.4,0,0,281.43,10.53,0,0.37,0,-0.04,0,0.75,0.19,0,0.8,0.73,14.86,0,0,0,14.34,0,0,0,0,0,0,0,0,216.25,0,0,2,0,0.69,88.05,0.84,0,0,0,0,22.31,2.54,14.22,0,0,0,0,0,1.21,0.4,0,7.47,127.12,0,0,0,0,656.15,0,0.75,0,0.53,0,3.03,2.1,0,0,0.63,0.13,0.28,2.99,0.22,0,9,20,1.7,0.7,3.04,0.81,0,0,0,0.4,0,0,0,3.52,2.94,2.41,0.46,16.94,2,0.89,0,0.27,0.08,-18.61,0,0.3,0,0,0.4,0,0,0,0.25,3.39,0.36,-0.79,0,0,2,0.6,0,0.1,0,0,0,0,0,0,2.02,0,542.64,8.68,0.14,0.98,3.46,2303.86,0,0.26,-0.32,0,0,2.47,0,0,0,0.64,0.96,0,69.86,7.43,0,34.39,0,0,0,0,2.99,0,0,0,0,6,0.14,1,7.67,0,0,0,0,2375.52,2.09,4.4,0,3.27,26.53,-0.25,0,0,3.28,0,-21.35,0,0,0,0.94,2,3.61,0.08,0,0.02,0,14.54,0,0,2.86,0,0,144.6,2357.42,17.23,0,0,0.51,1.67,3.04,0,5.86,0,0,0,82.5,3.1,1,1.14,0,0.1,0,0.03,2.91,4.21,102.29,0.02,0,0.22,0,0,1.14,0,0.03,2.82,-0.2,0,0,1.7,0,0,0,0.44,28.93,32.76,3.9,0,3.31,4.51,0.94,159.1,0.78,0,0,0,0,33.3,1112.95,0,0,0,6.85,0,0.67,0,1.4,0,2.77,3.75,0.75,0,0,0,0.48,0.59,0,0,0.27,3.41,0,0,0.56,11.06,0,0,3.03,0,0,0,1.81,2.52,2.36,0,0.96,0.64,0,4.97,0,8.13,0,-0.16,-0.64,0,0,0,2.33,0.01,7.6,0,3489.34,0,0,-338.75,0.44,4,0,0,0,0,2,0.08,0.56,0.24,6.72,0,0.38,0,1,0.51,0,0,0,33.4,0,18.34,0.38,0,0,9.82,0.58,0.48,0,0.71,0,0,0,11.06,3.57,10.67,0,0.56,3,1.96,0,0,0,4.59,0.4,1.12,3.1,0.78,7.79,-28.23,0,3,0,0.8,0.45,2.82,0,0,-0.43,5.77,0,29.74,1.11,2.77,2.4,0,0,5.09,0.02,0,0,11.62,0.35,0,1.84,1.39,0,0,0.5,0,0,0.18,-0.16,2.09,5.2,0,0,0,0,0,1.81,2.1,0,1.78,108.42,-0.23,704.1,0,0.68,0.21,0,0.25,0,0,6.19,0,0,0,27.93,31.27,0,-0.19,0,17.19,0,0,1.68,3.79,1.17,0.94,1,0,0,0,1.23,0,3.37,0,946.48,0,0.44,0,-0.06,1.15,0,13.98,0,1.43,0.84,0,0,4.27,0.55,0.42,0.25,1.37,2.77,0.22,0,6,13.6,12.68,8.67,0,0,0,0,0,2.4,2.36,-57.14,15.67,0.96,2.29,0,0.63,2.28,101.02,0.44,0.36,0.4,0.59,0,0,3,0,0,0.18,78.37,0,44.97,7.9,0,0.55,11.67,0,0.06,0,7.35,0,0,-0.02,0,0,0.7,0,0,0,7.44,1.88,26.3,17.18,0,0,1.4,4.96,0,0.02,-0.16,0,0.07,-0.04,-0.31,7.74,4,0,14.11,334.71,0,0,2847.6,0.75,13,0.94,0,5.12,0,0.56,0,0,0,0,0,0,0,0,0,1.61,0,0.29,0,0,2.99,0,-0.52,0.05,-21.34,-0.56,2,0,2.15,0,5.56,0,0,0,0.32,0.96,0.5,0.51,11.89,1.39,0.2,1.77,0.13,0,21.34,0.02,0,0,10.65,0,0,0.42,0,0,0,0,0,0,0,-187.62,0,-0.03,0,0,0,0,1.93,2.15,0,766.15,0,-1.75,0,0,5.56,1.47,0,0,0,3.95,-2.06,4.31,44.08,0,12.12,0.54,961.88,0,0,0,1.32,1.51,0,0.47,0.42,0,0.4,0,-0.47,1.68,0,0,0.5,-1.19,5.2,0.08,3662.05,0.4,0.03,0,0.87,0,0,0,0,-0.01,0,-0.76,0.17,0,14,0,16.87,0,498.94,0,3.69,3.51,9.74,63.75,0,0,0,2.43,0,0,-0.67,-0.93,1.85,0,0.08,0.78,0,0,0,2.86,-0.21,0,0,3.85,4,-0.25,0,8.42,-0.01,0,0.97,0.58,0,0,17.23,0,0.13,0.02,0,0,0,2,1.12,5.02,0,-0.18,0,0.75,0.56,5.88,0,0,2.67,0,0,0.02,18.5,0.93,2.09,2.88,-11.17,0.25,0,0,3.75,0,1.07,0.34,0,0,60.47,-1.09,0,12,0,0,2.51,582.97,0,0,0,6.57,0.56,0,0,0.19,0.6,0.56,82.28,0,1.21,0.82,0,3.2,-0.04,0,0,251.41,102.12,3.04,0,0.75,0.01,0,1.72,0,0,0.47,0,0.29,0.65,269.09,0,0,0,-143.84,0,0,0.35,0,0,0,16.09,0,0,1.54,-167.61,0.55,0,0,0.3,1.81,0.03,629.63,22.22,38.76,0,0,-256.17,164.9,1,0,0.52,0,2.1,0,0,-0.02,0,0,5.55,9.14,0.34,1.14,0,1.18,9.82,0,0,11.36,0,1.12,14.21,3.28,8.68,2.07,0,0.76,0,0,0,1.61,0,0,14.42,0,45.5,3.98,0,0,0,1.03,1.1,0,0,31.08,0,0,0,8.68,3.27,5.33,289.7,292.32,6.15,0.4,0,173.91,1.19,0,11.62,0.88,0.3,0,0,0,12.68,8.88,-9.89,3,0.13,0,0.63,9.82,3.58,0,41.79,0,0,0,50.59,0.67,0,166.46,0.6,1.35,0,0,100.39,1.63,0,5.57,0,-0.63,1.55,0.07,-11.68,0,21.44,0,-21.08,0,0.35,0,1,1,0.27,0,0,0,14.81,0,4.68,0,16,1.14,0,0,0,3.58,3.25,31.99,0,0,1.46,28.54,1.46,19.3,0.75,0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+UMLKV0198,L,N-PROPYL FORMATE,C4H8O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,110-74-7,8073,CCCOC=O,0.4763,0,1.26,0.36,-8.31,-6.74,0,0.4,0,0,0,0.14,0,80.31,0,0,-0.04,0.37,0,0,0,0.06,0,0.33,0.39,0,0,0,0.25,-1.23,0.43,0,0,0,0,1.4,0,0,0,22.85,-1.06,58.25,0.04,343.1,1,0,0,0,0.28,0.57,0,0,0,0,1.72,15.7,0.58,0,0.74,0,15.79,3,0,0,2,0,3.19,0.27,24.22,0,0,0,10.32,0.08,0,1.24,0,0,0,0,0.73,0.94,0.56,0.66,0,0,0.9,0,0,4.13,-0.16,0,2.85,164.89,0,0,0,8.57,0,0,21.35,0,0,0,0.32,12.55,27.51,0,0.94,106.29,1.26,0,0,0,5.31,0,0,0,10.11,0,3.46,-0.05,7.42,0,0,205.62,0,3.94,6.61,0,0,0,0,0,1,0,0,-0.23,0.04,1.97,0,0,4.58,6.29,0.25,-3.37,1,0.08,6,0.99,7.3,0,0,0,0,0,4,0,0.63,0.15,0,169.68,0,1.95,0.25,6.66,-2.16,0,0,38,4.87,8.75,0,0,1.38,0.27,1.21,0.08,0,0.54,0,0,0,0,0,174.71,110.61,0,0.01,4.22,-0.08,0,0,0,0,-7.89,0,1,0,0.08,0,0,0.52,0.57,0,0.51,0,0,0,0,0.23,0,0,12,149.12,0,10.04,19.88,0,4.75,0.4,0,0.51,0,3.3,0.03,0,0,0,18.2,0,0,0,3,9.34,185.05,-0.2,-0.32,0.15,6.29,0,18.78,0,0,1.54,0,3.84,2.63,0,22.5,1.68,0,0.51,0.27,21.17,1.15,0.21,13.08,0,1.82,0,0.64,0,36.22,-0.07,2.91,1.87,0,0,-173.51,0,1.03,0,0,140.03,0,0,0,0,4.83,0,0.87,0,105.29,0,35.3,25.64,19.69,0,1.28,1.48,0,-0.03,0,0.63,0,1.97,0,0,0,0,0.9,0,0,1506.04,44.55,358.4,0.86,21.94,0,0,0,0,0,0,0,0,5,0.83,15.09,7.75,0,7.91,0,0,0,0.42,0,0,8.15,0,0,15.72,0,0,0,0,0,288.08,0.51,0,4.56,0,0.01,2.97,0.08,0,1,0,0,0,4.47,0,3.03,0,27.58,0,0,0,0,-11.06,0,0,23.04,0,1.52,0,0.86,0,-0.29,0,0.43,0,1.21,0,1.95,3.09,0,0.16,0,1.81,0.03,0,0.08,0.5,10.84,0,0,0,0,0,0,0.38,3.19,0,5.17,0,0.97,0,5.17,0,78.67,0,4.36,0.36,0,131.01,0,2.88,0,2,0.54,0.16,-0.42,0.79,3.3,3.18,0,-0.02,0,0,12.11,0,0.85,4,3.16,0,1110.31,0,0,0.13,4.3,0,0,34.37,12.03,0,-0.09,0,-0.02,0,0.74,0.19,0,1.09,0.81,9.75,0,0,0,16.51,0,0,0,0,0,0,0,0,253.37,0,0,2,0,0.66,88.05,0.76,0,0,0,0,22.31,2.48,13.64,0,0,0,0,0,1.21,0.6,0,7,274.88,0,0,0,0,667.86,0,1.28,0,0.44,0,3.35,5.8,0,0,0.61,0.17,-0.71,3.05,0.19,0,24,18,1.71,0.57,2.97,0.95,0,0,2.02,0.37,0,0.83,0,3.21,2.92,2.05,0.46,17.93,3,0.91,0,0.27,0,3.04,0,0.1,0,0,0.4,0,0,0,0,3.5,0.36,-0.36,0,0,3,0.76,0,-0.01,0,0,1.35,0,0,0,2.44,0,542.64,9.65,0.16,0.97,3.41,2421.73,0,0.25,-0.34,0,0,2.65,0,0.09,0,0.6,0.63,0,64.8,7.88,0,42.48,0,0,0,0,2.91,0,0,0,0,6,0,0.67,7.67,0,0,0,0,2375.52,2.4,4.3,0,3.09,25.88,-0.3,0,0,3.08,1.1,-1.97,0,0,0,0.94,2,3.5,0.4,0,0.03,0,14.18,0,0,3.19,0,0,95.95,2357.42,19.57,0,0,0,2.46,2.94,0,5.46,0,0,0,72.75,3.91,4,2.28,0,0.08,0,-0.08,5.24,4.5,90.82,0.02,0,0.21,0,0,1.03,0,0.04,2.34,-0.24,0,0,0.51,0,0,0,0.22,27.74,33.82,3.37,0,3.32,4.07,0.94,287.88,0.79,0,0,0,0,28.97,915.21,0,0,0,6.42,0,0.63,0,2.07,0,2.71,3.41,3.73,0,0,0,0.55,0.85,0,0,-0.39,2.24,0,0,0.57,12.11,0,0,2.97,0,0,0,1.82,2.52,2.38,0,0.96,0.61,0,4.37,0,7.59,0,0.09,-0.76,0,0,0,1.09,0,7.6,0,3878.01,0,0,115.14,0.49,4,0,0,0,0.83,3,0.04,0.57,0.08,8.09,0,0.31,0,1,0,0,0,0,29.22,0,20.05,0.39,0,0,9.34,0.5,0.77,0,0.83,0,0,0,12.11,2.89,17.36,0,0.5,3,1.66,0,0,0,2.99,0.4,1.12,3.92,0.84,7.78,6.4,0.46,3,0,0.8,0.36,2.34,0,0,-0.43,6.1,0,22.65,1.06,2.91,4.43,0,0,4.32,0.02,0,0,10.03,0.39,0,1.77,1.39,0,0,0.5,0,0,0.24,-0.13,2.35,41.56,0,0,0,0,0,1.59,2.02,0,1.84,108.42,-0.05,669.62,0,0.53,0.39,0,0.13,0,0,6.1,0,0,0,-11.68,5.73,0,-0.38,0,19.12,0,0,0.88,2.92,1.17,0.94,1,0,0,0,1.23,0,3.23,0,988.71,0,0.44,0,0.04,0,0,13.98,0,1,0.44,0,0,4.6,0.58,0.42,0.17,0.76,2.91,0.11,0,6,13.6,13.66,9.64,0,0,0,0,0,2.4,2.29,-92.26,15.67,0.96,2.13,0,0.67,2.59,101.26,0.44,0.36,0.4,0.52,0,0,2.86,0,0,0.54,78.37,0,44.97,7.9,0,0.52,14.14,0,0,0,7.33,0,0,-0.02,0,0,0.13,0,0,0,7,1.54,26.3,19.11,0,0,1.43,3.77,0,0,-0.38,0,-0.02,-0.08,-0.55,7.74,2.94,0,13.7,492.71,0,0,2882.26,0.84,13,0.94,0,5.34,0,0.57,0.02,0,0.04,0,0,0,0,0,0,1.61,0,0.28,0,0,2.8,0,-0.52,-0.08,-22.09,-0.68,2,0,3.71,0,4.85,0,0,0,0.56,1.26,0.5,0.47,11.99,1.95,0.2,1.74,0.01,0,18.98,0.16,0,0,7.94,0,0,0.39,0,0,0,0,0,0,0,-154.27,0,-0.03,0,0,0,0,1.93,2.66,0,719.21,0,-1.75,0,0,5.24,1.61,0,0,0,3.41,1.2,5.32,45.5,0,10.46,0.54,961.88,0,0,0,1.27,1.51,0,0.24,0.33,0,0.34,0,0.21,1.76,0,0,0.31,-1.11,4.64,0,3635.81,0.4,1.14,0,0.83,0,0,0,0,-0.01,0,-0.76,-0.14,0,14,0,18.8,0,480.57,0.83,4.04,4.45,13.77,62.06,0,0,0,2.43,0,0,-0.51,0.13,2.19,0,0.08,0.84,0,0.05,0,3.19,0.46,0,0,2.29,5,-0.25,0,7.27,0.02,0,0.97,0.54,0,0,19.57,0,0.13,0,0,0,0,3,1.26,5.02,0,-0.08,0,0.75,1.04,5.84,0.43,0,2.67,0,0,0.01,18.5,1.24,2.37,2.87,-12.46,0.36,0,0,3.31,0,0.73,0.99,1,0,48.57,-1.09,0,12,0,0,2.55,616.79,0.2,0,0,-5.56,0.58,0,0,0.14,0.76,0.57,81.75,0,1.21,0.63,0,2.92,-0.18,0,0,-70.09,102.12,3.22,0,0.84,0.42,0,0.65,0,0,1.16,0,0,0.88,269.98,0,3.31,0,-143.84,0,0,0.99,0,0,0,14.18,0,0,1.29,-112.11,0.63,0,0,-0.51,1.81,1.27,629.63,22.53,38.76,0,0,-35.49,170.68,2,0,0.52,0,2.02,0,0,-0.03,0,0,4.83,10.11,-0.39,1.11,0,0.76,9.34,0,0,10.14,0,1.01,14.21,3.33,9.65,2.1,0,0.74,0,0,0,1.43,0,0,17.64,0,52.5,2.69,0,0,0,0.87,1.26,0,0,56.55,0,0,0,9.65,3.2,5.33,294.56,296.04,5.83,0.4,0,174,1.02,0,11.62,1.04,0.32,0,0,0,13.66,7.79,-9.89,2,0.15,0,0.5,9.34,3.58,0,44.55,0,0,0,41.6,0.68,0,165.26,0.21,1.23,0,0.83,91.24,0.4,0,2.54,0,0.14,1.26,0.04,3.42,0,17.34,0,-34.72,0,0.35,0,1,1,0.27,0,0,0,18.02,0,4.77,0,16,2.45,0,0,0,3.08,3.25,40.74,0,0,1.35,30.77,1.22,19.3,0.74,0,3.16,0,0,7.31,0.82,0,0,3.98,3.47,1.85,2.75,0,0,0,0,0,0,17.93,0.51,0.5,0.45,4.67,35,0,13.84,3.18,0,0,2.85,2.97,0,0,0.56,0,2.02,1,0,-0.27,0,0,0.09,0,9.8,0,28.11,0,0.46,1097.12,0,0.79,530.63,0,0,0,0,1.5,0,0,0,0.31,0,0,0,19.89,70.88,2,0,0,-6.82,0,0,0,0,0,0,0.57,0,0,0,0.08,0,0.9,21,0,0,0,51.5,0,0,0,0.21,0,9.64,0.13,0,0,0,0,0.32,0,3.16,0,0.46,133.26,167.34,0,0,0,0.67,4.31,0,0.79,1.87,3.57,0,0,0,-21.63,0,3.14,0.33,0,4,0,0,0,0,0,0,0,1.01,0,-0.03,0,1.22,2.23,0,-1.11,0,24.22,92.68,3.4,2.13,0,0.68,0,0,0,0,987.87,0,0,0,29.1,9.65,0,0,0.79,1.14,0.79,2673.12,0,0.27,0,0,0.8,0,0,0.63,0.05,0,0,0,0.01,4.56,0,0.25,0,0.4,23.32,-8.91,0,1.77,-0.46,0,1.25,0.01,135.03,0,6.59,0.52,1.55,21.23,1.65,0,0,0.58,0,0.13,0.25,0,-0.49,0,1.14,0.05,0,0,1.21,2.38,0,-3.06,3.18,0.43,96.07,0,0.63,0,-0.06,0.83,-0.01,0,0,1.71,0,0,0.91,0,50.82,9.06,0,0,450.73,7.86,0,0,0,0,1,0,-21.63,5.71,0,0,1.24,0,1,6.29,241.32,9.06,0,0,4.55,10.01,0,4.34,0,0.96,1938.6,0,1729.19,0,0,0,8.1,0.5,16.7,0.1,0,36.58,0.75,0.3,-1.79,0.06,0,2,2.8,0.72,0,9.34,0,4.3,0.24,0.55,0,0,0.66,0,1.38,1.82,38.03,0,0,0.25,1.86,0,4.08,1.42,3.38,0.3,4.59,0,1.21,0,1.45,0,0,1.67,0.05,0,0.46,0.64,0.4,-1.11,17.5,0,0,0,0,0,0,0,0,-0.04,0,0.93,0,0,0,0,0,1.18,0,0,0.42,0.44,51.43,0.52,9.66,-0.42,0,0,0,0.07,0,2.74,0.51,0,0,0.31,0,0,0.05,0,0,0,0,1.21,0,4.65,0,0,0,0,0,0,0.74,0,1.02,0,0.24,4.42,0,3144.77,0.42,109.76,-0.12,23.32,38,19.13,0,-3.8,8,0,0,0,0,0,0.61,0,339.29,97.17,0.78,3.18,0,1.33,0,-1.54,0,0.51,0,0,33.65,0.02,0.32,-10.74,20.11,0,0,0.13,-0.13,0,0,3.53,1.14,2.37,1.95,0,0,461.51,-0.3,0,18.79,0,0,0,0,0,0,0,0,0,0,18.98,0,0,0.46,12.11,0,4.3,0,0.47,3.81,-0.71,168.61,-17.14,0,3.54,0.46,0,0,0,0.06,0.64,0,3.01,1.53,1.71,73.99,0.56,1.5,0.07,0,0,0,0,-0.25,15.71,0.59,0,0.27,0,14.65,-0.38,257.15,1,0,0,0,-0.8,0.16,0.38,0,4.04,0.58,0,1.8,0.83,0.46,1.97,0,0,0.15,0.94,0,0,0,0,0,0.15,0,0,0,5,0.61,0,2.2,0.4,180.31,0.63,0.42,29.04,-122.42,0,1.21,0.17,0,3.4,316.82,1.12,16.01,1.2,1.3,1.79,30.54,168.39,0 +UMLKV0199,L,VINYL ACETATE,C4H6O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,108-05-4,7904,CC(=O)OC=C,0.3902,0,0.76,0.19,-6.09,-6.12,0,0.45,0,0,0,0.16,-0.01,93.96,0,0,-0.25,0.6,0,0,0,0.09,0,0.17,0.41,0,0,0.41,0.24,-2.3,0.44,0,0,0,0,0.79,0,0,0,19.42,-4.9,60.96,-0.11,343.48,2,0,0,0,0.01,0.62,0,0,0,0,1.66,12.12,0.58,0,0.83,0,18.62,3,0,0,2,0,3.18,0.54,22.12,0,0.62,0,19.64,0.08,0,1.52,0,0,0,0,0.76,0.94,0.68,0.81,0,3.16,0.75,0,0,-5.46,-0.16,0,2.57,161.2,0,0,0,1.02,0,0,25.53,0,0,0,0.06,12.22,25.51,0,0.94,172.62,1.03,0,0,0,5.7,0,-0.33,0,8.19,0,3.33,-0.47,8.67,0,0,222.15,0,3.98,7.13,0,0,0,0,0,1,0,0,-0.1,-1.45,2.13,0,0,11.49,7.17,0.25,-1.6,2,0,6,1.01,59.5,0,0,0,0,0,4,0,0.78,0.16,0,192.78,0,1.32,0,5.23,-2.16,0,0,31,3.17,8.94,0,0,1.37,0.27,1.21,0.08,0,0.59,0,0,0,0,0,153.78,97.18,0,-0.72,3,-0.09,0,0,0,0,-2.1,0,1,0,0.08,0,0,0.59,0.46,0,0.58,0,0,0,0,-0.61,0,0,9,148.4,0,4.38,16.03,0,6.25,0.5,0,0.29,0,3.5,0,0,0,0,17.37,0,0,0,2.64,9.75,184.92,0.01,-0.36,0.01,7.15,0,14.93,0.56,0,2,0,3.31,3.1,0,22.57,1.68,3,0.38,0.27,21.11,0.16,0.28,13.73,0,2.34,0,0.75,0,36.78,0.05,2.72,1.76,0,0,-33.58,0,0.94,0,0,69.75,0,0,0.19,0,4.99,0,0.75,0,141.63,0,34.25,47.24,5.65,0,1.47,1.42,0,0.03,0,0.81,0,1.55,0,0,0,0,0,0,0,1690.73,36.26,695.61,0.8,16.44,0,0,0,0,0,0,0,0,3.2,0.21,12.63,7.97,0,8.13,0,0,0,0.24,0,0,7.36,0,0,12.14,0.5,0,0,0,0,280.2,1.64,0.08,4.72,0,0,3.61,0.09,0,0,0,0,0,4.5,0,2.9,0,23.73,0,0,0,0,-11.06,0,0,23.12,0,1.59,0,0.94,0,-0.04,0,0.39,0,1.21,0,2.08,0.86,0,0.01,0,1.78,0,0,0.08,0.5,10.68,0,0,0,0,0,0,0.27,2.55,0,5.08,0,0.78,0,5.08,0.56,-299.63,0,4.87,0.42,0,152.68,0,1.7,0,2,0.22,0.01,1.35,0.58,3.43,3.02,0,-0.01,0,0,11.06,0,0.62,3,3.56,0,1109.51,0,0,0.02,4.17,0,0,255.37,13.19,0,0.46,0,-0.05,0,0.82,0.28,0.01,0.72,0.79,7.54,0,0,0,12.97,0,0,0,0,0,0,0,0,229.19,0,0,2,0,0.78,86.04,0.95,0,0,0,0,21.69,1.44,13.92,0,0,0,0,0,1.21,0.4,0,7.47,95.84,0,0,0,0,623.85,0,0.74,0,0.51,0,2.71,14.8,0,0,0.73,0.61,0.42,3.03,0.07,0,6,20,1.69,0.17,1.77,0.72,0,0,0,0.57,0,0.56,0,0.97,3.19,2.07,0.45,16,2,0.83,0,0.27,0.08,-21.81,0.15,0.3,0,0,0.4,0,0,0,0.25,4.35,0.39,-0.76,0,0,2,0.74,0,0.1,0,0,0,0,0,0,1.85,0,477.46,7.72,0.01,0.74,3.48,1982.78,0,0.25,-0.29,0,0,2.41,0,0.05,0,0.73,0.56,0,54.28,7.47,0,37.97,0,0,0,0,3.01,0,0,0,0,6,0.14,1,7.79,0,0,0,0,2313.35,2.79,4.17,0,2.27,26.74,-0.35,0,0,1.53,0,-18.59,0,0,0,1.16,2,3.61,0.08,0,0,0,14.61,0,0,2.55,0,0,200.02,1987.59,17.23,0,0,0.54,1.29,3.04,1.01,5.86,0,0,0,78.83,4.22,1,0.82,0,0.06,0,0.16,2.37,1.67,87.56,0,0,0.04,0,0,1.16,0,0.06,2.75,-0.11,0,0,1.6,0,0,0.05,0.44,30.51,36.35,4.55,0,3.33,4.83,0.94,175.68,0.84,0,0,0,0,19,1069.56,0,0,0,6.85,0,0.6,0,1.38,0,1.59,4.39,0.34,0,0,0,0,0.62,0,0,0.11,4.65,0,0,0.46,11.06,0,0,1.77,0,0,0,1.87,2.85,2.25,0,0.96,0.74,0,4.39,0,8.13,0,-0.4,-0.99,0,0,0,0.18,0.01,7.06,0,2411.36,0,0,-254.93,0.44,3,0,0,0,0.68,0,0.08,1.09,0.25,6.72,0,0,0,3,0.54,0,0,0,19,0,20.36,0.31,0,0,9.75,0.58,0.44,0,0.73,0,0,0,11.06,2.97,14.66,0,0.55,3,1.75,0,0,0,4.03,0.4,1.22,3.34,0.84,7.75,-28.33,3.16,5,0,0.6,0.08,2.75,0,0,-0.42,5.45,0,18.75,1.13,2.77,1.85,0,0,4.42,0.02,0,0,10.42,0.25,0,1.84,1.95,0,0,0.5,0,0,0.16,-0.16,2.03,5.74,0,0.69,0,0,0,1.4,1.77,0,1.46,92.14,-0.31,714.89,0,0.09,0.15,0,0.25,0,0,6.56,0,0,0,38.02,42.56,0,-0.29,0,15.27,0,0,0.15,5.04,0.88,0.94,1,0,0,0,1.16,0,3.72,0,1045.14,0,0.44,0,-0.14,1.15,0,12.64,0,1.24,0.76,0,0,3.95,0.55,0.42,0.02,1.59,2.77,0.28,0.56,6,11.87,11.73,7.71,0,0,0,0,0,2.4,1.32,-52.84,14.64,0.96,1.95,0,0.85,2.51,114.09,0.46,0.41,0.4,0.13,0,0,3.02,0,0,0.15,91.26,0,46.39,8.1,0,0.13,18.94,0,0.03,0,4.63,0,0,-0.05,0,0,0.92,0,0,0,7.44,2,26.3,15.26,0,0,1.4,3.12,0,0.02,-0.25,0,0.1,-0.06,-0.14,7.68,2.67,0,11.34,416.36,0,0,2442.86,0.82,11,0.94,0,5.65,0,0.46,0,0,0,0,0,0,0,0,0,1.79,0,0.24,0,0,2.52,0,-0.56,0.09,-17.85,-0.61,2,0,1.85,0,3.17,0,0,0.05,0.62,1.1,0.5,0.46,11.79,1.32,0.21,1.71,0.09,0,21.34,0.35,0,0,8.64,0,0,0.09,0,0,0,0,0,0,0,-183.01,0,-0.02,0,0,0,0,1.69,0.69,0,818.18,0,-0.25,0,0,5.56,1.47,0,0,0,4.62,-4.45,6.46,47.83,0,10.89,0.54,937.66,0,-0.01,0,1.1,1.31,0,0.47,0.06,0,0.15,0,-0.5,1.62,0,0,0.5,-2.88,5.61,0.08,2615.87,0.45,0.61,0,0.68,0,0,0,0,-0.01,0,-0.37,0.23,0,12,0,14.95,0,503.83,0.68,3.69,5.16,5.92,54.96,0,0,0,2.13,0,0,-0.69,-1.56,1.44,0,0.74,0.82,0,0,0,2.54,3.93,0,0,2.64,4,-0.24,0,11.24,-0.03,0,0.99,0.14,0,0,17.23,0,0.14,0.02,0,0,3.16,2,1.22,5.02,0,-0.22,0,0.25,0.46,7.25,0,0,2.67,0,0,0.01,16.28,0,2.01,2.95,-14.39,0.25,0,0,4.93,0,1.22,0.3,1,0,40.31,-0.98,0,9,0,0,2.96,604.61,0.11,0,0,9.25,0.6,0,0,0.2,0.76,0.46,87.03,0,1.21,0.56,0,1.28,-0.05,0,0,228.13,87.89,1.14,0,0.84,0.15,0,1.61,0,0,0.56,0,0.29,0.49,287.1,0,0,0,-121.69,0,0,0.3,0,0,0,14.61,0,0,1.28,-143.89,0.75,0,3.16,0.36,1.72,0.68,556.67,24.9,39.79,0,0,-167.28,121.44,0,0,0.61,0,1.77,0,0,-0.01,0,0,3.17,8.19,0.31,1.65,0,1.26,9.75,0,0,10.23,0,1.11,12.32,3.3,7.72,2.12,0,0.82,0,0,0,1.61,0,0,15.32,0,45.33,3.61,0,0,0,0.82,1.28,0,0,31.08,0,0,0,7.72,3.24,5.33,344.64,247.01,6.15,0.4,0,130.04,1.17,0,9.43,0.6,0.26,0,0,0,11.73,7.99,-4.11,1,0.15,0,0.62,9.75,3.58,0,36.26,0,0,0,66.85,0.76,0,163.49,0.72,1.14,0,0.68,141.39,1.91,0,3.75,0,-0.61,1.03,0,-21.4,0,17.81,0,-18.02,0,0.35,0,1,2,0.27,0,0,0,15.85,0,4.15,0,15.11,0.77,0,0,0,2.94,3.25,32.68,0,0,1.41,27.25,1.2,17.51,0.82,0,3.56,0,0,6.97,0.14,0,0,4.3,3.37,1.39,2.53,0,0,0,0,0,0,16,0.63,1.5,0.6,0.87,32,0,12.08,2.65,0,0,0.93,1.3,0,0,0.28,0,1.77,2,0,-0.14,0,0,-0.54,0,4.91,0,24.26,0,1.1,1095.09,0,1.04,534.36,0,0,0,0,1.15,0,1,0,0.46,0,0,0,13.2,74.69,2,0,0,-9.91,0,0,0.11,0,0,0,0.46,0,0,0,0.08,0.01,0.86,21,0,0.07,0,65.17,0,0,0,-0.54,0,7.72,0.15,0,0.01,0,0,4.25,0,4.13,0,0.22,47.97,169.07,0,0,0,0.23,4.25,0,0.69,1.64,3.55,0,0,0,-1.55,0,3.62,0.14,0,5,0,0,0,0,0,0,0,0.95,0,0.31,0,1.21,3.43,0,-2.86,0,22.12,90.05,3.37,2.86,0,0.85,0,0,0,0,830.96,0,0,0,19,7.73,-0.33,0,0.72,1.22,1.54,2443.64,0,0.25,0,0,0.83,0,0,0.28,-0.29,0,0,0,0.21,5.25,0,0.29,0,0.49,25.14,0.33,1,1.84,-0.46,0,1.18,0.04,84.18,0,13.75,0.69,1.09,21.76,0,0,0,0.63,0,0.08,0.5,0,0.04,0,1.26,0.02,0,0,1.21,0.75,0,8.57,3.02,0.45,166.3,0,1.67,0,-0.05,1.25,0.01,0,0,1.73,1,0,0.65,0,28.7,8.07,0,0,473.6,7.99,0,0,0,0,1.03,0,-1.55,5.54,0,0,0.86,0,0.7,7.15,256.79,8.07,0,0.29,5.5,9.95,0,4.62,0,0.87,1632.35,0,1496.68,0,0,0,8.11,0.5,17.46,-0.12,0,32.72,0.7,0.19,1.2,0.01,0,2,5.27,0.69,0,9.75,0,4.17,1.09,0.62,0,0,0.84,0,1.46,2.34,34.17,0,0,0,0.99,0,4.29,1.48,4.28,0.63,5.37,0,1.21,0,0,0,0,1.93,0,0,-0.33,2.25,0.46,-2.87,19.17,0,0,0,0,0,0,0,0,-0.07,0,1.26,0,0,0,0,0.54,0.01,1,0,0.45,0.47,6.1,0.57,9.81,-0.3,0,0,0,0.21,0,2.48,0.64,0,0,0.14,0,0,-0.55,0,0,0.14,0,1.21,0,4.88,0,0,0,0,0,0,-1.03,0,1.03,0,0.04,5.48,0,1384.06,0.44,83.1,0.5,25.14,30,15.28,0,-3.02,6,0,0,0,0,0,0.54,0,186.5,156.21,0.85,2.74,0,1.15,0,-1.46,0,0.12,0,0,33.51,-0.08,0.29,7.22,16.26,0,0,0.13,0.61,0,0,3.55,0.65,2.13,1.32,0,0,425.2,0.96,0,14.94,0,0,0,0,0,0,0,0,0,0,21.34,0,0,1.1,11.06,0,4.17,0,0.47,3.6,-1.17,172.24,-18.3,0,3.98,1.1,0,0,0,0.06,0.36,0,2.59,1.39,2.18,85.24,0,3,0.13,0,0,0,0,-0.15,12.13,1.28,0,0.27,0,14.95,-0.39,214.04,0,0,0,0,-0.8,0.21,0.27,0,3.69,0.61,0,1.12,0.68,-0.33,1.85,0,0,0.04,0.81,0,0,0,-0.1,0.05,0.15,0,0,0,5,0.72,0,2.26,0.4,179.24,0.54,0.4,44.56,148.05,0,1.21,0.12,0,3.75,446.82,0.95,16,0.55,0.74,2.2,9.58,165.63,0 +UMLKV0200,L,METHYL N-BUTYRATE,C5H10O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,623-42-7,12180,CCCC(=O)OC,0.5276,0,1.63,0.49,-7.99,-6.63,0,0.4,0,0,0,0.1,0,57.14,0,0,-0.03,-0.29,0,0,0,0.11,0,0.45,0.53,0,0,0.29,0.31,-1.31,0.38,0,0,0,0,1.95,0,0,0,24.9,-0.89,65.91,-0.02,339.25,0,0,0,0,0.36,0.96,224.98,0,0,0,1.77,19.91,0.55,0,0.85,0,27.65,5,0.67,60.47,2,0,3.22,0.27,29.73,0,2.06,0,13.1,0.08,0,1.21,0,0,0,0,0.72,0.11,0.55,0.65,0,0,0.8,0,0,-2.46,-0.13,0,3.22,201.33,0,0,0,6.56,0,0,22.19,0,0,0,0.09,15.16,47.8,0,0.94,163.16,0.63,0,0,0,7.08,0,-0.12,0,13.1,0,3.77,-0.32,7.64,0,0,207.88,0,4.08,7.49,0,0,0,6.96,0,0,0,0,-0.36,-0.33,2.81,1.13,0,8.85,6,0.22,-1.84,1,0.08,7,0.98,-15.89,0,0,0,0,0,5,0,0.52,0.1,0,168.31,0,1.94,0.2,7.73,-2.16,0,0,45,3.35,9.34,0,0,1.44,0.27,1.21,0.4,0,0.54,0,0,0,0,0,169.34,131.59,0,-0.1,2.78,-0.07,0,0,0,0,-1.4,0,2,30.11,0.08,0,0,0.69,0.58,0,0.54,0,0,0,0,-0.1,0,0,15,148.23,0,10.81,25.85,0,5.25,0.4,0,0.71,0,3.56,0.03,0,0,0,31.02,0,0,0,3.66,10.19,169.02,-0.32,-0.4,0.04,8.08,0,24.87,0,0,1.79,0,4.9,3.95,0,25.89,1.79,1,0.62,0.27,25.35,0.19,0.14,12.49,0,2.19,0,0.7,0,30.21,0.02,3.29,2.21,0,0,-39.18,0,1.26,0,0,191.16,0,0,0.16,0,5.7,0,1.1,0,122.12,0,36.49,31.02,9.19,0,1.46,1.56,0,-0.01,0,0.71,0,2.38,0,0,0,0,0.87,0,0,3113.02,55.98,461.6,0.79,29.1,0,0,0,0,0,0.29,0,0,4.17,0.85,21.17,14.23,0.04,7.73,0,0,0,0.69,0,0,9.95,0,0,19.92,1.41,0,0,0,0,460.54,0.94,0.06,7.07,0,0.29,3.88,0.26,0,2,0,0,0,4.06,0,4.43,0,32.69,0.66,0,0,0.26,-9.15,0,0,24.76,0,2.06,0,0.94,0,-0.32,0.87,0.4,0,1.21,0,2.08,1.33,0,0.19,1,1.81,0.03,0,0.08,0.5,12.67,0,0.41,0.48,0,0,0,0.63,3.61,0,5.08,0,1.33,0,5.08,0,2.03,279.75,4.92,0.38,4.23,137.47,0,3.8,0,2,0.75,0.19,-0.37,1.06,3.61,3.29,0,-0.02,0,0,14.86,31.08,0.49,5,3.49,0,2028.24,0,0,0.15,4.35,0,6.96,-132.65,17.97,0,-0.06,0,-0.01,0,0.85,0.16,0,0.92,0.86,8.26,0,0,0,20.44,0,0,0,0,0,0,0,0,415.44,0,0.02,3,0,0.81,102.07,0.76,0,0,0.2,0,26.92,3.42,14.54,0,0,0,0,0,0.27,0.5,0,7.8,307.66,0,0,0,0,1060.76,0,0.76,0,0.48,0,3.73,1.63,0,0,0.77,0.31,0.07,3.03,0.22,0,18,24,1.76,0.64,3.89,1.13,0,0,0.05,0.39,0,0,0,4.52,2.74,2.48,1.47,20.09,3,1,0,0.4,0.06,-4.86,1.3,0.25,0,0,0.33,0.48,0,0,0.2,3.14,0.33,-0.21,0,0,4,0.81,0,0.03,0,0,0.77,0,0,0,2.73,0,629.82,12.69,0.19,1.33,3.52,3541.48,0,0.28,-0.35,0,0,2.85,0,0.36,0,0.77,0.79,0,64.32,7.79,0,41.07,0,0,0,0,2.96,0,0,0,0,7,0.11,0.67,8.01,0,0,0,1.02,2861.2,2.13,4.35,0,4.36,28.55,-0.31,0,0,4.18,0.69,-11.83,0,0,0,0.94,2,3.85,1.09,0,0.03,0,15.16,0,0,3.61,2.5,0,135.1,2854.05,22.56,0,0,0.51,3.36,3.22,2.79,6.15,0,0,0,85.42,6.46,1.5,1.1,0,0.1,0,-0.02,4.05,6.8,119.97,0.02,0,0.05,0,0,1.05,0,0.03,3.19,-0.34,0,0,0.94,0,0,0,0.67,29.45,38.51,5.99,0,3.43,6.25,0.94,457.47,0.87,0,0,0,0,23.44,1262.78,0,0,0,7.23,0,0.68,0,1.58,0,3.64,5.85,3.93,25,0,0,0.54,0.8,0,0,-0.19,2.89,0,0,0.58,14.86,271.03,0,3.89,0,0,0,1.89,2.15,2.86,0,0.92,0.77,0,6.54,0,8.59,0,-0.03,-0.66,0,0,0,0.47,0.01,9.14,0,4834.76,0,0,-217.22,0.78,5,0,0,0,0,3,0.05,0.58,0.15,6.92,0,0.31,0,1,0.51,0,0,0,23.45,0,23.74,0.4,1664.26,0,10.19,0.7,0.65,0,0.63,0,0,0,14.86,5.76,13.95,0,0.54,5,2.32,0,0,0,2.22,0.4,1.14,4.78,0.81,7.96,-9.05,0,3,0,0.83,0.39,3.19,0,0,-0.34,5.83,0,23.47,1.05,3.31,3.36,0,0,6.65,0.02,0,0,15.33,0.68,0,2.24,1.61,0,0,0.5,0,0,0.22,-0.15,2.58,42.27,0,2.21,0,0,0,2.02,2.21,0,1.28,131.45,-0.03,814.83,0,0.14,0.29,0,0.25,0,0,7.73,6.72,0,9,-2.51,-11.05,0,0.09,0,25.24,0,0,0.34,3.56,1.17,0.94,1,0,0,0,1.86,0,3.23,0,990.54,0,0.45,0,-0.01,0.82,0,17.07,0,1.36,-0.71,0,0,4.67,0.55,0.42,0.1,0.94,3.31,0.19,0,7,16.33,16.23,12.69,0,0,0,0,0,2.56,3.25,-87.7,19.35,0.92,2.46,0,0.68,4.82,97.58,0.44,0.33,0.4,0.4,0,0,2.94,0,0,0.71,73.14,0,45.92,7.74,0,0.41,10.95,0,0.08,0,8.37,0,0,-0.01,0,0,-0.24,0,0,0,7.89,1.79,26.3,25.23,0,0,1.52,3.35,0,0.02,0.14,4,-0.01,0.02,-0.9,7.73,9.35,0,20.79,490.16,0,0,3849.21,0.81,16,0.94,0,5.92,0,0.58,1.18,0,0.03,0,0,1286.97,0,0,0,2.08,0,0.35,0,0,3.75,0,-0.41,0.01,-19.26,0.31,2,0,2.97,0.01,3.35,0,0,0.5,0.4,0.67,0.5,0.46,12,1.4,0.2,2.4,-0.01,0,24.43,0.21,0,0.47,12.28,0,0,0.29,0,0,0,0,0,0.87,0,-109.96,0.03,-0.04,0,0,0,0,1.84,3.6,0,844.85,0,-2.25,0.24,0,5.88,1.65,0,0,0,6.08,-0.45,4.54,50.25,0,16.05,0.54,1130.36,0,0,0,1.62,1.51,0,0.44,0.23,0,0.37,0,-0.09,1.8,0,0,0.42,-1.18,7.19,0.06,4591.76,0.53,1.18,0,0.8,0,0,0,0,-0.01,0,-0.76,0.05,0,17,0,24.89,0,478.95,0,4.25,7.16,14.56,83.55,0,0,0,2.75,0,0,-0.62,-0.17,3.29,0,0.08,0.81,0.15,0.1,0,3.6,-0.12,0,0,1.41,5,-0.2,0,6.79,-0.04,0,0.96,0.43,0,0,22.56,0,0.11,0.02,0,0,0,3,1.38,6.02,0,-0.04,0,0.8,1.6,5.09,1.15,1.85,3.17,0,0,0.04,23.52,1.19,2.6,2.89,-14.65,0.3,0,0,3.05,0,0.9,1.02,0,0,83.02,-1.08,0,15,0,0,2.87,617.02,0.44,0,0,1.71,0.56,0,0,0.12,0.81,0.15,86.53,0,1.21,0.79,0,4.84,-0.03,0,0,-30.1,123.9,4.69,0,0.81,0.71,0,1.05,0.08,0,1.09,0,0.41,0.61,275.09,0.26,0.11,0,-146.42,0,0,1,0,0,7.07,15.16,0,0,1.65,-263.77,0.52,0,0,0.14,1.88,1.28,780.58,22.57,37.05,0,0,-283.81,221.43,2,0,0.5,0,2.21,184.92,0,-0.04,0,0,3.35,13.1,0.19,1.13,0,0.87,10.19,0,0,15.03,0,1.08,17.1,3.43,12.69,2.09,0,0.85,0,0,0,1.59,0,0,25.2,0,85.5,-3.98,0,0,0,1.01,0.93,0,0,72.91,0,0,0,12.69,3.27,3.84,311.91,357.86,6.54,0.4,0,216.5,1.13,0,13.81,1.25,0.26,0,0,0,16.23,11.52,-12.1,1,0.09,0,0.57,10.19,3.81,0,55.98,0,0,0,45.1,0.81,0,163.99,0.32,1.44,0,0,117.4,1.13,0,2.03,0,-0.2,2.05,0.02,0.07,0,40.3,0,-36.39,0,0.35,0.07,1,1,0.27,0,0,0,25.61,0,4.78,0,19.68,1.11,0,0,0,4.47,3.75,55.98,0,0,1.45,31.14,1.55,22.66,0.84,0,3.49,0,0,10.07,0.31,0,0,5.75,4.4,2.46,3.42,0,0,0,0,0,0,20.09,0.5,1.5,-0.33,2.73,50,0,16.6,4.14,0,0,1.06,3.79,0,0,0.94,0,2.21,1,0,-0.72,0,0,0,0,10.54,0,33.26,0,0,1243.42,0,0.75,613.17,0,0,0,0,1.81,0,1,0,0.31,0,0,0,27.32,140.27,2,0,4.61,-11.97,0,0,0.76,0,0,0,0.58,0,0,0,0.08,0.01,0.79,28,0,0.07,0,83.92,0,0,0,-0.11,0,12.69,0.09,0,0.01,0,0,-0.55,0,5.46,0,0.27,94.76,172.95,0,0,0,0.9,6.44,46.76,1.06,1.8,3.64,0,0,0,-1.98,0,5.03,0.37,0,6,0,0,0,0,0,0,0,1.03,0,0.08,0,1.22,2.71,0.44,-1.18,0,29.73,109.98,3.31,1.49,0,0.68,0,3.09,0,0,1675.78,0,0,0,23.45,12.69,-0.12,0,0.86,1.11,1.22,3326.11,0,0.26,0,0,0.81,0,0,0.85,0.04,0,0,0.51,0.3,6.87,0,0.23,0,-0.29,23.74,-16.28,0,2.24,-0.36,0,1.46,0.02,125.92,0,8.52,0.57,1.87,22.65,1,0,0,0.55,0,0.14,0.21,0,-0.68,0,1.16,0.05,0,1.69,2.03,3.32,0,-2.73,3.29,0.42,112.81,0,1.07,216.33,-0.05,0,0,0,0,2.59,1,0.1,0.95,0,52.26,12.86,0,0,513.11,7.74,0,0,0,0,1.04,0,-1.98,6.47,0,0,0.39,0,1.18,8.08,289.08,12.86,0,0.49,7.06,14.84,0,4.84,0,1.48,2371.64,0,2707.47,0,0,0,8.5,0.5,16.33,-0.13,0,40.8,0.89,0.31,0.15,0.01,0,2,3.47,0.8,0,10.19,0,4.35,0.41,0.56,0,0,0.67,0,1.33,2.19,42.35,0,0,0.2,1.74,0.71,4.53,1.47,5.81,0.57,6.92,0,1.21,0,1.41,0,0,2.14,0.1,0,-0.12,1.06,0.54,-1.18,19.17,0,0,0,0,0,0.02,0,0,-0.02,0,1.11,0,0,0,0,0.51,0.12,0,0,0.57,0.49,78.74,0.69,9.54,0.15,0,0,0,0.08,0,2.94,0.59,0,0,0.32,0,0,-0.08,0,0,0.11,0,1.21,0,5.19,0,0,0,0,0,0,-0.52,0,1.01,9.14,0.36,3.98,0,4064.26,0.41,93.1,-0.08,23.74,50,25.24,0,2.79,10,0,0,0,0,0,1.4,0,874.92,106.09,0.87,4.05,0,5.25,0,-0.94,0,0.39,0,0,36.27,0.02,0.3,1.85,26.09,0.01,0,0.08,-0.09,0,0,3.61,1.26,2.61,3.34,0,0,744.43,-0.07,0,24.88,0,0,0.01,0,0,0,0,0,0,0,24.43,0,0,0,14.86,0,4.35,0,0.49,4.73,-0.79,166.72,-6.11,0,3.7,0,0,0,0,0.05,0.73,0,3.83,2.02,2.3,70.65,0.51,1.5,-0.06,0,0,0,0,-0.21,19.91,0.91,0.03,0.27,0,15.56,-0.13,289.03,1,0,0,0,-0.8,0.13,0.32,0,4.25,0.59,0,2.18,0,-0.12,2.37,0,0,0.11,1,0,0,0,-0.01,0.1,0.09,0,0,0,6,0.77,0,2.3,0.4,179.38,0.55,0.47,36.58,47.86,0,1.21,0.31,0,3.27,380.19,1.02,16,0.28,1.72,2.2,17.09,167.89,0 +UMLKV0201,L,N-PROPYL ACETATE,C5H10O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,109-60-4,7997,CCCOC(=O)C,0.5483,0,0.77,0.4,-7.33,-6.63,0,0.4,0,0,0,0.1,0,55.83,0,0,-0.2,-0.18,0,0,0,0.07,0,0.37,0.4,0,0,0.41,0.24,-1.28,0.42,0,0,0,0,1.95,0,0,0,28.58,-6.4,65.08,0.01,339.05,0,0,0,0,0.31,0.96,224.98,0,0,0,1.74,20.07,0.55,0,0.82,0,30.7,4,0.67,60.47,2,0,3.32,0.27,30.81,0,2.97,0,10.24,0.08,0,1.21,0,0,0,0,0.72,0.01,0.54,0.65,0,0,0.76,0,0,1.6,-0.13,0,2.93,194.65,0,0,0,8.47,0,0,22.73,0,0,0,0.16,15.71,47.8,0,0.94,165.94,1.13,0,0,0,7.03,0,-0.19,0,13.25,0,3.76,-0.23,7.86,0,0,207.88,0,4.44,7.32,0,0,0,6.69,0,0,0,0,-0.06,-0.93,2.81,0.9,0,13.33,6,0.22,-1.74,1,0.16,7,0.98,26.01,0,0,0,0,0,5,0,0.52,0.1,0,168.31,0,1.96,0.41,7.83,-2.16,0,0,47,3.59,9.37,0,0,1.52,0.27,1.21,0.46,0,0.54,0,0,0,0,0,167.34,131.59,0,-0.29,2.86,-0.07,0,0,0,0,-4.54,0,2,30.11,0.08,0,0,0.69,0.58,0,0.54,0,0,0,0,0.08,0,0,15,148.23,0,10.6,26.16,0,5.25,0.4,0,0.66,0,3.56,0.03,0,0,0,28.55,0,0,0,3.38,9.98,172.25,-0.21,-0.14,0.09,8.07,0,24.89,0,0,1.86,0,4.93,4.39,0,25.89,1.79,1,0.63,0.27,25.24,1.31,0.14,12.49,0,1.98,0,0.7,0,28.13,-0.02,3.01,2.24,0,0,-127.24,0,1.23,0,0,162.6,0,0,0.16,0,5.7,0,1.11,0,111.12,0,36.49,31.06,13.53,0,1.55,1.5,0,-0.03,0,0.66,0,2.4,0,0,0,0,0.9,0,0,2984.99,53.98,475.26,0.93,28.23,0,0,0,0,0,0.04,0,0,4.17,1.06,19,16.77,0.04,7.74,0,0,0,0.67,0,0,9.95,0,0,20.09,0.82,0,0,0,0,413.16,0.88,0.08,7.27,0,0.2,3.64,0.04,0,1,0,0,0,3.82,0,4.08,0,35.13,0.66,0,0,0.26,-9.15,0,0,24.77,0,2.07,0,0.85,0,-0.32,0.87,0.41,0,1.21,0,2.08,2.31,0,0.18,1,1.81,0.03,0,0.08,0.5,12.67,0,0.41,0.48,0,0,0,0.6,3.61,0,5.17,0,1.34,0,5.17,0,-167.72,279.75,4.57,0.38,4.23,134.33,0,3.9,0,2,0.63,0.18,0.61,0.99,3.61,3.29,0,-0.02,0,0,15.4,31.08,0.78,5,3.59,0,2583.79,0,0,0.16,4.55,0,6.69,-192.7,17.01,0,0.1,0,-0.04,0,0.81,0.16,0,0.88,0.83,6.11,0,0,0,21.05,0,0,0,0,0,0,0,0,381.39,0,0.01,3,0,0.77,102.07,0.68,0,0,0.2,0,26.92,3.49,14.53,0,0,0,0,0,0.18,0.5,0,7.65,471.64,0,0,0,0,896.78,0,1.06,0,0.49,0,3.77,1.87,0,0,0.72,0.19,-0.29,3.15,0.21,0,39,24,1.74,0.81,4,1.05,0,0,1,0.37,0,0,0,6.52,2.74,2.7,1.57,22.51,3,0.89,0,0.48,0.08,-13.17,1.57,0.25,0,0,0.4,0.08,0,0,0.2,3.08,0.33,-1.08,0,0,3,0.74,0,0.09,0,0,1.19,0,0,0,2.95,0,629.82,12.7,0.18,1.52,3.49,3222.6,0,0.25,-0.32,0,0,2.74,0,0.59,0,0.72,0.91,0,77.24,7.43,0,39.46,0,0,0,0,3.13,0,0,0,0,7,0.14,0.67,8.01,0,0,0,1.02,2861.2,2.13,4.55,0,4.43,28.7,-0.07,0,0,4.23,1.39,-8.47,0,0,0,0.94,2,3.81,0.95,0,0.03,0,15.16,0,0,3.61,0.71,0,121.3,2854.05,24.3,0,0,0.51,2.85,3.22,4.36,6.04,0,0,0,90.75,4.94,2.6,1.82,0,0.08,0,-0.09,3.35,6.2,117.66,0.02,0,0.07,0,0,1.21,0,0.02,2.98,-0.25,0,0,0.86,0,0,0,0.44,28.58,33.63,5.4,0,3.37,5.94,0.94,423.43,0.84,0,0,0,0,25.12,1306.66,0,0,0,7.1,0,0.68,0,1.23,0,3.73,5.26,5.04,25,0,0,0.55,0.73,0,0,-0.31,2.87,0,0,0.58,15.4,271.03,0,3.99,0,0,0,1.89,2.15,2.86,0,0.92,0.73,0,6.79,0,8.42,0,-0.09,-0.15,0,0,0,1.42,0.01,9.14,0,4962.78,0,0,-69.12,0.73,5,0,0,0,0,3,0.06,0.58,0.22,7.43,0,0.31,0,1,0.51,0,0,0,25.14,0,23.45,0.4,1664.26,0,9.98,0.61,0.57,0,0.67,0,0,0,15.4,3.52,12.31,0,0.53,4,2.4,0,0,0,3.21,0.4,1.14,4.43,0.81,7.74,-3.29,0,3,0,0.83,0.51,2.98,0,0,-0.34,6.52,0,24.39,1.2,3.27,2.75,0,0,6.9,0.02,0,0,15.47,0.51,0,2.26,1.61,0,0,0.5,0,0,0.22,-0.16,2.44,47.49,0,3.24,0,0,0,1.97,2.26,0,1.28,131.45,-0.23,823.93,0,0.33,0.24,0,0.25,0,0,7.27,6.72,0,9,-12,-12.85,0,-0.19,0,25.25,0,0,0.98,2.82,1.17,0.94,1,0,0,0,1.96,0,2.88,0,907.42,0,0.45,0,-0.04,1,0,17.07,0,1.2,-0.55,0,0,5.02,0.55,0.42,0.23,1.17,3.27,0.23,0,7,16.33,17.45,12.69,0,0,0,0,0,2.56,3.3,-82.32,19.35,0.92,2.43,0,0.64,4.13,97.51,0.44,0.33,0.4,0.58,0,0,3.12,0,0,0.75,73.14,0,45.92,7.74,0,0.56,10.21,0,0.04,0,9.49,0,0,-0.01,0,0,-0.28,0,0,0,7.73,1.86,26.3,25.24,0,0,1.46,3.48,0,0.02,-0.18,4,0.02,-0.04,-0.58,7.73,10.95,0,20.05,528.47,0,0,3761.15,0.78,16,0.94,0,5.34,0,0.58,0.95,0,0.05,0,0,1236.84,0,0,0,1.79,0,0.35,0,0,4.13,0,-0.41,-0.08,-17.92,-0.68,2,0,2.5,0,3.59,0,0,0.53,0.54,1.15,0.5,0.47,11.89,1.41,0.2,2.35,0.02,0,25.11,0.17,0,0.47,11.8,0,0,0.42,0,0,0,0,0,0.16,0,-151.86,0.03,-0.03,0,0,0,0,1.84,4.8,0,752.51,0,-2.25,0.24,0,5.79,1.6,0,0,0,5.46,-1.36,4.18,49.33,0,16.15,0.54,1130.36,0,0,0,1.63,1.51,0,0.44,0.39,0,0.4,0,0.07,1.77,0,0,0.42,-1.21,6.72,0.08,4586.25,0.4,1.98,0,0.85,0,0,0,0,-0.01,0,-0.76,0.09,0,17,0,24.91,0,490.18,0,4.4,5.35,14.47,79.65,0,0,0,2.75,0,0,-0.66,-0.45,2.88,0,0.08,0.81,0.14,0.14,0,3.61,-0.19,0,0,6.51,5,-0.2,0,7.26,0.03,0,0.96,0.58,0,0,24.3,0,0.11,0.02,0,0,0,3,1.01,6.02,0,-0.19,0,0.8,1.47,5.09,1.09,0.49,3.17,0,0,0.01,23.52,1.24,2.46,2.88,-5.22,0.3,0,0,3.24,0,0.9,0.7,0,0,111.43,-1.08,0,15,0,0,2.57,610.1,0.86,0,0,3.28,0.56,0,0,0.12,0.74,0.11,86.53,0,1.21,0.79,0,4.38,-0.1,0,0,-179.96,123.9,4.38,0,0.78,1.42,0,0.99,0.05,0,0.69,0,0.2,0.67,274.77,0.26,1.67,0,-146.42,0,0,0.7,0,0,6.8,16.64,0,0,1.41,-94.02,0.52,0,0,-0.16,1.88,2.1,780.58,22.57,37.05,0,0,-177.83,227.93,2,0,0.51,0,2.26,184.92,0,-0.01,0,0,3.59,13.25,-0.26,1.12,0,0.95,9.98,0,0,15.22,0,1.23,17.1,3.36,12.7,2.09,0,0.81,0,0,0,1.62,0,0,23.13,0,59.17,-2.53,0,0,0,0.94,1.14,0,0,74.73,0,0,0,12.7,3.37,6,303.14,353.35,6.42,0.4,0,216.64,1.28,0,13.81,1.18,0.3,0,0,0,17.45,11.87,-12.1,3,0.1,0,0.57,9.98,3.81,0,55.98,0,0,0,46.67,0.76,0,163.79,0.48,1.31,0,0,98.79,1.33,0,8.78,0,-0.07,1.31,0.06,-5.78,0,24.63,0,-33.68,0,0.35,0,1,1,0.27,0,0,0,23.63,0,4.78,0,19.68,1.92,0,0,0,4.86,3.75,51.12,0,0,1.53,37.84,1.34,22.66,0.81,0,3.59,0,0,10.41,0.87,0,0,5.44,4.34,2.47,3.42,0,0,0,0,0,0,22.51,0.47,1.5,-0.17,2.13,52,0,16.6,3.65,0,0,4.32,3.23,0,0,0.88,0,2.26,1,0,-0.12,0,0,-0.16,0,10.59,0,35.7,0,0,1243.42,0,0.75,613.76,0,0,0,0,1.81,0,1,0,0.31,0,0,0,24.78,133.77,2,0,4.61,-2.75,0,0,0.87,0,0,0,0.58,0,0,0,0.08,0.01,1.08,28,0,0.08,0,83.33,0,0,0,0.04,0,12.69,0.09,0,0.01,0,0,0.9,0,5.01,0,0.27,125.7,165.83,0,0,0,1.06,6.65,44.94,1.02,1.8,3.6,0,0,0,-1.79,0,4.58,0.39,0,6,0,0,0,0,0,0,0,1.03,0,0.2,0,1.22,2.6,0.44,-1.21,0,30.81,109.98,3.41,6.78,0,0.68,0,2.97,0,0,1994.67,0,0,0,25.13,12.7,-0.19,0,0.86,1.08,0.86,3326.11,0,0.26,0,0,0.81,0,0,0.74,-0.09,0,0,0.51,0.24,6.41,0,0.2,0,-0.15,23.74,-9.41,0,2.26,-0.36,0,1.35,0.03,121.62,0,8.45,0.59,1.98,22.66,1,0,0,0.55,0,0.13,0.21,0,-0.45,0,1.16,0.04,0,0.44,2.12,4.66,0,3.77,3.18,0.42,121.4,0,1.32,207.91,-0.04,0,-0.02,0,0,2.24,1,0.1,0.82,0,49.76,11.87,0,0,513.64,7.74,0,0,0,0,1.01,0,-1.79,5.99,0,0,2.54,0,1.1,8.07,287.56,11.87,0,0.29,6.61,14.96,0,4.8,0,1.14,2371.64,0,2549.49,0,0,0,8.5,0.5,16.36,0.1,0,45.64,0.89,0.31,-0.63,0.01,0,2,3.71,0.74,0,9.98,0,4.55,0.28,0.56,0,0,0.64,0,1.33,1.98,47.18,0,0,0.2,2.53,0.68,4.49,1.47,5.2,0.71,6.48,0,1.21,0,1.45,0,0,2.19,0.07,0,-0.19,1.59,0.41,-1.21,19.17,0,0,0,0,0,0,0,0,-0.02,0,1.22,0,0,0,0,0.51,0.57,0,0,0.43,0.48,127.12,0.69,9.53,-0.21,0,0,0,0.08,0,2.84,0.58,0,0,0.31,0,0,-0.21,0,0,0.14,0,1.21,0,5.11,0,0,0,0,0,0,0.18,0,1.01,9.14,0.29,3.9,0,3514.22,0.41,110.81,0.11,22.33,51.5,25.27,0,-3.71,10,0,0,0,0,0,1.52,0,1120.96,109.57,0.84,4.08,0,2.65,0,-2.26,0,0.57,0,0,36.27,-0.04,0.28,-9.49,26.4,0,0,0.09,0.13,0,0,3.58,1.22,2.44,3.37,0,0,652.17,-0.32,0,24.9,0,0,0.01,0,0,0,0,0,0,0,25.11,0,0,0,15.4,0,4.55,0,0.49,4.73,-0.81,171.13,-8.44,0,3.68,0,0,0,0,0.05,0.68,0,3.85,1.98,2.54,70.65,0.56,1.5,-0.04,0,0,0,0,-0.2,20.08,0.66,0,0.27,0,15.56,-0.18,276.97,2,0,0,0,-0.8,0.13,0.34,0,4.4,0.59,0,2.15,0,-0.19,2.36,0,0,0.19,1,0,0,0,-0.03,0.06,0.1,0,0,0,6,0.72,0,2.22,0.4,179.29,0.48,0.46,30.92,91.74,0,1.21,0.25,0,3.11,340.73,1.09,16,2,1.34,2.2,26.2,167.89,0 +UMLKV0202,L,ISOPROPYL ACETATE,C5H10O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,108-21-4,7915,CC(C)OC(=O)C,0.5323,0,1.43,0.49,-5.95,-6.63,0,0.4,0,0,0,0.13,0,61.8,0,0,-0.2,0.48,0,0,0,0.06,0,0.45,0.46,0,0,0.82,0.29,-1.82,0.43,0,0,0,0,2.07,0,0,0,26.01,-6.45,67.03,-0.02,350.87,0,0,0,0,0.28,0.96,0,0,0,0,1.75,17.22,0.55,0,0.79,0,22.37,4,0,0,2,0,3.28,0.27,28.35,0,3.09,0,11.42,0.08,0,1.21,0,0,0,0,0.72,0.13,0.58,0.84,0,0,0.71,0,0,-3.48,-0.13,0,2.79,188.84,0,0,0,1.02,0,0,24.97,0,0,0,1.31,15.36,34.96,0,0.94,203.93,1.29,0,0,0,7.48,0,-0.21,0,12.01,0,3.87,0.08,8.15,0,0,207.88,0,4.22,7.66,0,0,0,0,0,0,0,0,-0.34,-1.64,2.06,0,0,17.29,6,0.22,-2.37,1,0,7,0.98,-118.66,0,0,0,0,0,5,0,0.49,0.13,0,168.31,0,1.82,0,8.61,-2.16,0,0,38,4.24,9.33,0,0,1.48,0.27,1.21,0.38,0,0.54,0,0,0,0,0,164.21,131.59,0,-0.51,3.29,-0.07,0,0,0,0,0.35,0,3,0,0.08,0,0,0.5,0.56,0,0.59,0,0,0,0,-0.15,0,0,15,148.23,0,11,23.68,0,5.25,0.5,0,0.74,0,3.56,0.01,0,0,0,55.92,0,0,0,3.16,10.03,184.92,0.1,-0.75,0,8.29,0,22.41,0,0,1.88,0,4.93,3.2,0,25.89,1.79,1,0.69,0.27,26.91,0.8,0.17,12.49,0,1.77,0,0.77,0,27.08,0.03,2.54,2.39,0,0,9.82,0,1.16,0,0,176.26,0,0,0.32,0,5.86,0,1.11,0,122.31,0,36.61,34.13,5.58,0,1.53,1.51,0,0.06,0,0.78,0,2.3,0,0,0,0,0,0,0,3503.33,47.22,522.78,0.85,28.36,0,0,0,0,0,0.07,0,0,3.06,0.78,16.32,17.9,0.05,7.74,0,0,0,0.75,0,0,9.95,0,0,17.24,0,0,0,0,0,438.84,1.13,0,8.51,0,0.15,3.72,0.01,0,1,0,0,0,5.29,0,7.99,0,32.67,0,0,0,0,-9.15,0,0,23.3,0,2.14,0,0.92,0,-0.32,0,0.46,0,1.21,0,2.08,2.51,0,0.08,0,1.79,0.01,0,0.08,0.5,12.51,0,0,0,0,0,0,0.54,3.26,0,5.11,0,1.66,0,5.11,0,-491.47,0,4.86,0.39,0,139.22,0,3.85,0,2,0.63,0.08,1.05,0.57,3.71,2.78,0,-0.02,0,0.03,14.18,0,0.85,5,285715.79,0,3328.52,0,0,0.07,4.61,0,0,542.07,12.31,0,0.18,0,-0.03,0,0.79,0.16,0,0.73,0.83,6.28,0,0,0,18.25,0,0,0,0,0,0,0,0,405.83,0,0.01,4,0,0.72,102.07,0.73,0,0,0.24,0,26.9,3.44,14.64,0,0,0,0,0,0.25,0.33,0,7.96,245.1,0,0,0,0,909.33,0,1.35,0,0.53,0,3.42,3.34,0,0,0.68,0.28,0.25,3.12,0.26,0,18,26,1.75,0.49,3.95,1.06,0,0,0,0.38,0,0,0,2.73,2.79,2.59,1.52,21.3,2,0.79,0,0.35,0.32,-23.42,1.34,0.42,0,0,0.32,0.16,0,0,0.94,3.14,0.33,-0.94,0,0,3,0.62,0,0.13,0,0,0,0,0,0,3.34,0,629.82,11.46,0.08,1.69,3.51,3547.1,0,0.27,-0.31,0,0,2.7,0,0.39,0,0.68,1.31,0,80.37,7.73,0,37.52,0,0,0,0,3.09,0,0,0,0,7,0.29,1,7.66,0,0,0,0,2861.2,2.02,4.61,0,4.81,28.49,-0.53,0,0,4.27,0,2.79,0,0,0,0.94,2,3.89,0.77,0,0.01,0,17.28,0,0,3.25,1.45,0,142.41,2854.05,21.64,0,0,0.51,2.95,3.3,4.75,6.3,0,0,0,95.22,5.05,1,1.98,0,0.08,0,0.16,3.61,6.26,107.09,0.01,0,1.19,0,0,1.22,0,0.03,3.03,0.04,0,0,1.13,0,0,0,0.44,29.14,37.18,5.33,0,3.39,6.11,0.94,173.57,0.82,0,0,0,0,29.7,1471.6,0,0,0,7.42,0,0.7,0,2.37,0,3.68,5.23,2.68,0,0,0,0,0.81,0,0,-0.03,3.13,0,0,0.56,14.18,0,0,3.95,0,0,0,2.05,2.15,2.63,0,0.92,0.68,0,7.98,0,8.8,0,-0.18,-1.14,0,0,0,2.09,0,9.14,0,4937.3,0,0,-20.67,0.44,5,0,0,0,0,3,0.13,0.56,0.29,6.72,0.03,0.38,0,1,0.51,0,0,0,29.69,0,18.08,0.38,0,0,10.03,0.94,0.63,0,0.66,0,0,0,14.18,6.55,15.1,0,0.57,4,2.18,0,0,0,2.18,0.4,1.14,4.74,0.68,7.34,-0.86,0,3,0,0.83,0.16,3.03,0,0,-0.34,6.17,0,30.55,1.18,3.13,2.95,0,0,8.11,0.01,0,0,17.5,0.4,0,10.16,1.95,0,0,0.5,0,0,0.24,-0.17,2.41,5.67,0,3.42,0,0,0,2.04,2.37,0,2.03,131.45,-0.23,811.53,0,1.65,0.26,0,0.5,0,0,7.26,0,0,0,25,30.11,0,-0.46,0,22.78,0,0,1.88,2.83,1.1,0.94,1,0,0,0,1.95,0,4.08,0,1032.59,0,0.45,0,-0.08,3.46,0,17.07,0,0.78,1.74,0,0,4.67,0.52,0.42,0.23,1.56,3.13,0.28,0,7,16.33,16.22,11.45,1,0,0,0,0,2.56,3.25,-55.09,19.35,0.92,2.51,0,0.85,2.48,110.71,0.49,0.33,0.4,0.58,0,0,3.09,0,0,0.49,73.14,0,45.92,7.74,0,0.59,11.1,0,0.26,0,11.05,0,0,-0.01,0,0,0.66,0,0,0,8.03,1.88,26.3,22.77,0,0.03,1.48,4.36,0,0.04,-0.39,0,0.04,-0.09,0.11,7.73,8,0,23.93,456.97,0,0,3898.21,0.68,16,0.94,0,5.58,0,0.56,0,0,0,0,0,0,0,0,0,1.79,0,0.35,0,0,4.97,0,-0.41,0.06,-15.99,-1.97,2,0,2.72,0,4.24,0,0,0.44,0.62,1.36,0.5,0.48,11.89,1.4,0.2,2.82,-0.09,0,2000010.53,0.25,0,0,12.47,0,0,0.45,0,0,0,0,0,0.31,0,-656.43,0,0,0,0,0,0,1.84,2.06,0,806.66,0,-2.25,0,0,6.03,1.6,0,0,0,5.38,-2.88,4.13,50.17,0,18.25,0.54,1130.36,0,0,0,1.63,1.51,0,0.61,0.39,0,0.47,0,-0.13,1.76,0,0,0.58,-1.75,6.87,0,4586.2,0.47,2.24,0,0.94,0,0,0,0,-0.01,0,-0.76,0.25,0,17,0,22.43,0,512.64,0,4.05,5.46,15.12,70.23,0,0,0,2.75,0,0,-0.7,-0.81,3.13,0,0.08,0.68,0.1,0,0,3.25,-0.21,0,0,3.89,4,-0.2,0,7.84,-0.04,0,0.96,0.61,0,0,21.64,0,0.11,0.04,0,0,0,2,1.69,6.02,0,-0.17,0,0.8,1.2,5.17,0,0.99,3.17,0,0,0,23.52,1.31,2.46,3.05,-27.85,0.23,0,0,3.4,0,0.97,0.62,0,0,120.93,-1.08,0,15,0,0,3.02,638.82,0.54,0,0,9.17,0.52,0,0,0.12,0.62,0.11,87.81,0,1.21,1.31,0,4.24,0.01,0,0,449.97,123.9,4.33,0,0.68,2.38,0,1.03,0,0,0.82,0,0.94,0.63,301.96,0,0,0,-146.42,0,0,0.65,0,0,0,17.28,0,0,1.6,-584.91,0.49,0,0,0.26,1.88,2.15,780.58,21.16,37.05,0,0,66.92,236.44,0,0,0.68,0,2.37,0,0,-0.04,0,0,4.24,12.01,0.52,1.1,0,1,10.03,0,0,17.24,0,1.2,17.1,3.38,11.46,2.16,0,0.78,0,0,0,1.66,0,0,21.68,0,68,8.46,0,0,0,1.09,1.56,0,0,31.08,0,0,0,11.46,3.34,6,334.07,310.13,6.65,0.4,0,216.8,1.25,0,13.81,1.25,0.3,0,0,0,16.22,13.51,-12.1,3,0.12,0,0.61,10.03,3.81,0,47.22,0,0,0,52.56,0.73,0,163.79,0.62,1.5,0,0,114.58,1.53,0,5.34,0,-0.02,0.82,0.06,-16.95,0,45.84,0,-20.49,0,0.35,0.01,1,1,0.27,0,0,0,22.15,0,4.66,0,19.68,2.06,0,0,0,5.9,3.75,43.13,0,0,1.5,35.42,1.52,22.66,0.79,0,285715.79,0,0,11.76,1.83,0,0,5.65,4.2,2.37,3.42,0,0,0,0,0,0,21.3,0.63,2.5,0.47,2.11,48,0,16.6,3.93,0,0,2.46,3.16,0,0,0.92,0,2.37,1,0,-0.79,0,0,-0.46,0,11.61,0,33.24,0,0,1243.42,0,0.75,542.8,0,0,0,0,0,0,1,0,0.26,0,0,0,26.59,162.39,2,0,0,-23.94,0,0,0.77,0,0,0,0.56,0,0,0,0.08,0,1.55,28,0,0.03,0,90.83,0,0,0,-0.11,0,11.45,0.11,0,0,0,0,-4.09,0,4.99,0,0.35,55.69,166.83,0,0,0,0.54,7.78,0,1.12,1.8,3.62,0,0,0,0,0,4.64,0.46,0,7,0,0,0,0,0,0,0,1.02,0,0.31,0,1.35,2.67,0,-1.75,0.5,28.35,109.98,3.42,4.12,0,0.87,0,0,0,0,1962.17,0,0,0,29.7,11.47,-0.21,0,0.83,1.08,1.29,3326.11,0,0.25,0,0,0.84,0,0,0.76,-0.28,0,0,0,0.31,6.58,0,0.24,0,0.41,21.93,4.92,0,10.16,-0.36,0,1.54,0.03,84,0,9.9,0.64,2.33,21.21,0,0,0,0.55,0,0.1,0.21,0,0.2,0,1.16,0.03,0,0.88,2.04,1.99,0,7.72,2.78,0.44,123.4,0,1.82,0,-0.04,0,0.02,0,0,2.68,1,0,0.92,0,31.24,11.14,0,0,450.06,7.74,0,0,0,0,1.01,0,0,6.62,0,0,1.56,0,1.13,8.29,287.93,11.14,0,0.47,6.76,16.85,0,4.98,0,0.94,2371.64,0,2961.63,0,0,0,8.16,0.5,16.96,-0.12,0,43.21,0.89,0.29,0.54,1.01,0,2,4.19,0.74,0,10.03,0,4.61,0.31,0.6,0,0,0.84,0,1.33,1.77,44.76,0,0,0,2.96,0,4.65,1.47,5.17,0.88,6.67,0,1.21,0,0,0,0,2.22,0,0,-0.21,2.13,0.48,-1.75,19.5,0,0,0,0,0,0,0,0,-0.02,0,1.24,0,0,0,0,0.51,0,0,0,0.49,0.51,18.29,0.5,10.64,-0.44,0,0,0,0.07,0,2.84,0.62,0,0,0.21,0,0,-0.38,0,0,0.29,0,1.21,0,5.26,0,0,0,0,0,0,-0.51,0,1.01,0,0.56,4.38,0,3940.94,0.43,93.44,0.23,21.93,69,22.79,0,-9.28,10,0,0,0,0,0,1.51,0,559.51,130.02,0.82,4.08,0,2.43,0,-3.35,0,0.57,0,0,34.27,-0.12,0.24,9.73,23.93,0,0,0.11,0.27,0,0,3.6,0.72,2.33,5.04,0,0,819.2,0.67,0,22.42,0,0,0,0,0,0,0,0,0,0,2000010.53,0,0,0,14.18,0,4.61,0,0.49,4.89,-1.09,170.25,-31.26,0,3.95,0,0,0,0,0.05,0.65,0,3.85,2.05,3.02,70.65,0.56,1.5,0.1,0,0,0,0,-0.15,17.23,0.85,0,0.27,0,17.04,-0.68,243.93,0,0,0,0,-0.8,0.13,0.22,0,4.05,0.59,0,2.02,0,-0.21,2.44,0,0,0.21,1,0,0,0,-0.06,0.17,0.13,0,0,0,6,0.68,0,2.35,0.4,199.2,0.42,0.45,31.36,256.68,0,1.21,0.33,0,3.81,414.85,0.99,16,1.21,0.53,2.3,11.67,167.89,0 +UMLKV0203,L,N-BUTYL ACETATE,C6H12O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,123-86-4,31272,CCCCOC(=O)C,0.6908,0,1.21,0.43,-7.26,-6.55,0,0.4,0,0,0,0.11,0,71.96,0,0,-0.2,-0.18,0,0,0,0.06,0,0.39,0.42,0,0,0.41,0.27,-1.45,0.41,0,1.09,0,0,2.25,0,0,0,37.3,-7.89,68.74,-0.02,337.15,0,0,0,0,0.57,1.35,-187.16,0,0,0,1.78,27.94,0.54,0,0.82,0,26.04,5,-0.35,111.43,2,0,3.39,0.27,40.96,0.25,3.3,50.13,9.24,0.46,0,1.19,0,0.04,0,0,0.71,0.17,0.54,0.9,0,0,0.74,0,0,-3.84,-0.11,0,3.1,238,0,0,0,26.2,0,0,22.14,0,0,0,1.2,15.69,66.61,0,0.94,224.99,0.67,0,0,0,8.41,0,-0.18,0,18.13,0,4.27,-0.11,7.65,0,0,209.43,0,4.09,7.48,0,0,6.72,6.61,0,0,0,0,-0.16,-0.78,3.33,1.13,0,14.03,5.8,0.2,-2.49,1,0.16,8,0.97,25.38,0,0,0,0,0,6,0,0.48,0.11,0,167.34,0,2.06,0.43,11.58,-2.16,0,0,65,5.2,9.8,184.92,4,1.57,0.27,2.02,0.6,0,0.53,0,0,0,0,0,166.26,152.57,0,-0.21,2.41,-0.06,0,0,0,0,-6.19,0,2,-13.07,0.08,0,9,0.77,0.59,0,0.53,0,0,0.21,0,-0.13,0,0,18,147.61,1.15,15.46,35.91,0,5.75,0.5,0,0.83,0,3.78,0.02,0,0,0,26.56,0,0,0,4.26,10.1,165.83,-0.1,-0.04,0.35,8.6,0,34.5,0,0,1.85,0,5.87,3.25,0,29.38,1.9,1,0.71,0.6,28.15,1.36,0.17,12.01,0,1.67,0,0.76,0.04,32.34,-0.01,3.55,3.64,0,0,-210.47,0,1.84,0,0.06,225.63,0,0,0.14,0,6.41,0,1.32,0,111.3,0,37.42,29.76,15.33,0,1.57,1.56,0,0,0,0.66,1.02,2.9,0,0,0,0,1.08,0,0,4623.72,70.93,463.65,0.84,35.92,0,0,0,0,0,0.6,0,0,5.14,1.4,27.82,22.72,0.03,7.63,0,0,0,0.79,0,0,11.75,0,0,27.96,1.04,0,0,0,0,631.18,1.06,0.07,10.66,0,0.24,3.68,0.03,0,2,0,0,0,4.71,0,3.32,0,45.93,-0.28,0,0,-0.28,-7.8,0,0,26.37,0,2.14,0.29,0.89,0,-0.34,-0.54,0.43,0,1.21,0,2.2,2.31,0,0.19,2.6,1.83,0.02,0,0.95,0.5,14.67,0,-0.14,-0.17,0,0,0,1.38,4.36,0,5.22,0,1.69,1,5.22,0,-154.43,1120.96,4.69,0.35,-2.43,137.49,0,4.83,0,2,0.89,0.19,0.63,1.27,3.76,3.35,0,-0.02,0,0,20.48,74.73,0.78,6,4.2,0,2984.99,0,0,0.16,4.64,0,16.24,-152.14,21.71,0,0.08,4.4,-0.04,0,0.82,0.14,0,0.95,0.85,5.97,0,0,0,29,0,0,0,0,0,0,0,0,604.94,0,1.21,4,0,0.77,116.08,0.83,0,0,0.14,0,31.54,4.41,14.74,0,23.04,0,0,0,0.09,0.57,0,7.81,658.27,0,0,0,0,1093.54,0,1.1,0.01,0.49,0,4.52,7.85,0,0,0.73,0.19,-0.08,3.25,0.22,0,51.5,28,1.77,0.96,4.92,1.24,0.49,0,0.89,0.34,0,0,0,9.12,2.58,2.8,1.88,28.58,3,0.89,0,0.6,0.08,-11.47,1.66,0.21,0,0,0.59,1.04,0,0,0.17,2.87,0.3,-1.38,0,0,4,0.82,0,0.08,0,0,1.06,0,0,0.06,4.66,1.72,715.06,17.51,0.19,1.92,3.5,4229.39,0,0.2,-0.32,0,0,2.96,0,0.63,0,0.72,0.78,0,99.58,7.52,0,40.41,0,0,0,0,3.19,0,0,0,0.24,8,0.14,1,8.32,0,0,0,8.47,3346.89,2.07,4.64,0,5.67,30.66,-0.13,0,0,5.15,1.61,-3.97,0.19,0,0,0.94,2,3.97,1.33,0,0.02,0,16.22,0,0,4.36,6.14,0,123.17,3350.68,32.5,0,0,0.51,4.1,3.37,4.84,6.2,0.1,0,0,100,6.07,2.86,1.81,0,0.09,0,-0.01,3.72,9.45,139.1,0.02,0,1.1,0,0,1.26,263.88,0.04,3.1,-0.11,3.32,0.02,1.06,0,0,0,0.44,27.79,35.21,6.65,1.39,3.42,7.4,0.1,648.72,0.85,0.09,0,0,0.1,41.87,1500.36,0,0,0,7.3,0,0.68,0,1.18,0,4.65,6.55,8.28,-12.48,0,0,0.58,0.85,0,0,-0.59,2.49,0,0,1.45,20.48,-196.06,0,4.92,0,0,31.08,1.94,1.87,3.36,0,0.89,0.73,0,10.01,0.28,8.64,0,-0.05,-0.24,0,0,0,2.59,0.01,10.68,0,6441.74,0,0,-155.21,0.93,6,0,0,0,0,4,0.05,0.59,0.22,7.43,0,0.27,0,1,0.51,0,0,0.14,41.62,0,24.3,0.41,2583.79,0,10.1,0.8,0.66,0,0.64,0,0,0,20.48,3.48,10.91,0,0.52,5,2.61,0,0,0,4.1,0.4,1.15,6,0.77,7.52,-5.17,0,3,0,0.86,0.51,3.1,0,0,-0.28,7.21,0,94.4,1.25,3.77,3.03,0,0,10.15,0.01,0,0,21.55,0.8,0,2.81,1.79,0,0,0.5,0,0,0.24,-0.16,2.73,153.21,0,3.6,0,0,0,2.1,2.99,0,0.99,154.48,-0.23,940.19,0,1.63,0.27,0,0.25,0,0,8.55,7.43,0.01,39,-5.34,-8.45,0,0.14,0,34.89,0,0,2.12,2.48,1.17,1.23,1,0,0,0,2.24,0,3.57,0,891.48,0,0.46,0,-0.03,0.89,1.05,20.17,0,1.06,-0.68,0,0,5.74,0.54,0.42,0.33,1.11,3.77,0.23,0,8,19.05,22.87,17.5,0,0,1379.87,0,0,2.71,4.22,-73.7,23.02,0.89,2.55,0,0.87,5.42,95.13,0.45,0.3,0.4,0.58,0,0,3.17,0,0,1.43,69.49,0,46.56,7.63,0,0.55,15.33,0,0.04,0,12.05,60.47,2,0,0,0,-0.18,0,1.15,0,7.94,1.85,26.3,34.88,0,0,1.51,11.8,0,0.02,0.15,10.95,0.02,0.03,-0.32,7.72,16.77,0,28.2,497.53,0,0.11,4674.7,0.82,19,0.94,0.89,5.45,0,0.14,1.14,0,0.04,0,0,1132.81,0,0,0,1.95,0,0.42,0,0,6.36,0,-0.34,0.09,-17.01,0.78,2,0,2.81,0.83,5.22,0,0,0.59,0.54,0.68,0.5,0.43,11.89,1.43,0.2,2.62,0.01,0,33.64,0.3,0,-0.16,14.4,0,279.75,0.41,0,0,0,0,0,2.03,0,107.23,-0.02,-0.01,0,0,0,0,1.79,7.11,9.14,800.36,0.71,-2.75,-0.33,0,5.97,1.68,0,0,0,6.71,-0.9,6.54,54.58,0,22.49,0.53,1298.83,0,0,0,1.94,1.51,0,0.4,0.41,0,0.43,0,-0.11,1.82,0,0,0.36,-1.35,8.22,0.07,5510.45,0.38,2.25,0,0.83,0,0.21,0.94,0,-0.01,0,-0.72,0.03,0,20,0,34.53,0,485.57,0,5.12,6.34,21.11,101.58,0,0,0,3.03,0,0,-0.64,-0.3,3.87,0,0.08,0.77,0.15,0.17,0,4.36,-0.18,0,0,6.88,6,-0.17,0,6.58,-0.01,0,0.95,0.58,0,0,32.5,0,0.1,0.02,0,0,0,4,0.98,7.02,0,-0.2,0,0.83,1.76,4.54,1.13,4.45,3.67,0,0.64,0,28.54,1.51,2.75,2.88,-1.35,0.24,231.95,0,2.94,0,0.89,0.77,0,0,133.77,-1.07,0,18,0,0,2.7,602.1,0.89,1664.26,0,1.24,0.56,0,1.24,0.09,0.82,0.2,90.78,0,1.21,0.98,0,6.36,-0.13,0,0,-96.1,145.68,6.61,0,0.82,1.66,0,1.06,-0.09,0,1.07,0,0.2,0.64,278.73,-0.19,1.43,0,-148.24,0,0,0.78,0,0,55.37,15.69,0,0,1.44,-36.36,0.48,0,0,-0.08,1.93,2.3,931.26,21.72,35.75,0,0,-119.18,290.81,3,0,0.72,0,2.99,172.25,0,-0.02,0,0,5.23,18.13,-0.14,1.12,0,0.94,10.1,0,0,21.32,0,1.28,19.99,3.42,17.51,2.1,0,0.82,0,0,0,1.61,0,0,33.52,0.44,74.33,-3.72,0,0,0,0.97,0.77,0,0,110.81,0.05,0,0,17.51,3.43,7.2,311.82,354.87,6.61,0.33,0,259.37,1.32,0,15.99,1.37,0.3,0,0,0,22.87,16.64,-13.74,3,0.11,0,0.55,10.1,4,0,66.93,0,0,0,44.13,0.78,0,162.07,0.41,1.32,0,0,93.95,1.19,0,9.6,0,-0.11,1.05,0.09,-4.06,0,27.85,0,-31.46,0,0.35,0.14,1,1,0.42,0,0,0,34.1,0,4.86,0,23.36,1.91,0,0,0,7.39,4.25,70.93,0,0,1.57,47.7,1.36,25.91,0.82,0,4.2,0,0,14.8,2.01,0,0,6.94,4.68,3,4.1,0,0,0,0.13,0,0,28.58,0.63,1.5,-0.21,2.38,79,0,19.36,5.13,0,0,4.11,4.81,0,0,1.1,0,2.98,1,0,-0.41,0,0,-0.11,0,15.03,0,46.53,0,0,1389.71,0,0.72,695.24,0,0,0,0,2.25,0,1,0,0.27,0,0,0,33.8,202.92,2,0,-9.18,-6.54,0,0,0.97,0,0,0,0.59,0,0,0,0.08,0.01,0.78,36,0,0.04,0,94.58,0.16,0,0,-0.11,0,17.5,0.09,0,0.01,0,0,0.67,7.46,6.26,0,0.33,121.51,171.25,0,0,0,1.59,9.84,48.68,1.59,1.75,3.64,0,3.61,0,-2.09,0,5.91,0.41,0,7,0,0,0,7.58,0,0,0,0.99,0,0.18,0,1.22,2.74,0.73,-1.35,0,40.96,127.28,3.46,7.4,0,0.93,0,4.95,0,0,2735.99,0.01,0,0,41.74,17.51,-0.18,0,0.83,1.04,1.19,3979.1,0,0.26,0,0,0.8,0,0,0.98,-0.1,0.79,0,-0.61,0.41,7.93,0,0.2,0,-0.18,24.1,-5.7,0,2.81,-0.3,0,1.35,0.02,100.92,0,7.31,0.58,2.36,23.98,2.38,0,0,0.54,207.36,0.16,0.19,0,-0.19,0,1.17,0.04,0,4.03,2.34,6.54,0,3.96,3.55,0.42,115.61,0,1.22,501.18,-0.04,0,0.02,0,0,2.66,1,-0.04,0.86,0,43.08,17.04,0,0.9,575.17,7.67,0,0,0,0,1.06,0,-2.09,6.5,0,0,2.73,0,1.29,8.6,325.91,17.04,0,0.29,8.1,21,0,4.95,0,1.39,2804.68,0,3468.22,0,0,0,8.86,0.5,16.19,-0.03,0,57.71,1.03,0.33,-0.14,1.01,0,2,3.69,0.78,0.41,10.1,0,4.64,0.54,0.57,0,0,0.86,0,1.3,1.67,59.33,0,0,0.14,2.83,1.18,4.65,1.5,6.5,0.76,8,0.48,1.21,0.63,2.62,0,0,2.8,0.06,0,-0.18,1.41,0.38,-1.35,20.67,0,0,0,0,0,0.91,0,0,0,0,1.23,0,0,0,0,0.51,0.82,0,0,0.45,0.56,471.64,0.77,9.46,0.17,0,1.93,0,0.08,0,3.06,0.56,0,0,0.33,0,0,-0.16,0,29.32,0.14,0,1.21,0,5.28,0,0,7.46,0,0,0,-0.68,0,1,127.12,1.32,3.64,0,4987.66,0.41,101.33,0.09,24.3,65.17,34.9,0,4.55,12,0,0,0.43,0,0,1.87,0,1994.67,104.06,0.85,4.86,0,3.54,0,-2.76,0,0.57,0,1.18,41.42,-0.05,0.28,-2.56,36.17,0.47,0,0.1,0.1,0,0,3.6,0.97,2.71,3.49,0,0,892.81,-0.15,0,34.51,0,0,-0.02,0,0,0,0,0,0,0,33.64,0,0,0,20.48,0,4.64,0,0.51,5.44,-0.89,169.52,3.97,0,3.67,0,0,0,0,0.04,0.91,0,4.59,2.09,2.89,68.36,0.56,1.5,-0.04,0,0,0,0.4,-0.17,27.95,0.98,0.67,0.27,0,17.94,0.09,311.7,3,0,0,0,-0.8,0.11,0.23,0,5.12,0.59,0,2.65,0,-0.18,2.45,0,0,0.2,1.05,0,0,0.76,-0.02,0.06,0.11,0,0,0,7,0.73,0,2.34,0.46,178.87,0.47,1.45,28.78,42.07,0,0.28,0.36,0,3.88,345.61,1.16,16,2.08,1.06,2.3,24.38,167.53,0 +UMLKV0204,L,N-PENTYL ACETATE,C7H14O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,628-63-7,12348,CCCCCOC(=O)C,0.8073,0,1,0.42,-8.24,-6.49,0,0.4,0,0,0,0.08,0,58.07,0,0,-0.2,0.14,0,0,0,0.06,0,0.38,0.4,0,0,0.41,0.25,-1.66,0.41,0,1.13,8.98,0,2.52,0,0,0,47,-9.47,72.12,-0.02,335.8,0,0,0,0,0.79,1.74,-96.71,0,0,0,1.81,37.01,0.52,0,0.86,0,46.22,6,-0.15,133.77,2,0,3.44,0.27,52.54,0.36,7.57,56.62,8.2,0.56,0,1.18,0,0.07,0,0,0.71,0.26,0.53,0.85,0,0,0.72,0,0,-3.79,-0.1,0,3.22,276.92,0,0,0,24.38,0,0,21.79,0,0,0,1.33,16.79,86.53,0,0.14,248.94,0.88,0,0,0,9.84,0,-0.17,0,23.76,0,4.7,-0.08,7.53,0,0,210.55,0,4.27,7.61,0,0,7.43,6.76,0.1,0,1.29,0,-0.06,-0.68,3.76,0.67,0,14.48,5.66,0.18,-3.68,1,0.16,9,0.96,24.76,0,0,0,0,0,7,279.29,0.44,0.08,0,166.63,0,2.12,0.57,15.25,-2.16,0.07,0.03,87,4.09,10.18,172.25,10.95,1.61,0.6,2.22,0.76,0,0.53,0,0,0,0,0,165.81,173.55,0,-0.17,2.23,-0.05,0,0,0,1.31,-7.29,0,2,-8.46,0.95,0,39,0.83,1.45,0,0.53,0,1.09,-0.35,0,-0.1,0,0,21,147.17,1.01,20.23,47.17,60.36,6.25,0.43,0,1.02,0,3.99,0.02,0,0,0,32.46,0,0,0,5.12,10.18,171.25,-0.08,0.01,0.78,9.02,0,45.63,0,0,1.84,0,6.82,5.14,0,32.94,2.01,1,0.78,1.31,31.06,1.35,0.13,11.61,0,2.27,8.98,0.77,0.03,29.79,-0.02,3.55,3.26,0,0,-291.6,0,2.08,0,-0.1,288.51,0,0,0.12,0,7.11,0,1.53,0,111.41,0,38.16,27.94,13.56,0,1.6,1.61,0,-0.01,0,0.66,8.47,3.4,0,0.01,0,0,1.17,0,0,6097.17,84.53,469.47,0.86,43.6,0,0,0,0,0,0.93,0,0,6.13,1.78,37.82,30.87,0.03,7.55,0,0,0,0.96,0,0,13.55,0,0,37.04,1.21,0,0,0,0,961.51,1.05,0.07,13.32,0,0.28,3.7,0.09,0,3,0,0,0,5.3,1.25,3.61,0,58.07,-0.18,0.94,0,-0.14,-6.8,0,0,27.87,0,2.33,0.31,0.91,0,-0.36,-0.68,0.45,0,1.21,0,2.3,2.32,0,0.18,2.86,1.85,0.02,0,1.23,0.5,16.66,0,-0.18,-0.18,0,0,0,1.68,5.12,0,5.24,0,2.05,2.6,5.24,0,-145.74,1994.67,4.78,0.33,-3.72,139.71,0,5.74,0,2,1.06,0.18,0.64,1.21,3.89,3.35,0,-0.02,0,0,26.27,110.81,0.79,7,4.9,0,4623.72,0.77,0,0.16,4.71,0,18.56,104.21,24.82,2.26,0.07,-2.36,-0.04,0,0.86,0.12,0,1,0.9,5.97,0,0,0,38.14,0,0.09,0,0,0,0,0,0,931.15,0,1.35,5,0,0.82,130.1,0.98,0,0,0.14,0,36.16,5.33,14.89,0,-12.78,0,0,0,0.18,0.63,0,7.94,898.91,0,0,0,0,1290.3,0,1.15,0.07,0.48,0,5.27,1.68,0,0,0.79,0.19,-0.14,3.31,0.21,0,65.17,32,1.79,1.13,5.84,1.36,-0.16,0,1.37,0.32,0,0,0,11.13,2.46,2.86,1.98,35.23,4,0.88,0,0.69,0.08,-9.68,10.45,0.19,0,0,0.68,1.4,0,0,0.14,2.72,0.28,-1.69,0,0,5,0.79,0,0.08,0,0,1.01,0,0,0.46,6.1,0.1,799.11,23.07,0.18,2.07,3.51,5236.19,0,0.19,-0.32,0,0,3.12,0,0.82,0,0.78,0.85,0,106.23,7.39,0,42.49,0,0,0,0,3.23,0,0,0,-0.22,9,0.14,0.75,8.6,0,0,0,26.2,3832.57,2,4.71,0,6.98,32.47,-0.06,0,0,6.07,1.79,-2.82,0.07,0,0,0.94,2,4.11,1.67,0,0.02,0,17.35,3.38,0,5.11,8.01,0,118.89,3847.31,41.81,0,0,0.51,5.34,3.5,9.49,6.33,0.12,2.19,0,109.25,8.77,2.41,1.83,0,0.11,0,-0.03,4.13,12.83,161.87,0.02,0,1.16,0,0,1.3,-198.45,0.03,3.18,-0.07,5.82,-0.02,1.04,0,0,0,0.44,27.33,35.26,8.63,1.61,3.46,9.28,0.09,611.4,0.89,0.07,0,0,-0.04,36.78,1694.07,0,0,0,7.46,0,0.68,0,0.99,0,5.57,8.57,9.87,-5.37,0,0,0.59,0.98,0,0,-0.88,2.27,0,0,1.65,26.27,-152.22,0,5.83,0,0,74.73,1.98,1.66,3.86,0,0.87,0.79,0,12.59,1.4,8.81,0,-0.03,-0.1,0,0,0,4,0.01,12.22,0,7920.69,0.04,0,-153.96,0.84,7,0,0,0,0,5,0.04,0.6,0.22,7.52,0,0.25,0,1,0.51,0,0,0.1,36.78,0,24.61,0.43,2984.99,0,10.18,0.98,0.74,0,0.63,0,0,0,26.27,5.19,10.46,0,0.52,6,3.45,0,0,0,4.68,0.29,1.16,8.02,0.74,7.4,-3.95,0,3,0,0.88,0.53,3.18,0,0,-0.23,7.88,0,37.29,1.29,4.27,3.35,0,0,12.68,0.01,0,0,26.87,1.05,0,3.41,1.95,0,0,0.5,0,0.38,0.26,-0.16,2.92,148.92,0,6.89,0,0,0,2.37,3.24,0,0.76,177.51,-0.24,1054.29,0,1.7,0.29,0,0.25,0,0,9.7,7.43,-0.02,51.5,-1.53,3.86,0,-0.01,0,46.03,0,0,3.07,2.19,1.17,1.78,1,0,0,0,2.36,0,4.09,0,956.16,0,0.46,0,-0.02,0.82,0.09,23.26,0,1.01,0.79,2,0,6.45,0.53,0.42,0.3,1.07,4.27,0.23,0,9,21.78,28.95,23.07,0,0,1306.89,0,0,2.83,5.14,-81.88,26.68,0.87,2.75,0,0.82,5,93.39,0.45,0.28,0.46,0.59,0,0,3.21,0,0,2.42,66.78,0,47.03,7.55,0,0.57,11.81,0,0.04,0,14.64,111.43,3,0.01,0,0,0.08,0,3.22,0,8.12,1.84,26.3,46.02,0,0,1.55,4.14,0,0.02,-0.02,16.77,0.01,0,-0.25,7.72,22.72,0,37.23,513.26,0,0.11,5588.24,0.81,22,1.23,-0.53,5.63,0,0.15,0.67,0,0.03,0,0,1111.54,0,0,0,2.08,0,0.48,0,0,8.05,0,-0.3,-0.05,-17.98,-0.08,2,0,3.14,0.99,4.09,0,0,1.67,0.55,0.88,0.5,0.4,11.89,1.44,0.21,3.13,0.01,0,44.11,0.54,0,-0.21,16.16,0,1120.96,0.42,0,0,0,0,0,4.39,0,17.31,-0.01,-0.01,0,0,0,0,1.75,8.86,127.12,803.22,2.26,-3.25,-0.08,0,6.12,1.73,0,0,0,8.7,-0.56,5.41,59.83,0,28.03,0.53,1467.31,0,0,0,2.26,1.5,0,0.37,0.4,0,0.4,0,-0.08,1.86,0,0,0.32,-1.53,10.17,0.07,6434.65,0.37,2.84,0,0.81,0,-0.28,1.13,0,-0.01,0.02,-0.68,0,0,23,0,45.66,0,482.79,0,5.84,9.05,27.64,126.82,0,0,0,3.26,0,3.99,-0.62,-0.21,4.86,0,0.08,0.74,1.66,0.25,0,5.11,-0.17,0,0,7.1,7,-0.14,0,6.1,0.02,0,0.95,0.6,0,0,41.81,0,0.09,0.02,0,0,0,5,0.91,8.02,0,-0.2,0,0.86,2.07,4.13,0.76,5.79,4.17,0,-0.37,0.01,33.55,1.76,2.94,2.89,0.32,0.23,595.51,0,2.73,2.48,0.89,0.82,0,0,202.92,-1.07,0,21,0,0,2.78,598.19,1.2,2583.79,0,-0.14,0.56,0,1.1,0.07,0.79,0.39,95.03,0,1.21,1.17,0,8.43,-0.15,0,0,-41.26,167.45,8.93,0,0.81,1.81,0,1.04,0.1,0,0.89,0,0.2,0.69,281.58,-0.09,1.33,0,-149.6,0,0,0.82,0,0,185.08,17.47,0,0,1.39,11.34,0.44,0,0,-0.18,1.98,3.01,1081.8,20.77,34.74,0,0,-109.8,353.7,4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+UMLKV0205,L,DIETHYL ETHER,C4H10O,Ether (has a C-O-C 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+UMLKV0206,L,METHYL-TERT-BUTYL ETHER,C5H12O,Ether (has a C-O-C bond),Ethers,1634-04-4,15413,CC(C)(C)OC,0.4065,0,0,0.57,-1.92,-6.84,0,0.4,0,0,0,0.27,0,12.96,0,0,0.13,0,0.04,0,0,0.1,0,0.54,0.45,0,0,1.56,0.32,-1.92,0.42,0,0,0,0,2.65,0,0,0,17.16,4.52,65.41,-0.03,337.58,0,0,0,0,0.94,1.43,0,0,0,0,1.8,11.79,0.48,0,0.5,0,38.34,3,0,0,1,0,2.99,0.27,19.34,0,0,0,4.96,0.08,0,1,0,0,0,0,0.91,0.49,0.68,1.25,0,0,1.57,0,0,-8.37,-0.06,0,2.56,134.62,0,0,0,0,0,0,23.32,0,0,0,0.03,14.94,16.75,0,0.94,232.8,0,0,0,0,6.37,0,0,0,8.91,0,3.37,-0.06,7.8,0,0,191.34,0,1.78,7.99,0,0,0,0,0,0,0,0,0.18,-0.98,0.93,0,0,4.8,4.89,0.14,-0.93,0,0,6,0.94,-881.71,0,3.36,0,0,0,5,0,0.36,0.27,0,150.39,0,2.02,0,5.89,-1.08,0,0,24,3.61,8.46,0,0,1.28,0.27,1.21,0.08,0,0.5,0,0,0,0,0,172.2,131.68,0,-0.51,1,-0.07,0,0,0,0,10.65,0,4,0,0.08,0,0,0.22,0.54,0,0.47,0,0,0,0,-0.19,0,0,17,148.5,0,9.87,17.65,0,3,0.33,0,1.13,0,3.09,0,0,0,0,14.95,0,0,0,3.4,4.94,0,-0.02,0.49,0.96,3,0,16.91,0,0,1.21,0,5.9,6.39,0,21.93,1.9,0,0.87,0.27,26.82,0.09,0.04,10.26,0,1.16,0,0.86,0,14.93,0,1.59,1.79,0,0,330.07,0,0.94,0,0,309.52,0,0,0,0,5.21,0,1.32,0,133.88,0,7.78,5.45,0,0,1.39,1.59,0,0.01,0,0.79,0,2.11,0,0,0,0,0,0,0,4992.78,37.02,230.73,0.44,32.14,0,0,0,0,0,0,0,0,1.63,2.48,13.5,12,0,7.53,0,0,0,1.06,0,0,10.27,0,0,11.8,0,0,0,0,0,187.67,0.96,0.11,6.82,0,0,4.64,0.31,0,0,0,0,0,12.49,0,2.49,0,23.05,0,0,0,0,-9.84,0,0,22.18,0,2.33,0,1.11,0,-0.5,0,0.31,0,1.21,0,1.79,9.63,0,0,0,1.74,0,0,0.08,0.25,10.47,0,0,0,0,0,0,0.27,2.85,0,2.59,0,2.32,0,2.59,0,-817.79,0,4,0.12,0,137.22,0,4.11,0,1,0.63,0,-2.38,0,3.66,2.06,0,-0.04,0,0,9.67,0,2.94,5,2.95,0,0,0,0,0.04,4.94,0,0,0,0.94,0,-0.36,0,0.03,0,0.5,0.09,0,0.89,0.53,10.06,0,0,0,12.4,0,0,0,0,0,0,0,0,186.79,0,0,0,0,0.27,88.09,0.61,0,0,0,0,26.76,3.51,4.94,0,0,0,0.35,0,0.57,0.2,0,8.26,27.43,0,0,0,0,832.18,0,4.91,0,0.37,0,2.96,0.02,0,0,0.25,0.69,0,2.73,0.38,0,0,24,1.78,2.22,4.25,1.06,0,0,0,0.19,0,0,0,3.39,2.13,2.56,1.19,14.6,2,1.51,0,0.02,1.11,-10.08,0,0.6,0,0,0.02,0,0,0,2.45,2.52,0.28,1,0,0,3,0.39,0,0.02,0,0,0,0,0,0,2.42,0,557.79,8.58,0,1.36,3.5,4418.14,0,0.25,-0.41,0,0,2.7,0,0,0,0.25,2.11,0,114.58,6.72,0,0,0,0,0,0,2.7,0,0,0,0,6,0.35,0.5,7.19,0,0,0,0,2706.98,1.52,4.94,0,5.24,24.61,0.33,0,0,3.87,0,-1.99,0,0,0,0.94,1,3.81,0.12,0,0,0,18.18,0,0,2.85,0,0,19.7,3038.43,13.81,0,0,0,5.32,3.22,0,6.53,0,0,0,69.25,1.63,0,7.62,0,0,0,0.02,3.17,6.24,88.3,0.01,0,0.02,0,0,0.91,0,0.03,1.44,0.07,0,0,0.94,0,0,0,0.67,24.15,26.85,2.28,0,3.46,3.95,0.94,0,0.51,0,0,0,0,21.61,1323.09,0,0,0,7.54,0,0.82,0,0,0,3.86,2.25,0.68,0,0,0,0,0.49,0,0,0.98,2.52,0,0,0.54,9.67,0,0,4.25,0,0,0,1.84,0.43,2.22,0,0.83,0.25,0,6.36,0,9,0,-0.12,0.14,0,0,0,0.31,0.02,8.97,0,5262.62,0,0,-279.05,0,5,0,0,0,0,3,0,0.54,0.36,0,0,0.31,0,0,0,0,0,0,21.66,0,8.89,0.42,0,0,0,0,0.44,0,0.45,0,0,0,9.67,2.65,4,0,0.45,3,2.19,0,0,0,4.53,0.4,1.1,2.82,0.49,6.88,-6.2,0,0,0,1,2.01,1.44,0,0,-0.34,4.93,0,19.83,0.87,2.56,2.67,0,0,6.51,0.01,0,0,14.04,0.61,0,1.72,0,0,0,0.25,0,0,0.33,-0.05,2.41,0,0,0,0,0.2,0,2.46,1.84,0,3.24,139.58,0.15,605.74,0,0.06,0.23,0,0,0,0,5.38,0,0,0,0,0,0,0.41,0,17.08,0,0,0.21,1.4,0.29,0.94,1,0,0,0,1.68,0,9.58,0,0,0,0.47,0,-0.27,0,0,17.6,0,0.74,0,0,0,3.84,0.51,0.42,0.66,2.11,2.56,-0.03,0,6,16.7,11.46,8.58,0,0,0,0,0,2.4,3.24,-21.17,19.77,0.83,2.84,0,1.23,0,80.7,0.42,0.27,0.4,1.03,0,0,2.71,0,0,0.17,54.97,0,45.31,7.32,0,1.04,8.92,0,0.2,0,9.49,0,0,0.04,0,0,0,0,0,0,8.17,1.21,9.23,17.08,0,0,1.55,3.31,0,0.06,0.38,0,-0.07,0.08,0.18,7.75,0,0,32.05,124.23,0,0,4253.93,0.5,17,0.94,0,0,0,0.54,0,0,0,0,0,0,0,0,0,1.39,0,0.41,0,0,4.01,1,-0.4,0,-6.01,2.21,1,0,2.22,0,3.61,0,0,0,2.05,0,0.25,0.78,12,1.71,0.2,1.62,-0.59,0,17.71,0.63,0,0,5.79,0,0,0.87,0,0,0,0,0,0,0,590.19,0,0,0,0,0,0,1.94,2.07,0,739.02,0,-3,0,0,6.08,1.71,0,0,0,2.32,-1.98,2.85,42.88,0,14.66,0.5,962.41,0,0,0,1.95,1.7,0,0.7,0.81,0,0.53,0,-0.17,1.82,0,0,0.71,-3.34,4.67,0.11,5119.87,0.42,0,0,0.89,0,0,0,0,0,0,-1.31,0.25,0,18,0,16.93,0,476.4,0,3.22,1.64,12.28,43.03,0,0,0,3.03,0,0,-0.29,-0.31,6.11,0,0.08,0.5,0,0,0,2.85,0,0,0,3.38,3,-0.22,0,4.99,0.04,0,0.93,1.07,0,0,13.81,0,0.06,0.06,0,0,0,1,0,5.01,0,0.16,0,1,0.54,2.32,0,0,2.83,0,0,0.05,24.41,0.93,2.46,2.99,15.13,0.14,0,0,2.23,0,0.56,1.5,0,0,0,-1.14,0,17,0,1,3.37,602.6,0,0,0,7.82,0.23,0,0,0.24,0.38,0.31,41.81,0,1.21,2.11,0,4.63,0.23,0,0,0,128.1,4.92,0,0.49,0,0,0.94,0,0,0.04,0,0.35,0.51,254.2,0,0,0,-167.31,0,0,1.53,0,0,0,18.18,0,0,1.54,408.4,0.37,0,0,0,1.06,0,815.63,14.83,30.99,0,0,-89.6,257.33,0,0,1.06,0,1.84,0,0,0.01,0,0,3.6,8.91,0,0.54,0,0.71,0,0.04,0,13.73,0,0.88,17.66,3.46,8.59,2.08,0,0.5,0,0,0,1.29,0,0,20.18,0,63,0,0,0,0,1.08,0,0,0,0,0,0,0,8.58,3.08,5.33,317.45,306.7,6.71,0.4,0,233.36,0.97,0,15.03,1.25,0.06,0,0,0,11.46,10.66,-22.24,3,0.27,0,0.48,0,3.58,0,37.02,0,0,0,42.68,0.27,0,165.16,0.15,1.41,0,0,78.27,2.46,0,5.26,0,-0.14,0.44,0.12,-24.78,0,15.9,0,-6.77,0,0.17,0,0,0,0.27,0,0,0,20.38,0,3.59,0,19.92,7.79,0,0,0,4.84,3,28.68,0,0,1.32,23.07,1.47,20.43,0.5,0,2.95,0,0,9.02,0.19,0,0,3.6,3.34,2.86,3.58,0,0,0,0,0,0,14.6,0.94,3,0,2.02,28,0,16.96,1.48,0,0,1.33,5.21,0,0,0.94,0,1.85,0,0,0.28,0,0,-0.8,0,10.26,0,23.32,0,0,989.48,0,0.5,492.01,0,0,0,0,0,0,0,0,0.17,0,0,0,36.56,181.4,1,0,0,3.8,0,0,0,0,0,0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+UMLKV0207,L,TETRAHYDROFURAN,C4H8O,Ether (has a C-O-C bond),Cyclic 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+UMLKV0213,L,FURFURAL,C5H402,Miscellaneous - Doesn't fit in other categories,Cyclic 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diff --git a/docs/tutorials/Getting Started/scripts/limit_input_descriptors.py b/docs/tutorials/Getting Started/scripts/limit_input_descriptors.py new file mode 100644 index 0000000..9bbf12e --- /dev/null +++ b/docs/tutorials/Getting Started/scripts/limit_input_descriptors.py @@ -0,0 +1,25 @@ +from ecnet import Server + + +def main(): + + sv = Server(log_level='debug', num_processes=4) + sv.import_data( + '../kv_model_v1.0_full.csv', + sort_type='random', + data_split=[0.6, 0.2, 0.2] + ) + sv.limit_input_parameters( + limit_num=15, + output_filename='../kv_model_v1.0.csv', + use_genetic=True, + population_size=30, + num_generations=10, + mut_rate=0.2, + max_mut_amt=1 + ) + + +if __name__ == '__main__': + + main() diff --git a/docs/tutorials/Getting Started/scripts/train_select_candidates.py b/docs/tutorials/Getting Started/scripts/train_select_candidates.py new file mode 100644 index 0000000..46855cc --- /dev/null +++ b/docs/tutorials/Getting Started/scripts/train_select_candidates.py @@ -0,0 +1,29 @@ +from ecnet import Server + + +def main(): + + sv = Server(log_level='debug', num_processes=4) + sv.import_data( + '../kv_model_v1.0.csv', + sort_type='random', + data_split=[0.6, 0.2, 0.2] + ) + sv.create_project( + '../kinetic_viscosity', + num_builds=1, + num_nodes=5, + num_candidates=25 + ) + sv.train_model( + validate=True, + shuffle='train', + data_split=[0.6, 0.2, 0.2] + ) + sv.select_best(dset='test') + sv.save_project(clean_up=True) + + +if __name__ == '__main__': + + main() diff --git a/docs/tutorials/Getting Started/scripts/tune_hyperparameters.py b/docs/tutorials/Getting Started/scripts/tune_hyperparameters.py new file mode 100644 index 0000000..ca73256 --- /dev/null +++ b/docs/tutorials/Getting Started/scripts/tune_hyperparameters.py @@ -0,0 +1,20 @@ +from ecnet import Server + + +def main(): + + sv = Server(log_level='debug', num_processes=4) + sv.import_data( + '../kv_model_v1.0.csv', + sort_type='random', + data_split=[0.6, 0.2, 0.2] + ) + sv.tune_hyperparameters( + num_employers=30, + num_iterations=10 + ) + + +if __name__ == '__main__': + + main() diff --git a/docs/tutorials/Getting Started/scripts/use_project.py b/docs/tutorials/Getting Started/scripts/use_project.py new file mode 100644 index 0000000..04ec89c --- /dev/null +++ b/docs/tutorials/Getting Started/scripts/use_project.py @@ -0,0 +1,25 @@ +from ecnet import Server + + +def main(): + + sv = Server( + project_file='../kinetic_viscosity.prj', + log_level='debug' + ) + sv.use_model( + dset='test', + output_filename='../kv_test_results.csv' + ) + sv.calc_error( + 'rmse', + 'mean_abs_error', + 'med_abs_error', + 'r2', + dset='test' + ) + + +if __name__ == '__main__': + + main() From a57e873004fe42646e1a50aa630bc21bce6ef254 Mon Sep 17 00:00:00 2001 From: Kessler Date: Mon, 4 Feb 2019 17:00:39 -0500 Subject: [PATCH 14/15] Version bump: 2.1.0 -> 2.1.1 --- ecnet/__init__.py | 2 +- ecnet/data_utils.py | 2 +- ecnet/error_utils.py | 2 +- ecnet/fitness_functions.py | 2 +- ecnet/limit_parameters.py | 2 +- ecnet/model.py | 2 +- ecnet/server.py | 2 +- ecnet/tools/tools.py | 2 +- setup.py | 2 +- 9 files changed, 9 insertions(+), 9 deletions(-) diff --git a/ecnet/__init__.py b/ecnet/__init__.py index cdd7f16..511a505 100644 --- a/ecnet/__init__.py +++ b/ecnet/__init__.py @@ -3,4 +3,4 @@ import ecnet.error_utils import ecnet.model import ecnet.limit_parameters -__version__ = '2.1.0' +__version__ = '2.1.1' diff --git a/ecnet/data_utils.py b/ecnet/data_utils.py index dd7cd37..775cbdc 100644 --- a/ecnet/data_utils.py +++ b/ecnet/data_utils.py @@ -2,7 +2,7 @@ # -*- coding: utf-8 -*- # # ecnet/data_utils.py -# v.2.1.0 +# v.2.1.1 # Developed in 2019 by Travis Kessler # # Contains the "DataFrame" class, and functions for processing/importing/ diff --git a/ecnet/error_utils.py b/ecnet/error_utils.py index f52dd74..7d3f8b2 100644 --- a/ecnet/error_utils.py +++ b/ecnet/error_utils.py @@ -2,7 +2,7 @@ # -*- coding: utf-8 -*- # # ecnet/error_utils.py -# v.2.1.0 +# v.2.1.1 # Developed in 2019 by Travis Kessler # # Contains functions for error calculations diff --git a/ecnet/fitness_functions.py b/ecnet/fitness_functions.py index 6e97b66..5df9b7e 100644 --- a/ecnet/fitness_functions.py +++ b/ecnet/fitness_functions.py @@ -2,7 +2,7 @@ # -*- coding: utf-8 -*- # # ecnet/fitness_functions.py -# v.2.1.0 +# v.2.1.1 # Developed in 2019 by Travis Kessler # # Contains fitness functions used for input dimensionality reduction, diff --git a/ecnet/limit_parameters.py b/ecnet/limit_parameters.py index d71ae7d..1a79bd7 100644 --- a/ecnet/limit_parameters.py +++ b/ecnet/limit_parameters.py @@ -2,7 +2,7 @@ # -*- coding: utf-8 -*- # # ecnet/limit_parameters.py -# v.2.1.0 +# v.2.1.1 # Developed in 2019 by Travis Kessler # # Contains the functions necessary for reducing the input dimensionality of a diff --git a/ecnet/model.py b/ecnet/model.py index ff73bb5..7aa5a37 100644 --- a/ecnet/model.py +++ b/ecnet/model.py @@ -2,7 +2,7 @@ # -*- coding: utf-8 -*- # # ecnet/error_utils.py -# v.2.1.0 +# v.2.1.1 # Developed in 2019 by Travis Kessler # # Contains functions necessary creating, training, saving, and reusing neural diff --git a/ecnet/server.py b/ecnet/server.py index 9cd4161..e9738f1 100644 --- a/ecnet/server.py +++ b/ecnet/server.py @@ -2,7 +2,7 @@ # -*- coding: utf-8 -*- # # ecnet/server.py -# v.2.1.0 +# v.2.1.1 # Developed in 2019 by Travis Kessler # # Contains the "Server" class, which handles ECNet project creation, neural diff --git a/ecnet/tools/tools.py b/ecnet/tools/tools.py index 282b344..8572610 100644 --- a/ecnet/tools/tools.py +++ b/ecnet/tools/tools.py @@ -2,7 +2,7 @@ # -*- coding: utf-8 -*- # # ecnet/tools/tools.py -# v.2.0.1 +# v.2.1.1 # Developed in 2019 by Travis Kessler # # Contains various tools for database creation, MDL file creation, QSPR diff --git a/setup.py b/setup.py index a8a7ec1..75648d5 100644 --- a/setup.py +++ b/setup.py @@ -2,7 +2,7 @@ setup( name='ecnet', - version='2.1.0', + version='2.1.1', description='UMass Lowell Energy and Combustion Research Laboratory Neural' ' Network Software', url='http://github.com/tjkessler/ecnet', From 4576399320944ae5457c856ee26b385a39f03650 Mon Sep 17 00:00:00 2001 From: Kessler Date: Wed, 6 Feb 2019 11:28:51 -0500 Subject: [PATCH 15/15] Fixed pathing issue --- .../Getting Started/scripts/train_select_candidates.py | 2 +- docs/tutorials/Getting Started/scripts/use_project.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/tutorials/Getting Started/scripts/train_select_candidates.py b/docs/tutorials/Getting Started/scripts/train_select_candidates.py index 46855cc..0dd4115 100644 --- a/docs/tutorials/Getting Started/scripts/train_select_candidates.py +++ b/docs/tutorials/Getting Started/scripts/train_select_candidates.py @@ -10,7 +10,7 @@ def main(): data_split=[0.6, 0.2, 0.2] ) sv.create_project( - '../kinetic_viscosity', + 'kinetic_viscosity', num_builds=1, num_nodes=5, num_candidates=25 diff --git a/docs/tutorials/Getting Started/scripts/use_project.py b/docs/tutorials/Getting Started/scripts/use_project.py index 04ec89c..bd14ca4 100644 --- a/docs/tutorials/Getting Started/scripts/use_project.py +++ b/docs/tutorials/Getting Started/scripts/use_project.py @@ -4,7 +4,7 @@ def main(): sv = Server( - project_file='../kinetic_viscosity.prj', + project_file='kinetic_viscosity.prj', log_level='debug' ) sv.use_model(