cont1	cont2	bcpd	bcpd2
2-Methylpropanamine	3.74709237851533	3.92065300594306	4.01869313314242	3.03093152852957
Caranine	5.36728664844416	5.25114233103315	6.39257779600358	5.68033247458303
N-Carbamoylsarcosine	3.32874277517991	3.70737728950102	1.88075289513385	2.46963312573049
(R)-2-Hydroxypropyl-CoM	8.19056160427558	7.80337309613252	10.1809708182486	8.93797525506321
Ethylbenzene	5.65901554363072	5.14452322663562	6.05090454131855	3.72216371778328
D-Glucose	3.35906323176397	3.88332364340319	0.959089373859327	2.80435851087825
all-trans-Octaprenyl diphosphate	5.97485810485697	5.57884349338836	8.75580594989418	4.3591467339291
Dialkyl ketone	6.47664941025843	6.43312004672063	6.01895246500674	6.61946455406118
Sildenafil	6.15156270330698	5.91544492789633	6.44246866261272	7.9399484537322
3-Mercapto-2-mercaptomethylpropanoate	4.38922322568729	4.60603607164567	5.14244135255985	5.03798479524359
Pterostilbene	8.0235623369017	8.17768293201038	8.10235019787247	7.85945504387268
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]	5.77968647282286	6.23096807475774	5.13072825195537	5.85129418003007
4,21-Dehydrogeissoschizine	3.75751883891639	4.68306735624867	3.51221045638776	5.51991066853342
Dolichodial	0.570600225645	0.831521323906672	1.9084494286613	0.573892359341184
Thiamin diphosphate	7.24986183628622	7.25965368841098	7.38673173005936	6.90911975293299
Sulfoglycolithocholate	4.91013278196954	4.43218070971958	2.44112421527887	4.61521137609206
2,5-Dichlorophenol	4.96761947380211	5.04028483823306	5.62066282262913	6.03487862163403
GD3	6.8876724213706	7.11091234243036	6.91186113088129	8.03816139196496
Ergocornine	6.64244239019618	6.38067749365119	6.26436103743084	5.1540746989879
N6-Methyl-L-lysine	6.18780264243502	5.84833241318453	6.44823462925412	5.57334055522214
Citalopram	6.83795474321644	6.9028077877258	5.57169167811185	7.03337942460843
Plastoquinol-1	6.56427260146213	6.34023979425593	6.60427998611051	5.84547577317767
Cerivastatin	5.14912996673038	5.34439547858329	4.85759375903797	4.36412247083596
Verrucarin A	1.02129660827325	0.651867678481503	0.301770816427562	1.1698905240273
Ferrocyanide	6.23965149578942	6.68967905944194	6.86974178780164	6.6546163546478
3-Methyl-2-butenal	4.887742520942	4.80308776373515	5.68752272428001	4.65936556947329
alpha-D-Xylose	4.68840898658934	4.5327865338515	5.64016081399851	3.37304577659093
Sodium sulfate	2.05849523220145	1.32728644035857	3.04611618396786	2.08132877379225
Sinapine	4.04369988978276	4.12917286711615	2.09835352927272	2.76475017200084
(S)-6-Hydroxynicotine	5.83588312039941	6.61992376239217	5.36788055905389	4.68235689620296
Inositol 1,2,3,5,6-pentakisphosphate	7.71735910305809	7.7131582384255	8.39690222373281	7.03405914957959
2-Chloro-4,4'-biphenyldiol	4.79442454531401	4.73844348887779	4.81954198823456	5.73515957053731
L-Arabinose 1-phosphate	5.77534322311874	5.10725968356211	6.70244036729588	4.14740562660855
Oplophorus luciferin	4.89238991883419	4.95875846126735	5.65152519589519	6.3285423212222
N-Acetyl-L-glutamate 5-phosphate	2.24588088634279	2.6845359607009	3.38059877791467	3.44218116766417
19-Hydroxytetrangulol	4.17001087340064	4.60120439038685	3.6636367380308	7.20504058221186
(R)-3-Hydroxybutanoate	4.2114200925793	4.2826240134008	4.19113889883862	3.86587343059012
Metal	4.88137320657763	5.08407285762536	5.5550709177525	5.85344104254771
Chloroethane	7.20005074396777	6.7812532152341	6.26518414409717	7.02341575537673
Amaralin	6.52635149691509	7.17615318990203	8.44979984347009	6.45863785291749
D-Galactose 6-phosphate	4.67095280749283	4.6999612630391	4.4178243406289	5.51256898558045
Tigecycline	4.49327663972698	5.30611593715025	3.10331758397244	4.67193983999582
beta-Cyclopiazonate	6.39392675080947	7.22572230689245	6.51821817044955	9.36568404376065
THF-L-glutamate	6.11332639734731	5.93511129840521	6.98152547150039	4.1209242473548
Polypodine B	3.62248861090096	3.87745417114225	2.84250794042397	4.30041368865399
Cypridina luciferin	3.58500968607576	3.60771185583743	1.79836749912699	3.39186336987441
beta-Eudesmol	5.72916392427366	5.90957922156858	4.85506279835722	6.62598501965082
Ether	6.53706584903083	6.91045695424429	5.3638400484871	7.60110031235761
5-Methyldeoxycytidine diphosphate	4.77530757569954	4.28763136487207	6.45752958508677	5.68546924229565
3-Carboxy-4-methoxy-N-methyl-2-pyridone	6.76221545290843	7.11873431075032	6.18462561417092	6.82531881515752
D-Galactono-1,4-lactone	5.79621176073414	6.18597383139194	5.91992361778773	5.93672968786612
2-(Acetamidomethylene)succinate	3.77594721349846	3.65953538528977	3.50247476687885	4.06609832609082
2-Oxobutanoate	5.68223938284885	6.24759306260178	7.56069360516358	7.31523102000144
3-Dehydroecdysone	2.74127380783841	2.64054306748655	4.28297065587201	2.53453080617863
N-Acetyl-D-mannosamine 6-phosphate	7.86604740340207	8.53364013918632	6.99816210928297	8.65032754881109
(1S,2S)-1,2-Dihydronaphthalene-1,2-diol	8.96079979701172	9.08357453745288	8.01928988638633	11.1739945346506
Acyl-sn-glycerol 3-phosphate	4.26555704706698	3.53391761506338	3.96029321832142	3.63194790628553
3-Dehydrosphinganine	2.91173074736694	3.36183697479797	5.2963725203234	2.98693339493686
Nalbuphine	6.13943925488483	6.32323352373877	6.07083025027287	7.60508411262122
4-Hydroxyaminoquinoline N-oxide	4.72989079223835	4.39623503211307	5.01606562610422	3.39476724336777
Deferoxamine	9.80323552100955	9.97148319195909	8.85540683925563	7.81961139141582
O-Propanoylcarnitine	4.92151999453366	4.66406045234266	5.05431830241924	5.9164591857816
Eriodictyol chalcone	6.37947872490155	6.37912468186487	5.025103971038	6.76186419808358
Propanoyl phosphate	5.05600431756133	4.73705461262912	6.89641188268285	3.91413611761932
L-Azetidine 2-carboxylic acid	3.51345358223519	3.71727336331385	4.55775005606075	4.77758726435107
Formamide	5.37758459902869	5.31863371615052	5.07488871702652	7.18719010422145
Hydroxocobalamin	1.39008274221792	1.37593303873205	1.18276095105087	2.00262573471482
all-trans-4-Hydroxyretinoic acid	7.93110972312577	7.86980643489405	6.59492687100817	8.17421650723926
2,3,5-Trihydroxytoluene	5.3065066764238	5.83454312310291	6.63923495124744	6.30222161019623
N-Trimethyl-2-aminoethylphosphonate	9.34522334072431	9.34898724860656	9.58068805003339	9.38033725173634
Hydroxyaldehyde	5.95101905779932	6.06044481411912	5.76058487675161	6.85003024248853
Cefotaxime	3.58010713815637	3.87967567364137	3.60783277882816	2.91308556186703
Phenylacetothiohydroximate	6.22145270697811	6.63354397135034	4.99121703041387	7.06617059114702
4alpha-Methylzymosterol-4-carboxylate	3.1318047367115	2.93805320393057	3.4246462260021	4.26226828865818
Ophiobolin A	2.4927331995218	2.19618478074947	2.42100068472738	2.16915290150749
Protein N(tau)-methyl-L-histidine	5.58289247103493	5.99099701202024	6.36381098072924	4.27861035319809
tRNA(Glu)	4.11341625356313	4.14920659374323	5.4011742875807	5.69219061655748
alpha-D-Glucosylpoly(glycerol phosphate)	5.00221070326325	5.63780240066617	4.66126674431094	5.09267312347354
Cyclopiazonic acid	5.14868264830333	4.86690690283285	5.07789325801955	4.3768534736785
Acronycidine	3.82095810762386	3.51342007682869	4.07777158423473	3.40398894417735
Flavanone 7-O-beta-D-glucoside	3.862662534363	3.80409500994822	5.34740868251591	3.56195362611175
NMF	4.72964276975234	4.56204434878779	6.75741019068154	6.52155107604174
Clavulone IV	7.35617399314641	7.95620730056236	7.05760230208423	8.58562475467419
Angiotensin (1-7)	1.95286639914048	1.41698322022626	0.435779953609677	2.89712108867411
3-Methyleneoxindole	6.18789237525684	5.73155944052336	6.29304191382419	4.41913012124851
Spirolucidine	5.66590074242704	5.78381366758628	4.42022083867966	6.29422370026463
Staurosporine	7.12619967455273	7.37748096350489	8.46679574599557	8.44001696921819
Anisotropine methylbromide	4.3916321527314	3.97250102305736	6.35094536050848	5.37600425954741
Bisoprolol	5.74003761983258	5.79195795452244	5.24500715921704	6.48822373182302
Peptidoglycan	5.53419758154446	6.09641390061932	6.49361049317071	5.32919078974891
Arg-vasopressin	3.9149599380167	4.23179068511575	4.60323593851402	4.99304617253804
5-Ureido-4-imidazole carboxylate	7.41573561196634	6.72788082856346	5.83819986643254	7.85320232324067
Fluorobenzene	7.3208052313899	8.16578585629352	8.57880213645689	8.66216878886737
L-Glutamyl 1-phosphate	6.40042729903	6.07811724295128	4.48916181164954	6.24355042307179
Benzo[e]pyrene	8.17366690908169	8.27079397414787	8.01204504558239	9.18067831719136
Dihydrochelirubine	6.11697285113061	6.32763272225368	6.33848380690005	5.63462786028157
Kyotorphin	2.44681558308393	2.64322361992323	3.20866987538606	3.04052134912015
Adenosine-GDP-cobinamide	3.85346917152623	3.97713517384791	4.76283722830667	3.83621527136646
6-Keto-prostaglandin E1	2.55077477020329	3.25931672698541	5.5612952908504	4.08008694693168
Tetraphenylphosphonium	4.05319872712138	3.73811883422578	4.02366160334103	3.63262450678194
Carteolol	3.75926664555175	4.11485574108983	2.86323379662375	2.86949975068225
Digoxin	5.08423174628847	5.43094319593312	3.84205003901282	6.89086045359999
3-Oxosteroid	3.17815670289511	3.27825820509165	3.66443070129348	2.80582320385649
Fucoxanthin	5.31605754480815	5.03137728067205	4.75415169751802	4.72661928478141
Peptidylproline (omega=180)	3.69083071216236	3.92491963378584	2.93401586747345	3.68214168555865
Prephenate	8.53457453874529	9.19271361874613	8.95691865823756	8.50574845505481
(6R)-2-Acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methyl-2,4-cyclohexadien-1-one	6.43341495203441	6.41305023075844	8.0392809392027	5.43266638478295
Nonacosane	6.82034845899045	7.2009984786385	8.15533230589727	8.19291057669441
1-Alkyl-sn-glycerol	5.76837071565269	6.22607033181527	4.69718783193734	6.22823971506631
Clomiphene	8.36435216103884	7.55089996757551	7.89569660208591	7.93372315244149
Zonisamide	3.72852709210205	3.40031975683677	4.07287202116694	2.86950404821417
Tyramine	4.07671053927887	4.35967890945855	5.13127199923687	5.22387488180733
Ac-Tyr-OEt	7.86456447708333	7.7049858620592	7.41628603513877	7.74122604970084
Angelicin	3.69860729337927	3.01922348690405	3.08060869417862	2.79301186042641
Beta-amyloid protein 40	4.58523851279607	4.88105269190978	4.08426937239285	4.90050658727827
3-Methylbutanol	4.21438414111603	3.90084827317781	5.19372669972943	3.0429199728219
Carbenicillin sodium	4.36001426290299	4.82003087974989	6.5628766597618	2.93827401391078
N-Acetyl-D-glucosaminylphosphatidylinositol	4.44177339404688	4.11889981645834	4.64775014795507	3.28821531676647
2-Aminobenzenesulfonate	5.98837666253565	5.87432746303968	6.36873461937586	6.43823617026674
Digitalose	4.64533903546079	4.92325013346355	5.00270662081407	5.20566254277005
Harmine	3.98808507577148	4.19070292034864	4.34783688095197	2.365062041748
Gramicidin S	7.68607765034082	7.52787943609173	8.57157299312896	5.81308641307125
Isoorientin	4.57084118290626	4.81590309699801	4.62246530329269	3.59449428507562
Streptozocin	4.64088693991323	4.54752114798355	5.89067382905646	4.69893586888328
2-Acyl-sn-glycero-3-phosphoethanolamine	4.79961851757288	5.17938622579827	5.84044879904118	5.127971238443
6-Demethylsterigmatocystin	6.42533261410281	6.42320801256856	6.04087118005632	8.61065049503314
Precursor Z	4.85287119174735	4.97202419783422	4.81619987971118	5.28889652833745
Quintozene	4.9247316570659	4.86463768997654	7.65828261955378	3.54037600456574
Retinol	3.63667904248869	3.3758453684064	5.19788228562553	3.07332603201176
NA	4.35145945550736	4.36417337730981	2.44175262391028	4.07572285188834
(+)-Bornane-2,5-dione	5.12032088086903	5.54912162617189	5.57107091621102	5.37212601251034
alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide	3.82221102748067	3.70901294193718	3.05037560135801	3.97187455350655
Mugineic acid	6.06299238526514	6.90509934514451	2.95913445062074	7.30057448720078
L-Serine O-sulfate	1.96321183642643	1.80763991674407	3.71271262460015	1.99588926566065
Phosphatidylglycerol	5.61311572157953	5.91130286238929	4.79813817795433	6.27040977877219
1-Pyrroline-2-carboxylate	1.92710035292483	1.84170133492164	0.347669566965954	0.61940136877969
Erythromycin D	4.39804774632678	4.93843176357028	4.41063895738688	5.08425479729657
3-Sulfinylpyruvate	3.94344019110999	3.85525808750385	6.10684931526196	2.67568683270308
Ferricytochrome b	3.695810438638	3.54868552311354	2.55052879179214	2.79605681286841
Nocardicin A	4.88620644430522	4.60330827165958	2.5293811428506	5.62100932796447
Luteolin	1.17128114863998	0.918288183518611	1.82372021623415	1.78543529150424
(S)-4-Hydroxymandelonitrile	7.35316662403712	8.25424509799089	7.22264491660289	8.25120803966033
Aspulvinone H	1.67005512757599	1.84698189934504	2.48410956936084	2.19247526377841
Acetylsulfamethoxazole	4.07293919705523	3.58396002207654	4.40243518568876	2.35831579415102
4-Trimethylammoniobutanal	2.76815978991431	2.27467657256704	2.71613324942989	2.4407606047136
N-Acetyl-D-galactosaminyl-1,4-beta-N-acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide	3.4983619976131	3.07212837896006	3.50611738318045	4.19798610862331
Dieldrin	9.17433309125669	8.42802388717329	10.0515352140182	8.49880719505778
3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione	5.0347912393865	4.29975467437077	3.69309381545101	3.80896582809217
14'-apo-beta-Carotenal	2.42739893913135	2.7334779624281	3.1874868740434	3.19821255882521
2-Phenylacetamide	1.71878893116284	2.01728962394047	1.61464334124971	2.24728530731708
Indole-3-acetate	5.90037420254531	6.26291402118733	4.97523146884823	5.16203582247274
3-Chlorophenol	4.96288033457072	5.01603666996678	3.89701756467562	4.42548074206882
Aniline	4.36386325091231	4.26229889265263	4.59931706041973	4.71474995927669
Benzimidazole	3.1412757050926	3.45832936747883	3.00370898893492	4.25257569552465
Nalpha-Acetylpeptide	2.02507937971703	2.33374129770076	1.6220879276621	2.02800051966965
UMP	2.84961540676864	2.73361502112962	4.47877940206959	3.10317870008007
NA	7.00005760742783	7.39353522238201	8.03345990875357	7.12776898511768
alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-R	3.75746661040635	3.81541830092421	3.30542068296738	4.11374557653221
12-O-Palmitoyl-16-hydroxyphorbol 13-acetate	2.23114630523102	2.29558671747391	0.505709457465523	1.83241889256968
Nigericin	8.73858124484716	9.29599219448683	7.36063247254653	8.36875352152311
UDP-N-acetylmuramoyl-L-alanine	5.8502007547449	6.0846358219273	6.1809619054758	6.12724484691054
N-Methylaniline	4.52270579817393	5.38872915807237	4.65003978926952	4.22562571449644
Secoisolariciresinol	7.11696609741804	7.17282348707452	7.40076015675408	7.53596825647309
Resveratrol	6.77284530274987	6.25605448853537	5.74885236782419	4.86505547959459
Brompheniramine	3.76151390353771	2.88784966033252	2.49477797603165	3.07708772389916
3-Demethylubiquinone-9	9.41220492908094	9.28635142515952	10.3616441490071	8.37250575950735
2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone	4.48994593971797	4.05135627254398	4.73379890930223	5.47338159565849
5-Methyl-H4SPT	2.15101069957438	2.2377319878545	2.10980036315428	2.4354986180413
N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R	4.71120079609156	4.35469789408389	4.30799623292928	4.84947640350253
Thioglycolate	5.41507667846469	5.7136996377118	5.62748222552114	4.4546158271216
Hesperidin	9.61595679811872	9.62160861563425	7.6261125651286	10.5130424814381
Hyaluronate	5.21160473578742	5.64577730974719	5.60046613876116	5.01484288009644
Spinosyn B	5.91399761084683	6.22223228109088	4.20327278023613	5.9623790247801
Xylose	4.84569412928694	4.6779505035714	5.81479572264481	4.26867167106213
beta-Citronellol	4.33199831526691	4.83233875427639	5.54307014674048	5.42634171218998
4-Amino-5-hydroxymethyl-2-methylpyrimidine	4.93054794337745	5.15628402443983	6.7381253099954	6.97381170176293
8,9-DHET	6.57527921126032	6.97214570951287	8.4954264099676	6.98803424651974
NA	9.15049001730457	8.80698588130405	9.26988837046538	7.72040998482854
Imidazole	7.05478487752754	6.89603680999643	7.25338217556384	7.3714906313893
N6,N6,O-Tridemethylpuromycin-5'-phosphate	7.41581679677341	7.62585641658066	7.0280793321891	6.77567162113348
Dopamine	2.53735315688391	2.3110802001342	1.79580929803981	0.917051816480469
Nojirimycin	6.96779114010676	7.0857054250997	8.47107637907368	7.54280165123654
1,2,4,5-Tetramethylbenzene	5.4398496073213	5.78924317124823	5.32529533301683	6.59240962321261
Podocarpic acid	2.06549994181551	1.67961655250944	3.55560863622199	2.4315909265381
Bifenthrin	6.04204548529628	5.57708426881781	5.72271935729696	5.60332570461558
Indolelactate	4.68249079056797	4.29630999462148	5.34034667963175	4.0282978333017
4alpha-Methylzymosterol	7.92917462393959	7.61468110698008	5.67331369264766	8.7918645446662
Isocarbostyril	3.46783600079067	2.62215194358394	2.93533803471124	1.29744521477665
1,2-Dibromoethane	4.13957649214291	3.62903828031226	4.05289115721411	3.57699181864021
tRNA(Arg)	3.14778100524513	2.22034654270337	2.45964121912011	3.52711740816095
6-Deoxy-5-ketofructose 1-phosphate	4.64579207712692	4.70594076524739	2.84214898257896	6.00913182474639
Diterpenoid EF-D	5.80402355897268	6.58472344127093	4.92799379102467	5.06848380079374
1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide	3.53650365376079	3.3830563822853	4.47597473897467	4.2309613526152
Metholone	6.66074633596335	7.17294956917804	8.39012047874376	7.31502653079775
O-Phosphorylhydroxylamine	2.58383442739107	3.24025958316889	2.86817175139869	3.68845883366641
(1S,4R)-Iso-dihydrocarvone	2.90403117438452	3.1758636857407	1.87429425491656	2.66360527503583
2-Dehydro-3-deoxy-6-phospho-D-galactonate	7.88231541368856	7.89990494309531	6.9105480457221	7.82051573432158
Syringin	2.9683050693907	3.26546880950009	3.98849169986616	2.48773091559249
4-Maleylacetoacetate	5.82394942463503	6.15525926502265	6.11352590176816	6.89802129181562
alpha-D-Fucoside	4.23784789778216	4.39679205443415	4.23389468726287	2.84024384126211
Somatostatin-14	5.81880367930187	5.89701379097731	6.06152247004872	4.4151768708792
Cyclopropylamine	8.37774657240809	8.43777354740611	8.29849983227421	8.89645671860849
5-Hydroxybisphenol A	8.17317686688394	8.41320743072175	11.3684623605834	6.87664491355113
Uracil 5-carboxylate	4.33818439863447	3.96684404122471	3.96541397893451	3.4179737470514
6-Deoxy-D-galactose	0.429528929415066	0.307926262482789	-1.14034917688936	-0.712324897216328
9alpha-Copalyl diphosphate	9.99532317966833	9.68864050182951	11.2662603238938	9.28956931876375
beta-Lactose	6.33413233353099	5.6392380348839	6.21752234499435	3.25776917682002
Nafcillin	6.0826546719274	6.18524186061745	5.7920401498607	5.44883464742137
2,4-Dinitrophenol	4.97320095370818	4.59672262231833	4.78080725274216	4.58334130708272
Hydroxymalonate	6.02021684590585	6.67195099391267	5.78318211288908	6.26802612193454
D-Methionine	4.67124833646067	4.57490618289411	3.98778869468832	3.94422285492492
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside	5.84138928650903	5.58675381537869	7.28638728336096	5.68316802039416
2-Acyl-sn-glycero-3-phosphoserine	4.19950651204471	4.45047171217178	4.03784151145354	4.05712669731075
Azithromycin	2.25958424490508	1.97560842239186	2.29556732969483	1.53539435321447
Karakoline	6.97567653490976	6.88472406353882	5.55658054032018	6.10415011658843
Maltose 6'-phosphate	8.03949005099909	7.33687909276312	8.01844130754516	6.39484367420582
N2-Acetyl-L-aminoadipyl-delta-phosphate	4.38251886154877	4.2339075156368	3.96678588397781	2.6096758065037
N-Methylserotonin	2.49342048878462	2.92179369187741	1.0858602069111	2.10796870089771
L-Glyceraldehyde	6.28448261135565	6.95974271482793	5.96580304374355	5.35582171238185
Bilobalide	4.91058172621204	4.77041025227666	5.43684740622464	4.71234819124975
N-(2-Phenylethyl)-acetamide	1.53356318635032	1.84406994159309	2.17847729177144	4.21369398811282
Disopyramide	5.00426371936054	5.15251919534516	3.87499889643746	4.76048385237433
Sulfisoxazole	3.73939933214371	3.98767726030988	3.64718187924058	4.15204625691724
8(R)-HPODE	4.31806284027919	4.87310274963638	2.51840401504348	4.95882460390979
5-Guanidino-2-oxopentanoate	2.68685527472829	2.9491382766433	1.02119508138821	2.1840299979007
Melamine	8.60628381583493	8.30289930327871	8.41911703760637	9.43415228375206
6F-alpha-D-Galactosylsucrose	4.33773592721756	4.15543845812857	3.29886076456171	4.47274404864349
2,4,6-Trichlorophenol	1.78897317549385	1.93505106381168	0.822274307189941	2.37647321939463
L-Carnitinamide	5.39438687747896	5.5922232341356	3.71920400545813	5.62162126105615
1,3,6,8-Naphthalenetetrol	5.52635129281095	4.96757014085174	6.22125173754497	4.90953733305555
4-O-beta-D-Glucopyranosyl-D-mannose	3.02834659918142	2.43106585111817	3.23674911674943	2.63301927595184
GDP-4-dehydro-6-deoxy-D-mannose	-0.77784134335909	-0.804010965594893	0.60996708510631	-1.47677941594897
Triterpenoid	3.71903659486977	4.13506966331319	4.66183194583906	3.73847678004328
Polyneuridine aldehyde	6.14101527184097	6.27588851530737	6.17238169175194	5.88371288991552
Glycylglycine	4.88055344791478	4.37261141239864	4.30262474317218	3.95983568670578
(1R,4S)-Iso-dihydrocarvone	4.80364251198953	4.50168975354154	3.0669296118852	5.36704463205762
Deoxyuridine	6.12164145724023	5.29868350844025	4.86105476208026	6.94510683243905
Ononin	2.62708272284105	2.08505168445668	1.82057352431719	1.82618770836342
2-sec-Butylphenol	7.19355408854849	7.2800814729777	6.24678163723728	6.71547656923735
Punicic acid	4.98931194344367	5.2195014033216	3.23049941835882	5.22417320974116
2-Acetamidofluorene	6.41462133479616	6.84608879580078	5.16844882989212	6.77890069961604
Lipid	7.06821546947492	6.17168380842097	7.23090305414294	5.44953733021773
O-Acetylneuraminic acid	5.44696082983061	5.52692626158717	3.97678137788692	6.30784668432332
Mitoxantrone	3.24258477426796	2.97008112013451	2.07746924652799	3.65972827146207
(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate	7.32592911193466	7.47456276439842	7.38408060722311	7.15243041047755
Paroxetine	0.999670110429049	1.1102306479642	1.33542964410665	1.09304859826497
Sorbose	3.91041851999655	3.80164033449559	3.99558775086411	4.59213534374306
3-Oxohexanoic acid	4.48865858168602	4.18203575174101	3.70465747186059	4.21310194703188
(R)-Norcoclaurine	4.66775792646999	4.47958525668222	5.47465908616773	4.66193848855375
Juvenile hormone II acid	7.04092781756822	6.12275422552755	8.06328110021837	4.81434128289073
1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate	5.27244378620555	5.31054632129567	4.506936374231	6.83499768511994
9(S)-HETE	5.81433520684767	4.93695414357011	7.71505883578568	5.72581412459984
L-Homocitrulline	4.86069037397419	5.8139738385181	4.73669569828752	6.51007756400251
Zineb	4.50467131676134	4.53202052385767	6.35043762991357	4.75283060783953
Tetrathionate	6.39110161323928	6.31968148246543	7.91022278954981	7.03216709087905
tRNA(His)	7.2924567144316	6.39485490201159	6.90675319930908	6.48671851831303
4-Hydroxyphenylacetylglutamic acid	0.193807570216257	-0.33938919132991	-0.113554511556845	-1.49205500351014
Aliphatic amide	6.14547911049168	5.47908126608213	7.946957842486	6.99068401093831
Naproxen	5.74944881355731	4.86503020898911	4.51385216745201	5.65387639564369
Soyasapogenol A	4.14946455688785	4.70653949087637	3.129350878373	4.75077340571894
Ceftazidime	6.90202561515363	6.85296182286478	7.85155250023499	5.63649328862038
Capecitabine	4.22152563656324	4.34182088259399	5.42471835488392	4.84705991378169
Alendronic acid	4.43133867640085	4.80954070630882	2.68864392090936	4.8238502134893
Thioredoxin	6.71481955615961	7.00072626598619	6.24314587210796	5.56784483542207
Sulcatol	8.4392545982412	7.92670997926276	8.94312574869011	8.51543223624004
Tazarotene	5.54010980187446	5.80140090058784	5.0620080695957	5.71458752432161
Delphinidin 3,5,3'-triglucoside	4.15563198042472	4.41237618033115	1.65565945964234	4.87977707840193
Acetosyringone	2.62177341028083	3.03840984202532	4.18810676832358	1.71595625372899
Dioncopeltine A	4.33793404224198	4.07874408348256	5.12978204686269	3.50459559267877
2,4-Dinitroaniline	3.12034134697996	3.37570244698034	2.777322474543	1.46460638871287
Mycothiol	4.48213483376243	3.58689103016515	5.78377508622058	3.63106924284171
Santamarin	5.78875833644314	5.02388730961732	6.50105608271039	6.55006349680632
GT1a	3.29628581595227	3.45900188631139	3.02085828304417	4.24063903671958
2-Hydroxy-3-oxosuccinate	10.2983337621898	9.62364645669343	9.48874529041983	8.82876883879665
Lomefloxacin hydrochloride	5.31202335133016	4.97624287416338	4.74197144613916	2.62421116348276
NA	7.26041453490989	7.19250575538932	7.83632872480298	6.64694921833436
6-Deoxocathasterone	0.421752040319789	0.759656476061199	1.45080317523897	1.28067902652804
Barbinine	6.48200231439088	6.09300200745362	5.7703788456758	6.73156218904109
Lobeline	2.36750967909688	2.93571761756555	2.10378098307369	3.20424515359188
NA	6.83960735521828	7.12571080721028	7.88040359417751	8.49936842874225
D-Erythrulose	5.79626031090391	5.41569497091785	4.21438086945095	3.00865242956124
(S)-Hydroxyhexanoyl-CoA	4.18494284146046	4.52196291962014	4.09940229001994	6.65000931295658
NA	7.64851726035455	7.533510407185	9.16477116993357	8.19619833536428
Cetraxate	3.59753666150616	4.12931585467348	3.1822568769128	3.63011826708889
Ethosuximide	3.83877139151893	3.43069782511997	3.75965385313715	4.46940438838021
Quercetin 3,3',7-trissulfate	2.99785563794916	3.34360506164849	3.21549669063163	3.2701406728423
N-Acetyl-D-glucosamine 6-phosphate	3.66364278649321	4.12733420710267	4.73426376532962	5.14636754724374
2,3,4-Trichlorobiphenyl	6.89036990674617	5.97663174861227	6.59497693428071	6.59043449686407
3',5'-Cyclic IMP	5.86740429909032	5.91344307064336	7.48485074224914	4.41669360552402
3-Hydroxybenzoate	7.01031843535409	7.54465210055133	9.80071413555729	6.61157389739821
NA	4.21976267189264	3.51327284441855	3.48596307462845	2.30615329504029
Luteolinidin	5.7527405835493	5.75925345592872	4.2685286324943	6.47139826659901
(1S,2S,4R)-Iso-dihydrocarveol	5.48832984897299	5.92110179694275	5.94557606904266	7.1812192562766
Promethazine	2.14748531523492	2.2945206312491	1.82721476793731	3.17760586679059
Perazine	8.5568585749509	8.76661728031016	8.61279509704011	9.1374845522896
2,3-Dihydroxyindole	5.26889532186735	5.09562876861092	4.85201919966368	5.09518557240956
Pentobarbital	6.53119799831573	6.48272597352621	6.21720880048049	5.96972263966309
Reduced FMN	6.91027335381796	7.41063032278367	5.69181086724035	8.06017941432293
D-Threose	4.89886859711546	4.6535762708035	3.93783673836821	6.02206126155943
L-Serine	4.38836916046606	4.37801112409467	4.2297207231774	1.89147958769669
Theobromine	6.78734740485103	6.91693405156225	6.9708656683806	7.23217116884338
Norajmaline	2.90540370187741	3.23224955140838	2.16145703296109	3.646817078935
4-Bromophenylthiourea	8.9426747724483	9.01539742551899	8.21716408929103	9.09131787702569
N5-Ethyl-L-glutamine	4.23273578742328	4.73403114702674	4.93433601313486	4.3483867736183
Cyanide ion	8.30829060454998	8.55108545973649	6.79338414337758	8.3712178113465
1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	8.02442538790126	8.13743954772878	7.79058788927529	9.93562576377189
Ethionamide	5.16593146717183	5.04235449827156	4.6538526657382	5.68885989459245
Menadione	6.134441829703	6.12838257604694	5.56167720571419	4.9154310931534
Stachyose	2.95090304093108	3.54607595812985	3.23528184930051	5.13684685863914
Dinitrochlorobenzene	5.64601300604487	5.63848326833805	6.67768148201945	6.04392311412212
Glycerophosphodiester	7.08722491671237	7.55963805008714	7.17557990374912	8.95855025369409
Tryptophan	5.1981569737944	4.91916425335211	3.35980364055451	4.88873591228317
Diginatin	4.09172618169128	4.55100333657175	3.75066587565696	4.67122156757317
Cyclohexylsulfamate	3.68843629509912	3.83906627318546	2.4607766664356	4.65435905124413
GT1b	4.92815515475498	5.44904026574333	3.5343073784609	3.54766346843283
Methyl tert-butyl ether	7.13832292135359	6.22237042746828	5.83351925217514	5.38829885338845
S-(2-Methylpropanoyl)-dihydrolipoamide	4.03205013939745	3.89189726693387	7.35500618210682	6.21163456962675
Vitamin D2	4.75797977734511	4.75308289793331	3.7576467415353	5.74038530748983
D-myo-Inositol 3,4-bisphosphate	2.41171999235832	1.86028653329311	0.288009741538462	2.54352601451391
Nortriptyline	5.98862567202971	5.84934495678152	5.80871386243127	6.86924197496838
Dihydrolipoylprotein	7.61580304022829	7.85368475738066	8.62186351442487	8.69778976565389
Indol-3-ylacetyl-myo-inositol L-arabinoside	7.99408201880557	8.13174296491715	5.82796960884727	8.34572785528689
L-(-)-1-Butyl-2',6'-pipecoloxylidide	6.62940546179471	5.96421302125351	4.78807603934965	6.92488691453847
Sodium cloxacillin monohydrate	1.26042241959477	1.6799649991839	0.785592935725152	4.86758186686174
Hypotaurine	5.96405900824752	5.55102385104828	5.57234979883299	6.15466158626135
Tetrachlorvinphos	5.9122712066024	5.44784364175859	5.25957954245007	5.8955653207216
Ribostamycin	4.29319942834018	4.47030107380811	5.56133899377715	3.74396843791091
Dephospho-CoA	5.34097894189596	4.28927601300864	4.87369922549931	3.95693541734095
Chanoclavine-I	3.27192809174619	2.74989925731968	3.46512631155534	3.36073574202032
Potassium bromide	6.35846154803131	6.59775120204993	6.95158277826219	6.73278010837673
(-)-trans-Carveol	4.34579797069379	4.41897416585152	3.85548242113387	4.69470453716867
Benzene	1.8618356297121	1.92323374793406	1.41112784857865	0.943393752628269
L-erythro-3-Methylmalyl-CoA	4.26509848765904	4.06620709436418	4.28837881777644	5.13058637088932
Germacrene B	7.7288698581397	7.89777047761506	6.99669332639801	7.69979941537128
Antioside	4.33143727053767	4.51133339513188	3.45310730261179	3.87103187856366
GDP	6.4655000844182	6.54818589134133	7.66273517889047	5.96025703827386
N-Adenylyl-L-phenylalanine	6.89317128039557	7.01238524085758	6.50494200475311	8.14505266678497
(+)-gamma-Hydroxy-L-homoarginine	5.00879740865275	4.14891468894366	5.50017588395107	3.56735884184354
NA	4.2953553889003	4.48353886740567	3.34556054264222	6.30541317854442
Linezolid	3.94060898173299	4.12328707411326	3.85224582691133	2.14815613850858
Nystatin	6.47917845114959	6.43262394119788	5.44833558279004	5.756746770423
Creatinine	2.87308516903438	3.18107033629322	2.39201322800791	4.27183499086323
N-Acyl-D-aspartate	5.4924216870728	5.29795864747806	5.30619009867382	7.49473056253535
L-2,3-Dihydrodipicolinate	4.42100126687138	4.48819607479611	5.66183728694176	3.89030792537236
3-beta-D-Galactosyl-sn-glycerol	0.470221287024112	0.405382057387253	-1.75947533137862	-0.736314235322019
3-Hydroxy-4H-pyrid-4-one	2.18229908785361	2.50607070475049	2.8224640584716	2.35776641345426
Syringetin	6.83203865758515	7.0930969729341	6.84829372877199	8.32647040825915
Clavulone I	4.6174420989296	5.16938577340394	5.09908884974859	7.17857367758135
L-4-Hydroxyglutamate semialdehyde	6.60656643226729	6.71444924817819	5.83094782009448	4.65168215624396
Polyprenyl phosphate	8.77494892661721	8.38018416110027	8.65979349162778	8.76810382061917
15(S)-HPETE	7.94776236221828	7.68193159650451	8.28530862417017	10.4433464364705
3-Hydroxybutanoyl-CoA	6.354536984626	5.3250356350639	6.73984474781918	5.51831043231973
Lincomycin	5.75992537313349	5.19615214321882	4.03667840329955	5.49124332359315
3',5'-Cyclic dAMP	4.61440314708533	5.25721582458484	2.6869450409518	6.19014860130376
D-Sorbose	8.1557835898088	8.37251126322547	6.93964044393303	8.549308478016
CDP	6.19246821863691	5.62975772363693	7.63819830263856	5.60189400167152
(+)-Isomenthone	2.65284611825728	2.68954336808949	1.68986664138959	3.7953995426421
Albendazole	4.68871493021936	4.69864040800377	3.54217437542502	4.93386475632609
3-Nitrophenol	1.16218035946032	0.883992999190608	0.635582143784354	0.63519242938321
5-Amino-2-oxopentanoic acid	4.60948230777873	4.82512036930165	3.60999740484087	5.22108139784396
(S)-Acetoin	-0.184655339891973	-0.528687791453556	-1.77498183194784	-0.657296796601547
5-Phosphoribosylamine	7.62800433439611	8.45654134093357	9.03253460145264	8.34123089732517
Oxacillin	3.72891399793573	3.60965362083249	3.83415413213384	3.7852318833194
CMP-N-acetylneuraminate	4.14004232261162	4.17285746599012	5.81089116296551	3.18589323523307
Thiosulfuric acid	4.66136333539607	4.73669229754894	5.52614380637279	3.53000418739011
N,N-Dimethyltryptamine	6.22443634797826	5.8952021150856	5.74754591155171	6.55266552397845
Benzyl thiocyanate	6.3566803544454	5.79734260891735	5.74934379317923	5.90790044630426
Deoxylimononic acid D-ring-lactone	6.13590394494334	5.61880781251514	6.22024712105878	4.42432926577643
N-Acetyl-L-2-amino-6-oxopimelate	3.85491479214775	4.03212866459483	2.57235233946068	3.20265918396338
L-Methionine (S)-S-oxide	2.27341748744332	2.26545688929005	1.55258222227235	3.31450250446516
N-Acyl-D-glucosamine 6-phosphate	4.2225555113242	3.93240975738549	3.89430631445764	0.975291975256796
N-Acetylmuramate	5.55582826490109	5.66721189234682	5.96574628875502	6.00557702932832
Kanamycin B	3.35383775685595	2.92133285776971	3.5100224601196	3.23518873488851
D-Talose	4.86231813104307	4.41491470023422	3.99217649204913	3.66692136742928
Chloroacetic acid	2.6646753477404	2.25380170444434	2.34493008433662	3.07594238670958
2-Octaprenylphenol	4.98338197156879	4.72253150883134	3.08128146444489	5.02996471122188
Amino acid	5.25771080319481	5.2590545386768	6.17400351517156	6.20928566832639
Deoxyguanidinoproclavaminic acid	4.70824874307799	4.45339706136174	3.98110052544421	4.42731245012287
(-)-Chimonanthine	4.67217808652786	4.52091148016064	1.35935729844091	5.26146443887106
Pindolol	8.52710400556984	9.11801396362607	7.1599977509852	11.2109139551031
Dihydrolipoamide	6.52517302483664	6.72838206601503	7.50713531947105	6.80908018967244
(+)-Bornyl-diphosphate	7.22286216146127	6.53823618812443	7.34720536079814	7.22770569237677
L-Rhamnulose 1-phosphate	3.15358609434034	2.88350107678427	3.76196257942657	2.16329774636777
4-(beta-Acetylaminoethyl)imidazole	5.32868367685591	5.89136560340054	4.73549276470744	4.4760918653932
delta1-Piperideine-2-carboxylate	7.30965037419455	6.92180279557107	7.01944976390437	6.79765360997904
Isoflavone 7-O-beta-D-glucoside	4.88695715094702	4.63884574213816	3.52625095071931	5.56847453387308
Diflunisal	0.741278703530697	1.28304787969954	1.45223732473638	1.16052763514821
Remifentanil	5.68969152419891	5.06038970289552	6.51570591507665	6.94812387035781
1-Methylnaphthalene	1.19008910882894	1.15022831645356	0.63600286139617	0.845806108457511
Mannobiose	3.37765969371957	3.29687256166264	3.82898730124222	3.06933710680064
2-Methyl-6-oxohepta-2,4-dienal	7.6480086425992	7.03749529942104	7.76966576296706	7.09629831050404
3-Methylbutanoyl-CoA	6.23127369860535	6.07475912408177	7.72052471295811	8.01101342417016
Boric acid	7.18333791107072	7.27021460738811	6.93985934295975	7.52557503622156
Hesperetin 7-O-glucoside	5.61320972302726	5.84480673938491	6.90406600516304	5.68725106412319
Galacturonic acid	4.77968247503429	4.55263539789942	4.59314139122789	5.50748869936805
Dihydrostreptomycin 6,3''-bis-phosphate	3.15137445374543	3.52698448236171	5.2145309778751	4.21093017274274
Amiloride	8.18582750743839	8.23282648103457	7.55599846081374	8.54839004595187
5,6,7,8-Tetrahydromethanopterin	5.09002119624376	5.36224518869053	5.90085476061726	4.53094956244023
Propane-1-ol	3.56974319866424	3.56105017382509	5.35265011346353	3.98917797034225
3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al	6.73044619943428	6.96574106767583	6.2527336524222	5.76816961893778
Chelirubine	7.1488819165558	6.6648846391428	8.3480328200288	6.31939366065391
5-Methyl-2'-deoxycytidine	8.79130954839716	8.26114245996118	9.00293864818108	8.77943873821894
Indoxyl	3.79400539278981	4.17479728085113	3.5986027886518	4.75503171589342
Cobalt-precorrin 8	4.21826435855373	4.56226611271192	2.75110336450272	6.42503830035946
tRNA(Gln)	4.16755593693962	4.5918720594689	2.83537897769184	5.09903992810239
D-4'-Phosphopantothenate	4.24868515435922	4.1084515692165	4.73611275747808	5.29277215339692
Rabeprazole	4.26673810859528	4.21443188638777	5.07760535167099	4.16219378872653
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimelate	4.40864509459823	4.71407945770785	5.01134182355294	4.76505198932552
Tyrosine	7.88364082039974	7.68607852678315	7.52920281911951	8.39344925510148
4-(N-Acetyl-beta-D-glucosaminyl)-beta-D-mannosyl-R	3.60492341617392	4.0502673551962	3.82878820875781	3.72620313563982
2-Methylacetoacetyl-CoA	4.22366498815728	4.80725007681846	4.73262645756665	6.07694101537026
Polyprenylphosphate-glucose	6.30507290434303	6.55891015387687	6.77233255525496	8.29167504953648
(+)-Pseudoephedrine	7.24954489307026	7.97621698999514	8.14134019743124	9.66609104069408
Aniracetam	3.45577839395214	3.32766563512562	4.75427221069135	4.12148882461232
2-Nitrofluorene	3.98382756772343	4.55897337902149	3.93834619572064	5.47880713140549
(S)-2-(Hydroxymethyl)glutarate	6.04724118099603	5.28674059742476	4.86888731867593	6.96020312842247
Dihydromyricetin	7.03550845307594	7.13535461370991	8.87670853103154	6.83309818451657
Pimozide	4.49767082382404	4.47528648654562	4.1179020300741	4.17731524136846
N6-Acetyl-LL-2,6-diaminoheptanedioate	2.14001310522278	1.52030129548009	2.65806991977953	-1.25078951495994
Sterol 3-beta-D-glucoside	8.41824206420176	8.44360030347252	7.97857025060702	7.97389047846703
Tolcapone	7.87013914462325	8.14152705401159	6.6867388626149	9.14433220293093
GD1b	3.57925770830024	3.65823542430341	3.7361590385502	5.3415441980101
Dihydroflavonol	4.86986485268883	4.96357459724182	4.17065963185755	6.75872929920018
1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene	1.48106252926814	0.924462570398006	0.603607512411558	1.2145411266296
Blasticidin S	6.1394459436382	6.26657125471193	5.19112138013004	7.54494246420775
NA	8.22469359640357	8.56672273732529	8.78914945032423	8.88806155952199
NA	1.72543870579057	1.60520905482717	1.20663507985299	2.15210982382568
2',5'-Dichloro-3-biphenylol	3.44086297359651	2.24174979066409	3.94176494833124	-0.16834937220656
Carboxylate	3.71764613249887	3.76676667122756	3.63416350248715	3.22193333824036
1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R	3.63773721285769	2.69306458187271	3.93979948045918	4.05022465115691
Tetrahydrofolate	0.933428808764101	0.610097639482854	0.937657777489989	1.2838886950092
2-Hydroxybutanoic acid	6.00192711849581	5.65973719861824	6.12913417285477	5.17033872468449
Kievitone hydrate	1.93640372006851	2.38925277048918	2.93985730942286	1.50058795600332
1,4-Dithiane	4.95000472144347	5.23233578999805	4.77290574595499	5.83826497559
3',5'-Cyclic CMP	6.18596944205058	6.51943025981453	5.42815602659219	7.20299007940984
Clofibric acid	4.60360915703072	4.46362104618822	4.43840015983633	3.83398833725777
alpha,beta-Didehydrotryptophan	6.78401678494705	6.8611276933939	6.64041072122571	6.97468612270593
Carumonam sodium	4.94856985816369	5.09551900147023	5.25414878635596	5.98792627759712
L-Fuculose 1-phosphate	3.70467909882867	3.26219934665383	4.2265559414657	1.61252222712014
N-Nitrosodiethylamine	6.29271883006928	6.66161743700599	7.86776509330865	6.89835205582444
(S)-(+)-alpha-Phellandrene	4.13233451994082	4.03393765070959	5.15918676718495	4.26434170074712
Aspirin	8.54522236995701	8.77209128230494	8.20999488767627	8.65772849010153
D-Mannose	4.96348057767398	5.16858035171208	4.6431358482126	5.98147724702241
Pregnan-21-ol	6.70562998720106	6.438556139278	6.17402720660146	5.03504893734674
Glutarate	5.41032580648805	5.25768450946839	6.29514083043587	7.98537343976469
Glutathione disulfide	-1.01609719784096	-1.33598837162251	-1.26000303665121	-0.958931309866899
Coumaphos	2.26777613734203	2.02094412998794	1.37374929864	2.43803184382486
D-Gluconic acid	4.15179547971038	3.47413013136701	3.94800113547041	3.37554048138154
Nicotinamide	5.47360732749112	5.79057019331368	7.01880896753225	6.03082921833166
ADP-ribose	0.314553759282081	0.23135529455077	0.781799496050238	0.650770913050854
Bromide	6.92339326676142	6.28470143527821	9.61876073738962	5.34596922792724
Cobamide coenzyme	3.79114853229112	4.43297371663552	4.54905750450356	4.43564987700821
N1,N12-Diacetylspermine	3.49424544127417	3.17731221760227	3.47339255197509	3.14278046664735
N-Glycolyl-D-mannosamine 6-phosphate	1.88877681491151	2.4193752423055	1.64034281445603	1.71053320129721
2-Dehydro-D-glucose	2.09221252399788	2.60593977670846	2.27637811799951	0.0180932949531165
Spinosyn A	5.11266367210882	5.00707153501452	4.67736665129774	5.56807638214714
trans-1,2-Dichloroethene	6.01873881334778	6.1768460895761	5.58253734789706	8.18250413908726
N6-Acetyl-L-lysine	0.804234080431401	0.325637454542491	0.845149096665553	-0.0998422354429139
19-Oxoandrost-4-ene-3,17-dione	2.99127604110133	3.20519909236423	1.86393625428773	3.32225955309175
D-Galactosamine 1-phosphate	6.07154344450518	6.6815444015396	6.53440007599656	6.43165570802094
Aminopropylcadaverine	4.09392583070016	4.4440979635136	5.31690511974743	5.18691348238144
alpha-Ribazole	9.33073700363453	9.10238398921074	8.6635201674931	9.39587073423615
Mannitol	7.49149334549621	7.03872645217582	9.0650186383621	8.42791656583207
L-Olivosyl-oleandolide	6.19099606813919	6.28838749895374	6.79942433802096	6.36202763013044
Fucosterol	5.00976889907638	4.65008589673954	4.70449035921774	5.35882440302101
UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine	5.55872156411052	5.04714963808308	6.4637629187958	6.62651791668071
(3S)-Citryl-CoA	3.58818774946475	3.34261650478836	3.63499359779697	3.83065125668439
1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one	6.2560343059145	5.24248225680667	6.72900052539495	4.68840823707258
Isoflurane	7.96042792017141	8.28383714019635	7.85310329513535	10.0644137651643
D-Ribosyl-base	7.16685982016657	7.3207971409194	6.54749492789667	6.31927823166794
5-Hydroxyindoleacetaldehyde	3.37351148667182	3.85282480621273	2.41798689641192	4.77175230862847
Chitobiose	1.76224630155282	1.01031075706088	2.11680468691039	1.58755324933479
Cefazolin	4.78068860102352	4.77780490445237	6.03650944470014	3.3272628226603
5,10-Methenyltetrahydromethanopterin	5.88177874183395	6.04216810533963	5.82353553148001	6.26684374449014
(S)-Carnitine	7.70198795961719	7.68414517808713	8.14445438207419	7.19450995255795
2,3',5-Trichlorobiphenyl	2.36278103093287	2.15503575492964	2.72814790994139	3.04943840432736
Phytanoyl-CoA	5.7287691852149	6.32827275426022	5.94022713399742	5.74638741734777
Pedalitin	5.46699967017704	5.98354132494729	7.41600629603036	5.46030359704301
N-Adenylylanthranilate	7.3879105225181	7.80633357934176	7.71246074430105	7.98154330060049
P1,P4-Bis(5'-guanosyl) tetraphosphate	4.94418005574085	5.05604159185034	5.18844198146506	7.9323757133903
3,4-Methylenedioxymethamphetamine	4.28540229099149	3.87088949830311	5.13596718587791	4.55641485307009
GDP-glucose	2.70637172776327	2.64089776567352	2.20405628019359	2.71743121801929
2,2',4,4',6,6'-Hexachlorobiphenyl	3.96515903281275	4.04165078696687	4.03371582253657	4.28938662891591
7alpha-Hydroxycholesterol	4.27575245484346	3.9936534648815	5.28794348805465	3.17911788502723
6-Oxocyclohex-1-ene-1-carbonyl-CoA	9.70110865157821	9.13444839806247	9.60555801560023	6.84864959112002
NA	9.89306275139992	9.21237014982378	9.6753988148364	10.431288344863
2-Hydroxymuconate semialdehyde	4.66659344103145	4.93556574455986	5.17267380477024	5.84135027497933
Tamibarotene	2.91266512187622	2.95691637725055	3.02546352612239	1.6796802161373
N-Acetyl-D-mannosamine	1.05413013185065	0.902969565708129	2.0931109794221	-0.176705124064426
2-Methoxy-17beta-estradiol	6.02934326687606	5.98905829220174	5.46177540799321	5.98626722769835
Cyanazine	2.81885283253029	3.16849731406037	2.51064463122387	2.61931589204536
D-Hexose 6-phosphate	9.56931865108873	9.69941947227044	10.8243548302141	11.0611799955533
Kanamycin A 3'-phosphate	3.22876485468408	2.9304218315116	2.91456213377992	2.6126623598137
Anthocyanidin-3,5-diglucoside	5.22221285949144	4.52384484047416	4.03063156221989	4.38891951665325
4-Cresol	12.6205533614213	12.6076533157652	13.945722155894	10.6091895327444
Ceftibuten	2.78218000411349	3.20236789956004	3.12025134285587	2.53924776499593
2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone	5.61513324884291	5.28014848801933	6.17177870499165	6.28421278923994
(-)-Abscisic acid	2.78621105554967	3.25556944370168	2.2631128119808	2.99515165336757
8(S)-HPETE	5.69530729764392	5.93700822384269	4.22615609317236	6.72795836538454
Isomaltose	3.25347092987591	3.58829411606265	3.01411996699288	3.9937225397703
2,4-Dichlorobenzoate	5.15460624547385	4.95868130724957	5.48381559795401	5.0684063439306
N-Methylhistamine	4.40626271568676	4.32289722579965	5.54936834191041	3.35985589714513
Glycinexylidide	2.63351551913466	1.82730725005178	1.43587270176494	1.38270406774466
Diethyl pyrocarbonate	5.0225853768478	4.60863169696784	1.69402955744334	4.72008309613691
Chlorpheniramine	6.98320207211873	6.9019751614173	6.59649847889926	5.7498122346004
Hydrogen	8.18793490780747	8.26971038817848	10.3217184676078	8.6603588443549
N-Acetyl-D-phenylalanine	2.25457745814166	2.15120900792714	3.37219821350357	-0.230378099816531
(1R,2R,4R)-Dihydrocarveol	4.50077813391536	4.01676694827666	6.71291974355536	3.7196673120083
Perillyl alcohol	7.31884905371111	7.06754870215841	7.92543783331559	6.19703685551029
P1,P4-Bis(5'-uridyl) tetraphosphate	2.77155530431281	3.38896630070492	3.49564795773352	3.60202009717229
20-COOH-Leukotriene B4	-0.057001377700777	0.205645216187194	-0.909746289458133	-0.678051091739187
L-3-Aminobutyryl-CoA	3.12819488297338	3.20933480873476	2.3972489496385	3.52151166799107
5-O-Methyl-myo-inositol	3.06552108412887	3.46690554710377	2.93120566087006	2.98724786357551
Cytochrome c	5.09497718465559	5.44436594794931	5.50441211276372	6.5520211646596
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-pyrophosphate	4.19252641300393	4.29691264163982	4.33497844985582	2.58610145496617
(+)-3-Carene	5.46299225648927	5.23526554751417	5.49008006680729	5.52546267796574
4-Guanidinobutanamide	4.15525518414651	4.37253166807054	3.37066866189889	5.52876931900681
Dodecane	5.7482367893906	5.96841339419714	5.54387718214861	6.42720030235123
1-(1-Alkenyl)-sn-glycero-3-phosphoethanolamine	4.26798845000597	3.89331720281468	4.22880722935191	3.50664910941372
11(R)-HPETE	7.38020289304213	7.54176278396499	7.8945147951886	6.32563289723888
N-Acetyl-beta-D-glucosaminyl-glycopeptide	3.52534494948554	2.78050764658469	2.18834315712064	2.91297278211949
Undecaprenyl phosphate alpha-L-Ara4FN	5.58133329087853	4.95517316521244	4.78333375732945	4.54616744379765
Malonyl-CoA	3.23030086343109	3.21773882470761	4.43608722473678	3.92675023794763
N-Dimethyl-2-aminoethylphosphonate	5.41601295774166	5.15818495098669	5.76561944763886	4.47423994946171
(S)-3-Hydroxyoctanoyl-CoA	4.90453965504295	4.25541733790542	5.58656532751399	3.99587677428718
3-Methylthiopropanamine	1.63095870772282	1.46771290544	3.19865513711491	0.779396360831687
Strictosidine aglycone	4.7115468867621	4.70447953306196	5.20559153309983	5.80441657050363
Epidihydrocholesterin	7.3604273310053	7.29856738196443	7.54157469319126	9.73098355299312
Vinyl chloride	6.36279984639901	7.09150984231	5.71623748859612	6.8598056355502
5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone	5.2864952617751	5.55422416541035	4.69144517624568	5.5707195699242
Methylguanidine	2.61536711257417	2.01762006462141	2.61617068624266	0.632131795868378
alpha-Amyrin	7.33845730557818	6.86477243144208	9.12990944353471	9.68722782187541
Neryl diphosphate	5.15840341789074	4.95992753657433	5.87802400312443	3.61858142818538
NA	4.09645249446265	3.9000367199388	4.13516509304611	1.99678508656081
19-Hydroxytestosterone	8.28405642560154	8.41157582913228	7.26280138003927	7.85384064480435
Buclizine	3.46081535680096	3.10025761327649	2.31695832853653	3.25602607424774
Cellobiose	5.6067219215157	5.65716886331846	5.7562226854983	5.48185058844805
N-Caffeoylputrescine	7.56347484236703	7.25742560549415	8.97905293460715	6.0880264041973
Acequinocyl	6.20444559034086	6.68251180927382	6.62637635757165	8.27053407536002
2-Hydroxy-3-phenylpropenoate	4.38595547092633	4.38679573088168	3.73968202732428	4.90310161462306
O-Phospho-L-homoserine	4.16316379315472	4.37637536391526	3.18035091256117	6.21146789032761
NADP+	5.71027106009217	5.73565145658983	6.31975110315307	6.09850323011855
Precorrin 5	6.02696222919911	5.72050909152802	5.57757078250152	5.29485283163047
Thiopental	5.03721480065748	4.91545995647002	4.92744224123751	5.26503413894297
Tolazoline	7.63689794451336	8.01492901654901	5.62376793469376	6.04385419359809
cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate	4.86833600032369	4.79634136074917	5.61933752286897	4.18073170608245
2-Amino-3-carboxymuconate semialdehyde	3.59940784336459	3.71848400561007	4.80429651540965	2.13563335408382
D-threo-3-Methylmalate	6.07465226304268	6.18996883615381	7.16893867727133	6.8221855631797
Starch	0.596435355292164	0.609184276400498	0.708118416463343	1.20965414861954
(9Z)-Hexadecenoic acid	5.78394748759682	5.46704318415659	5.5269219436924	5.49387308475989
Alditol 6-phosphate	5.99392190484744	5.80361409419152	5.37979774484312	6.55531287985917
beta-D-Galactose	4.5502505691402	4.34049582315612	4.10667818122657	6.31099979468805
Chlorophyllide	2.76571366933623	3.23028090802032	3.22803371416406	5.03293941653352
Cefaloglycin	4.21001079337225	4.2581049794386	5.15481968852433	2.09044245010467
Cystine	8.09966068447261	8.31616461775358	6.57735906716242	9.37396535495096
Umbelliferose	3.51297104040267	3.60375477876654	3.5538587450926	3.810317390479
Orotate	0.336575764540854	0.0973594533821155	0.0771102736021188	-0.833906503108889
3alpha-Hydroxysteroid	6.62449088441843	6.46727812107858	5.65395296809865	7.1581950817597
2-Hydroxy-4-methoxybenzophenone	3.9973786855973	3.69253756209553	4.40127898634091	1.51180321370581
GTP-gamma-S	3.97822686809529	3.99940514267119	3.80141292870344	2.97928477128561
Delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside	2.56927191768998	2.97624913829484	2.48484418849212	2.37620131071593
(S)-N-Methylcoclaurine	4.95488274330556	4.8272065830803	5.91710055812453	4.90439234178017
Lipoylprotein	6.40247860085941	6.34861296295175	7.84228132034616	7.25248801115269
beta-Zeacarotene	3.8250359488204	3.62746157538905	2.94806638306292	2.8151942274523
NA	3.78654411716242	3.82165250623472	3.84387324590632	3.11908564554851
Cobalt-precorrin 5B	7.19328043000059	6.76751727320281	7.41361205149298	6.11268536553344
UDP-6-sulfoquinovose	4.50498064583941	4.78944085386029	4.32023850982636	5.87151413559178
Chrysanthemin	4.68019657335351	4.66500029473966	4.76097535233829	4.10389555941263
Lipoxin B4	3.74844349852985	2.8210656692315	4.65972991634442	2.64536146128189
Quercimeritrin	6.80086927120048	6.57317421471739	6.38049482033886	6.87276050385006
GDP-L-galactose	3.01161274146755	2.56952833935081	2.65397719451308	2.95037897748789
Norspermidine	6.69850077176072	6.83668814023335	6.01658054485653	7.51266937801041
Mandelonitrile	6.61140457795287	7.21761229132321	5.2225037518534	7.20157027403051
Coenzyme F420	4.06479812801756	4.04280881191892	4.68272256010283	3.28522745453843
Dicyclomine	6.69684062744669	6.50574539126059	6.66638656468486	8.24785263979175
Diethyl sulfide	6.97353972719204	7.57400532217386	6.49760913850925	7.56549722998142
Orcinol	6.15124057703872	6.09735615076948	5.94198888925393	5.10510764667098
4-Hydroxy-2-quinolinecarboxylic acid	9.04968409083634	9.52477772746646	9.56089096655189	9.51419410818577
N-Acetyl-D-glucosaminyl-poly(ribitol phosphate)	1.07529361754992	0.863033833788219	2.1184981317765	1.75410821481123
Glycylpeptide	2.67015813872483	2.4960781705647	3.63011180018304	1.09058180410448
Salicin	2.24696157253833	2.18324990206171	2.69981605662119	1.95640754402925
Perindopril erbumine	5.33535986893953	5.91378095296463	5.20463219203309	6.71662804982785
3'-Deoxydihydrostreptomycin 3''-phosphate	8.16925815831943	8.56908982250276	7.97784790925213	7.44780104345978
Propane-1-thiol	8.3557779059525	8.47435602995199	8.43176561584601	9.82292103658413
Baicalein	5.97659339678991	6.66998801547684	6.36053585482517	5.92163446819535
trans-3-Hydroxy-L-proline	6.75734652512065	6.36545929761556	7.3383127998968	6.44271206348794
5-Deoxy-D-glucuronate	4.71025025194024	4.49738470499383	4.62437053550544	5.01815731844248
Mesitylene	5.93794352014842	6.14149517475405	3.43942993724775	7.80642301375944
Acyl-carrier protein	5.75247095425897	5.71503923561485	6.42278356878523	5.54786553682821
Ternatin C5	3.47791944988704	3.56944309180486	3.80218025975874	3.90632694731801
L-Bornesitol	4.41341013249827	4.1619177242667	4.30598940014882	4.70821417757516
2,3-Dinor-8-iso prostaglandin F1alpha	4.73031747118496	4.63222714385764	4.47899339558265	2.5024592171997
Penicillin V	7.78769163234604	7.91620221144558	5.98354589324468	8.58904040759408
Mirtazapine	2.92602262060342	3.73258960606635	3.19569387257409	2.86106491085407
Tetrangulol	0.771329704392683	0.862789954697807	0.281381726019798	-0.699487435751431
Tubulosine	6.5365564364088	6.5771519974149	7.18764678210975	6.10693577326028
N4-(Acetyl-beta-D-glucosaminyl)asparagine	3.36767875849303	3.8362695106222	2.58210695568194	4.83716619462366
beta,gamma-Methylene ATP	4.12778615367885	4.71443026369029	2.58651172305497	4.73200123248811
(S)-4-Amino-5-oxopentanoate	6.80941006256562	6.62907779657494	7.08610052297954	7.51250391808961
Ester	3.47382747090337	3.12058876651621	2.25378382159772	3.95056748566175
6-Hydroxyluteolin	4.31786604072439	4.76960014249198	4.08141192617221	6.37353534522421
Cuscohygrine	8.00484906846917	8.03480825924004	8.70128449801137	6.82107625930208
Aspartame	6.0566154246328	6.23669452783636	5.42841921410801	6.72270818944518
2-Arylpropionate	6.08438271092862	6.02015704701643	7.53862978237294	6.03783303484655
(2Z,6E)-Farnesol	4.72665328856425	5.065330534612	3.19237704041503	4.3579462254371
alpha-D-Xylose 1-phosphate	2.72653229339454	2.7165556013174	1.83479655824155	2.5689994431095
2-Methylpropanoyl phosphate	2.00674569128841	2.17039130984241	0.890312913849868	2.56464524561849
Eugenol	4.55322871288681	4.49505908108499	4.15503202956375	4.89873413676648
N6'-Acetylkanamycin-B	9.00343845554575	9.23068290122977	8.42736223870094	8.22099492023812
Anisole	5.44340763242724	5.3888919526666	6.13325199234818	5.87321423973105
beta-Alanine	5.32874581849278	5.35060300109698	6.84815933490313	3.4175560073298
7-Hydroxy-6-methyl-8-ribityl lumazine	5.66524721770002	5.88547506082973	7.56432111176454	6.46842024379237
D-Sorbitol	4.22958400181714	4.40409878935038	3.76439715998931	4.15868226217088
Tropate	2.20249194688421	1.71296954528404	2.91306990043208	2.27687524565633
N-Acetyl-D-tryptophan	10.3514815917036	10.2600463626322	7.68991112412552	8.27074335157461
Ceramide 1-phosphate	4.15262782263603	4.66877432828934	4.53123182434029	3.12261154471408
5beta-Pregnane-3,20-dione	4.40279697613387	3.67178922376615	3.50760239261719	3.00961175587208
Cefepime	1.41531654629405	1.76468156041762	1.73971788313166	1.24951131460041
Phaseollidin	4.5039835498638	3.96381678558481	4.91145837358221	5.08009619732277
3,6-Anhydrogalactose	4.50539216325079	4.42902860743222	3.17378370238166	3.33242821778598
Ribitol	4.48897924294731	4.28243346289497	5.63224339041923	4.65772042299624
Methotrimeprazine	1.42612379981486	0.770078467859031	3.06256573082754	0.727386240621915
Amsacrine	8.56932563204952	8.4001616897923	8.99415518541823	8.41864930515296
Isomaltotriose	8.52717269549177	8.77899964843857	10.3590293662237	6.22240621039206
Icosanoic acid	6.37920044386819	6.43953577764649	7.52710292603634	4.99852189671934
trans-Tetradec-2-enoyl-CoA	2.79851871115216	2.59537657053946	4.97008926928689	5.01308207179999
L-Octanoylcarnitine	6.42901871379562	6.23966159571618	7.09811123266893	7.56225759941412
dTDP-4-dehydro-beta-L-rhamnose	4.50705936613196	4.17347395893338	3.66864968746473	4.84049276987382
Carbamate	4.36042766814559	4.52352313053777	4.11385189576202	5.44188865855677
Adonitoxin	7.7252885859094	7.16481691362083	8.51921169034254	6.68601498507022
Palmitoyl-CoA	2.54423482003464	2.72569925675867	2.63921483729532	2.54490241012212
Maleimide	3.97756153449905	3.54984131781785	4.55152480709955	4.35343108963443
Bacteriochlorophylls	3.53761000187007	3.61860254511289	4.09367594222883	2.78101407557716
Betanidin	5.03950401375358	5.28888444356936	3.41944317746444	7.31028493958583
2-(Hydroxymethyl)-4-oxobutanoate	1.85427217058002	1.8233127117737	2.27263311162399	2.8563204415425
2-Hydroxy-3-oxoadipate	3.59333346034342	3.67824143067441	2.99735296475982	4.02071208825196
2-Fluorobenzoyl-CoA	6.43186417781533	5.507898852701	5.71915493033053	5.29474686359655
NA	5.93042981284622	5.56432081819334	4.20280126138185	5.15245055197994
Nitrogen mustard	3.05219538719142	2.42004761372383	3.53706497957999	2.37250088781236
Hydroxylamine	6.11843546093667	6.379998216006	6.73254473357401	6.09804547136584
4-Hydroxyphenylacetyl-CoA	0.134720509188668	-0.0428920874572326	0.542270449525128	0.102624228738612
XDP	4.31903014659571	3.90697236790504	3.15118951374096	2.65928103345514
Secondary amine	6.42606638970047	6.65716290166655	7.75641712227146	6.43203156589942
(1S,2R,4R)-Neoiso-dihydrocarveol	3.68192522702174	3.78690473480416	4.88808734373146	2.81771544960198
Ricinine	4.92719475486703	4.76961481310477	4.9451083142514	3.26726254137013
16-Dehydroprogesterone	1.81342739694619	1.79277719461997	1.45516765175562	2.31403552754147
Gibberellin A1	6.69558559449554	7.15169877383496	5.55914059483341	7.03544073947102
Melatonin	1.29922230267877	0.984569685852033	0.0846120397332484	0.0946267454139084
Cacodylate	4.35269873661937	4.59327355903102	4.74093349232881	4.08403452468186
1-Carboxyvinyl carboxyphosphonate	4.48950377499366	4.83950120089913	6.18412555153979	4.5751846455597
12(R)-HPETE	5.1218424546135	5.30453293094558	4.48898491126426	4.92957557458467
D-Arabinonate	3.35301674196224	3.23416308780328	2.98666129445937	4.5407639446992
Nickel	8.65946096967207	8.62716460049594	7.7400781548028	9.29197683680612
Purpurin	2.140167568437	2.36407060860326	3.4791592077345	3.76399465632849
alpha-Amino acid ester	5.50827428600917	5.70768210875744	5.91719167192105	2.44838159060677
2-Deoxy-scyllo-inosose	-0.879547390671965	-0.907938502253549	-1.46785795338155	0.924566950023579
Pregnenolone	5.00483161788695	4.88952897107491	4.59843192316672	5.36940790396205
Methyloxaloacetate	6.01933114252387	5.67227152869691	7.48879113559783	2.35516106916627
Dihydroneopterin phosphate	2.83055999777208	2.23040177665117	4.87215322860055	1.6365629125746
D-Glucosamine	6.40966595375513	6.4044539451322	5.93631005312597	7.84963822793609
2,5-Dihydroxypyridine	5.66195269998842	5.63074523677497	5.44590152221721	5.4404559256778
NA	6.95265494595274	6.99391585597266	8.81905890551216	6.32792027352083
UDP-sugar	3.31332023920253	3.67549166907658	3.58760922348585	2.61991166274137
alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D-galactosaminyl-R	3.05884019027417	2.89295541632134	4.44160126433186	3.57070637578762
N-Monomethyl-2-aminoethylphosphonate	1.45693730271414	0.926673876915537	1.69350692180205	1.73714064624806
D-Galacturonate	4.3550593167081	4.85741217767792	5.40458119642272	6.17076691470069
Lucenin-2	2.322398515291	2.60927443373046	3.44303965757532	1.1125243589318
Dextran	6.37631205629211	6.91697711384982	5.45341186647109	8.40733483433467
Naringenin 7-O-beta-D-glucoside	5.14256130450116	4.89483880212314	5.1365599068511	2.11000930884962
alpha-Carotene	9.37950471855836	9.58829361191376	7.86015282883424	9.19602238197849
L-Cystine	2.68458480139704	3.17866754442222	2.62064294443007	6.04117868523874
Apocynin	7.36337612818467	7.97741735146022	5.90591727002413	8.42267091106347
Inosine	3.94526327678364	4.54297357313448	3.27338565924753	4.82677916507517
Ferricytochrome c	2.08674397737849	1.57540103509707	2.87004518117541	3.47876545848187
6beta-Hydroxy-17beta-estradiol	6.14593474098633	5.58722052487464	5.73689202120866	5.33271182173167
1,2,3-Trihydroxybenzene	2.13324459065559	1.33775504034463	4.73399226465655	1.9553434854047
Nanafrocin	2.889629962947	2.26587540421072	2.53727443327432	1.57479925816504
Leukotriene A4	3.5337762451561	3.35888605541147	3.91198331472597	3.07958827171691
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate	5.4218145285026	6.08166031840634	5.22452041797491	7.26012519916828
4-Methoxybenzoate	3.00215854587798	3.59269460606148	3.4503916309905	6.13658277072633
NA	7.15570064641125	7.07580533111969	8.3125980020602	6.32351416080356
Bismuth subsalicylate	2.60205123498425	2.36323661528344	2.02202109618993	3.89703235398205
(2,3-Dihydroxybenzoyl)adenylate	5.43327407036942	5.67770431081812	4.24044537537163	5.69959957958507
2-Hydroxy-6-ketononatrienedioate	5.28617405957785	5.39925780203393	5.33401335384915	5.33585907767075
N-Acetyl-D-galactosaminyl-N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide	2.86849981789404	2.28038278284479	4.3379711324585	1.79355260693617
N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R	4.14275317859644	3.38728416739982	4.67749150345082	3.61486739208061
O-Alkylglycerone phosphate	3.68764104645731	3.41822923886488	2.33127341921349	4.11145165903408
Levonorgestrel	6.91878865371523	6.54484948543019	5.48511876473176	5.86041558325372
2-Hydroxyethylenedicarboxylate	8.11210527220444	7.74496160806468	7.20642799093806	5.99295098132222
Melezitose	2.91840713242351	2.80239864345009	3.34976938518686	2.02760173333065
Testosterone enanthate	6.86114481708049	6.51605471908572	9.00605675743202	6.35902730000009
Abscisic aldehyde	4.84910813797562	4.13669195237485	3.82861838297177	3.55709631389223
(2S)-2-Isopropyl-3-oxosuccinate	1.06560930189808	1.08333819554913	1.38513542342335	0.898379941439139
Ambenonium	3.48819271470961	2.74750766960499	5.21436398319616	1.77600468114223
Kaempferide	5.92229832101352	6.36128463474354	4.44094608986574	7.93325751902956
Primary alcohol	5.29021326209574	4.84213840983876	7.03623028673451	4.10137261798365
gamma-Glutamyl-beta-aminopropiononitrile	0.115377357837154	0.397553055478549	-0.192180595366999	-0.311365831499547
3-Methoxy-4-hydroxymandelate	6.16063737090315	6.10370212115645	7.38367978344379	5.37991208008599
Carfecillin	6.31010399697349	5.85074290706054	7.85838865795004	5.66658706268088
Xanthine	4.39098232548116	3.87767452520857	3.83452039186502	3.34455904798682
Doxycycline	3.58486353476541	3.68553440664385	3.48881798833663	4.00281015845364
Propane-1,2-diol	8.94314402895646	9.43717761618961	8.8731681704614	8.49123760758201
2,5-Dichloroaniline	4.8200026387045	5.5001058626797	4.12654971109274	4.4827175785488
5alpha-Cholesta-7,24-dien-3beta-ol	4.97196549613615	4.7925863746187	3.8670935933425	3.88735601455546
GMP	2.75308612577969	2.58252486718169	2.5632439825846	1.34389772413075
Deaminohydroxyblasticidin S	2.31173975324759	2.44698477836743	2.67374169664836	4.1307425501296
2,4-Xylidine	1.95368845787582	2.07078672742425	0.16798973030036	0.931794712186264
Toluene diisocyanates	4.15606357923565	3.94274639012482	4.62220958254673	2.37596662456142
dGTP	7.72184892816196	8.09556020565322	9.66193955307843	7.71205638352967
8-Oxocoformycin	8.50758969066974	8.36412189115987	7.98341475785157	9.13374691100579
EPN	8.13672946870558	8.29036231058859	8.46726480707862	8.46204775685785
Tetrahydroxypteridine	7.5935111398955	6.63667229161931	7.56515076060431	6.58575266204727
alpha-L-Rhamnoside	4.52480749711278	4.57000822471615	5.47783623012579	4.08835536479694
Neohesperidin	2.55169972863859	2.54326680093693	3.14527353855108	3.61793207271588
Isoorientin 2''-O-rhamnoside	4.34437463971986	4.63928841810313	3.09298162101216	5.990736294369
(2,1-beta-D-Fructosyl)n	0.1750994474555	0.749896951142496	2.58661707965152	1.17380870701609
Ochratoxin A	4.37241425311322	3.55971581823807	3.90531244856071	3.64900350878418
Genistein 7-O-beta-D-glucoside	8.31975740929143	8.7789075132257	9.20857619696175	8.19556376460671
(+/-)-6-Hydroxy-3-oxo-alpha-ionone	5.26190620121503	5.04539312475889	5.12555307309245	4.02244603626309
L-Tryptophanamide	7.19177736537917	7.64763007646066	6.60130779021103	5.96108552507249
2,6-Dimethoxyphenol	5.97868191388783	6.91045629460486	4.71468226625805	5.57762242228472
beta-D-Mannosyl-R	3.44217940910269	4.0465790504131	3.93574846040397	4.93269056783569
Hepoxilin A3	8.4871187058587	8.84356735039006	9.33212329044509	8.73020841035345
Brimonidine	4.84322542933787	5.30574551300088	4.59699265779148	5.44663086071439
Sphingosine 1-phosphate	3.0488924149549	2.95129757163617	2.35290765953976	5.80342209538842
7-Dehydrodesmosterol	5.14131964947714	4.32620677824315	6.65227871743926	4.53251264352645
dTDP-L-dihydrostreptose	1.96280094235361	2.0539535961568	1.761460746297	2.15074369930591
Potassium sulfate	6.72755806558264	6.00784765306015	6.65165152791054	4.05490261709274
Rivastigmine	6.00313677072874	6.18023209235792	6.27228747844669	4.74114608329587
Luteolin 7-O-glucuronide	4.29043734070603	4.01374276024867	2.54287761640704	2.49356461061455
NA	4.02314222481762	4.83674317891094	2.39373997782969	6.20834655659377
L-Selenomethionine	6.8725878945854	6.329444153063	6.13217716981494	6.16371408249199
Tetracenomycin D3	2.87518322715572	3.1205640542294	1.32119325009551	3.48052623855559
N6-Acyl-L-lysine	3.03235825659122	2.35666908369744	2.74273229921097	1.89382715372163
Hydnocarpic acid	5.84849575404016	5.85695999594319	4.93070219954642	4.58724699733741
Epigallocatechin 3-gallate	4.09737303889473	4.06045922938123	5.50174815933574	5.00536682331647
(S)-1,2-Epoxypropane	6.8501695934478	7.02691829985286	6.86557102236287	8.05494402893306
Ubiquinone	4.60275838037537	4.27535033584897	4.52124465786224	5.13568291574589
p-Xylene	7.38970203380079	7.46308308981593	6.82600369697945	7.84644922345648
Calcium sulfate	5.9910894103603	6.82179560875793	6.75157894881385	7.28902912206217
(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide	0.509694851814055	-0.214797961609587	0.744081549676231	-0.575760362933817
HC-toxin	2.32925727916356	2.07020128835528	2.24833237064906	1.14746831403849
UDP-apiose	7.56555041235539	8.06177619099421	6.10576951497723	7.33401549100777
Neuraminic acid	6.38159180834742	6.61883523051688	4.21506187388745	6.93574461052858
Oxalosuccinate	3.06587466428338	3.74726637710676	2.54986941729558	2.60315725916344
2-Amino-3-oxo-4-phosphonooxybutyrate	2.30841262995978	2.44312176129924	2.89603369409082	2.15802605781052
NA	7.06733077863146	6.69155129358969	5.7486332581946	6.47209790381354
Bromocriptine	3.37644708067389	3.23572581281524	3.5947128743327	3.56814283839195
5-Hydroxy-L-tryptophan	8.60345095723635	8.45256460386569	9.69590361084409	7.26033556044846
Methane	8.54308392075881	9.04843787843489	7.18639980556236	7.71960327169717
5-Pentadecylresorcinol	2.09061726039522	2.19090934669752	1.81725626160341	3.78448084767988
Pantothenate	3.30869137484873	3.17211619928564	4.43702259566431	2.80050489832438
Physcion 8-gentiobioside	2.49904068135164	3.20516416971682	2.19346163080956	3.18019630529352
Dihydropteroate	6.33457613580835	5.58145002974882	5.86821345917134	6.3535139944461
Polygalacturonide	2.41846062472474	2.19561459006806	0.810220631194177	3.67838417664604
(2-Naphthyl)methanol	0.929992923062188	0.548024166584703	1.34508435436737	0.0689348000325206
(R)-2-Hydroxyglutarate	9.04269398898503	9.94827040493205	8.14835931121071	9.8132312060108
(R)-4-Hydroxymandelate	7.01194697522434	6.87455227131639	9.03438799076484	6.86091476891606
Indole-3-acetyl-myo-inositol	6.63424720245	7.18641471543762	6.03333502908043	5.79738377293443
UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose	3.67202343284551	3.71282491970466	2.44838085651157	3.53263196591876
Thiosulfate	4.97743753749921	4.97048197944227	4.75761170623798	4.5837267097411
Ubiquinol	6.23935451241959	5.92023122055568	4.03693359846042	6.55990857427863
Clotrimazole	2.43752251607159	2.15204753757438	2.6257818415946	1.49453818089871
2''-Nucleotidylgentamicin	4.7514773472479	4.76638808714427	5.15338286383001	3.81853738906707
Cadmium	5.35148330900354	5.63557650725061	6.16129787001718	4.6408322244668
Diacetyl	8.38554758894543	8.03349608059949	8.11718856452593	7.33619657038808
D-Threose 4-phosphate	6.28426543441387	6.04076938428981	6.66331985306412	4.65819854545393
Prostaglandin H2	7.56446606469842	8.06890996969124	6.72130867733225	7.85955093587645
(S)-Malate	5.28109394709477	5.32806311930461	6.30328305688322	4.79988240054233
Dermatan	2.77499463363886	2.99448027266377	1.54859449959547	2.67446624320066
8,9-EET	4.3206460560762	4.23477031582938	4.17591595038171	3.08829533230535
6-Hydroxycyclohex-1-ene-1-carbonyl-CoA	1.67047072147505	1.17950502293919	1.86441126664732	0.736220470568093
Perphenazine maleate	6.85770352344054	7.20965902640165	7.06305229836428	8.06107126523485
Nucleoside phosphate	7.83365366943156	7.62399169271513	7.85263733720234	8.61203434926365
Ruthenium red	4.87455844474597	4.42723318605626	5.55611381957073	4.66619194878213
N-Acetyl-beta-D-galactosamine	3.03819532780426	3.37604183715158	3.53889188502367	5.04576538138803
Pinidine	7.17430050247401	6.26893861298046	5.24316409179728	4.39814844298733
3-Chlorocatechol	5.27865405312137	5.5097723471361	3.78332250016062	4.74093536210234
Peptide diphthine	4.22745580465243	4.19570598765745	4.92512107763526	4.02665506044989
NA	7.24717084636003	7.47948488126977	8.18142971496072	9.03149229577962
3-Hydroxy-3-methylglutarate	3.48030868528481	3.62634435809424	5.40536619326694	4.51709965709246
4-Sulfolactone	7.29791820645807	7.92720629964018	9.35034951310561	7.34693128368136
5,6-DHET	3.3150474821265	3.33873188256393	3.93796817763033	3.07147578068505
2-Hydroxyestradiol	5.78282668078554	5.8240376566163	5.84638261770585	6.56759448050759
Butylhydroxytoluene	6.78275448463728	6.53871573614146	6.92104115751146	6.93639622734305
L-Asparaginyl-tRNA(Asn)	2.32948257489135	2.16502077289432	3.81538876152377	1.04837642925548
9(S)-HPETE	5.79624695566987	5.66899129856069	6.758682668703	6.95635267196679
3-Oxoadipate	4.77682639410235	5.12077104449848	5.06838682768807	6.00921265008467
2-Oxo-3-hydroxy-4-phosphobutanoate	6.35148783328457	6.73600914725303	7.80726423703697	6.17023741976328
beta-Selinene	3.42280412924157	3.90830719895363	3.9403601444358	4.11362748975556
N-Acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R	4.82602733188501	5.32302487932776	3.56931983311934	5.28316822645649
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate	7.76456801551158	7.98871138662767	9.14339014299428	9.6796581161139
3,4-Dihydroxymandelaldehyde	5.33698032761605	5.51206308803906	4.56770080706231	5.25426073929036
3-aci-Nitropropanoate	6.64638189655024	6.60258943538249	7.05348002863935	7.89114378133975
2-Dehydro-3-deoxy-D-galactonate	4.55821080476712	4.57252355552883	5.08454461673694	4.07760321830902
CO2	2.94121669057058	3.71288605824762	3.34006508592937	4.2224666968409
o-Benzoquinone	4.97814861830574	5.46423682233252	5.12539183229975	4.23824325069036
Ectoine	2.55001768911845	2.92823309800087	0.923771511200804	3.93709645429812
2-Amino-2-methylpropanoate	-0.192222776899942	-0.108268516687595	0.436303179256943	1.28316611593487
N-Glycoloyl-neuraminate	7.33824518398297	7.90460505797399	8.03936392406348	6.99488391143044
Bupropion	2.82618236604514	3.06998492706838	2.88861991129924	2.57266945134891
(S)-Norreticuline	1.34783397470717	1.62454229355546	0.999452740498736	2.43945945764682
Heme	6.99056361458513	6.40862422761467	7.14962481952281	6.60209955920681
Tetralin	4.97627643713852	5.02581677634633	4.08936495751099	4.9107236156522
trans-3-Chloro-2-propene-1-ol	3.80074321049678	3.15445403373875	2.73999797177687	3.21079274723143
2-Ketospirilloxanthin	4.64410402679579	4.98788306876123	4.48970273585138	6.81334122378052
Aminoacyl-tRNA	4.1480373163954	4.72214977308566	4.09153966542444	5.21310187602556
Pregnan-21-al	6.99331755291014	6.54312454302262	7.71818337253314	5.42427413181921
5,6-Dihydroxyindole	6.45532141700306	7.07094628895284	5.52027909284371	5.8694439727563
1-Hydroxy-1,2-dihydrolycopene	1.54673880827299	1.69667546158289	3.51430886350567	2.08531380088786
Temoporfin	5.7067969912835	5.75669563473527	7.03904397579876	6.28257415667667
Succinyl-CoA	6.45362733179911	6.06021409319551	5.56158272271762	5.80191722692457
15,16-Dihydrobiliverdin	6.33652195195341	6.729979694795	5.88652074878488	8.1413667355431
Tetracenomycin A2	0.151365381431574	-0.363510112581064	0.946270532363505	-0.637907260450582
8-Br-cGMP	4.52928514996945	4.74968851859816	5.95976943755863	3.12284104686663
6-Methylsalicylate	8.95926664183592	8.32472443163657	9.0967895664915	7.85179807882992
Polymyxin B	6.59358907727906	5.77552939392276	6.18159859872308	6.69250931562875
2-Methylmaleate	1.58144763870827	2.22659843000509	-0.19427575736772	3.84926624163358
Methylarsonate	1.67266257623313	1.59254907897242	0.852836636812756	2.89202288683455
2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate	5.9822191046311	6.08804610542865	5.8874021305615	7.93665011689696
Nitrilotriacetic acid	4.65188902885543	4.36738405024261	3.29322567725701	3.702098071728
GA1	6.92258112775497	6.90871702042727	7.79006057039624	6.53869606857074
Kanamycin A	5.58765332335461	5.25049071362226	5.50621374767207	6.69947392353499
Triethylenemelamine	5.16199872701834	4.82614365925563	5.52094778924367	7.14652406423085
alpha-D-Arabinoside	5.36732368559856	5.4714126196506	4.66009289036163	6.0622990515124
N5-Methyl-L-glutamine	5.33251007078266	5.11231439796988	5.34129243935428	5.7834165658604
Chlorogenate	2.46080186757149	1.96402576291017	3.89769053490443	1.62032282017668
Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)	9.69898664123891	10.2205465166284	7.86004111931303	9.46206676005229
Econazole	2.17598918514933	2.12085199697722	1.41826765850047	2.95033680406008
Trimethylamine	4.96607701443552	5.41941625030041	3.31328590312743	6.30638320057649
3-O-Methylquercetin	3.91136129475667	4.33292745264845	3.2046469808686	4.01630105448955
Ethyl (R)-3-hydroxyhexanoate	8.60022466671082	8.83693661238161	7.90164194913198	8.915606191313
Hetacillin potassium	7.02288035235846	6.84205614664699	8.17241989886384	6.79852452595772
trans-2,3-Dihydroxycinnamate	3.87256688818674	4.23185428256321	3.16983583040677	6.10899189047526
Thiamphenicol	5.41084159075005	5.61555057852721	5.18562591979032	5.82601287018009
Cytosine	7.33092390039749	8.02855653511835	7.46957956866148	8.32835318764991
(7R)-7-(4-Carboxybutanamido)cephalosporanate	9.4726456790138	10.0410731299959	10.2759363469858	10.3794682868893
L-Hyoscyamine	5.6045301523377	6.09562001028126	7.7513396817038	4.66595893567901
1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide	2.91498679553794	3.06120355506297	2.19678765831409	2.08384903203677
Epiandrosterone	3.03291537300838	2.06482482701933	4.26085962401075	0.856936125364121
Isonicotineamide	9.01143716086837	8.15897205854859	8.42216710297765	9.12449137723495
N-Acetylornithine	0.858857032285037	0.165668939372386	0.702689810449704	0.930419231500441
Oligosaccharide	11.1114847377637	11.4189962740319	11.7586308751271	13.7089617528909
NA	4.4772988118254	4.30605531081111	2.65087636874953	3.15166368364197
3,5-Dichlorobiphenyl	4.09121348177256	4.53716144814866	2.72106552434357	4.96038047309689
Hydrocortisone caproate	5.3151211109279	4.80071664498383	5.81436783407858	4.1594059319504
3-(Carboxycarbonylamino)-L-alanine	6.86677745573051	6.58785408506315	6.84949464423218	6.27607500321802
Eprosartan	5.60565655166871	5.74974765843486	5.09646827007651	6.54727899010967
Irbesartan	1.08769955505504	0.36830071250601	0.672350724809539	0.696630460091682
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde	5.70707341893873	6.100033139972	4.53134199213975	6.49446465412926
Hydroxyproline	5.90084902748485	6.38685174910528	6.49627606238762	5.68679730404991
2-Dehydro-L-idonate	6.319101741069	6.33273429783951	6.74784240577828	6.35273474033656
Glyphosine	2.93715854478523	3.14133167135789	2.25346082475871	3.01395933992914
2,3-Dimethylmaleate	0.25795423727704	0.149079820445686	-0.0914128606859768	0.281040628580073
Algestone	4.35084738435096	4.13701721506582	3.6473231427084	3.40615237601131
Thiamin triphosphate	3.11140249818052	3.52285620016201	3.67403598679635	4.42212439061859
Rosmarinate	3.4682200031138	3.90371884802992	3.21351123057641	5.13130887044418
1D-myo-Inositol 1,3,4,5-tetrakisphosphate	3.09244146656016	3.81805481399954	2.77714231671043	3.72450778584947
Dibenzo-p-dioxin	4.20399110029096	3.97451791955492	4.18886885945457	4.0765975438406
D-Glucose 1-phosphate	4.37756587415279	4.105640129844	4.00449787450493	2.29912745769464
Oleandomycin	6.59218542647967	6.53696641587041	6.88532677340742	5.5658625509936
Butein	6.97285668775156	7.61173026627222	6.83188742904752	5.69789013662362
Gentamicin C2	3.41093667516515	3.81227039223603	4.19157971567806	3.07486717056015
e-	4.38236405696958	4.45793972135351	5.4696524707958	4.3689037246391
Norgestrel	5.72288953205118	6.10877357097442	6.31723432209351	5.2215284712317
Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside	7.79758220967603	8.32901500960884	8.1615309129398	7.8972936464851
(3S)-3-Isopropenyl-6-oxoheptanoate	4.8878591607152	4.98689818430906	4.69651878017225	5.90700506103313
Diisononyl phthalate	1.60225301689178	1.69411565487123	1.57610578762741	2.71288010631856
Fosinopril	5.4637050902826	5.5427530202554	5.78578763568663	7.00052843454332
(R)-(-)-alpha-Phellandrene	4.76181865805889	4.96151779881898	5.2209743816907	3.67164698136947
Prostaglandin D1	8.54498570692086	8.04490229977899	8.4425761893561	8.20781280125735
Myristoleic acid	5.68684433088721	5.91931459394871	4.86115756611362	4.83596229996284
9alpha-Hydroxyandrosta-1,4-diene-3,17-dione	3.75390043529054	4.10772232848594	3.42374672648834	3.42353014990437
Guanadrel	4.12095541234295	4.18809358105169	5.22883862541357	2.85125381478681
N-Benzoyl-4-hydroxyanthranilate	3.98940642090904	3.68418086732977	4.98488672405059	3.7412313615698
Pyrrole-2-carboxylate	5.37207027431495	5.94571240241179	5.73587651694203	6.19475111280817
Xanthotoxin	5.35283559519895	5.41347422387354	5.87648985909901	5.25000883795239
3-Oxopropanoate	6.83169641364956	6.51347235325886	6.80124175149135	9.02454934861895
(1R,2S,4R)-Neo-dihydrocarveol	5.64035345236188	6.36067354610413	6.12225400101658	4.88027499702066
tRNA(Asp)	4.26662540575736	4.14123273258983	6.41782151103166	4.15021906589166
(9Z,12Z,15Z,18Z)-Tetracosatetraenoyl-CoA	3.11877740964053	3.12743841996421	3.02949076420033	2.71580477682685
dIDP	6.26940586283907	5.36600336481005	6.58560072473955	3.1045037616765
L-Methionine sulfoximine	4.87502303534334	4.20392092714073	4.51329628324245	4.14442806348071
Prilocaine	5.36567573538358	5.01059069966811	5.77864017173218	4.84794544231955
all-trans-Nonaprenyl diphosphate	7.20728203684563	7.27658007643474	6.10478541415359	6.9432610915754
3-Acylpyruvate	8.50407123729751	7.24525289812924	7.49097923332599	5.82015035039187
Isoxanthopterin	3.09236707972889	3.10303780860558	1.96574687232932	1.50407966511882
Chinomethionat	8.28816091364057	8.49923229693939	8.43196871706509	7.9552616247853
Salmeterol	3.26653294109816	3.05363390320749	3.5475533038518	3.56803849107137
Molybdenum	5.53270438438953	5.89588970401079	6.01901512354581	5.86830573235581
gamma-Carotene	5.44474098971073	5.37298011550533	4.19058411492339	5.14284905209181
O-beta-D-Xylosylzeatin	4.44618298021534	4.08591231521239	4.15106571318536	4.03258012048928
Artemorin	7.78850608203607	8.41371487925649	7.18280408791963	8.77040456775766
Fe(III)dicitrate	3.68217600044399	3.49454082987226	4.47835816989363	4.92751267971927
Formononetin	6.32106256102658	6.36677113097391	6.74666557241759	6.8687417816045
Dimethylallyl diphosphate	4.9734885997134	4.7177522714613	4.6948418741799	6.73851147748035
Digitoxin	3.13703940253831	3.01039568219791	3.12690718287364	1.72440007047216
5(S)-HETE	7.42937828693276	7.72924498554957	6.90914715727918	6.52220559769215
Phenylacetic acid	0.823319268982336	0.974571173505664	2.90154906875284	-0.420821624389234
D-myo-Inositol 1,3-bisphosphate	3.94769506117476	4.1059477892308	4.42851616971094	3.96662106736611
5-Hydroxy-N-formylkynurenine	1.91719486618548	2.35031019993811	0.977396155187027	1.62109510193352
HBOA	5.38864213980254	5.07072077140946	5.18220660067611	4.82726786956666
2-Amino-5-phosphopentanoic acid	5.52884509888197	5.77127893815927	5.46317554104046	5.7207752641985
L-N2-(2-Carboxyethyl)arginine	2.76252966258051	2.33754268805076	3.65173491492247	3.04134449756714
N-Acetyl-L-glutamate 5-semialdehyde	6.30190591229415	6.70958611611018	5.61639613400424	6.3952791455359
Queuine	2.93419952283599	3.00524359853806	3.80737843251412	3.78592125475446
Cyclic 2,3-bisphospho-D-glycerate	6.31840299883596	5.9060131034952	5.18847278954647	6.79334365894014
Glucagon	5.47565879925543	5.92871968491007	5.82153079044662	5.14296321339263
Isopyridoxal	6.43055189420904	6.4466898750026	6.44170045942321	5.03208749323825
Didanosine	3.1230339216123	3.36179346218429	4.19557498137457	3.49211556938472
Sinigrin	5.19070801935621	4.65886617497173	5.73479465496487	6.5401453246263
NA	4.07436116008731	4.32034508456579	3.21193712073544	5.64713153920614
Methyleugenol	2.06223568781087	2.37185477637849	1.49166350823525	4.60055830047328
Galactitol 1-phosphate	5.30537301104306	5.41111383402565	4.38349078578769	5.87635533400485
N(alpha)-Benzyloxycarbonyl-L-leucine	8.54752522263436	8.17199328394743	10.896024365205	7.4783538078311
Heliosupine	3.7038581329699	4.08471677808814	3.05188482546484	5.27823826959529
1-Amino-1-deoxy-scyllo-inositol	4.60036504866359	3.73708109312264	4.39449238166848	2.03469066345919
ITP	6.37848746595437	6.65905148530195	7.27597513361611	6.77820254460922
CTP	5.07229101967319	5.41844926229351	4.39365517421732	5.17674398743164
4-Sulfobenzyl alcohol	8.88707262450571	9.52507359673633	8.76576981969318	9.05976750200944
m-Xylene	6.47442746757975	6.83874161505117	5.99937973723851	7.79382581773746
6-Aminopenicillanate	9.64266786604407	8.69035498918052	9.71182847444004	8.47833342974882
3-Phospho-D-glycerate	5.69781869258794	5.56043152663461	7.03077949581133	5.11107482428288
delta-12-Prostaglandin J2	2.73216667744817	1.87672294600479	2.71539625936275	1.43453386255833
Biotin amide	5.84267053580865	6.30302648670008	6.50566066779973	5.90317141854476
Indolebutyric acid	3.15088748637163	3.37086218465544	2.97227875475434	4.85689210188418
Flavonol 3-O-D-xylosylgalactoside	2.98587526776133	2.99980585159052	1.47163399612979	2.18418003659259
Methyl methacrylate	4.62105133979278	4.11178333308688	4.49170851753163	5.26338978772665
NA	6.8678334003572	6.69884567756435	7.19934583152561	7.26081833929156
Propanoate	5.68781999915597	5.56759611953041	6.92092001862918	6.5080971443259
17alpha-Hydroxysteroid	6.62804055292711	7.08414737206254	6.48767584625823	7.72117528374068
O-Demethylpuromycin	6.83068200456121	7.15875206630451	7.91918854317273	6.95181394350281
(S)-1-Pyrroline-5-carboxylate	4.65629573915549	4.23107352915666	4.84902688020058	3.48492312258302
L-Pipecolate	0.195537772781875	0.270252166843034	0.980107998582528	1.45539231581036
Nitroglycerin	6.59181370346167	6.40477326797207	6.74752104781635	6.22186838184823
tRNA(Trp)	9.33823173871958	9.75191451878823	10.3174292204165	9.42708391322478
4-Hydroxy-2-oxopentanoate	5.11676699891937	5.00479612535583	6.70927358989003	4.02350651037768
Tolbutamide	2.29017110094463	2.39016940668007	4.15638965924745	1.80058882379461
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid	4.2648984688919	4.25360002030728	4.95659382816382	5.25171307675606
Oxytocin	3.13096484168951	2.26421958503115	4.39766010487267	2.90000057320267
Octadecanoic acid	4.91672155985677	5.23356107777088	5.16455736852402	5.02354175334097
(+)-cis-Isopulegone	6.35222401111328	6.28899818175278	5.88690963643795	4.21282111665924
Alkyl thiol	6.73287229361108	6.70123814235149	6.80870040712392	6.60524343648782
Benzamidine	5.47035004962663	5.89042413995768	5.8958603797686	6.98274236141644
Lupeol	3.13205973344714	3.48362126141018	4.15290771095941	4.03275690105934
Sulfathiazole	6.6265043345632	6.48941122068291	7.24108293304892	7.14268556972386
3-Methylglutaconyl-CoA	7.6966371102601	8.47513558978307	10.0117292073927	8.27058046640884
Norfloxacin	9.50376555186214	9.4129505080696	10.5030487481014	10.7717988891317
1-Naphthylacetic acid	4.01269513106815	4.0895018567522	5.14658077364449	4.18715711786261
3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate	5.94818519830499	6.50256717464576	5.02142462950456	7.39415691649363
Tricholomic acid	7.38738333222818	7.0659693726727	6.88367090134228	8.07270085686807
Molybdopterin	4.76720905695577	4.84541033776471	5.45346518022933	7.13621229829949
NA	6.04971711153696	5.53230247033869	5.61145454827343	5.00264983611415
Oxandrolone	5.42884296255685	5.57855878125146	5.4633011999446	7.18493199983831
Sodium nitroprusside dihydrate	4.73110093092628	4.98441050611784	4.60179864677449	4.26535811097515
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide	5.33701820575007	5.96354805396673	4.5233576979466	5.95435382923685
dTDP-glucose	6.92946553906	6.64242665775481	7.97629095084985	8.13023290914693
Azulene	5.81755782800879	5.41485947333013	5.74432539387697	5.34967232963256
Hexacosan-1-ol	4.06712356965099	4.43052686008959	3.45295291221159	4.3668821872068
FMLP	0.520434048356468	0.603071719321115	-1.24122017660728	1.84789730706139
Dehydroascorbate	3.40987362975033	2.92954756712698	2.82540027318814	2.58012878853115
Calycosin	4.96008976531273	4.43048228879737	5.25004630007589	1.61793840177781
Glycolyl-D-mannosamine	-0.0288502439286251	0.409171467100984	0.00267746868939382	-0.919574341665728
N6,N6,N6-Trimethyl-L-lysine	9.42190406339471	9.26270871618419	9.53704475678633	8.59696386291947
D-(1-Aminoethyl)phosphonate	2.02247554017446	1.54907695302642	1.73502855023149	1.80413782858403
Trichodermin	2.67849624876154	3.36214659733191	3.53023536593294	3.13589730702522
Alkane	7.91547644991146	8.11303300070217	9.99380794675165	9.5782345333142
Biocytin	0.620248102560018	1.2484296878025	0.700279112328824	3.67801002030752
6-Pyruvoyltetrahydropterin	6.47812536225674	5.93727809262044	6.18303593930316	4.47426457196973
Tirofiban	4.31198246291448	4.81866037598653	4.25717057870792	5.42465604471812
N-Isopropylammelide	5.91175348302339	6.16955256137581	4.62462028102231	7.100489346119
1,5-Anhydro-D-fructose	6.75622052508959	6.81120784750506	6.59891914948279	6.61326737999489
L-Lysine 1,6-lactam	3.08307215417535	2.92961128854732	5.61152497343152	2.95133929573719
Morphinone	3.58831030850278	4.37616283443043	4.22164253639321	3.67033637365154
8-Anilino-1-naphthalene sulfonic acid	-0.993898606455557	-0.923581421504841	-0.93604231844275	-1.06908576405159
Taxa-4(5),11(12)-diene	3.07789535191031	3.14631983817795	2.93843844126903	4.19792240421873
Cyfluthrin	5.76037650783341	5.98864432492432	6.61875165170022	4.57166877145273
dTDP-L-mycarose	6.01013517916407	5.4427420115918	4.36649730116734	5.08498266714035
Isoprothiolane	9.05411200759952	8.6606333418233	9.2522820958666	8.98060543230756
Isovitexin 2''-O-beta-D-glucoside	5.12925405747926	4.51701088332049	5.48617196067413	5.51156204196445
Tetrahydropteridine	5.92731729680373	5.93634189192471	4.92030383475672	7.10129880373165
N6-(1,2-Dicarboxyethyl)-AMP	5.14955666538709	5.49912616139224	5.9311881885361	5.7173936177286
Decanoyl-[acp]	4.02632752832912	3.71668853932881	4.48675043100527	4.75422327382485
3-Hydroxybenzyl alcohol	6.49782164172521	6.18642639096697	6.30757669979575	6.94290505029086
Tetracenomycin C	5.92846916177928	6.12021516513462	7.71784894997908	7.22070341572188
beta-D-Glucosylpoly(ribitol phosphate)	5.25884091678695	4.85592330375032	5.76983413978057	4.93486539874239
4-O-Methyl-myo-inositol	3.36907869677943	3.49316781890765	3.56180965379114	6.47757279536877
(7Z,10Z,13Z,16Z,19Z)-Docosapentaenoyl-CoA	4.91969909652915	5.11120628566155	5.20715261111113	4.03207292105615
2-Deoxystreptidine	6.5628339553605	6.50512746126934	7.05879389503023	4.98762649765331
Purine	6.35290549492526	6.13024464942566	6.41284920416529	5.72588303682458
Pyriproxyfen	4.03469494886411	4.91541817070115	1.74527008280542	3.44771032087248
Episterol	3.66177306407298	3.7835242570482	2.89845176402751	1.91800915365449
Coproporphyrinogen I	6.02560264384451	5.78254695024276	5.59368943238678	6.12038065134909
Quinine	7.09781985790699	7.09629730722136	7.16565684814751	7.16958155192562
2-Fluoroaniline	5.24211632620587	5.11965393045777	6.18354429227066	4.36879937505547
Styrene oxide	4.37341422924094	4.40229643883866	4.17721680723119	5.75222793504345
(-)-Isopiperitenone	3.2386585399771	3.00260471356375	1.65438325008017	3.95445908295824
13-Hydroxydocosanoic acid	4.16142621745562	3.57452256137805	4.00819027292212	3.58762617642361
Valine	2.0344966439564	2.17769115946389	2.24963685987473	1.61539115839847
Limonoate	3.60536360119976	4.21575243781813	3.82118863908824	4.68467378981119
18-Hydroxycorticosterone	7.26993017731639	8.28688684610703	7.02657338560099	7.74671730726186
4-Aminobutanoyl-CoA	7.2238636900739	7.70235298829932	7.84253640465742	7.42811867046354
Dihydrostreptomycin	3.25844473278931	3.24424224840579	3.10006936171501	3.50995029419149
Sotalol	5.42146317014569	5.74502075259708	7.04006278289187	4.81360224377958
3-Hydroxy-4-methylanthranilate	5.13879129474892	4.79197523161191	4.23487632196515	4.93033235568272
Gibberellin A8	1.67470229431615	1.68100928205426	1.78847172559876	1.20159314670284
N2-Acetyl-L-lysine	6.62167996035446	6.75552702228148	6.96248494516198	6.90007630328634
Cortisol	1.17530840790584	0.774198800517225	1.83896384725471	2.19521997032353
Cobalt-precorrin 6	2.50649314240992	2.34836351035054	-0.768597035762895	1.4163662324999
Triethanolamine	6.99630889011463	7.14610628651743	6.38561942289543	7.01541375089849
11alpha-Hydroxyprogesterone	3.91825451097148	3.68975514063257	3.38672160787909	5.01566915339732
1,4-alpha-D-Glucooligosaccharide	4.56724841843951	4.86547610716928	5.55568426672507	4.11190021366325
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine	1.75612541431604	2.25399145954701	2.42833620649132	2.8124723586154
(alpha-D-Mannosyl)8-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol	2.09807206920128	2.17505881849892	1.43336444788352	1.9653828881931
Marmesin	5.70181946137564	5.60728797455652	5.81002806368977	7.19160426579376
3-Methylguanine	4.65090614253755	4.07545748338577	6.53241297494546	5.17174289811382
Adenosyl cobyrinate a,c diamide	3.81714305956769	3.83285218623741	4.47626821314918	3.47487408359763
Bis-D-fructose 2',1:2,1'-dianhydride	2.33194547820785	1.65027296136712	1.38721083529454	1.03886367549183
N(gamma)-Acetyldiaminobutyrate	2.80540299761543	2.38462402385402	2.6732510136745	2.77599062804914
Thiocysteine	9.07220721872864	9.07473627214834	8.67971036425353	8.25585130145783
Hydromorphone	4.34702081325035	4.10776508326461	3.2791666478525	5.05902384421687
Liquiritigenin	6.54801042404296	6.27784012862104	5.29064384373176	5.83809158005168
Phloretin	6.57001280135856	6.3279003117155	7.30278840941916	6.83356257007802
3-Oxooctanoyl-CoA	6.52649216069179	6.61586330892539	5.81158350217722	6.43033138626107
Tos-Phe-CH2Cl	5.58961751913007	5.29388295399916	6.20280522216602	6.72555734828598
1-Palmitoylglycerol 3-phosphate	2.49528815165469	2.75223062415662	4.69118655613417	2.89351900448716
2-Iodophenol	2.98099249446068	2.43323210133462	4.03370303180189	2.52537770362016
3-Oxohexobarbital	6.50278238909187	6.76578978756554	5.88345697139564	7.33418194530064
3-Nonaprenyl-4-hydroxybenzoate	2.38329297483448	2.34969756143917	3.14559887327291	3.96669368606127
Tween 80	6.0550801941273	5.54819430794722	4.72861262871543	4.89440463827661
12(R)-HETE	3.93292085284532	3.52605749201297	2.4699782431721	5.07630610200537
Ethyl (R)-3-hydroxybutanoate	4.20324797181272	4.73133093189206	4.98853380272821	5.11825212796264
1,8-Cineole	3.42086109901034	3.12889806747597	3.31188404064619	2.5751024955922
Isoswertisin 2''-rhamnoside	4.53971772745891	3.74142921075537	6.86566724382302	2.28996513404811
2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine	6.7543696833036	6.28342914739671	7.24943145111606	5.82372719944731
Aryl beta-D-glucoside	5.90746635508235	6.48698646589741	4.89774934607868	6.84860316879728
D-Arabinose	4.53507170455317	4.42563617035481	3.71615042859829	2.75671404526723
Perseitol	6.74001104938056	6.72003935340608	6.28529150026707	6.07434354396656
Chlorhexidine	8.31200746829365	8.26174525795468	8.70742102671373	7.1775922164981
Plastoquinol-9	4.98726214217031	4.89950365139333	4.49582397798595	5.05651314997257
alpha-L-Fucosyl-1,2-beta-D-galactoside	5.94097890621552	5.86026738972107	6.2799705011963	6.31167703394969
Fipronil	5.55643729812948	5.7054206640284	4.5549884377032	5.02357807095673
1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene	3.04419411796378	2.92116139700785	4.39281532926355	3.93150721470843
Ornithine	3.1468277157081	3.05077243196764	3.54056380136923	3.0111765811846
2-Oxoglutarate	8.8395409252424	8.77481197849783	9.8299102559328	10.9404761296724
Oxidized ferredoxin	6.76255557555236	6.34180070289645	5.55352204476835	5.29724361155132
NA	6.48416354385295	6.56117141941752	6.78964083616891	6.58560174435207
Emtricitabine	5.29514680809887	5.70348897208932	6.34938190915502	5.89657722933066
Diethyl phthalate	5.97077712998454	5.40813466643241	5.75090479078279	5.07110540979152
2-Hydroxypyridine	5.30371207909196	5.0521914205958	4.05869527135476	8.33037148495663
Alanine	5.08399750817454	5.13901399395937	3.6678921510417	4.69751088548777
Aldose	5.4468446238861	5.81272010347163	5.2289470557976	7.59644093845623
Ribose triphosphate	2.97906982799157	2.6309120088578	3.94932502191103	3.99181322211462
Pentan-2-one	9.80244420394244	9.18517268959214	9.40261843741919	9.39541448572394
Perphenazine	6.60392358054176	6.62283651046982	8.14323215594135	6.57359419508417
CDP-3,6-dideoxy-D-mannose	4.4975840820887	4.32530619145134	5.58469574701546	2.71792847382571
3-Guanidinopropanoate	7.42577874165847	7.07118500408024	8.76757911411921	6.05426024365832
Camphorquinone	3.74548382799024	4.56781185226954	4.84440379552167	1.74037391011353
Quinidine	8.42231701495171	8.43261508679765	9.77877992753941	9.59966875294703
Coenzyme B	4.21125289395448	4.84228058147884	4.0895699828464	5.77156789621428
L-Cysteate	0.35701828709618	0.728747761118577	0.872497576288973	-0.511495944465697
beta-L-Rhamnoside	7.72823839079914	7.69302931084951	7.65893198480202	7.80240271363013
NA	7.26445826545751	7.00300625470545	6.66166521326175	6.31368500961546
L-Glutamate 5-semialdehyde	3.45136736128258	2.91087012014144	1.17889715546399	2.7297977096714
Acetazolamide	2.17925006801283	2.2971079058364	1.99369880039546	1.0955144130057
Glycerone sulfate	1.33094483860671	1.68326019551351	2.38661045053231	1.37476968652695
4-Methylene-L-glutamine	4.46197292413915	5.28753624133755	4.18835008624766	4.28363147392048
Cholesterol ester	1.33214284544067	2.30363934212458	1.23031908503071	1.61785789784322
L-Cladinose	3.37106396245005	4.01193619802754	3.73016392947125	3.23080128405147
Benzylsuccinate	5.32714424475725	4.74969295088999	3.9399944132041	5.18922799264018
Isopentenyl diphosphate	6.71103844410081	6.55023617455954	7.85572579243596	8.01287083716531
6-Carboxyhex-2-enoyl-CoA	3.36007374624052	3.25167752329017	2.93675673091789	2.36636591186774
Mescaline	4.75279448004865	5.93494311580336	6.11453048602766	5.66423053177888
4-Aminobiphenyl	5.50989647208287	5.23716695329369	6.22272295601501	5.89686754361189
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine	8.43785267647465	8.39554658096353	9.49204031334284	8.58697483100517
Neoastilbin	3.08291294494576	2.53993207287833	3.81330241023102	2.48482114677536
N1-Methyl-2-pyridone-5-carboxamide	1.79137947647904	1.84359283648342	1.29519411821026	1.87609054124554
Acetylleucyl-leucyl-norleucinal	1.30878115657839	1.87386240015767	2.20838055699793	4.10826245360872
N-Phosphotaurocyamine	6.11147437057954	5.78959581660004	5.63665241470936	6.10319505397378
8-(1,1-Dimethylallyl)galangin	4.87976161729926	4.73814564939083	6.27593762953801	5.50285026152593
N-Nitrosodimethylamine	6.54417260878625	6.2542271125153	6.68586823924942	6.13672504729158
3,3',4,4',5-Pentachlorobiphenyl	4.71832122568529	5.03750465591789	3.14632316912866	4.28262566351086
1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate	5.78618785102852	5.81082385948993	7.6371727137932	4.94544942503034
D-Allothreonine	5.44843714831889	5.61644338256438	4.6806828992576	5.10231716417296
Sulfoacetaldehyde	5.04708397033716	5.82289988294802	5.22026524377007	5.49292589442767
Enniatin B	3.75407468047042	3.85706897342042	3.7978950495064	5.17717085723174
Etoposide	7.52401876125278	7.62937288933406	6.60914852009383	5.29477883030078
N-Benzoyl-D-arginine-4-nitroanilide	4.18845191444846	5.02478230761896	4.22679370969678	5.04256722850054
Guanosine 3',5'-bis(diphosphate)	6.33352754288496	6.15465066991757	6.35227627758966	7.14729793033059
Hoechst 33342	5.32927830906026	5.28752565659017	4.22113058562972	5.0130911897154
Diacylglyceryl-2-aminoethylphosphonate	8.56304894957434	8.38511775514804	7.54713304008663	7.94042327384657
Tryptamine	6.42242792864776	6.59588647856123	6.28551200250163	5.39505178288003
Selenocystine	4.32461768827526	4.12140627359038	2.66348299332584	3.53709906017738
4-Hydroxyphthalate	4.98170209546529	5.27172907495982	4.40242593640841	3.46817478318284
Adenosine	4.74938158317313	4.92845306719737	4.95244228145519	6.01184240405819
Myoglobin	0.818307806055403	0.288194722445232	0.316908079248901	-0.364565846599872
UDP-glucose	8.39478778964137	8.02706157576807	7.72187784354982	9.49165260504981
D-Histidine	7.12776230897502	6.83905617447324	8.71516170330086	5.82424468210397
3-Hydroxycyclohexanone	3.46676672754946	3.1183907808156	4.15214787548631	4.33618392854167
Corynebactin	5.76401511834076	5.72084673062256	5.71183224752619	4.16145832007418
Acyl phosphate	5.48379180721397	6.1517050787372	7.53974491588547	7.67807245400221
NA	2.73448117789516	2.37176712223578	2.79986297254989	1.6458873691695
14,15-EET	7.97981482730646	7.63577892949363	6.76851830304703	7.92702881916313
N-Ethylmaleimide	4.50350579006207	5.11522982786217	3.71090505522981	4.5649777105742
3,4-Dehydrorhodopin	5.36716741588691	5.23551561433615	8.39108256792642	7.2040876939299
Digitogenin	5.80974201887949	5.54759628732587	5.05211235084092	5.94455955395864
Uridine 2'-phosphate	3.01175106138115	2.53126861486451	5.74776566526796	2.14150901708972
m7G(5')pppm6Am-mRNA	2.82914134086546	2.65841451894598	4.19002842660293	3.90102075999
Dehydrospermidine	4.90291489094056	4.81401004307482	3.84499368761544	4.19488383496078
3,4,6-Trichlorocatechol	6.15217120102441	6.47295900004915	5.55518688870118	7.85507714652914
Calcium glycerophosphate	5.14766106368923	5.19551588083957	6.2683630199499	4.09020266345765
5-Aminopentanamide	6.41189114260444	5.9346933798375	6.65080731291793	5.90704844992991
Anthranilate	5.66996020678271	6.26798503045148	4.39621158630357	5.73564155947155
4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA	6.09077561184923	5.64816600189999	6.41428982829734	3.96221359861164
Fomepizole	2.19418818811746	2.88567404097211	1.18568407147525	0.923874555162698
beta-D-Fructose	6.35410778188776	5.72587878449006	7.07056219262685	5.22947352208901
meso-Tartaric acid	3.42039910771419	3.79337312374086	2.11987995175133	4.15373144852449
Pantethine	4.06854222113181	4.14707016007651	2.98999332235346	7.35273169516436
Leuprolide	4.79029586953042	5.22817556937244	6.74627813015215	2.63508778572928
Glycerone	1.70429782538933	1.73911617482619	1.12778814389349	1.18707724945804
alpha-Santalol	4.80092609605728	5.04504360394899	3.32039784932614	4.1096933813296
Mycothione	4.12028472631359	3.8289175760146	1.62874609954132	2.19299307085001
(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate	3.56297709612307	3.83718799210963	2.27950056880765	4.55780783962788
4-Methylcatechol	3.89080480733017	4.44242472139358	4.67721741225768	3.50524932961432
5-Phosphonooxy-L-lysine	7.49097835350285	7.5988974732887	6.8767372301388	6.32442335552322
Imidazole lactate	2.48215729807779	2.58229407582032	2.98968379951491	3.10698635083836
Cetraxate benzyl ester	4.56923103714395	4.53029886869249	4.14695263739591	5.65727106961499
4-Aminobutyraldehyde	0.0560765797610845	-0.0640992603849985	0.77907065373533	-0.772208710066645
Pyridoxal	3.65166135978786	2.71409397163853	0.749822796530134	3.30490950385699
Lucanthone	3.99740562914017	4.01805985768357	4.57980342071713	2.68260519882562
NA	8.08465157590406	7.05889113370267	8.64044122128699	6.02064125646928
(S)-2-Aminobutanoate	3.07596386952648	2.31565826608755	2.29071503049322	3.48460625536991
Aspulvinone E	3.25564092711719	3.76135153988964	3.14402493322468	3.33929644129553
tRNA(Tyr)	2.20474076419127	2.21419683514201	1.64521661930779	2.41850075150028
Vanillate	5.35961033363281	6.14234399621933	5.20806235413238	6.34362638615806
Flavonoid	7.30818397557467	7.24279054283771	8.14287682579267	7.34739301568563
Cinnamoyl-CoA	2.60293277982702	2.73073518319025	4.40509863184789	3.09841951038578
alpha-Irone	4.14855119705196	3.88127233819791	3.3909759363369	5.92408884273665
NA	7.73261721769501	8.03830186547831	7.68737356456743	8.88935481326925
Dinucleotide	3.63140521068268	3.9698401726826	2.7397066314139	5.17564878886112
4-Hydroxyphenylacetonitrile	6.37102441675255	6.88954080048526	5.25434348721482	7.44068772119094
2-Formylaminobenzaldehyde	5.77900708562747	5.10586660891059	8.0624796107804	4.06585946055056
Difenoxin	2.38920815238939	2.22209303963389	2.63464616494839	1.4557927753778
Quinolin-2,8-diol	7.43377602220225	6.91629891040644	6.12439309226162	6.47666183779472
o-Xylene	6.59034803654462	6.20146155635337	8.44851929233419	5.7263419882634
2-Acetolactate	4.0235949811484	4.16948888713631	4.67466441332363	4.3703988559785
Bupivacaine	3.19201309073968	2.99273196033863	3.45713495563357	5.35505715484313
Propicillin potassium	4.21916316382615	4.12074329490404	5.76527589433812	5.48511390610206
ADP-L-glycero-beta-D-manno-heptose	6.62812683029083	6.67688824745195	6.53330535563936	6.9056848272774
6-Mercaptopurine	3.87150143963314	4.44726133173667	3.11408544401029	3.92118500464975
all-trans-Heptaprenyl diphosphate	1.25158936246136	1.1153666932714	2.50209829242463	1.36173064364298
Adenosine 3',5'-bisphosphate	4.7141905781578	4.36793047535152	6.34002279578368	3.93739819140223
L-Fructose	6.54380801948468	6.19486034846652	7.55908225584511	5.36532762381855
2,3,4,5,6-Pentachlorobiphenyl	2.68176413966492	2.95154136754902	4.50567740973591	1.10981518701442
Suramin	4.52416894465933	4.73932314949629	5.02870559039031	4.75059175910605
L-Gulono-1,4-lactone	2.55561334795549	3.35468332063064	2.68372933705011	5.32935761469981
alpha-Licanic acid	5.23361242585127	4.92565768226743	7.13169797277149	4.35717320760213
cis-Aconitate	4.73500074397296	4.5804703851165	5.19208475402084	4.89193222750783
Sulfur dioxide	4.93263044792473	5.35164053717489	4.12835515615176	6.46377916436762
Estradiol-17alpha 3-D-glucuronoside	3.75534716354506	3.19311825765485	4.097532153085	4.09219602520729
Phosphinate	3.58127307689414	3.38590753851784	4.17852300773593	3.94071950361487
Isofenphos	6.74289082881749	6.43641144111264	6.76082544073899	7.81078095078442
D-Glycerate	5.21027603807433	5.41986131865072	3.57926818501127	6.43123297100703
(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate	4.62612946485229	4.39989517117844	5.36922639855273	3.59242926768504
2,6-Dihydroxycyclohexane-1-carboxyl-CoA	-1.42637706484166	-1.5792110991628	-1.04712562512873	-1.26071271388509
Erythromycin C	2.4487625936723	2.15923954764836	2.44361964474034	1.42617620483841
N-Formyl-L-aspartate	6.52581263577276	6.50270074453152	8.46724705455656	6.73541560668789
Cysteamine	4.18636971311439	3.75342757664926	4.91554859409346	3.29901719943645
2-Nitropropane	2.58336443223878	3.12933461246878	2.02093439487193	2.45043121993534
Anhydrotetracycline	4.1213546862433	4.72856515947461	4.93621639393572	4.22609634550334
Adenosine 5-O-(3-thiotriphophate)	4.24883850811405	4.09704649938211	2.99640512353016	3.17887061072733
Suberic acid	3.99711520970658	4.6589591459773	5.072784036412	5.42217599179354
Amarogentin	5.99322515155751	6.82070782326569	4.21310064497839	6.40449957337465
D-Apiose	8.04176187645786	8.36384823046761	10.5841599508342	7.85619962961704
Cobinamide	6.97618365562272	6.64300907884884	7.48969608653826	3.33598094419282
dGMP	7.49224506794214	7.50745641709081	7.52381576080722	9.67922618666382
Quinapril hydrochloride	4.34026534500303	4.89732860040304	2.32923721232827	5.04045887757504
Pseudotropine	6.68868942797789	6.84558144863439	6.3288547890874	7.36817810354513
Keratan sulfate	3.03784848950737	2.96055901831007	2.80856042827358	2.71801358714905
2,3-Dihydroxy-4'-chlorobiphenyl	4.72155718976509	4.94821620206328	4.77121851904642	6.49276948987066
Geranyl formate	9.37087581294699	9.61015178212761	9.80263930086641	10.3081067635621
6-Hydroxyflavanone	4.97434398024279	4.31082718951328	3.67532145996612	4.28297690806609
4-Chlorophenoxyacetate	4.38938214805862	4.1597334340664	5.64117283295265	4.10200129506393
1,10-Phenanthroline	3.83157307869539	4.58029081228595	5.57544911349521	4.9500309249247
gamma-L-Glutamyl-D-alanine	6.54253700374532	6.32907822217815	5.31789274935094	5.51780691994257
alpha-D-Glucose 6-phosphate	9.21237872352359	9.00499633499542	9.82387237178524	7.08825609606622
(+)-Menthone	5.82431407369407	5.78992540560636	5.40359208358248	5.5317819108485
(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid	4.47747024381209	4.53506910816094	3.66433456657419	4.65001368457899
Lignin	9.14756729200738	9.37175002454063	10.3295189532506	10.3806243974687
Sumatriptan	3.44233955311811	2.72709403235263	3.15864588436587	3.31601613521747
Tralomethrin	7.26306502656181	6.79478004908412	9.31366875185178	6.9066771629841
4-Acetamidobutanoate	4.15730974383269	4.19512438558475	4.47861995651742	2.82582562198017
Glimepiride	2.95650525996053	2.39362190517895	3.22330471526815	2.48011856430987
Parthenolide	7.43661075749356	7.56724352646029	6.90904339145491	8.40402459523248
2-Nitrophenol	1.40047865020922	1.43477831290607	1.83428812009796	1.57291639590794
Hydrazine	4.38350012329856	4.24860282858544	3.90218326126925	4.2538942066782
3-Hydroxypropanal	5.03103048669747	5.07513017874727	5.41358506193279	5.78264043768439
(6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahexaenoyl-CoA	4.11536456266614	3.88139008004937	3.05883542371548	3.08382447610117
rRNA	1.72398453423762	1.60559299183814	1.52007900361306	0.0764280410296458
5-Hydroxytryptophan	3.7171976876343	3.69447184598228	3.54208812667828	2.96344762687835
UDPMurNAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)	1.88592851109869	1.54172345878782	2.05641862265546	2.27666756215512
Pyrimidine 5'-nucleotide	8.84632730592576	9.07093261865561	7.90061092041173	7.71664039612136
Dithiothreitol	1.28634074320029	1.13589128461968	1.97193427327506	0.701973544375825
Candoxatrilat	0.78776312880994	0.493098873818737	-0.539399645234568	0.920811294846635
Boron	6.39529705388869	6.41706483898535	6.30685724739998	6.4796267106464
CMP-N-glycoloylneuraminate	6.81488881545666	6.56432157011261	6.03992654459696	7.84714247823074
Methyl ethyl ketone	4.60802360223195	4.68667444003822	5.81453445185856	4.53145501033093
NA	4.5863590240888	5.26480936088709	3.64454872268576	5.32458266010093
N,N-Dimethylaniline	6.4500863409502	6.17112307567328	7.21514419514023	5.09706830376279
Xanthosine 5'-phosphate	7.79743791086361	7.61429581742362	8.49906394503871	8.28698330754808
Glucomannan longer by one mannose unit	1.81888970114554	1.68704924529786	2.53674515717672	0.599232594196272
L-Sorbose	7.60899415327945	7.97583912497698	6.75973596679366	6.86503725134212
Methanearsonous acid	5.3920234673953	6.24939410628103	5.25681287916462	6.05339632546064
Cholest-5-ene-3beta,7alpha,25-triol	4.3213131090286	4.874497207133	4.75592204221909	4.80529251473051
Chrysoeriol	7.53028828028755	7.7578546598619	8.08769327026668	10.9832489052999
Iron	6.87954737014689	6.59842210238762	7.06600434370666	6.05572356764936
(2R)-1,2-Epoxypropane	7.55590497187244	8.45759102869706	6.77723041352746	9.48033854802413
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene	4.41767971273039	4.0050010322696	4.63441050574303	1.97001768005445
4,5alpha-Dihydrocortisone	6.55234489936315	6.57194263887151	7.84720692550525	5.66171667508722
Copalyl diphosphate	5.59145126642239	4.99280893406053	6.26225039868141	3.67601113561562
Butenafine hydrochloride	3.96560089043716	3.98991572437428	3.05429677685914	3.00638399339529
1,4-Dihydroxy-2-methylanthraquinone	8.51446604867936	8.96731419531839	8.87734795345747	9.20785417067165
2,4-Dihydroxypteridine	5.32345363771024	5.07917671824957	3.66150051720233	2.34586852692774
Vasopressin	4.89063124832374	5.26871916302895	4.78464285653684	5.46860193576041
13-beta-D-Glucosyloxydocosanoate	6.05794320133767	6.5061164881647	5.4987526849021	4.77921039210661
Ketoprofen	5.77946904251123	4.88942703565525	5.68160943864777	4.04140621087689
1-Guanidino-1-deoxy-scyllo-inositol	3.58845717031291	3.93045185268053	6.45350800042507	4.41487063071532
4-Nitrophenyl phosphate	4.89364304981513	5.07430039134999	5.57599118659086	5.17340766413457
Gentamicin A	10.2128889775713	9.94338797860196	9.67071592110128	11.0226044696056
L-Carnitine	4.85481379043347	4.97102068489071	5.85725959338572	3.32508977096532
Orthophosphate	4.40745621713935	4.2186629011712	4.03304370195434	4.26576519784748
L-Amino acid	6.46866067212399	6.58150431302913	7.29201064316994	7.30590240564796
CCCP	5.80296149287318	5.26513092661571	3.55492936469798	3.32925048132496
Etiocholan-3alpha-ol-17-one 3-glucuronide	3.92339784792055	4.41254891680937	2.91328964782286	4.44461186684678
Acceptor	2.83455437816586	2.84720996434949	2.41631509432964	2.60991861414866
Rifamycin O	6.69560281500824	6.55669951993195	7.60916128455415	5.58152584213718
Protein disulfide	5.23769003001361	4.86305377650283	4.80373079374419	4.18853358498662
Chelidonine	5.96449444555231	5.24200401376828	4.68098643097075	6.49355251020688
beta-Alanyl-N(pi)-methyl-L-histidine	4.41735039055175	5.43101768522512	3.34364505944981	7.35922198334905
2-Hydroxy-2,3-dihydrogenistein	1.69577945704546	1.81195629373659	2.34009313206288	1.93608246543388
beta-Alanyl-L-lysine	5.13818919655177	5.34331590108764	4.63565915978188	4.92431822409993
Digitalin	9.78115339992371	9.78365206862104	8.65511194360573	11.064963944541
Glutarimide	2.07645662739793	2.13670561807637	2.25619254185971	0.978467687680697
L-Rhamnono-1,4-lactone	3.03038741450454	2.49135640389747	2.40580836440957	4.31083113001606
Pimelate	2.32789251099409	2.31173213914329	2.62460339224854	0.291620629710809
2,5-Dihydroxybenzoate	4.26973677653389	4.61057152104059	4.59162490754851	3.09940247057364
Urea	7.76290849595935	7.59122417380578	7.67636722027554	8.8719313315612
1-Phospho-alpha-D-galacturonate	4.69336548849165	4.63717035024358	4.19321835832616	5.72470922444952
2,3,3',4,5-Pentachlorobiphenyl	4.48885673152019	4.30305664858354	5.40661699446549	2.83824530748375
Apigenin 7-O-beta-D-glucoside	2.42274579280585	3.37769832241874	3.37083851180575	3.99206617982575
7alpha-Hydroxycholest-4-en-3-one	5.13053283400138	5.40745473375405	4.23170853413334	6.60993789627302
Cholesteryl palmitate	7.07065284284179	7.11108800639295	7.96704230632861	7.2095122127534
Primin	9.52043158372045	9.89769600160191	10.4217796056005	9.03537044433271
5'-O-beta-D-Glucosylpyridoxine	7.62939255063073	7.66756143351987	8.85515269480021	6.59004177522208
D-2-Aminobutyrate	3.25995330862587	3.2541433085623	3.21654967008597	3.18243683435925
Benzofuran	3.99373992922981	3.47308596714034	4.8301795059022	2.89906680937765
Semicarbazide	6.21491111051174	5.51445366303284	7.98514007723044	6.9154372927635
N-Acylsphingosine	4.97991716749085	4.81253072098962	4.88727879885598	5.87403247619133
Streptidine	5.55066059923753	5.55047638328693	4.02776449523822	6.20727212326954
(R,R)-Tartaric acid	2.3754024332573	2.07596439771961	1.31657421357658	2.59043333472653
alpha-D-Mannose	4.1469402653129	4.13331658316508	2.0571610358676	5.14883233938981
D-myo-Inositol 1,2,4,5,6-pentakisphosphate	3.1471915046402	3.67661901563718	2.38050115642263	3.59148226925831
Sodium deoxycholate	3.14288415077752	3.63215508062311	2.3002580000286	2.41120170081222
1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose	3.56219879555579	3.58246388018887	2.08981234752393	3.65325155896564
1,2-Dichlorobenzene	4.17041886096377	4.1203835317968	5.85561871627844	5.30921824012261
2-Cyanopyridine	4.98866421371894	5.38250778438277	4.85125823804589	7.18815919832349
Formylmethanofuran	6.26689783898971	6.24495137405772	4.04646601365022	8.17801668071961
(S)-Scoulerine	3.98163845268808	4.13014770282428	4.32575604746064	5.37974848443361
Pyrazole	3.28598276134254	3.14469015295081	2.46340127086997	2.09767779666781
Vomilenine	8.23233515362572	8.04611751881306	8.83177476788391	7.26817863175871
Griseofulvin	6.98773281367666	7.613540213986	5.19279134508889	8.01550469669975
Lucidine B	6.39369171881161	6.37548183243363	4.80706005502862	5.82343604899748
Cinerin II	8.3999413459308	8.81399188227759	8.21120085579782	8.69200732744063
4-Nitrocatechol	3.04451610947465	1.84290426876808	2.16646605810875	0.708139172013513
5,6,7,8-Tetrahydro-2-naphthol	9.09763516391868	8.73980356136942	9.42475648875812	9.30173037962697
Heparin	7.45289864832115	7.4146451734066	7.71064697548942	6.59260588622263
Prostaglandin C2	5.6140460239552	5.73434453401484	7.68534297306852	5.65605938880599
3,5-Dinitro-4-hydroxyphenylpyruvate	6.24866596785331	5.79071223376257	7.02029846131686	6.6764423528223
dTDP-4-oxo-2,6-dideoxy-D-glucose	5.12268288490204	5.27956492011036	5.17863083982846	5.41574566659442
D-Tagatose 6-phosphate	4.7783484171421	4.79288445694529	5.7568761704855	4.34783641422583
Trioxilin B3	1.8475328798614	2.82863791454872	2.79996825733613	3.1545993615285
Scolymoside	6.4851796916373	6.12244409601714	5.43263829461475	6.76293672750712
3-Ethylcatechol	9.28464679621129	9.21660178037023	9.75982231801873	9.79419544137668
Lactate	9.17954591334632	9.07636671541423	9.78302036918663	9.99003408939825
6-O-Methyl-myo-inositol	5.33958865425505	5.33432138359924	5.33743801617245	5.42643490114883
Coniferyl aldehyde	4.78424442215789	4.32104500929491	3.43389162162281	5.37221249180608
Polysialic acid acetylated at O-9	5.36398898915864	5.24304489004722	4.21698551212914	3.96585970266153
Cortisol 21-sulfate	7.29185635664859	7.26592527043564	6.98401222305221	7.85676982895672
1-Deoxy-D-altro-heptulose 7-phosphate	7.95459764520482	7.49632954940325	8.69646887723127	8.88764264809773
4'-Hydroxyacetophenone	5.81588830506804	5.30021082632682	7.0376556084741	5.15886541609489
Ferricytochrome b5	7.22855747042812	7.69580927925069	6.61011808214492	9.53140566532641
Oxaloacetate	4.94584831201289	5.31589576281868	3.85092679265299	4.45552459084491
2-Amino-2-deoxy-D-gluconate	5.99544440669456	5.79651828007413	5.6935272663237	5.69185660675968
Mepyramine	7.37128002726974	7.52868902993688	8.26050705543484	8.6198028078589
(Indol-3-yl)acetamide	12.2791472534806	11.6688827514957	13.7355691785542	10.0134336183466
Dibromobisphenol A	4.89199480881188	4.9886079155319	4.19093472002139	5.7278483159212
2,3,6-Trichlorobiphenyl	3.66370536622677	3.77200900506148	3.04687539229957	3.46841662115504
16-Hydroxytabersonine	5.89161591483067	5.73883593472263	7.27256665048425	4.19020614717099
1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone	4.18834950727245	4.50742189680669	5.18143048276959	5.49282213557912
beta-Limit dextrin	6.27056628904314	6.35802351794844	6.41873631331857	7.27766849849082
Nitric oxide	5.68249679826907	6.36256444548416	4.80506069742508	6.5337859284833
Dapsone	7.63233432607935	7.14136585320108	6.94083196124023	6.98844870339125
16alpha-Hydroxysteroid	3.08044703267727	3.22362901759616	2.67178609678444	2.69092433178395
Cucurbitacin E	2.58884957723835	3.13607092233126	3.92513885933106	4.90966255530838
Aquacob(III)alamin	8.13514611642929	8.75833655162065	8.35708717851355	6.60061821650024
O-Feruloylgalactarate	5.45057159958214	4.92473347026226	4.71583615761338	5.47638835457119
Absinthin	3.15517868511878	2.93540130703205	4.00016361580971	2.18788583028171
Cyclohexane	2.85245517919562	2.34443575814224	3.32440113517869	3.24441339968569
3-Hydroxypicolinic acid	3.89528342887521	3.57950669461772	4.93476521220527	3.76231333102597
Pentagalloylglucose	6.18092280227397	6.47102320567454	5.9252156624815	8.22365903396595
Ipratropium	3.94544917855017	3.88325566984976	2.69756770861878	4.68988415072003
Ethyl 3-oxohexanoate	7.68369232752773	7.28984067426262	7.80984930527332	8.33800910732684
Bufalin	5.48768925697319	6.10505050773262	5.99031122541718	7.28818436190416
(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate	5.39176157878863	5.83931237347182	4.13659902992788	7.18469920698011
Pyrethrin II	4.96896054274753	4.20459860517777	5.76444142911005	3.40770548093225
7-O-Methylluteone	4.40484534369645	4.20076693728069	3.10229437682004	3.48431405980611
Esmolol	4.66464170587713	5.37577413378123	2.26035967785991	6.02575849294433
Phosphoramidate	7.31295715987304	6.86352512872073	6.8226655204797	5.91501071464097
3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate	2.32247198156537	2.79984243244708	2.48267424454502	2.53051740807101
cis-2,3-Dihydro-2,3-dihydroxybiphenyl	7.17353755051637	6.85415783160001	7.59649515730692	7.7744111394732
Cefaclor	4.29863160660148	4.26420021703249	5.09968371554324	5.3833080127758
Tropinone	6.4694464891018	6.51216296305903	4.5349234335022	7.08354340450735
Phosphomannan	4.88317103243249	5.40521416594708	4.56319705422244	4.94989076891248
Tetrachloroethene	2.3083741914945	1.90991039538863	1.97826019938863	1.52080944493034
NA	5.69381053855565	6.2104710071736	6.39498925307228	5.9188756767009
N-Carbamoylputrescine	3.72319070603156	3.93555860775934	1.5689822403592	3.61757174069285
Nocodazole	7.24878470903736	7.28613881406975	6.99174379246065	7.18783127899024
2-Chloro-4-hydroxy-6-amino-1,3,5-triazine	3.34453393837022	3.31914162859698	3.21242069621981	3.58219320757052
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine	1.42443972496909	1.17423320557056	0.250793755421598	1.29032030110825
L-Threonyl-tRNA(Thr)	3.29197999487147	3.30778646069298	4.62872677110717	4.71602301867749
3,5-Dibromo-4-hydroxyphenylpyruvate	3.8559545552873	4.10202088464032	5.13358668156723	5.16501727295894
Labetalol	3.34813864258169	2.99578434588217	2.16852936999015	3.1959540350307
NA	4.52483181190709	4.80623425175915	5.28272375815138	4.78867759996552
Luteone	3.80934700778458	3.42739110799536	3.08869628136059	2.61696798416585
L-Methionine S-oxide	4.17851561048079	4.20682873117966	3.11470129861527	6.45377613416251
Phenytoin	5.65598287681731	5.65578304255429	4.07961599710844	6.19009467695504
Corticotropin	2.6727067766206	3.022997453961	1.86961131922336	3.24590757603493
3'-UMP	6.52035533004482	6.99834200304824	7.49005893861368	8.24375368119916
Rhodexin A	4.99488832789922	5.03112203062334	4.42554005539798	4.32075092171322
Acetylpyruvate	4.92354445817	5.58234337994701	4.7360976143134	5.73325150113297
Daphnin	0.927525160039953	0.855376524313713	0.117026500731776	0.0717240460235341
1D-myo-Inositol 3-phosphate	4.39754184112688	4.3674363343987	3.86051390352197	4.37857155475108
(-)-erythro-(2R,3R)-Dihydroxybutylamide	3.88870779113706	3.68604762799251	3.77165515700903	4.3454664103561
UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine	6.69459083143059	6.6303224583533	7.11041912005687	6.11507155131522
beta-D-Galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	7.78164102208518	7.38580753716285	7.89446778016806	8.08383054536709
(-)-Limonene	7.46249243049964	6.67873829349829	6.02970637932327	7.2053359656903
(R)-2-Methylimino-1-phenylpropan-1-ol	2.7733250756957	3.0787118527529	3.3493746643852	2.97961713157414
Menaquinol	3.40789221467287	3.63905894363288	4.2619012795999	4.56647613714088
1,2-Dihydroxy-5-(methylthio)pent-1-en-3-one	4.82096024570656	4.7709716109136	4.01350602061933	7.78003989583519
NA	2.88068622427709	3.14679407862527	3.65833795909472	3.98438582179809
Phosphonoacetate	1.79137561203986	1.40890631379322	1.73368867210627	-1.42328712190523
Harmaline	6.58270133205046	6.78037784617304	6.34405106271048	6.07550626470508
(S)-5-Oxo-2,5-dihydrofuran-2-acetate	5.13631305611796	4.55582659979013	5.15540159417462	5.20787828951067
Precorrin 4	6.22879199945618	6.34382831469593	6.14022429737773	6.54517083891372
NA	2.59386449434562	2.26200053566044	3.12270234620662	2.74515294313357
NA	4.31909032927874	4.47745501081268	5.17240201452752	3.53032769539794
NA	2.65750273115378	2.32283962454542	2.53039258324815	1.68951714524373
Di[3-deoxy-D-manno-octulosonyl]-lipid A	3.34117046472971	3.65267324805442	2.27344416174854	4.34762300887555
D-Dopachrome	5.45842408361009	5.60773962968183	7.62258427207619	5.7493969686959
Encainide	3.37001416343452	2.88930089959345	4.19574282629537	1.34589865199214
Sulbenicillin	3.01310897077311	2.93927402100449	2.46567568485355	3.55272039681387
Cefadroxil	2.38766308198165	2.29285323146493	1.08827714059943	2.57359648832809
Abyssinone VI	2.13155645698425	2.04860677902607	2.12925650575742	3.18636604760758
Propynoate	3.27430413352666	3.82740974487652	1.89814870005376	3.13650882706349
3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate	8.40759840762831	8.43475507696576	8.18251688977143	10.2893975178264
4-Aminopyridine	3.68873480705205	3.49622280507088	3.74953602836105	4.81280167076992
Deacetylipecoside	2.7736627487481	2.86384820524433	2.8123125376921	2.93553929975874
3,4-Diphenyltetrahydrofuran	2.18898910726328	3.01928001465528	-0.137912848501403	2.6222658054926
L-Homocystine	4.69871262642471	4.48154552306067	5.21408148389056	4.56372399114998
3alpha,7alpha,26-Trihydroxy-5beta-cholestane	4.21198617514245	4.33757348489461	5.13465515922214	2.48136691530624
ADP-aldose	5.50413863949576	6.46431871196495	6.16119974539826	7.56471356738418
Carbimazole	4.43458712453608	4.20391450018443	4.93921101716305	3.23044970063882
Quinacrine	6.73533522506836	6.60624550569715	7.23130078492819	6.64098659539776
3'-Keto-3'-deoxy-ATP	6.44018224257533	5.60603377254314	7.3216006187014	4.78616679251313
Deisopropylhydroxyatrazine	7.11213920281705	7.86411285772795	6.73139890292029	9.16644048399286
Thyrotropin-releasing hormone	5.48700412075679	5.75177055028663	3.11713012353838	7.27948089423811
N-Acetyl-alpha-D-galactosaminide	7.22872532414263	6.61258287493106	8.06214800974404	7.73820384844721
NA	4.84689457255023	3.81184645507203	3.69525939320216	2.56618899129026
Mytatrienediol	6.86585010790075	6.54354870591884	6.10725128711578	7.25975208951905
(-)-Comphene	4.6840365226617	5.17380205148539	5.48120526095751	4.06391020404386
FMN	3.63698097039478	3.64343527639014	3.45527527308642	2.65504341895989
Chlorous acid	2.55979781714972	2.24120259761074	2.1191829752849	0.931630241735306
Aldohexose 6-phosphate	3.58217401675126	3.96001420463514	4.12532396770838	3.63640501747937
3-Hydroxypropionyl-CoA	3.50264080431711	3.93042868273047	4.36837401385482	3.69070079947407
alpha-Pinene	6.15215505229334	6.20660332817991	5.09721817980629	5.57008896606546
Emetine	4.89580107213807	4.50041970641632	3.04794917613756	3.74432529727106
Metyrosine	3.73932565280905	4.36758237587189	2.16537046553812	4.25008041179583
beta-D-Fucose	3.20332786897851	2.90128482792471	3.03255956577699	4.86688803286378
N-Butyryl-L-homoserine lactone	8.02537175103456	7.96182408975577	9.29540121661396	10.318963805049
S-Methyl-3-phospho-1-thio-D-glycerate	4.52650141449079	4.02059596683107	3.28506455331167	4.85776763981275
Ubiquinone-6	2.5023931568072	2.77150857020174	4.18889515771498	3.83402019825244
Norwogonin	4.13998132722896	4.01212390494934	4.86570161280166	4.34935292260458
Flavonol	5.18659887293542	5.17278970727573	4.11446002326917	3.74977446765942
Potassium cation	6.66608217742096	6.89136760660227	6.47319316755394	6.71568216317316
3'-Hydroxyflavonoid	4.83013504376225	5.0299528276846	4.96773844682762	4.31931016247967
NADH	5.22370607802451	5.36010283695405	4.55905589840795	7.20197688241081
4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol	2.92112811430206	2.14704423440413	3.52043148363907	2.080215734214
Amlodipine	6.59284562704185	6.61260810291554	8.27852568160534	8.42080667521199
Kynurenine	5.19980675231592	4.8647777607865	5.38127450799371	3.61297229530026
Ethanol	6.47391950638163	5.94337101829087	6.60721501284134	6.93686220765336
Sinapoyl-CoA	8.09376266883255	7.37922515226028	7.72268630047426	5.90378982941988
3-Fluorobenzoate	5.35784194372676	5.46332330402348	5.54591134537131	7.14487468904271
Codeine	4.43490681671353	4.10312607781274	3.60380215341858	4.86547721818961
5-O-Feruloylquinic acid	3.46540244284982	2.88074853311835	3.53472103655613	2.09798509308682
Naloxone	3.84719151951376	4.52078759123308	2.84716418922532	5.4838124004384
Picrocrocin	3.17028831999847	2.55255860493436	1.37178535727499	1.59343806609677
O-Carbamoyl-L-serine	5.73982192257476	5.66346707239056	7.12626171125518	5.78988735474491
Dichlorphenamide	2.06463127339662	2.47111595267391	-0.0544086332063785	2.34547008941249
(Hydroxymethylphenyl)succinyl-CoA	1.50927604318383	1.72812652400145	2.30288701750105	1.56070067907201
15-cis-Phytoene	3.66523639215708	3.96729799523714	3.52687236712859	3.52719004953332
Boldenone	7.16855801296413	7.00063633432947	7.6042357452549	8.41743956577935
Carindacillin sodium	5.24566328286433	5.96997610767566	3.88375730792004	6.41599900725088
1-Acylglycerophosphoinositol	4.0115012104938	3.96718026815467	6.02151439204377	4.44921607777398
Cyclophosphamide	6.339176367829	6.48327854779531	7.82638322507063	7.29737253124264
S-Succinylglutathione	4.29704229333014	4.25451850150181	4.40529536165932	4.06144909432513
Methylene blue	4.77003919823784	4.49295491492033	5.28235407333081	3.91316659186566
Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)	5.14597388360264	5.56859323001476	3.73464595854191	6.09709200446091
3-Oxo-delta5-steroid	7.17754922510596	7.4830000133062	10.1045205490808	6.6813807535741
NA	7.58513747693148	6.69293174826855	7.27532271540299	6.78287006914354
Juglone	7.56502258819812	7.72214069174305	9.07277529170723	8.47927074444766
Erythromycin E	6.95811223658932	6.65260149912153	7.22869017642165	5.84171862632151
S-Benzoate coenzyme A	5.65893956685818	5.59487009051363	7.73634987820889	4.41627578779527
Camptothecin	8.759271435467	9.31355207523973	6.4967996199016	10.8955253468702
L-Allothreonine	9.08579806210271	9.12517440385192	8.86829167524617	8.31920223837356
Maltotriose	7.6571527452403	7.91065525536227	8.01411770960343	6.60330107193041
1,2-Dihydroxydibenzothiophene	4.56066271252686	4.34076596891143	4.2208362897184	2.60119679576402
L-Arabitol	2.9199051368974	3.17199361967633	2.59229263859242	2.77936908656387
Cyanotriphenylborate	5.38589956541826	5.19518723858802	2.94978039186769	3.62177949076738
Cyclothiazide	3.88952749624151	3.99117577024278	3.16221658480461	5.21333407312784
5-Methyltetrahydropteroyltri-L-glutamate	5.54998177970272	5.78172284447231	4.93218853315335	5.14593029515538
Cyclohex-2-enone	3.8989731898281	3.65944176968355	3.28617254196389	3.5223261972424
Thioacetate	6.84251978618698	6.65340759158664	5.41131203991756	8.1483116497157
Nicotine	9.37891198474489	9.27207223226655	8.63917688632331	9.27580340902426
1,8-Diazacyclotetradecane-2,9-dione	6.92798958016496	6.89158895457877	7.5881656131908	6.97223844114578
Dipivefrin	6.48363695254532	6.68915391141055	7.79837131357583	6.48780906488602
Prephytoene diphosphate	5.07471312991893	4.98698969959178	3.30554214384543	7.41755176753714
Coniferyl alcohol	9.36166737246946	9.26944934448906	9.213177282922	8.81034628223394
N(omega)-Hydroxyarginine	4.84082959298507	4.77560950625365	5.43532262256155	5.9410543423698
Lysergic acid	7.75259005764723	7.02532289744974	8.10278637034589	7.02017748240579
Cyhalothrin	8.15063335358143	8.49270833492863	7.0528200212852	8.51886552026192
beta-Lactam	5.3207539568159	5.00840171491583	4.20454456851858	6.00727090560415
Ouabain	-1.50644014580586	-1.80360781605777	-0.365723534091787	-2.14144508318816
Narirutin	4.34013902537259	4.29118704486622	3.89054482450766	4.29538542567612
beta-Santonin	5.91417965132518	6.15969120701186	5.25144907357235	4.2943605078495
2-Methoxyestrone	2.39179248513124	1.72414708609598	3.60357480829348	1.47889057588652
Phosphatidylcholine	2.41765312230956	2.29985707796541	1.75551826701864	3.34412324109572
Sulmazole	6.81275946333745	6.76336042443434	7.38268205463489	8.20070610800168
Prostaglandin I2	-0.591922990422453	-1.15303427447087	-0.086735617252629	-0.757167732265802
Lupinine	5.46712114264061	4.58335954666083	4.85589857159574	3.68788872343137
Reduced coenzyme F420	4.46192812270168	4.45338683863912	3.48648429084807	4.28242311003756
UDP-4-dehydro-6-deoxy-D-glucose	3.68290988996572	3.42923086138597	4.9199678398446	3.49405122093885
5-Hydroxykynurenamine	5.12669158614116	5.50878152784295	6.52242789947748	7.60647043554438
20-Hydroxyecdysone	5.10895367812998	4.76450696172783	4.61435291331959	3.51749253904545
NA	5.49401864687328	6.53153742065308	7.61475940665939	5.9827396552805
trans-2-Hydroxycinnamate	5.24807109581152	5.43396516382226	5.55528786981781	5.44064092756932
Succimer	3.92948660078479	4.38189052870379	4.21690261345444	4.61645839081853
Hesperetin	5.51696518277192	5.69070727089138	5.29006345495683	5.23937949720734
Trimipramine maleate	7.7754177359151	8.30309647030877	6.91020347156832	7.40637983057765
NA	6.33434089259937	6.22485708872329	5.83851209860359	6.1551798848676
4-Coumaroylshikimate	7.99409890416138	7.85227554114391	8.13613269275524	6.93041165559109
Cefotetan	4.45023919311259	4.32572535323748	4.64280653299625	2.79674000616972
L-Ribulose	6.16615168674147	6.08772805476421	5.11268679258805	5.09120435023258
Rutinose	6.00671705256365	5.90886353899656	7.05257706318281	6.30020445596643
1,3-Diaminopropane	3.5135046360495	3.62217809138313	2.83412993098991	1.69433091114041
Rifamycin B	3.36624482909228	3.12830113829556	2.93098160200783	3.77382388173167
N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole	8.74056736212394	8.32714655212894	8.04531386842465	10.6858401728341
(S)-beta-Methylindolepyruvate	3.34549391190748	3.188521620655	3.46743913864575	2.5392775937828
2,3,4,5-Tetrahydrodipicolinate	6.90142538716855	7.22168348696976	6.34575022043823	7.39985143613607
2,2',4,4',5,5'-Hexachlorobiphenyl	4.4676552978786	4.40527917374192	4.20967286613244	4.69789010729519
Sarcosine	2.80183563660679	2.56585070158195	0.535214378059348	3.88999776114106
trans-Hex-2-enoyl-CoA	1.93156491385278	1.96304626066362	2.92525271714581	3.24609000478605
Ammonia	2.58738028073216	2.76458390952923	2.96865854819285	2.25516298968017
1,2-Bis(4-hydroxyphenyl)-2-propanol	1.09994945428137	1.33464139445869	0.471741108288916	0.17677701325337
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate	3.23191994073637	3.08246587960521	0.872379298998917	3.65453173142309
5-Hydroxypentanoyl-CoA	6.9468119704032	7.0240797538819	6.13432257385285	7.15975884334561
Hypericin	3.83805736832905	4.12479367450686	3.38788399187951	4.11432697636769
D-Erythritol 4-phosphate	8.47353476302407	8.36433287293352	9.58526568135694	5.43787000437094
4-Hydroxyestradiol-17beta	4.65464936369357	5.23595238973585	6.00029724809089	3.60030914359234
alpha-D-Hexose 1-phosphate	3.12401493650188	3.34057954269275	3.07159550349456	2.55345889551264
N-Acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	4.4308126804139	4.4033024962799	5.84149531763961	4.00502875055765
Benfuracarb	3.82196379666607	3.70459699509872	6.73714975364481	4.1290062323342
Nimodipine	4.11213714794218	3.7811604436586	3.91164305723175	3.60077944435228
Catechin 7-O-beta-D-xyloside	5.11999314693846	4.38690642178546	4.88270694794883	3.20473128040282
1-Phenylethylamine	5.16446589773042	5.05936553892311	6.96246544440043	4.93362357752065
2-Deoxy-5-keto-D-gluconic acid 6-phosphate	6.51679504737435	5.85743264788188	6.11780045308629	5.6512194353683
Capsaicin	6.07932598180668	6.21890707266771	5.52649148400369	3.35394808791986
Tetracycline	6.55329529306498	6.50723984158828	6.38771041965732	6.6409362639013
Estriol	5.26434332934887	5.46961272389796	4.98727402471444	5.84754495222626
2'-O-Methylisoliquiritigenin	3.38626940041852	3.86769982584033	3.39093539232074	5.68136626174617
N-Methylnicotinate	5.89870017157319	6.08148240597812	7.18977435190728	6.69280088206008
alpha-D-Glutamyl phosphate	5.8252829136663	5.15038737817823	6.48307210206259	5.86654574185613
NA	4.19277190177603	4.47437326486069	4.05159909635164	4.6321389989796
Hexadecanoic acid	4.22382344504516	4.70820219955734	4.47031351909963	3.93939095192206
cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl	7.19037549568058	7.12417886196215	7.00454974661426	6.32866831368839
6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate	7.68096008610626	7.80018755215352	7.01789644712269	8.29553183631111
1,2-Dimethylnaphthalene	5.2288110933513	5.22637280659907	3.8928128961289	6.34271227898758
2,4-Dichloro-cis,cis-muconate	4.21547075943676	3.80045337392851	4.46237275857076	2.80039241631568
Cyanin	8.30471568639508	8.99135330413869	9.37012839621505	8.68290038837855
1,3-Dihydroxy-N-methylacridone	2.51260478245078	2.26842490596831	3.71489860301416	2.92441542995086
3-Amino-4-hydroxybenzoate	3.17614825844088	3.26036628367698	2.93262919045389	2.9104516877553
Dextromethorphan	6.70008694378788	7.12653830114163	6.24401096021122	4.98740712279705
3-Oxopalmitoyl-CoA	3.1493740098015	2.96089957002336	4.7297966904543	4.55167509173329
(S)-2-Methylmalate	6.78716242888241	6.727449211984	7.36242603697382	6.00160852293082
2'-Phosphoadenylylsulfate	3.11798052437626	3.32235022281914	1.92935074502891	2.9740450906306
Glycolithocholate	6.07790418820311	6.33470716099134	5.01620167342454	4.8191068708186
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate	4.63605120378933	4.6445969887375	4.82506149872273	5.03164883710285
Deoxyguanosine	6.78353518993024	6.54908750958619	6.33914311120743	8.24516588342556
(S)-3-Hydroxybutanoate	7.65841641046983	7.43041255202073	6.43882457082174	8.63391105361248
Xylan	4.79306774958705	5.05155819360159	4.49812629408017	5.79559211756797
D-Tagatose	6.23012922144465	6.32785947588538	5.74165300590657	6.30238150108588
Acyclovir	1.4004552093276	1.12989680838726	2.24613789174031	1.74678832498202
D-Glucono-1,4-lactone	4.47458971671398	4.29641988010182	3.77920604832664	5.08053071080342
Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)	2.57971624624316	2.92425752937119	3.5073674710425	2.25854188007305
4-Nitrophenyl-3-ketovalidamine	5.40895450510174	5.6900340698475	4.92481487804751	6.26253791830589
Phenol	4.97201179097618	4.61537910399268	6.58988144476555	5.51013867283257
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide	4.52959832036223	3.96574773798536	1.97752950103969	2.73884234003758
Matairesinol	4.62336269152409	4.24182641936722	5.24275090619388	3.79182318974437
Bromobutide	6.90256613768101	7.23311510930265	7.04383248864235	6.81922029731694
9,10-Phenanthroquinone	4.69197042805301	5.01618450940074	3.63080312118012	4.32766007167738
Oxomalonate	8.70848900950371	8.70605781706069	7.81809980687204	9.70961979870369
trans-2,3-Epoxysuccinate	1.19166529122103	0.750187213118031	1.62949197843967	1.05266196011594
Glycyphyllin	5.71859940380092	5.07287446946923	6.09734413330727	5.12509091539563
Shikimate	9.2290698924194	9.36702905950318	10.3342173601568	9.09799714382008
Bilirubin beta-diglucuronide	2.72850202631367	3.07599085846296	2.22189061334805	2.01649760514945
all-trans-Hexaprenyl diphosphate	3.40748802843132	3.45538193402107	3.41354077988328	3.81561212178483
4,5-Leukotriene A4	4.2048610996985	3.30361352664901	1.76683237735846	3.47002659082218
Tropine	5.18344808309116	5.12988501046405	5.87081781452432	4.4104958156515
(R)-2-Hydroxybutane-1,2,4-tricarboxylate	4.52261185172945	5.12116029013174	5.50964395399207	6.39857211287552
Chenodeoxycholoyl-CoA	4.07607527260123	3.94224049387868	3.33668088259714	3.07236291371896
tRNA(Lys)	8.85268121469921	8.57067889704723	9.78584592852506	9.94954806811044
2',3'-Cyclic UMP	5.24410962964525	5.66380883634084	7.70707593287653	5.74649221763459
CDP-N-methylethanolamine	7.18410115301258	7.21541148204411	5.97836957721448	6.54326247819423
Pyridoxine phosphate	-0.944514950894827	-0.937507130123633	-0.0814160830918516	-2.41899163550016
dTDP-4-amino-4,6-dideoxy-D-glucose	7.25697810193055	7.33645302849219	7.72506112305284	5.88310527195616
3-Dehydroquinate	7.62400025802726	8.05246542226541	7.59778921642815	8.9568919321317
Cobalt-precorrin 3	4.03478405386992	4.01804378640525	2.83609124541255	3.04009697610867
(+)-Piperitone	4.55028200669236	4.49438915022796	3.36630235528228	6.08636208707773
Isosorbide dinitrate	8.33553062175874	8.74046443100643	9.65577284671656	9.01777676676816
Sarpagine	5.08243706463321	4.72166095421173	5.37538234396239	3.57690013947552
beta-Cadinene	7.07634969110278	7.19900091192092	7.56141855149885	8.07073369590774
12(S)-HETE	6.1752858666845	6.64993999200309	7.45789289508571	7.49639830356603
Trioxsalen	4.68340084570873	4.5012987019828	4.67443994944546	4.94095193623898
4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene	4.41582917021684	3.97230265945357	3.2532970708266	3.729703010022
2-Aminophenol	2.16020207332157	1.97274666589226	1.45996877585475	3.85427100522958
Nedocromil	0.72336394958305	0.709457039817712	-0.768281344648233	1.19133937805017
beta-D-Mannoside	4.9549997901948	5.48981152096035	4.22733691752359	3.65567188664442
3-Indoleacetonitrile	5.53954190724989	5.90080839652724	6.53646858905174	6.72663180150518
N-Acetylgalactosaminate	3.99406120193792	3.43913181117135	5.31586386821606	2.04569248373528
Octadecanal	6.26161478073543	5.85968150329779	5.55494724875724	4.16770277940933
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde	5.9491304168331	5.77248004414261	5.53893225425438	5.49858318636044
Zymosterol	4.31868187684713	4.35386087046293	6.32151585268041	4.48701953776659
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide	5.09920311904429	4.75560974853834	4.1811835750729	5.57948104934186
Mephobarbital	7.59052638172019	8.08408825049576	7.38557366565541	7.97806754835773
5-Methylcytosine	5.62924840991661	5.64196902077373	5.87584385254093	5.62567300265161
Ecdysone	6.60314500740467	6.04887732696208	7.62268371714781	6.29808425439391
tRNA	5.97211779246492	6.52551321324454	5.69681411109883	6.40744069579044
Fluoren-9-one	8.45112211330166	9.20105616508483	9.24934838502413	8.35002570598466
Allicin	5.2048657215016	4.47284824457461	4.57266720549126	5.65309337761533
Methylamine	3.02032585012133	3.16296231387318	4.74530679170558	1.96017853249794
Butoconazole	4.07911758200223	4.19375045361701	3.92007385220546	4.15113206427691
Tetrachlorohydroquinone	5.47532298394318	6.19701134420434	4.2660448065433	6.37496207017481
alpha-L-Arabinoside	4.46120547165819	4.17769574783922	4.01219800437493	3.75873023840821
Poststerone	4.66089186068672	4.57791405915342	5.78575809898977	5.31079225458257
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate	6.32973794653322	6.42028631774667	5.9732931639061	7.66457471972862
NG,NG-Dimethyl-L-arginine	3.44889816958931	3.28561578361345	3.39995105240073	5.04657367261748
13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester	1.16147773794151	1.38485720569546	-0.179336484412605	2.25282088085263
1,4-beta-D-Galactosyl-(alpha-1,3-L-fucosyl)-N-acetyl-D-glucosaminyl-R	9.03866507926675	9.45997550854519	9.109445424665	9.76298658999998
(-)-Epiafzelechin	5.87042102973803	5.8355256235753	6.42610962309966	6.31150702125364
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine	7.1003376643097	7.45690123191463	7.9233527485198	6.43011847366132
S-Substituted L-cysteine	4.3757703186992	4.29487674875396	4.98532076934685	3.41523506951645
2-Methyl-5-hydroxytryptamine	5.18723523460909	5.95550190470084	3.95813252542538	6.61977821389658
Raloxifene	0.693624498826862	0.0870809335637412	0.676139079266151	-0.856707552336724
Androstan-3alpha,17beta-diol	5.71598614205298	5.97624969096175	7.10288497046253	8.32703401016699
D-Hexose	5.93572962265895	5.52985172038244	6.05654943100256	7.15838883329105
Mannan	3.18662233024732	3.45971754764232	3.52576702080125	2.8679874331073
6-Deoxotyphasterol	3.9413001689465	3.64949043459156	1.74312735783428	4.09213186150183
Fenfluramine	7.68715343371029	7.68438109774308	7.38275876335741	8.66464402721383
1-Aminomethylphosphonic acid	5.93886811324696	5.90671566033392	5.82706323430491	5.71418471677442
Luciferyl sulfate	4.49378982449915	3.92998628395264	4.5197179413532	3.63221260533613
2-Dehydro-D-xylonate	5.73820743065685	6.27629220592406	6.69192448713836	7.18242752383385
Spermine	2.30658561909845	2.36866032008309	1.75447066715658	1.82011363535129
NA	7.3438708512412	6.99152975160678	6.40745948197731	7.40332031248023
2(1H)-Quinolinone	1.18252731014741	0.458315159876906	0.984641141731034	1.93915184781451
NA	2.99121837875202	2.55334940677289	3.38027003350607	1.06185387207793
Phloroglucinol	6.35337502731822	6.23659450722558	6.4111524437638	5.93514439015918
Cycloprothrin	7.30464348843405	7.04060271566923	7.52832016531056	7.016643941331
TCE epoxide	1.53448016487339	1.91477729377555	0.191753173010767	1.53850379617193
MurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)-diphospho-undecaprenol	6.20261771317213	6.56919036713071	4.42661043044169	5.88257906615234
Ethinamate	5.683300628149	5.81091679689357	6.96880817481033	5.95550876528436
Monensin	4.92943798186856	4.94161171623559	6.89947825894153	4.76489233521672
Triacylglycerol	3.74766996040854	3.91597499165979	2.25423924900769	3.26469818379716
Pivampicillin	3.28805758050783	2.74545367522952	1.98268473221578	2.68469216318859
Malonamoyl-CoA	5.30355568394759	5.22026954068996	4.86825500335545	5.62147394867694
alpha-D-Mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R	7.41274538769227	7.66783584573384	6.81144241572011	7.68240150284549
Memantine	2.02284423359466	2.42585456200821	0.716495162854201	2.38834873210043
Chrysanthemic acid	2.89925175386248	3.94936443913615	2.25192898768049	2.09529163553457
Loganate	8.27574823381718	7.50147941910686	9.36272359126402	8.86540075218302
2-Hydroxy-3-(4-hydroxyphenyl)propenoate	2.58533163759345	2.11173787371828	1.93562633213802	2.69188730426447
cis,trans-Hexadienedioate	-0.25231016920553	-1.11161609145108	0.976595096401858	-2.17042271737763
2,3-Dimercaptopropane-1-sulfonic acid	5.03492653230204	4.79493863840997	4.59571193001944	3.66867430707219
(+)-trans-Carveol	5.68838805473653	5.9497113736589	6.6506402343087	6.97791772668066
2,4,5-Trichlorophenol	5.02543967466425	5.12972403191845	3.47128074400661	5.09270378648092
N-Succinyl-2-L-amino-6-oxoheptanedioate	3.25309973362208	2.85368688075369	3.1189160276164	3.63856129907915
4-Hydroxymandelate	5.68560056868244	7.03636528536264	6.3342746750432	8.27996159448294
Clorazepate	4.64522449143505	4.805057118991	4.3426547837739	6.46265526664131
D-arabino-Hex-3-ulose 6-phosphate	6.84286650918121	7.77889088433241	5.62138946595189	9.30273898593257
3-Fluoroaniline	5.60188880441909	6.40334729586835	3.75876524247068	6.77398227228328
N-Methyl-2-oxoglutaramate	6.3867735054196	7.23114310716428	6.66022520190217	6.03412362742422
Trientine	5.65094381255755	5.30403598936941	5.11645650014812	5.46802418796868
Isopenicillin N	5.81610204545775	5.54388215973579	7.08216164146937	6.06064589024741
Cyclacillin	6.51968451178203	6.85591390285369	7.12810425048384	6.9257826010631
2-O-(6-Phospho-alpha-mannosyl)-D-glycerate	0.425692959099172	0.239876412613377	-0.186057214241539	-0.261565034614184
5-Aminolevulinate	6.03567652317691	6.65604684783641	5.83149730618556	6.58147197333925
Glucoiberin	2.30552748342783	1.89579618510081	1.36090034187915	1.88548632709345
Ziprasidone	5.72631971773666	5.88001232637822	5.69772061040749	5.50997617722339
Acetone oxime	7.62950512931654	7.92013643269299	6.05237138869264	7.44026790926392
3-O-alpha-Mycarosylerythronolide B	4.10338817818441	2.72318720878156	4.63463228933061	3.15559132309006
Tromethamine	3.3836710634815	3.26277476911771	3.77939445993666	3.11920041687092
2,5-Dioxopentanoate	4.82746300192084	4.18388950168955	4.18259669602125	4.53353925193907
Anilide	8.17084854504168	7.88344905223865	7.95840878767386	8.36798088973943
Angiotensin II	5.20211489637337	5.09600872379459	5.89218902901055	6.73259668439651
Sparfloxacin	5.29752442330594	4.96336779994761	4.84125511282919	3.96076964494146
Dimercaprol	3.90713066371192	3.75527645299653	4.55403306967071	3.49546289879276
3-Oxo-delta4-steroid	3.94464882547177	4.03389694762021	1.47472510541629	4.69793663802713
(6S)-Hydroxyhyoscyamine	4.7202568810159	5.78659513201014	3.92581824511602	5.47058020501746
Phenanthrene-9,10-oxide	1.8211771711003	1.66921565887114	0.712188180015728	1.0716325630396
Hydroxyacetone phosphate	7.46820833137535	7.41864295231204	7.99878062865966	8.7901266318153
Soyasapogenol B	4.32909030333579	4.08730284114467	4.23425649717831	4.14539252974872
Felbamate	0.997994986380258	1.05988528082956	0.308515015817563	1.89013826614582
Acronidine	4.96508319452326	4.96804948714945	4.65981513296012	5.52034364955513
2-Deoxy-D-galactose	4.51806620831277	5.02471793865379	5.95552223836223	6.72354867074565
Lycopodine	1.41602120215495	1.31801202126926	2.29154290823003	0.625048163711095
Bromobenzene	9.09938302245402	9.13219544865726	9.01528175380002	11.3419411857925
beta-Alanyl-CoA	2.76556477697824	2.791261277368	2.19668792960837	3.02268286341571
Sulfide	2.29290091036472	2.30395374237902	2.58135643939071	2.37792918588707
Rhodamine 123	5.90260462206184	6.46422651848015	6.66499293879945	7.08648490967703
Laminarin	7.066454849701	6.89885738797236	7.31845651825961	6.0215317679487
Acetyl-[acyl-carrier protein]	4.60822860977222	5.24544524933211	6.33444429291822	3.25616657484477
D-Galactose	5.45462077356149	5.02306951098673	4.66788530882567	5.87762150975843
Nifedipine	2.79560050002502	3.27324129277451	3.87182317140192	4.17469272035435
Flavonol 3-O-D-galactoside	6.9105547370827	6.58948725515684	6.31502257449488	8.23891484301235
Vitexin	5.62566089182502	6.17998675574795	5.37981874512046	6.91587806868245
2,2',5,5'-Tetrachlorobiphenyl	5.20201142639826	5.87215625636432	4.71823474928299	6.52048150094506
2'-O-Methyllicodione	6.49623082858048	6.03790670180062	8.4994810042444	3.77978530272572
Microcystin LR	6.99792178958722	6.83162175705247	7.83215287283384	6.98653725780794
1-Methyl-4-phenylpyridinium	3.53496938197368	3.2326542347466	3.18695086702364	2.93889502301054
NA	5.96179048022157	6.39837786147801	5.1001864625939	6.04911606809757
9,10-Dihydroergocornine methanesulfonate	3.02109938348529	2.41051926578731	0.979135629601132	2.0441168418448
D-Glutamate	9.4591180966915	9.32105571532814	8.54813390313834	8.98052066981686
N-Acetyl-2-arylethylamine	5.91347319917774	6.09446543659042	7.78741039467129	5.67984400065548
4-Trimethylammoniobutanoate	4.92836911283069	5.36725479458247	5.09339464434247	3.95185130447361
L-Glutamate	4.01911458716048	3.33623058121992	5.1652909185609	5.24070437449266
all-trans-Undecaprenyl phosphate	4.55886677763837	4.12156475762101	3.11032425943174	2.98325302354244
Indinavir	2.79758127843002	2.90171388900543	3.56215745510755	2.48629616144017
Sodium arsenite	5.1269409427141	5.56911657439213	5.26275487293892	5.54187180028334
Isochorismate	6.16705186617428	6.27447995550364	7.68425744827768	6.48412441043868
UDP-N-acetyl-D-galactosamine 4,6-bissulfate	3.97328230761048	4.59927299173435	4.1307343407764	5.36231679749227
Quinalphos	3.37489575614483	3.49747032725798	3.34613086449842	2.99854244370363
P1,P2-Bis(5'-adenosyl) triphosphate	1.74136018897087	1.79280305871663	2.9171408805789	2.58102087453534
Serpentine	6.13781141302355	6.69091022066041	6.21982159861804	5.00949162660117
NA	5.66756661340991	5.09512181690386	6.59019933421857	3.54798794604411
Hentriacontane	4.57735488126211	5.09391186647469	3.95181323142238	5.45240068639628
Phaseollidin hydrate	3.89780413920152	3.39707804754641	5.73566096450253	3.59312525037711
1,5-Anhydro-D-glucitol	5.51672225788227	4.74251197440893	6.12679354806574	4.38995980848562
Methanesulfonic acid	2.24957910717801	2.61798645722558	3.20589114949858	1.92208226097154
Lithocholic acid	2.0544917017946	1.81395699381514	1.47205624592958	0.487822649538789
Gallate	2.10958065430827	2.40094696888979	2.96049998763801	3.04258294705166
Propanoyl-CoA	4.27742315075766	4.69069828949701	3.77655409042355	5.76024099076135
CDP-ribitol	6.58141992946126	6.8303005891731	5.90731951635838	6.40020970858337
2,5-Diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one	6.42931569264798	6.14644780495397	7.18745428409202	6.43120800141035
(4R)-4-Hydroxy-2-oxoglutarate	3.86969296540398	4.05422650647379	5.12586174439584	3.22306858432158
L-Fuculose	7.83602860685824	7.4294751350686	7.79421448729989	7.44236762939785
Rhodamine 6G	2.70848643802	2.69489525856438	2.6912260601769	1.2855472488745
5,6-Dihydrothymine	4.01436435409524	3.53335595301676	4.39789839966309	4.24376894922804
sym-Homospermidine	3.53389545268802	3.39305382693408	4.20204102670538	5.30690034448401
6-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R	5.31846416070906	5.23694583958171	5.46776048089236	4.28568776195565
(S)-2-Aceto-2-hydroxybutanoate	1.49761408156105	1.51729504449449	2.74040523306412	1.54970958864421
6'-Dehydro-6'-oxoparomamine	7.36966173410489	7.15653596778825	8.78937339729661	6.40747176181913
N-Acetyl-D-glucosaminyldiphosphodolichol	7.41406320204153	6.60204939877106	7.39956776569256	6.91738412736778
3-Hydroxy-vitamin K	6.95529865306101	6.70092509530316	7.41592717143539	7.29162463804544
2-Naphthoyl-CoA	4.83601651191361	4.46081547712581	4.14154744814431	4.43054171683938
Decamethonium	7.31252684519579	7.33061883249496	6.98184435291661	8.77691789088684
Midodrine	5.97359267350502	5.13351980453497	6.49433536516531	3.27065431948918
3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate	6.91769732559012	7.16597297236005	5.82541639780943	8.98265619901177
Prostaglandin F3alpha	5.35558474237756	6.3968499932233	6.2621041941332	5.81656863515637
(S)-Mevalonate	5.58450176206812	6.04323690136144	7.73515349511193	7.35356606652889
Dextran sulfate	0.773318630693272	0.961933269857143	1.25073304825998	0.487391780511761
Miserotoxin	3.92390417835782	4.00356833820242	3.37652439015464	4.74445677758015
Chloral	7.02805116950634	7.75471791528484	7.39644351122855	7.88766174966449
Monomethyl sulfate	5.2025392829477	5.23072712929468	4.45378425950506	4.89382738461862
9,11,15-Trihydroxy-prosta-5,13-dien-1-oic acid	2.56258525690383	2.87208836952135	2.73551220340114	3.09995050418633
Phenylalanine	3.08324641441769	2.32899577636806	3.36256875810697	2.04225528979607
2,4'-Dichlorobiphenyl	3.88840503078803	3.69201771765814	4.41904165950807	4.93064742088382
2,6-Dimethylaniline	9.24375182328657	8.6684707174612	9.77650628254436	7.81419463205371
N-Formyl amino acid	4.6408200248781	4.83833959437508	4.45303678794688	2.98084550222197
UTP	3.71052918351452	2.92188748489328	4.15911742277857	2.58135196807786
Methamphetamine	0.814832456486923	1.21488786345997	2.29372037716636	1.99884703367428
Precorrin 3B	1.19625832460229	1.27527951268232	-0.0284952683557795	1.70968947834349
3-Oxopentanoic acid	7.44450055264319	7.27972551545001	7.69752441779203	6.98441361302752
gamma-Terpinene	3.29755911723968	3.75235880192939	3.68752457953809	2.4543584806766
Bayogenin 3-O-cellobioside	8.24240576591514	8.69353379254406	8.5788184390921	8.18299994856708
Nerol	4.34179439607097	4.10460196646972	2.23401855289144	4.31072986559263
Nafcillin sodium	0.347180945119785	-0.552093032608474	0.133989584203826	-1.10648896026966
Ureidoglycolic acid	9.38599599907301	9.60120503951388	10.4901499917828	9.67118949479532
NA	2.83504004720614	2.18939013018574	3.33148689760548	2.77508054732948
Deserpidine	3.98727806527987	3.99346487050923	4.8504412745202	3.5269115841577
2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate	5.19183791366607	5.08064632251955	5.07765762500814	4.11626395479504
Diethylene glycol	4.75966948411687	4.89664279259586	6.03226119551975	4.56723753658585
2-Butoxyethanol	1.96266474065088	1.60301082460659	0.435698249753104	0.848907387982162
beta-D-Hamamelopyranose	1.9788298743141	2.45212925666156	1.71181425257506	1.36595773575983
trans-Cinnamate	7.79120985646059	8.13785008263923	7.86257028582958	8.6401091325597
1-Alkenyl-2-acylglycerol	3.58315611184008	3.65457857889194	4.14574310947821	3.62025614265106
Octacosan-1-ol	6.65587670621998	6.72908423153175	5.69865595177827	5.33015694314583
Ethylene glycol	8.41551167442714	8.10440203557149	8.10647051185642	7.96951514911881
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate	3.44166688625685	2.84643534156183	2.09871610752387	3.94010058411529
5a,11a-Dehydrotetracycline	3.58620186265603	3.90091808961876	3.59802037027183	3.2866322281959
Zanamivir	1.01419497896928	0.59193606301557	1.49489212001514	-0.147938701903573
Taxa-4(20),11(12)-dien-5alpha,13alpha-diol	8.79975306582186	9.44326695738385	9.04620368908995	10.7762239070188
(R,S)-Coclaurine	3.48758612825467	3.61968801363112	2.35156978109891	1.55627047250375
D-Quinovosamine	4.24408844055155	4.67755258177311	3.83771093744819	5.81889515363497
Oxidized Photinus luciferin	2.27209039702852	1.68720360067407	2.19720574163223	3.24295719786252
7-Aminomethyl-7-carbaguanine	6.48391631861522	6.55074826067791	4.92812137186798	4.28806700153384
Buthionine sulfoximine	8.22195199202765	7.85496891022111	9.34810138500621	7.06626717448756
Beclomethasone dipropionate	5.45477489379066	4.37806801792043	5.64676989381139	4.08612743250193
Thiostrepton	4.19896865216528	3.50295634427144	4.35546008035771	3.71304050529821
Biguanide	1.66083920071387	2.24577664873712	1.71122156849417	1.09428822597382
Erythromycin	7.9814021946042	8.17457319067227	7.17555031309729	9.25801038861163
Atrazine	6.3829748663968	6.13457643896569	5.64197232386429	4.21104888530406
4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol	4.91804504667041	4.79193176595022	2.91815287383503	2.16618746258355
D-Glucosylsphingosine	7.40868970535683	6.9481821534444	7.10263491943699	5.08772107475474
Ofloxacin	7.59702992714068	7.10018548230804	7.83647905709373	5.49853526231613
Selenocysteine seleninic acid	4.07556595848016	4.23721975872859	2.90163982558141	3.74601731618727
SDS	2.54845250435563	2.08604385616948	3.03082356068955	2.99231871312042
Aureusidin	6.92653350821152	7.16047734326623	5.34782216139982	6.88553651479382
Fustin	6.38642245592176	5.7340228503787	8.22875893605417	4.37111857442061
Allantoin	3.99721366814772	4.3677477160227	4.66947382362297	3.97814754344166
4-Methylbenzyl alcohol	11.3079428339674	11.5658193055107	11.008480147613	12.562948924611
Selenite	-0.0982137900338795	0.01343472903396	0.48080244067443	-0.469716806037147
cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine	4.98372383034183	4.24197633290582	4.55449860401551	5.54103665590427
Phenyllactate	7.2775612819426	7.81136139388754	7.96231966604886	7.54916008836072
Hordenine	7.96469293589282	8.36067558848466	8.72390507882431	9.024927200457
Tetraethylenepentamine	6.95169001792766	6.65595264400439	6.97869382486355	5.19358754758069
Monoethylglycinexylidide	5.29670058656644	5.48985084212076	5.75450445227553	6.70913097098312
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)3-D-alanyl-D-alanine	6.57781751461545	6.76993969977942	7.6107540746871	6.82376964761945
Galactan	6.11516243941541	5.97218254275786	6.64238978201631	5.21672308745049
Alkyl sulfate	4.94521121391419	5.76415286174617	5.99135126592968	6.03774318436301
2-Hydroxyethylphosphonate	3.24585008239952	2.29780469602007	3.85444947571728	0.99006928487663
4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol	7.43248694145681	7.49608330212516	5.88616914512501	8.92899318611239
Chlorzoxazone	4.29750037545016	4.56085366193128	5.31846375451833	4.85472935389481
12-Hydroxydodecanoic acid	4.41121376525292	3.8439571101104	5.11182247754065	6.26475194008697
S-(3-Methylbutanoyl)-dihydrolipoamide	5.50627561891792	5.27459131282747	5.49209888464235	6.32688294127206
2S,5S-Methionine sulfoximine	5.0229959716529	4.82772580493119	5.39311303288575	4.48065875899139
Protoporphyrinogen IX	1.04843207554987	0.70982825972088	1.17529760511106	1.03620386602212
Rocuronium	4.14734655227686	4.0676806235156	3.68187404886489	4.33393297950678
Prostaglandin F1alpha	6.22460512022032	5.78993133268701	5.95365608971319	4.40900015885636
2-Methylpyridine	7.46162821767141	7.09313343436528	5.05619715108357	7.43075902236766
Gibberellin A12	2.45838438394063	2.57066460983496	4.04444835411703	3.92857148661414
alpha-Terthienyl	3.69888867299281	3.61463738752093	4.61310940608527	2.35299153199603
4-Amino-2-methyl-5-phosphomethylpyrimidine	0.113667525629273	0.419109111158441	0.320748290335232	-0.11557047158521
Pantetheine 4'-phosphate	6.99309718903693	6.80776502676203	7.13805182831339	7.07879274330252
alpha-N-Acetylneuraminyl-2,6-beta-galactosyl-1,4-beta-D-glucosylceramide	5.010227056818	5.27061297113371	5.06365572955309	5.93410657952388
Cholest-5-ene-3beta,26-diol	6.58204952767547	7.14954807849749	5.52717492315549	8.79008473538588
Anthraniloyl-CoA	3.87361692641771	3.77837540298285	5.32114084974349	2.84748665498386
Isoalantolactone	5.42765240539779	5.47575311468964	6.21856603324075	4.75587032585244
4-Fumarylacetoacetate	6.95416532820445	6.69745115051982	6.81237200968998	7.15218107862195
(-)-Sympatol	4.53167779472836	4.32046609733948	5.172102076324	4.61606584244588
Trypanothione	6.69732110790954	6.91719074386804	5.59900355025929	6.73407241587764
Vitamin D3	6.30794178113069	6.01974759105043	4.51031435242604	5.91986330622932
S-Methyl-5-thio-D-ribose 1-phosphate	1.81885994745224	1.503998669243	2.18381368907452	1.62522078497687
D-Mannonate	5.61884626582782	5.9555142714151	4.91782853486	5.6211232406912
Diazepam	0.0280356202287919	0.575448077035218	-0.866521550142851	0.00374253012312376
dUMP	4.44312178540778	4.40399546609627	4.99323697193664	4.47265695497138
N-Methyl-L-glutamate	3.89513248133292	3.7085179181249	4.88772358135385	4.71011429581986
Lipoamide	6.75208414558054	6.97044889384387	7.9699356810463	7.90115216831436
Lucumin	5.58696738888299	6.08694479602313	6.34743536208679	7.34646650434305
D-Ribose 1-diphosphate	3.80555590625621	3.36723787410216	2.9324430137421	2.6953937062435
beta-D-Glucose	4.68559279338489	4.3691666882495	3.75842933250458	5.2312081058804
9-cis-Violaxanthin	5.36837012055672	5.66182216606912	4.86063258944104	6.63758372655933
Sodium hydroxide	2.97393597140241	2.06357606137099	1.72121789633203	2.74605367358544
Radon-222	3.64031319052034	2.8810384583229	3.3380680403527	4.49071285011487
L-erythro-4-Hydroxyglutamate	2.51461277100049	2.35152015619444	2.88716748381328	4.04421069872547
Arsenic acid	1.92996252704142	2.12759140890741	1.42003272741393	2.73773093946291
Fenoprofen	3.95091997377918	3.7150771351261	4.73189133805082	5.46312401361687
2-Deoxy-D-glucose	4.96294522908366	4.90058383863215	5.31192196967938	6.63959116782299
5-Dehydro-D-fructose	1.86370565768206	1.50701289074076	2.31981497929121	-0.464516680795958
Acetanilide	5.93570334839078	6.08392438077145	4.36392792581646	3.8529049835679
Pteridine	3.6643422720371	4.2832053191947	4.94011544990722	5.57332059894033
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid	5.62216471917504	5.62613204601917	6.07275810357311	6.21875398444429
S-Hexyl-glutathione	5.28510200833709	5.37288827475563	6.07056294571692	7.14932876503822
NA	4.25193055853838	4.46737929851716	4.69954050091618	4.46724242753231
9-cis-Retinoic acid	1.11014724792848	1.39528879121606	0.905229434822956	1.90536940209049
D-Glucono-1,5-lactone	1.80463737185922	2.68706261224812	0.82941055179258	3.1414739289591
Pterin	-0.0813157219583207	-0.686611365390113	0.173011687587941	-1.53333291436992
1,6-Mannan	7.72409449908193	7.76412382979334	7.65810040909486	8.59354942310882
Hexanoic acid	4.27866799329634	5.07946456871406	3.51053900068423	5.23957336913792
4-Methylumbelliferone	8.87279462172817	8.65718599732531	6.91258310309691	9.16507688515756
all-trans-Retinoyl-beta-glucuronide	2.08823240493709	2.20535014594466	0.652352313796887	3.91889492447712
Cinerin I	7.96381141659456	7.9513143245487	9.33840267185268	7.84416241785519
Resmethrin	7.1522392720958	6.19272630943368	7.33966390280899	5.24405839974633
2-Hydroxy carboxylate	3.48502319726805	4.14000670208616	2.05120132920449	4.97043153833486
Coproporphyrin I	6.42817108886486	6.36203373027538	6.27573155503299	7.18074589368247
Gluconapin	6.16276925846579	6.83299082778757	7.19868174996529	4.71214826056737
(+/-)-6-Hydroxy-3-oxo-alpha-ionol	4.70655219514793	4.61420064671534	5.74632159344547	4.91172542153947
3-Oxostearoyl-CoA	8.01396355490258	8.00788861323384	7.39348684938354	8.26114066571962
Selenophosphoric acid	4.44093471350965	4.55600717324564	4.92836313268209	5.0041233544107
4-Hydroxycyclophosphamide	9.05547746659742	8.96559183811551	9.35752963079332	9.73976953359658
Bretylium	2.60851960834151	2.44971410608067	2.0460152556557	0.54206278399381
trans-4-Hydroxycyclohexanecarboxylate	7.62463578334757	8.34498331408669	8.40746387229051	9.00715563334138
Sulfasalazine	3.95198497445776	4.13754582617533	4.2637854089646	2.71217908078933
2-Hydroxy-5-carboxymethylmuconate semialdehyde	5.7084990182826	5.6161979900103	5.56703011485796	5.24503173318443
Hemine	4.85665102463501	5.23792918171856	5.36318737348431	6.04084976991333
2-Isopropylmaleate	4.73371138742994	5.09972211021595	3.93688991239808	4.77562593174977
alpha-Cedrol	4.82384523126139	4.85389509579775	3.97517748926455	5.78250989758581
Triacetylene	6.83557786262127	6.01536051052809	5.23357327675712	5.48570053449594
Sodium cation	5.0628785287395	4.87230711951518	5.5845059368618	6.03913497278501
Bacitracin	7.71786116425573	6.8564431365364	7.91844745078341	6.39006361412877
1'-Acetoxyeugenol acetate	5.22698969019841	4.98443816502044	5.31140440792299	4.45978293016444
NA	5.34861309268017	5.14673766646506	5.50428463482835	5.87356992660647
2-Hydroxychromene-2-carboxylate	4.89303919063029	3.86278675754598	5.76583289823922	2.907217304589
Secalciferol	4.1504839319137	4.05537868917587	3.64417503220225	2.90239391155001
5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline	5.41582310419984	5.98928391897417	4.76169201054351	5.50602291354765
NA	6.98584583557824	6.19223470200915	6.84338912253687	7.25518725947485
CDP-choline	6.62771577690262	6.54168239251357	6.81262668545652	7.22880220953861
Violaxanthin	6.99201116766702	6.90216202649234	8.01471292916926	8.99052656504464
DL-Glycerol 1-phosphate	8.46548854183936	8.30501107252542	8.84386770181071	6.97232279143076
S-(2-Hydroxyethyl)glutathione	5.71408406886345	5.9413801715212	6.19071325674613	5.27535004072484
Lombricine	5.3114526691643	5.99088628733968	4.39820340062089	4.61191101929905
N-Carbamoyl-L-aspartate	8.10557731252492	7.75420551012555	9.5369360160047	5.56247696952617
Tetracaine	4.87186076430895	4.81150557450745	5.69341766068177	6.21038515683397
Deltaline	2.98356248367264	2.80507774514398	1.90172030471303	2.51601108667639
7beta-Hydroxysteroid	3.21420895268592	2.97578888725231	2.45021610960851	1.91781542016805
Prunasin	3.69097075755971	3.18166589473927	3.93504912351288	3.02097270613522
Scytalone	2.13243434295759	1.3867240640712	2.83120027052822	0.245865229158598
4-O-beta-D-Glucosyl-sinapate	7.83636870639654	7.51995667008861	7.86014252424103	7.47879204871863
(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid	3.81222866941334	3.05722270492942	3.77570705260911	2.45171158043301
1,2,3,5-Tetrahydroxybenzene	7.23794359608437	6.73370520509046	6.82162425309217	6.14670485950897
1-Naphthoic acid	9.76816312658226	9.8740165605934	10.080229285686	9.86829432037311
3-Propylmalate	4.19342701169042	3.94651290520598	1.45490793721056	2.88592339111289
2-Amino-3-oxobutanoate	5.74021711688749	6.15877486446817	5.27160565501565	5.60655002697106
Trioxilin A3	3.84941397253117	3.87318399126498	4.39565519356441	3.58628863874514
L-2-Aminoadipate 6-semialdehyde	10.838457614299	10.7298343922624	10.3971488960919	10.5425411011723
cis-3,4-Leucopelargonidin	2.84217042095624	2.71903897179252	1.56965597327527	1.97991264424212
Urocanate	7.35698265856096	8.04898633925941	10.2591248114754	10.8508842840637
2-Methylcholine	6.73920554635807	7.24341010502199	7.30094735776211	4.57169472467878
Alditol	6.86233261959701	6.77754464298676	5.2218974513452	5.13511065196455
Alangicine	7.04936245519805	6.41282784340902	7.44913692450482	6.99236551283101
N'-Phosphoguanidinoethyl methyl phosphate	6.22595011220994	5.98284006001328	5.30084338533139	6.55688856919048
Capillin	6.21638016295664	5.9901977671369	5.59812496475039	4.81695099986392
Stachydrine	3.21421657952053	3.16760198850843	4.45247957813386	2.66822711472044
(Alginate)n	5.90407121263415	5.64881229858655	6.77332775607507	5.53582332207363
Aminosugar	4.25057538595652	4.63036303692873	5.57777487877754	3.08100427453829
3'-Ribonucleotide	10.6803702900758	10.3132220478442	10.8187387382985	9.2603965955049
Acyl-CoA	6.46478690647008	5.86580838089042	7.0050078812836	6.96045589544344
(E)-4-Nitrostilbene	6.68103785649207	6.65651389255113	8.22521570484893	7.38155549214733
Lawsone	0.560695765302404	0.472018379066374	1.18108261131285	0.863820263317182
Toluene-4-sulfonate	2.34507243585581	2.31086263669142	2.40224763427566	3.88646664236157
6-Chloro-1,3,5-triazine-2,4(1H,3H)-dione	3.04667860370971	3.67980806419062	3.57572129509467	3.62592560122997
Hydralazine	3.82584825594085	3.84039613608956	2.63418008009604	4.66387269173218
Methylnitrosourea	3.86397436944813	3.06442689202307	2.39446003684081	3.58099209734747
Diacylglyceryl-N-trimethyl-2-aminoethylphosphonate	6.28728191345241	5.85767859424015	5.39567780558207	4.25543587273007
Elatine	4.52538578488761	4.5831511984188	5.7944218160219	3.3512689238375
gamma-Butyrolactone	4.40284394858662	3.28385929782573	4.7131658652601	4.4919514268873
gamma-Amino-gamma-cyanobutanoate	7.37912511845947	7.67500077290717	6.30075119499008	6.59061503512752
Tetrahydropteroyltri-L-glutamate	0.782117592283897	0.751940599412127	-0.271020113021653	1.13482307686245
Butyl acrylate	4.85343599200908	4.71499579923998	4.04364226980092	4.60849212775036
Fatty acid anion	6.72680573854747	7.4338069931016	7.59852383478588	7.97006805939322
Emetamine	7.14941492290174	7.30073645855502	7.39547300158119	6.51838737879249
(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate	4.588294739568	4.29942424531299	4.84576093710692	3.94643052218501
8-O-Methyltetrangulol	4.13277233508386	4.12987934523404	4.87755527287455	4.56541098788666
beta-D-Glucopyranuronic acid	4.63555243118372	5.28641664020474	3.56030280037555	6.23448054720447
24,25-Dihydrolanosterol	4.13784265404308	3.78822704360726	3.88691790760387	4.96701638922163
2,3-Dihydrogossypetin	4.15078077913615	4.007934243325	2.99645717559871	3.45646422286153
Traumatic acid	2.2923606471384	2.23476324777699	1.97575753473182	1.94686483860897
Calcium cation	4.60681010203557	5.16866819600631	4.6418913009847	4.6505992238111
3-Iodo-4-hydroxyphenylpyruvate	5.46823227361471	5.15834018520008	5.62698412997539	5.20590396855973
Cinnamaldehyde	3.88558741196178	3.54683630933962	3.7585208829968	3.86584996764409
Phosphatidylglycerophosphate	2.77334945013154	2.25763025369031	3.46312825469499	0.715493632227503
N-Methylphenylethanolamine	1.73872914827953	1.5749515287955	2.16162236446902	-0.465707880188919
3,4-Dihydroxy-L-phenylalanine	4.22435223707857	4.24214972832199	5.41503248784628	3.52281431454215
3-Oxohexadecanoyl-[acp]	8.44526403327124	8.38378805954456	8.23491429427888	9.98880169381836
Leukotriene E4	3.88299939967832	3.82149184057849	4.00514374870567	5.72605746269419
Cytidine 2'-phosphate	3.72667830782543	3.67846811424015	3.0571279580199	3.61358438252582
Lubimin	10.5627742677117	10.1589007011889	9.96029094990522	9.24620214921533
2,6-Dichlorobenzamide	1.08548824721309	0.471680476845775	1.55598604650812	1.27024282531033
5-Methyltetrahydrofolate	5.285055792718	5.09774469924815	6.74885908431191	5.77092851495138
N-Methyl-D-aspartic acid	6.32899759784724	6.05886895890972	6.00070645037301	5.5750786860194
L-Ornithine	4.04274501503017	4.27791664752422	5.85226842012011	5.13561066219738
(Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide	7.36737916624395	7.62650411506888	8.45176493868105	6.96263661534159
Warfarin	6.61087458264482	6.32321613437076	5.3682736372445	7.17448232907612
Biotinyl-CoA	5.10663551580069	5.74345476587827	5.3175361519271	4.58917345578746
alpha,alpha'-Trehalose 6-phosphate	2.66530716950119	2.75099440405967	2.47184676556416	1.53238288583278
Convallatoxin	5.64670031173504	5.75059417045673	4.23023546616753	5.35204148786749
Carrageenan	4.3584339551317	4.90175885207091	4.13353094618656	5.19877233234399
Deacetylisoipecoside	3.22809947179778	3.46582707013031	3.2441830761744	2.86407591658993
Estradiol-17alpha	5.30255634367608	5.71439400666125	4.47132577734934	4.50027076276779
cis-3-Chloro-2-propene-1-ol	6.15872694409088	5.90443197135063	8.35359039350167	6.71632782184245
dTDP-3,4-dioxo-2,6-dideoxy-D-glucose	4.84166634764706	4.78385149551358	4.41167345472862	5.63567821154237
alpha-D-Galactosyl-(1->3)-1D-myo-inositol	6.69753527061032	6.46900769774286	6.9522583630647	5.11267318216586
(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside	-0.0220669742647335	-0.729486106159274	-0.980590983228945	-3.27005007621071
1-Phenanthrol	6.47695422875475	7.04471889670033	8.83916844583185	8.30166605182121
3-(3,4-Dihydroxyphenyl)lactate	3.85801142937563	3.2667760412561	3.85992421253402	2.25124405940291
Carnitine	5.57307803272401	5.96911844955055	5.97407413183515	6.34614810321784
1,2-Dihydroxyfluorene	7.29523971177482	7.2686655427478	6.95286044448421	7.68946191025138
L-Norvaline	5.27911740414616	5.38230691950033	5.56862253184653	6.41111676373648
3-(Hydrohydroxyphosphoryl)pyruvate	5.17785321759752	4.92927182368666	5.80568755864616	5.29280123165139
Mercury(2+)	-0.260318633986333	-0.57089968735895	-0.0454154168804693	-0.436272178189702
Timolol	2.56555833575629	2.69169543649005	0.923234588833643	2.70186637014905
Aromatic aldehyde	6.49830515770036	6.11282768821952	5.83935387833035	8.12253258320785
2,6-Dihydroxypyridine	2.16813415177527	1.70559206597812	3.54337249781306	1.02398837824
Peptide-L-methionine (S)-S-oxide	4.77523467632466	4.34101044571039	2.44833548747456	4.51654796710225
CDP-glucose	5.6080640120858	4.54981616979282	5.80954201271143	4.59966827637175
N-Acetylphenylalanine beta-naphthyl ester	4.2919743901039	3.97174938658569	4.0878614759029	4.74266510124378
4-Hydroxymethylphenylhydrazine	3.29751502094109	3.21245202588063	3.8717892690754	2.56230382954069
(R)-Pantoate	2.07765384966127	2.32617039457044	3.71044809842803	2.35177013474334
7,8-Diaminononanoate	5.52850369242774	5.38449183744703	5.52441652885202	6.8070826681464
Cerulenin	1.18528411196547	1.56632520303419	2.18838780500464	1.71456126106173
1,3,6,8-Tetrachlorodibenzo-p-dioxin	3.14953746753869	3.63645715139847	3.51024906300132	3.29030153203051
3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate	4.77685741411048	5.66992275862941	5.06810875886614	6.36604478248474
Gibberellin A5	3.06953114913464	2.78293629455295	4.24684558338245	2.05098720464449
Hetacillin	4.67420215229325	4.44549151528371	4.94130126297772	4.55523421563799
Sertindole	6.72036810988861	6.69156605660549	6.12531222980892	8.96655231946355
N-((R)-Pantothenoyl)-L-cysteine	5.03619754995462	4.45198832808678	3.59102690137609	4.09676602007074
Phosphatidyl-N-methylethanolamine	5.27452491167302	4.82281635914805	3.01535539783007	6.54537464254488
Dimethyl disulfide	8.19777214249595	8.38414156573485	9.46524287456538	7.89106423572502
Neomycin B	4.7773983026391	4.9853113460304	5.31768932551455	5.866793495448
S-Sulfo-L-cysteine	5.57091174713222	5.28980309762168	7.86803468079207	4.50906569879906
2-Dehydro-3-deoxy-D-fuconate	1.03218020786656	1.18253466961065	-0.355045490760619	1.12513826058262
beta-D-Galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R	5.06148043621474	5.40762290896534	5.64515083811468	5.81540944466025
Phenoxyacetyl-CoA	3.47999022747562	3.46861708354838	4.71550723465209	4.01146315354994
Zolpidem	2.55197356496847	2.39141074792045	4.07875220098532	0.890090919839098
3-Sulfino-L-alanine	7.00473330506276	6.88038321634429	7.93673539845096	8.23311286392553
1-Diphosinositol pentakisphosphate	4.95691715428232	5.49213696406582	6.514623108481	4.34240506505618
Sulfamate	6.89064267856846	6.76974298436977	5.80605303724022	6.74056212597907
9(S)-HPOT	3.18301756760558	3.22695399723035	5.07673826009557	3.72282149022636
Mirex	0.19559554624652	0.116954251799889	-0.476529581945424	0.339690914341248
(1R,4R)-Dihydrocarvone	5.32587609505365	4.72839275393376	5.1712261752775	7.3527027728251
muco-Inositol	6.88641786126911	6.54992036216924	7.40782928003845	5.88277637855645
Kaempferol	10.0892097204622	9.42766437597849	9.72601536363637	9.78313917419096
Anabasine	6.77438186698671	6.65732467355405	5.7890557219987	7.41557195493898
(R)-2,3-Dihydroxy-3-methylbutanoate	7.12087353297183	7.58786859638863	9.81501850055615	8.66043810798661
Tris(2-chloroethyl)phosphate	3.76850422199826	3.98410734678131	3.16966494872362	5.84670427719355
NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3LacCer	5.70570976283306	5.66229989466767	6.40151476037227	6.53092104081423
D-Ribonate	4.04934374338305	4.36640179575896	2.86231337199486	3.94926002555964
D-myo-Inositol 4,5-bisphosphate	5.84411273962735	5.47537754984593	6.74547061591537	4.60587752290965
5'-Deoxyadenosine	2.6328816915572	2.57141001434715	3.67039485395823	1.5054534469241
Quinapril	4.23250083301581	3.54806420154817	2.50732486377729	2.99173093010397
Silicon	2.08066838861432	2.19277409883256	2.95707641088553	1.94543298160048
2-Dehydro-3-deoxy-D-glucarate	5.09154644892987	4.3809394945856	4.51383277168105	1.26656172324663
erythro-3-Hydroxy-Ls-aspartate	5.90491222766229	5.79551620837581	6.62170467687977	6.1628896709109
Acetoacetate	5.11513174075292	5.50332128546578	4.80928067708589	5.35373781331623
N6,N6-Dimethyladenosine	3.72261229370264	3.21826795752974	4.70647929283576	2.37300344613738
Glutaminyl-tRNA	4.52263736338908	4.69134359721729	5.04733448732245	5.70947814691674
alpha-L-Rhamnose	1.71419475686231	1.76665353169051	1.0589505782736	1.83096958122567
2,5,6-Trihydroxy-5,6-dihydroquinoline	4.55485085808676	5.22676026111794	5.84070496561707	5.46040298506529
Chitosan	1.44886309853225	1.68950881055272	1.43498220983215	2.3898606486442
Vernolic acid	4.96906819443016	5.3901137381043	4.99685834931237	5.90544941999673
N-Formimino-L-glutamate	8.50209374891781	8.28654973095443	13.7713817583508	10.3288162710013
Glycerate 3-phosphate	6.40841301109996	5.8987254639444	5.50157094585246	5.61157609762013
dTDP-3-oxo-4,6-dideoxy-D-glucose	7.96203864843432	7.94487040865182	7.93054394525736	8.57688187833017
3-Aminopentanedioate	7.70577582431845	7.44163468126235	5.80235736330475	5.83955495648491
Dermatan 6'-sulfate	4.3400843286646	3.972304722598	5.62092278516787	5.23639571934392
alpha-Curcumene	5.72699748102654	6.60109011231275	5.35186211129107	6.18124499661753
NA	1.34467453377226	1.60078469805236	2.6033547500608	2.96901856757348
3-Deoxy-D-manno-octulosonate 8-phosphate	6.78755548810507	6.95961440212468	7.28517409583131	7.38937557598331
Gatifloxacin	3.56175013148315	3.65222924630013	3.32428528856617	2.8338994544487
NA	6.88101903965287	7.29513413452321	7.06985471283244	7.55305730010107
(1R,6S)-1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate	1.25768481811221	1.13876534568085	-1.39902126456399	1.99494364231036
Oleandolide	7.29400543436099	7.26269124616298	7.52556798435717	7.84201669841137
Cybutryne	3.99401781025855	3.69840020302609	2.99133205465718	2.70154286366703
Glucoputranjivin	7.85179673666406	8.11776160258765	8.09609261850585	9.38549902557514
3-Methylindolepyruvate	4.9613200888583	4.86797909041003	3.84499983688013	3.64135053049171
3-Hydroxymethyl ceph-3-em-4-carboxylate	3.7238525471606	3.42088425046893	4.02979470060886	3.08315191685538
Tetracenomycin X	5.99654200078414	6.12378963190577	4.27973046498436	6.46835084636592
6-Sulfo-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O-alkyl-2-O-acylglycerol	4.88350652961869	5.00857718512655	3.3234173493654	4.52281477584195
Phenanthrene-1,2-oxide	3.7475664444496	4.51940014113029	4.68219778889379	3.42754442097005
L-Erythrulose	3.21075847847738	3.69522568905649	4.94384368065795	4.47699625100075
11-cis-Retinyl palmitate	9.8201204298898	9.72882773532541	9.08243743105524	8.14216778714408
Spironolactone	3.1007054988557	3.43695245709701	2.50036861757665	3.68259973502647
Cephalothin	6.11830300114006	6.11105845672072	4.34774312265102	6.57458670875665
Entacapone	4.57717062064084	4.36708905852032	5.17070848173243	5.71721050912901
L-Tyrosine methyl ester 4-sulfate	2.96429039638494	3.11554739598133	5.01298986482485	2.85996065378134
Enterochelin	2.21961802154547	2.05245666814392	1.32565662559839	1.13130881040528
cis-4-Hydroxy-D-proline	2.02274138173039	1.57979907882146	0.150110278114484	1.368242200081
beta-D-Fructose 2-phosphate	2.18791073294886	2.39248800912682	1.80549055915193	4.51750452913985
L-Aspartyl-tRNA(Asn)	2.00752903557259	2.58526641020358	1.82333249615209	2.17445323570854
delta-Carotene	6.37229184820411	6.11378012986599	6.33175578077764	7.1187184466968
Dolichyl diphosphate	4.52647673863835	4.78528886179232	3.25739239263822	5.04411302197792
Aldoxime	8.99828485841592	9.36573106976077	10.7565102527411	8.14683953584781
(S)-6-O-Methylnorlaudanosoline	6.26647736579112	6.09966625200157	6.32902619742832	6.71225635128079
Fenobucarb	8.29639509381559	7.88119687543109	9.34560518213272	7.43320842842836
16alpha,17beta-Estriol 3-(beta-D-glucuronide)	6.00543728677937	6.38061784429083	6.58586639926488	5.02145857627732
cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane	6.69093482471239	6.8417714418356	6.77630223463886	7.53945985191191
2-Deoxy-alpha-D-glucoside	5.93449479145846	5.83372002618996	7.9459465555787	4.54247313867263
Gentisate aldehyde	4.19588987260675	4.91436634703583	3.47742546106274	3.49206303556573
Phytol	6.84705340650679	6.89403141126675	7.18857035337735	5.10029602486551
9(S)-HODE	4.98388871857644	5.36465470773767	6.28792075016484	3.93094079677203
Acetylhydrazine	7.0675684752285	6.8980794153585	7.40048688284098	6.88743593825188
1-Methoxyphenanthrene	3.4017460365466	2.33131262463724	3.63773653375216	2.09891963570294
alpha-N-Acetylneuraminyl-2,3-beta-D-galactose-1,3-(alpha-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl-R	7.00846604190667	7.33381387415072	6.04089890653918	7.31215289439923
Cycasin	4.37605328761462	4.17992885388318	4.7389495019187	4.69367548731426
Nebularine	3.22770082927536	2.87488545127067	2.94149592058181	3.013919186157
Cyclosporin A	1.15549020745899	0.616701027228971	0.719567200076337	-0.290796118452682
all-trans-Neurosporene	8.23940148812666	8.44840305134733	8.6956286664223	6.30947887610466
Cholesteryl oleate	6.03853980932877	6.44010765729246	5.48316800272485	4.90684859707655
Carvacrol	4.88830013633196	5.19185571139476	5.84081578676028	6.29871616422047
1(2H)-Phthalazinone	6.39283522023702	6.58392270446955	6.04770109492834	6.07135214518072
Plastoquinone	5.10703135765843	4.92033927438679	6.51293318340731	5.63113564169401
1-Nitronaphthalene	2.37943300561385	2.85404267699822	1.63638162517387	3.54123752986541
1-O-Hexadecyl-sn-glycerol	0.75386788380399	0.529081195363854	0.765219804824781	-0.0791617217371222
1,4-Dichlorobenzene	4.58384282198469	4.8076100620448	3.56792811678861	3.55845916656617
Cyromazine	4.37442684095929	4.42022680868882	4.8310186707767	4.19263602670254
L-Adrenaline	2.88352858063753	3.02346728631398	4.51776484616807	2.6616406260103
Haematoxylin	5.83444719113291	5.3467836629336	4.59366066394697	3.9403881383109
8(R)-HPETE	4.3690969315683	4.50214883742141	4.42502186065375	4.39826639594236
Phthalate	6.65109826816398	6.51997755758196	6.67034860439395	7.23566644679616
Cephamycin C	7.58254407515635	7.79366003582804	5.65446773327637	5.0143318374815
TDE	3.74979004416724	4.19474199732481	2.72953135921978	3.02320798072861
cis-3-Enoyl-CoA	3.24970649090152	3.05231803957927	3.60620828790133	2.21470307318971
Apo-[acyl-carrier-protein]	5.28671388561612	5.5443616390545	3.50798203892587	5.0446539285962
(+/-)-2-(4'-Isobutylphenyl)propionitrile	7.85037926651552	7.62041976377929	6.4002462388043	6.15936261605942
Fensulfothion	1.5305011479392	1.53358552749467	-0.0423793672149084	0.76343501215578
Uracil mustard	3.32519070595514	3.37690767129586	3.80630789502278	2.86260920625204
NA	3.56849476922012	3.98581685516692	0.612145383797397	2.95698384400422
N-Acetyl-beta-D-galactosaminyl-R	5.74964191608532	6.0319581157778	5.69461919475405	5.5643852833812
NA	9.76665592393943	9.44246987359684	9.37725134080582	9.36061077863198
2-Oxooctadecanoic acid	4.07217407687636	4.09199859378479	3.10285193566617	4.91947068582921
Cefoperazone	4.14699919576276	3.57367981628041	2.96487296350797	3.06553297047076
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol	1.59380957120359	1.44733399977049	1.53601674259932	1.89421486599981
2-Naphthoic acid	2.9170052879403	2.97316236763053	2.6207362127094	3.43956527648446
Arsenate ion	6.53746992402447	6.31930204717343	5.09375997734515	6.13796020882238
1-Oxa-2-oxo-3-hydroxycycloheptane	3.50935924512728	3.98108608707594	3.24302799646444	5.04577933273787
Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate	4.0270570089844	3.87002646135093	3.7744272261124	4.63498195846378
Prostaglandin E2	4.29392111032267	3.44737286709689	2.40582552837273	1.92022069756598
Glutaconyl-1-CoA	4.87539895120231	4.76657042779928	4.34356992903154	5.82635916311094
gamma-L-Glutamylputrescine	8.23923021911917	8.43402372585303	7.73223623237269	7.11575708644738
3-Butylidene-7-hydroxyphthalide	7.49242281251279	7.12587964955688	6.35295389127955	6.7197661120165
2-Dehydro-3-deoxy-L-rhamnonate	9.01717991147853	9.04946947953025	8.51313643151084	9.34609663275962
Podorhizol beta-D-glucoside	1.29116097435185	1.65227057161893	2.88770915333759	1.93778884438349
L-Mimosine	4.07457123502105	3.64055036789858	3.05913172805513	2.47494818454525
3-(2-Hydroxyphenyl)propanoate	7.08620766665457	7.37111541131786	6.88805598629043	8.13028683862427
Fusidic acid	4.39232495725639	4.18044079094806	5.1224628268483	2.82837970405578
Bradykinin	5.63616140007598	5.29391987055071	5.22225030295156	5.71364625960339
Chlorophyll	3.70250198309837	2.97437265335917	3.86377144387248	2.867754936667
Raffinose	1.26219131294039	1.78965699568104	2.06498268080806	0.940763906402119
Estrone	2.58600684270908	2.77567175437084	2.6202769468362	4.17565005341355
Theophylline	8.79451611531309	8.65484270811291	10.3683025334084	8.05723395450282
3,4-Dehydrothiomorpholine-3-carboxylate	4.4768288810665	5.31247183304996	5.26418781218096	4.44968183708534
L-Arginyl-tRNA(Arg)	8.57596343227449	8.69574982460343	7.94333432584189	9.56842793755502
Azlocillin	6.7346010311552	7.11254962553836	6.98146985102076	7.57985250406905
UDP-D-xylose	6.4051618758084	6.90640607590944	5.58208746037641	7.95739199825316
Ferrocytochrome b-561	8.24706447909804	7.83192151001353	8.26774241597552	6.82287396381117
Dantrolene sodium anhydrous	1.81968258150451	1.94822600301012	0.891638450390508	1.8103588935912
3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA	3.78001757095487	3.7173589562636	4.25297092899227	2.57796108310494
Phosphoramide mustard	4.37343773252933	4.25119272022895	2.86817509094338	4.00675799504238
(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid	3.15574046382703	2.43477294498983	2.8736555681082	3.3046744046852
(+)-Borneol	4.48703878408732	4.60140835148859	4.4398070829928	4.67684532014788
Cordycepin	0.834290725531916	0.209682830837523	2.74187949624208	0.904929146808846
3-Formylsalicylic acid	2.16569204132561	2.38560407254545	1.08080891673929	1.86834014713529
5,6-Dihydroxyindole-2-carboxylate	6.22156201940949	5.91168772898439	6.88086216080036	5.79908447421419
2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate	5.48304159582858	4.76121192776165	2.69486748654194	5.196858274613
Nonanoyl-CoA	7.60792964505141	7.51911903245604	9.58872320093434	8.34253961908149
Zingiberene	4.33094284430084	4.11884789412781	5.33363459359781	4.83095541110849
2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone	4.23092020902305	4.30675029508288	4.89049325731508	4.49492273532698
Styrene-cis-2,3-dihydrodiol	4.15766357603741	5.11940532653391	4.11609086575372	6.10287577825822
Tuberonic acid glucoside	3.08328953417104	3.85471131716281	2.20372564451286	3.99472815054708
alpha-D-Glucose 3-phosphate	5.49823261688583	4.61475112985004	6.53739314099697	3.25289647724773
Gibberellin A53 aldehyde	2.64224126001226	2.53541150651972	2.70276815463247	1.97815537974178
(-)-Borneol	5.99118656629146	5.66648649763559	5.8298831526591	6.87724373810617
(R)-3-Hydroxybutanoyl-CoA	4.64459138774753	4.83316512264534	6.03651036543538	4.54561432545869
L-Selenocystathionine	6.54946787143917	5.86128911800062	5.10166071774776	5.1515805810673
12(S)-HPETE	7.49589275298611	7.32035145913383	8.15161978513704	9.15778778166713
Harman	4.16756648500509	4.66109768426288	4.98988128610373	5.14229838847135
all-trans-Phytofluene	4.14056412865192	4.57297161151796	2.9784665901751	4.25160229394207
Azadirachtin A	4.90694955068127	4.36924909989279	4.38131950383116	3.79580213076569
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate	3.68281691881073	3.66041504587536	2.52140924204544	2.42688263410825
Pheophytin a	8.20516815353398	8.2276422912146	7.37865594631462	8.26622294084002
Bowdichione	4.87265590249052	5.02727759478427	5.64813471542616	5.36367528239845
Albendazole S-oxide	6.73765526822867	5.9017533153735	7.03750889348263	4.7466615488962
Xanthosine	5.75675096105099	6.01683569169688	5.24387848102663	6.13444988337228
D-Arabinono-1,4-lactone	7.83137633740487	7.18928559896794	8.31129242356834	7.76170859452231
NA	4.58194648684242	4.01726912247343	4.96308733016263	4.44782931582055
beta-Alanopine	-0.356089184699251	-0.104022365426553	0.74001415584081	-0.887141183804174
Perindopril	6.21836094191238	6.41518200136769	4.08462069271042	5.22640192663684
Brassinolide	2.93271964563523	2.31531156879842	3.38192551717807	1.99798399952719
Demethylmacrocin	5.99478299283489	5.47075893583211	4.88345267146212	5.32654642511422
D-myo-Inositol 1,4,5-trisphosphate	3.05221532693399	2.67251112894709	2.80260781267726	3.24837884003229
Desogestrel	4.81105618433179	4.7387437890122	3.76552542396884	4.14813085970082
2-Propylmalate	3.89204661209078	4.03990457989398	5.87409114611045	4.32523382150473
cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol	4.50848084838564	4.01674342856173	3.8805080761216	2.91071334133332
Octane	3.69042878238568	3.57077331284557	4.03304784493161	1.9214361321161
Fluoride	3.03238951457205	3.30103925512027	3.45676017928679	3.28258955460944
22(R)-Hydroxycholesterol	5.39281492134425	4.96670807778704	4.60291436707709	6.02046752396378
7-Methyl-3-oxooctanoyl-CoA	2.56694737553111	2.78038175838286	3.30566724822613	1.84922507889838
Orsellinate	4.4299142711613	4.28817823973235	4.74601136457329	3.97400935348278
D-Glucuronate 1-phosphate	4.39930787037018	4.60955667358839	4.42374113899965	3.67568186791638
Flavanone	3.7227589987648	3.16780197098311	4.12669748401224	2.86377530563547
NA	8.48569579213847	8.48346364147666	7.8375418770846	8.79161475864765
sn-Glycero-3-phosphoethanolamine	1.26119880869116	0.580009653668051	1.37671148845414	-0.652208706302426
Fluo-3	5.06236898379816	5.13469063401566	5.85419350936281	5.28941187853636
10-Deoxymethynolide	2.58177174088758	2.26866451613031	2.71066963171165	1.38425249671763
Xanthopterin-B2	2.31789810412449	2.47202430060965	4.21556622421995	2.0801270008201
2-Methoxyestrone 3-glucuronide	4.90858554713547	4.94868486535095	5.08051768663799	4.55792913121589
Sanguinarine	9.37598223139023	9.50985860867392	7.89718765400133	9.26949011125518
Glufosinate	7.84419159105128	7.95576941309677	7.91549839329949	8.09856546106272
NA	5.36649404295298	5.56810981663395	4.4583277636184	6.77205478459384
Acylcholine	3.69413432323808	4.32139547556029	3.64963769492755	3.63164703892662
Scilliroside	9.08511863220844	9.17047447362488	7.39224907263463	11.046238424936
Nitrobenzene	4.53101761031925	4.41581081005009	3.69028572468644	5.55058238663026
Gadodiamide hydrate	3.21715046682742	3.28261526941906	2.32084826294939	0.306436475265695
2,2',3-Trihydroxybiphenyl	2.28505938895617	2.12168192103307	3.85751203492224	3.09303572059595
Dichlobenil	3.83194402389098	3.63595808284591	3.04517095654863	4.31081988116271
1-Oxa-2-oxo-3-methylcycloheptane	8.33619023392647	7.04529707194848	9.33952807104227	7.34565063378813
6-Deoxocastasterone	7.17148671170075	7.31675616202505	7.5640699169899	6.43545787993319
Phthalocyanine	6.11505665723741	6.02841877710698	5.44193943967961	5.43520201953972
Vinylacetyl-CoA	1.72633436267968	1.45888218286056	0.125258520834297	0.639684213809673
Cyclohexa-1,5-diene-1-carbonyl-CoA	4.45692394073577	4.47262171014416	3.12990187644682	5.49116211962903
N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide	7.1835971078182	7.3588850287565	8.74864185820755	6.70332588212474
Deethylatrazine	4.37249347957394	4.07635726703749	4.63957896557566	3.50831211055787
NA	3.63595220559479	3.46842558284654	4.27508594838087	3.49100523281932
all-trans-zeta-Carotene	5.10416137297397	4.84124578710843	3.55685019026689	3.3643230682257
Neoglucobrassicin	3.58140706432083	3.22549017782589	4.98806942263922	2.21543861029296
Amaryllisine	4.29058337130735	3.84073347754393	4.92403706047011	5.48972703493249
D-Xylose-5-phosphate	9.79006668359222	9.61136777621535	9.46706267400914	9.02188362702138
Capsidiol	6.10201987364532	6.17057025105557	4.48593255946713	6.48299333815408
Clidinium	7.49757179032383	7.82780717826086	6.61233679478267	7.63730995753311
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene	5.09894030489154	5.26583128345652	4.61370502231823	5.80622293045128
(+)-Comphene	4.08890236945913	3.84913819716134	1.61684252488124	4.5852868047195
alpha-Cedrene	6.31577880405477	6.8366134281934	6.8707708473997	6.09272673567722
D-Fructuronate	2.02906517522971	2.25111160425258	3.00943970842905	1.60740729719587
alpha-D-Glucosamine 1-phosphate	7.93836909790274	7.82296010952171	8.6618646052876	7.51319801457597
Indicine	4.55647766779165	4.57505350088736	3.34572101107936	4.7448704366533
Ecdysone palmitate	-1.04460642731077	-0.741333674844275	-2.67899196477953	1.12099006750923
N-Terminal amino acid	3.26180892082797	2.99993341819726	2.89593536455827	3.18415996922406
Chromotropic acid	4.17221689013049	4.3598608866443	4.1894408814679	4.50253299106369
Lindane	8.97843652991148	8.72721113617578	7.93433723115344	7.62013647277211
4-Formylsalicylic acid	4.84202046497844	4.87138491288581	2.51264258911997	5.16829034963224
5-Formyl-5,6,7,8-tetrahydromethanopterin	2.03234210634675	2.19951342494785	2.44102643095342	4.44776954507789
Scutellarein	4.4262578973721	4.44571385139511	4.37956465073262	5.35847418464296
2-Dehydro-3-deoxy-D-xylonate	3.19795246196632	3.91091037075535	3.00624768605542	3.50186630817243
NA	1.851965775208	1.60858081892742	2.76182792828043	1.25638567375412
alpha-L-Arabinose	3.66337013695286	3.42191701226193	4.27990766771483	5.16080723342564
Nemonapride	1.28767097184348	1.14734168319058	1.72778185458442	1.01624865344613
5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene	10.3678458360558	10.6927171881449	11.2156198914285	10.2763044332528
Methicillin sodium	5.55649347117448	5.39237487439632	5.54593051500287	4.51855945577371
Ethylamine	6.25013923336447	6.17205555177385	4.56058986900484	4.99373610393391
Zaleplon	2.69713499582933	2.65266895451943	2.19635216185815	2.57550648147071
Sterculic acid	7.59133461485028	7.33850319641982	7.84209803537802	6.69308219087525
ADP	6.04425694677842	6.54547391902317	6.27076021902519	6.70066373336717
Abrine	3.12274699916723	3.82447040647049	2.08067069639465	3.96634149958403
Guanosine 3'-phosphate	4.7845242754527	4.53899979280813	4.15716907350232	3.86107943810548
NA	4.20073698331722	3.79105017350805	4.10428074799972	1.95746721736499
5-Oxopentanoate	7.57340272545563	7.72436485335284	6.50734863918878	9.61745990739797
alpha,alpha'-Trehalose 6-mycolate	4.67270180065819	4.85532357769043	3.90100213668968	4.41789881492814
H2O	7.17045967381484	6.88933407066962	7.10927124707394	7.35520469436259
Styrene	6.45966389054913	6.75461854925604	5.42896019240853	4.67938768608221
2-Hydroxyglutarate	4.40164881207449	4.56519190871094	5.19583197457308	5.03805057934164
Wogonin	4.90016277225437	5.66721585932508	4.17848169414063	5.77869960696561
Desulfoglucotropeolin	3.27517938875147	4.51253741887483	4.77827780332664	3.09888811807505
Phthalylamide	4.00400380209875	3.97275788464213	3.51660180524149	3.43947388992185
Dihydrozeatin	2.20816356584724	2.25571102073699	1.29940525147581	2.0048953258346
NA	4.15124558178385	4.17042240040484	2.34079454990368	5.98793308321224
3-Butyn-1-ol	4.27022533908115	3.92498777030416	4.19318297602355	4.72003470352587
Crepenynate	4.56383860352982	4.60551155775459	4.71134703161124	4.0792121195476
Zinc cation	9.99870357579882	10.1543847724885	9.78420480876141	11.1892232126472
Phytic acid	5.29034777966909	4.85597691575509	5.44559515294284	4.97131865188811
D-Altrose	2.04439311350819	1.96617463364884	2.91194205288405	0.927260632146688
Thien-2-ylacetate	6.8584869735934	5.85219629918042	8.1825300504029	3.82798692115951
Tricalcium phosphate	4.42395868947127	4.26940362689665	4.26261691403417	4.65579161364247
3-(3,5-Diiodo-4-hydroxyphenyl)lactate	7.81874491222695	7.94145072790138	8.81110660035116	7.96897546573268
Heptadecane	5.10753600244026	5.19603464607953	4.98242279365486	3.98242103862806
(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate	8.21353555670707	8.10342209078691	6.95376624847049	8.69439432868226
NA	4.96554575281527	5.32998928583854	5.35118048421945	5.33895354007194
dCTP	3.91472189888087	3.38132601433271	2.18533143822514	4.51822614045189
N-Acetyl-D-amino acid	8.9573853194802	9.27266493505502	9.65702921886177	9.78500200942564
L-Kynurenine	2.26777470953708	2.63238965123405	1.84280422762152	0.545573900463906
Lutein	5.84979272294065	5.98581556603586	8.04650713055721	6.5422792441655
N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-R	3.04738195704019	3.49330613196765	3.18022224524721	3.13486336023296
Strontium cation	7.38594336776537	7.29873399327017	7.38341295151299	6.94252366270559
Monobromobisphenol A	5.88191926048889	5.57341721404854	5.88195359033932	5.10742237387575
Iprodione	4.14180488102023	4.40683855590263	3.6089444861264	4.38717874089833
D-Mannuronate	4.2446714677971	4.56156161206853	3.82888814883608	3.7427412202469
Butabarbital	6.77740011552866	6.86396680769231	5.49157051230909	6.47910571233551
trans,cis-Lauro-2,6-dienoyl-CoA	2.8699877777111	3.36047138495965	1.95285317825918	2.98636995510783
Indolin-2-one	3.44545760531061	3.71772579839105	3.65258580341301	4.19549032115828
D-Hexose phosphate	5.81572526820782	5.77359775618183	4.84600759468747	6.67341033416082
Ergosta-5,7,22,24(28)-tetraen-3beta-ol	6.50054334696298	6.87228974621905	6.30483709309665	8.24655588971698
D-Arabinose 5-phosphate	1.56999365485071	1.35532561038194	2.92588176221335	2.40963171191191
Precorrin 6Y	5.38450937373582	6.05432214839223	5.5644499979682	6.33059221360986
CMP	2.67653352417803	2.48165805161628	1.67407198037262	1.63672800478403
Quinolin-2-ol	3.71634267105968	3.35729433387641	5.96852626516119	3.97397395484741
Dolichyl N-acetyl-alpha-D-glucosaminyl phosphate	7.62487837475092	7.3945087642767	8.10956246875614	6.46716008524149
NADPH	7.00308018881601	6.9955987049043	7.57910592201125	8.67449389126366
myo-Inositol	4.61294431994768	4.90737109802236	4.63974468944884	7.52349000727908
Paraldehyde	3.1336463602848	2.93477225687446	3.04304155890401	4.87519961132274
Fagaronine	5.6206588901142	5.71281431166224	4.49401123891153	5.1299563565283
Phenolic phosphate	8.16664342717311	8.50753607738393	9.32608808829976	7.90965935719092
Heparan sulfate alpha-D-glucosaminide	6.8122983497531	6.87953460674817	6.36727921246451	6.28401434365452
beta-Ketoisocaproate	5.80228566191299	5.21837908437415	5.67263197011562	6.18191341535862
Cefotaxime sodium	5.1513948830576	4.84949043977516	6.7881136447498	3.57934727637745
Dermatan sulfate	7.11897833624503	6.76537220581188	7.12268819945683	8.0069402737934
Laminaribiose	6.83387607462225	6.98479539086724	5.64551619791891	5.26394796113382
Acebutolol hydrochloride	6.6185461538877	7.00401572098431	5.24811802284245	7.73264817780267
(4S,6S)-cis-Carveol	3.57675544264505	2.96629238196814	2.91894028350768	3.55770319854332
2-Succinylbenzoyl-CoA	-0.379170358073061	0.109381123198285	1.36545646960687	0.444522102147932
Glucoberteroin	3.86590594919472	3.7380338144794	3.4825217247791	5.33376680469204
(R)-Canadine	7.59839766511642	7.82472037651383	8.9727133162335	5.73953404301094
Ribonucleoside diphosphate	4.61941691089036	4.25287525235374	4.35395497275747	3.90704463611936
Leucomycin V	3.72390333261845	3.87169197912328	5.17088181237637	3.64104239920153
3-Hydroxyhexobarbital	0.929232236748421	0.920728756322404	0.910003449696426	-0.198082241118244
(S,S)-Tartaric acid	3.79125528910583	3.88104246926205	4.06133038842559	4.26214067996983
trans-Aconitate	3.38367622184732	3.01469940826788	4.65281576846895	3.72922337307711
Trazodone	3.78644164302299	3.6814487298086	5.09339110847485	3.55339047283809
Galangin	5.17381764101076	5.62774318528223	4.6875192834029	5.29611610237883
Perillyl aldehyde	4.53140594120561	4.20109655032665	5.48181769621362	5.64654605566257
Thioredoxin disulfide	7.52505379135705	7.94221979513968	7.44987756637434	8.07691077712382
NA	1.87240381666638	1.97824284165641	-0.199587802991323	1.30485588015483
Naltrexone	2.01305695443304	2.47505564830531	1.19468513813052	1.87196094157914
Desipramine	2.80573035609634	3.4279551639831	2.83065611888081	2.83249553544986
2-Deoxy-alpha-D-ribopyranose	4.94178650423198	4.93195059821891	3.32989067177738	5.50959216586976
Indole-3-acetaldehyde	9.34736983912858	9.20892235390478	8.89838946598479	9.07661977292111
(-)-Jasmonic acid	7.73957409747159	7.80330410465983	6.90072547907652	8.18858633801659
trans-9(S),10(S)-Dihydrodiolphenanthrene	4.24323867702305	4.17218615781792	4.9684955850591	5.14004163038648
(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate	3.44251024734659	3.65345928950001	4.38444939262616	3.77271496617075
7-Ethoxycoumarin	7.52817065835262	7.47023731664142	6.40192612117388	5.73758322592677
Streptomycin 6-phosphate	5.61602623408352	5.60598023860842	6.02592938015681	4.61699905022864
UDP-2-deoxyglucose	4.16299662095321	4.51135832210497	3.43834958258434	3.40471719538567
20-HETE	4.92471414084735	4.76365288707556	4.98322782326007	5.42434756650928
Precorrin 1	7.37459713275021	7.76455694481569	8.99192770336322	7.10437531818299
8'-apo-beta-Carotenol	4.78868461231019	4.54570709410187	3.43659017670241	3.4504559987495
delta-Tocopherol	5.40488330459839	5.13808001252573	5.737575087485	5.42477936372947
N-Acetyl-L-histidine	6.56081694855495	6.89452233623736	6.86274230111909	6.79078567480597
Biapenem	3.91571524093454	4.44123470860096	3.96835856379636	5.76521760725895
NA	0.946935707010025	1.52638389150991	1.71986477583062	1.15111301434505
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate	4.95665601263843	5.3881791501802	4.01707445270829	5.51779168828177
4-Vinylguaiacol	7.44456521188061	7.55789463044599	6.60696115206454	8.33525853427192
Cellodextrin	4.65263673623083	4.59447198427515	4.22876918153204	5.5221810423957
Esculetin	6.32802638345451	6.52192780291888	7.75708968153663	7.76739479555071
Dolichyl beta-D-glucosyl phosphate	3.90432360417441	2.90933026080695	1.41230631676187	3.40137902428747
Arabinoxylan	3.16511598911611	3.49857585625912	2.56474149968767	2.86841982238208
1,3-Diacylglycerol	5.87421150606611	5.34952058187235	7.31054119575638	4.2177714842193
Thiamylal	4.23006287689685	3.70814451501443	5.52819957802636	3.31123071480478
19-Hydroxyandrost-4-ene-3,17-dione	6.68475060755632	6.45804350462716	6.80747496016035	6.03547055581103
3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine	6.90603261011276	7.00751731396806	4.57029047616822	8.56241694294332
Phenylmethanesulfonyl fluoride	4.17873636849322	4.18936337185471	5.58087035587637	4.73428161030254
alpha-Ionone	5.20161655352641	4.79403730580126	4.96639579954812	5.75722701982515
Mexiletine	6.84151138636807	6.67139584309196	6.75330064050916	6.3591940459294
N-Phosphohypotaurocyamine	7.91919042978344	7.53625636580228	8.59965843559043	8.75517419158536
(-)-Abietadiene	4.20631493166757	4.18445898552623	4.71303619788522	6.06213206009406
NA	4.03383234244519	3.75484198092143	3.67310266441434	4.11026106457789
Pentalenene	4.36756173536791	4.37836531921095	2.86669160906995	3.8344404808849
2'-Hydroxydihydrodaidzein	7.42000789565088	7.29530945268623	5.72182813063387	7.49917810780922
Acrylic acid	3.49403870407664	3.49309523962684	3.1732684409518	5.42993548922729
2-Oxo-2,3-dihydrofuran-5-acetate	3.70146551274591	3.88697039383027	3.70206977068687	2.32283533108359
alpha-Hydroxy fatty acid	4.4915110934407	4.35586405441191	4.03242962994688	5.05892725943452
5-Methylbarbiturate	2.40726088444125	3.26190973479747	2.23620304007051	3.64488027510826
Methanethiol	4.1506858185691	4.05517419833209	3.46965481869085	4.16246935809944
THF-polyglutamate	4.20168854276054	4.22880281305062	4.68767389258717	4.37598187785081
Belladine	5.11974981804899	5.66998276484991	5.58448071763675	5.71388172424043
Imipenem	6.36135572871961	5.82956564234679	5.96755577940934	6.6937008857474
Phenyl salicylate	8.13884352171537	8.0944393658639	7.25384007123511	8.47344376833034
Pectate	6.62261804377397	6.20024876559164	5.86685966485637	5.30163713545168
Benzoate	2.45746414917705	2.22665288588446	1.20483391928748	4.43481951982322
Phenylethyl alcohol	8.0093517687519	7.86935151152222	7.98774910328682	7.85316584176714
L-Threonine	6.61397420207612	6.72522689558278	7.2968022091944	7.15475783644702
4-Hydroxy-3-methoxyphenyl-beta-hydroxypropanoyl-CoA	5.12915396160518	5.14531951586056	3.73868267575273	5.09763461341593
N-Succinyl-L-glutamate	7.68810742106677	6.95346577806612	8.38759009932986	7.25418344557387
Barbiturate	6.08379554376888	6.52195035597844	5.00079571068816	6.46084291054576
1,4-Dioxane	4.69186991826726	3.94403915926506	3.97083595564163	2.90694369276807
L-Phenylalanine	3.83533669650403	3.46187731749676	4.17084259255596	4.08764245331734
1-Acyl-sn-glycero-3-phosphocholine	6.77317726635607	6.35975908265523	7.04624176850485	8.06126701347761
N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide	0.577686064121912	0.0381292982937605	-1.47478129463513	0.0170618622227646
N6-(L-1,3-Dicarboxypropyl)-L-lysine	4.69022343781232	4.77852939548469	3.37071265688585	3.81986063445846
4-Oxocyclohexanecarboxylate	2.74577310107214	3.04465942426879	4.22194669157855	2.76985491287446
(3S)-3-Hydroxyacyl-CoA	0.959765928006406	1.11642673005299	1.84086189261834	0.611704747344689
Actinorhodin	5.44525400680288	5.96172208803895	7.16312694729654	5.11968798076925
Alantolactone	4.74419375576285	5.14640915956759	4.44613313820827	2.39335039193033
3-Oxohexanoyl-CoA	0.9519097224529	1.30956802218952	-1.27790659353282	2.09366821215063
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate	4.44064224163353	3.95593980084767	4.99753654527949	3.2987622621478
Lycorine	5.84126131996125	5.93365499022591	7.47264266516864	5.98016965720336
Thapsigargin	6.28576987375573	6.37316482909303	7.40152759892191	7.21117616443187
Desacetoxyvindoline	5.58876276538852	5.07504911725262	3.97660299986743	6.33979287937872
7,8-Dihydro-7,8-dihydroxykynurenate	6.43828346490091	6.24368073399177	6.77168582832941	7.16570202340972
14-Demethyllanosterol	5.38500939863663	6.04639544360477	5.90374210633427	5.66548480907439
Ropivacaine	5.73487927191284	5.70415478023038	5.6958895985008	6.54129614182024
6-Methylergoline	4.7732021565939	4.21272435413827	5.11763221413023	5.76793231140842
Taurolithocholate	2.92681276891418	2.94569122723338	2.78569822304778	0.398159065463791
11beta-Hydroxyandrost-4-ene-3,17-dione	5.50518232699932	5.58960840825485	6.24495783566008	4.88359581506409
4-Pyridoxolactone	6.84509084518198	6.41105523830283	7.05333661739067	5.54476948733178
D-Fructose	9.54987189111844	9.71685587870721	10.3762691075844	10.000411807408
2-Propyn-1-ol	4.1171226635824	4.09812663604964	4.22890152981554	3.03814964466193
(S)-3-Hydroxyisobutyryl-CoA	5.02350406533099	5.07112019083535	8.04791244018167	4.78682819018533
Alloxanthine	0.746013841459566	0.876939827189394	2.01878223725509	-0.548335718890654
beta-D-Fructose 6-phosphate	3.41577086819909	3.6678950951986	3.83442838082212	3.02712624028143
dATP	7.57763616681554	7.77215764411423	7.99645454433999	6.67732052575012
L-Iduronic acid	4.49132694321202	5.14532154416192	6.1087456753525	4.54085060355075
Arylalkylamine	6.13777147125719	6.06073932878025	6.76663999692711	5.17094553573021
trans-1,2-Dihydrobenzene-1,2-diol	6.33490066035554	7.01509879854983	5.83678016893156	7.08095695424105
Dihydrostreptomycin 3'alpha,6-bisphosphate	3.10075141635307	2.88249833633836	3.66398933885317	2.10854927239753
4-Nitroanisole	5.03101734473804	5.21057468029098	4.41646103926579	6.28491290997529
2-Hydroxybiphenyl	5.46506480775373	5.76195822470605	6.79160096409676	5.55339918865157
UDP-N-acetyl-D-galactosamine	4.3766216790811	3.72112062771247	5.14570345550522	4.04231294291926
3-Carboxymethylmuconate	5.41149811531591	4.96246720992652	5.48538125357026	5.11975173087869
2-Deoxy-D-ribose 1-phosphate	3.69202615034421	3.74018555035914	3.45077306227958	4.18202506939997
Alkene	2.69348458535495	2.59143482451718	2.80026226635356	0.614713501239497
Benzonitrile	6.05498183796497	5.68039473488276	5.88416975346591	4.94614667329528
1,4-Dihydroxynaphthalene	7.78783821882057	7.46376680854777	7.13411125605417	8.4543094178281
1-(beta-D-Galactosyl)-2-(2-hydroxyacyl)sphingosine	5.36326111220922	5.09357697270434	5.51689854076354	5.96484221105781
Benztropine	4.86139695302299	5.20179517004803	4.72779603976412	6.54396372368075
4-Fluorobenzoyl-CoA	4.41106922693491	4.25942591453896	5.50802830748681	3.10895468560871
1-Dehydroprogesterone	7.82806067060537	7.88222391533432	8.78121928841647	8.3788959262982
alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine	7.19999545959567	7.67186031399895	6.96675505484167	7.7471640289344
Epothilone A	7.80882248360755	8.15373524814282	7.53806294239097	8.1125870069811
Metrizoic acid	6.24626455601119	6.64084738435368	7.50993539265051	4.92504886435556
Reserpine	5.54788579345563	5.99903161428668	5.58912248213933	5.94102471839019
Phospholipid	5.99929158576508	6.27037103533372	4.7510307524489	5.06636809716142
Diethylstilbestrol	5.52668296702811	5.89168988879939	7.1504200685727	6.13046688942501
NA	2.5997634450832	3.03577378094134	3.58974899289648	2.8405682661466
Dialkyl phosphate	9.30356388403973	9.62801380953481	9.06354249108565	9.19933805569027
3-Nitroacrylate	2.70906079733401	2.84268231252682	2.24803328168474	2.40723339281182
Agarose	6.9046113888614	6.59017061257851	7.92176334949882	5.88993428813923
2-Protocatechoylphloroglucinolcarboxylate	2.52815193592491	3.09812031418479	3.71942360676566	3.42447735256529
Aflatoxin B1	3.21230728789168	3.18053294957283	3.11888699886597	2.60585968433911
Isoamyl formate	3.5821780330574	4.18611057023495	3.20201266859608	3.99467177473794
Aphidicolan-16beta-ol	2.60468586475339	3.01624164772102	3.95563016579252	2.7770808308083
Demecolcine	4.85981931534797	5.15935837452216	3.83502025074924	5.13898985492402
5-Hydroxypentanoate	3.30154114038438	4.29855503910913	2.3385114509715	3.51105028839223
Alkanesulfonate	5.31372671726085	6.47188991725513	6.26538310105676	7.35209224300689
2,6-Dichloroindophenol	9.03483021766363	9.08235640533772	8.75178885346133	9.27921748290676
2(alpha-D-Mannosyl)-D-glycerate	6.47518524013648	6.42869948947838	7.47501582667	6.35862149577465
HSO3-	1.61682155207657	1.62704627902233	3.07969411842812	2.68501696658482
Dihydromonacolin L	5.9554331839989	6.33535888141122	7.24437989346993	4.56929990471169
Chondroitin 6-sulfate	5.14936502675979	5.55323948716833	3.25929655947849	4.28192499363003
(alpha-D-Mannosyl)4-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol	8.884862680765	8.57155798605758	9.1758685019949	7.8177631566351
Plastoquinone-9	6.01029476613687	6.06910386715878	6.05582278086207	7.50425462975402
Amylopectin	4.48307684569554	4.69745746864882	2.96819446214449	5.13653390638155
(S)-2-O-Sulfolactate	2.4750569127538	2.69148726695723	2.7303315706166	2.55239828920536
Enniatin B4	5.09357927624063	5.30447960124612	4.53495904377433	3.35299492110083
6-Deoxy-D-glucose	7.37994153075174	7.76995023553758	7.7022194823115	7.97468538626131
3,3',5,5'-Tetrachloro-4,4'-biphenyldiol	3.21193767075503	2.47923841876642	4.08297533414249	3.90585916724926
5-O-(1-Carboxyvinyl)-3-phosphoshikimate	3.46941738759483	3.46982935836679	4.11133059905282	1.9841754641141
D-Pinitol	6.9690500657842	7.78552867427967	7.74775110148741	8.32430861146293
N-Acylneuraminate	6.83354368873404	6.59034214557364	5.08427408400197	5.9977752113934
Betaine aldehyde	4.42091068987056	4.36792890793413	3.55507911456558	4.17098568169284
(R)-Propane-1,2-diol	4.0249785831616	3.35581626937622	3.38441896503771	2.02585669154313
4'-O-beta-D-Glucosyl-cis-p-coumarate	4.4563347421856	3.57148697089843	5.63593820566247	5.27346052811755
Calycanthidine	7.21243507951081	6.4699292685483	7.78328727682811	6.12452809747549
7-Dehydrocholesterol	5.11724649829499	5.79164579310615	5.35347390963163	7.49777893873706
9(S)-HPODE	5.51731242885705	5.31066788259996	5.14904370088241	4.38703993411215
Selenium	8.26281116614433	8.4015690545191	7.20917690458154	8.83927338517858
N-Ethylglycine	6.73873719303812	6.50072051576785	6.17029666637777	7.51786937150725
Kainic acid	7.43408883431672	7.22681776553659	8.93033902056331	5.94318975450195
Aripiprazole	8.44079460429054	9.11123242173019	7.86078987940324	8.99049448783344
NA	4.37444514738661	4.09291845144204	3.58641053835926	5.29962899695409
Corniculatusin	4.79563059406841	4.63735036599631	5.57738019436569	3.51800915171672
Benz[a]anthracene	5.33440894336482	5.24378471275345	3.79900118344348	5.36868882080671
Sinapoyl aldehyde	5.91321486637114	6.4616011360143	6.45447233857257	5.06390180031458
1-(4'-Hydroxyphenyl)ethanol	3.99685049515614	4.11421808635342	5.15737011201542	3.05721331483487
Ryanodine	5.45387994814633	4.69356981717638	6.53934541430366	4.41640691399815
Monodehydroascorbate	3.58273375589291	3.62347233862706	2.60503819021993	3.05056293886529
beta-Alanyl-L-arginine	5.70697479235743	5.36033695433861	5.40216899779662	5.38302814845896
Precocene I	3.10560492705528	2.97451107765938	4.53404077307472	3.19255780936497
N-Acetylserotonin	4.53529399175813	4.58008080733662	3.84281738618717	3.65702056498046
3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid	7.78311136032375	7.9062078910567	8.35804208330263	7.06412175360882
Semiquinone	4.3115534395847	4.4353543883953	2.58194978006069	4.60945537426668
CoA-disulfide	3.60515602968253	3.32516959418195	4.87602106468811	4.62231880414496
L-Guluronic acid	6.17082688262159	6.45244365965911	8.46167539717965	6.19905088606907
4-Methylthio-2-oxobutanoic acid	-0.990205980558851	-1.22989640969977	-1.34928469569909	1.21127086620166
1-(5-Phosphoribosyl)imidazole-4-acetate	5.20397148547359	5.20691854935489	6.29391596962498	6.02164672877242
Phosphoagmatine	5.41351840186001	6.08891136537333	6.42437244023802	6.4247550671028
2-Hydroxyethanesulfonate	9.68885245669671	9.64252060983185	9.66962070184103	9.69915868744629
Cefonicid	3.87824183283304	4.42031700036855	4.5648249360267	3.9408317983385
Phenol	3.39555725281208	3.32539014068723	4.62231254854624	3.6391265964614
Nandrolone phenpropionate	9.57086565649172	10.1000013699899	9.65955007999147	10.06399961306
Renilla luciferin	5.73448670567898	6.22955052149644	4.84883422047946	6.53382927609418
D-Aldose	4.98826808561846	5.11064900268356	3.9546539774235	4.89747173966031
5-Hydroxymethyl-2-furaldehyde	6.02415442285695	5.73369054626299	5.97910161711303	7.66619897048217
Phylloquinol	4.10523155093459	4.3028945761073	4.04462834635351	4.77240421732559
Moricizine	2.57793511541493	2.78278031375968	2.04735599279879	1.72168991227659
(4R,6R)-cis-Carveol	6.54190764161032	6.281780733121	6.92362209934022	4.14030263825367
Oleoyl-CoA	5.17801773877321	5.13963128936487	4.35561499102506	3.70509298243835
Benzphetamine	4.80216481264823	4.57050230579678	6.55634235680373	5.87975001995504
Glutathionylspermidine	2.36855047960704	2.05474906998713	3.14104362229865	3.08836479341967
Apramycin	3.40876681461244	3.50033159155243	3.17873531523812	3.57573581773241
1-(5-Phospho-D-ribosyl)-ATP	5.96476151482265	6.01443316539906	5.60440068146663	5.63492330908784
D-Arginine	3.09673957578294	2.89131614748346	3.33953850212651	1.7778708969375
2-Chloro-1,4-naphthoquinone	5.99907318929007	5.91021695391527	5.27580463833182	6.89060018798347
N-(6-Aminohexanoyl)-6-aminohexanoate	7.48430694183658	7.79618691971708	8.44824645453526	8.66798334890466
Carisoprodol	6.89455965701522	7.0130706567062	6.51783753440587	6.09911492206604
Neurosporaxanthin	2.34250239520039	3.085944502459	1.68051306747362	2.99489837869924
Cortancyl	5.2539135753398	5.0203242950809	6.05175846916145	6.8572571408023
CDP-3,6-dideoxy-D-glucose	5.0198307649511	5.53968663837657	3.45348424261246	4.28812408461143
Protriptyline	6.80992383662728	6.45842383898461	9.22317298551936	5.60325836408766
4,4'-Dichlorobiphenyl	5.7664329752605	6.02773008180408	5.98771120363287	5.53276849907382
NA	2.38313991556389	2.49282902752814	1.62906665352778	3.58219754475044
Trichodiene	4.32328123653537	4.38147230196614	6.77306797340812	5.34789638397257
D-Xylose	7.25437693555276	6.77666045889342	7.57860904412522	5.17978516834363
2',3'-Cyclic CMP	6.8694598473262	6.47434327567315	6.82790535648913	6.60207422224237
Kojic acid	8.66119181888009	8.70674227921988	7.31082055672716	9.64604253110425
5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene	3.03853468036073	4.20344141475174	2.490079974616	3.86004191793741
Glycolate	3.65850995947594	3.67227180334241	3.63545435999312	3.06363587929132
Sulfamethizole	4.25134215393214	5.2722435495486	3.25106903539165	7.03195815313326
N-Acetyl-D-mannosaminolactone	6.990707656278	6.50385962380102	6.74810798311299	5.55930147724977
Testosterone glucuronide	5.20428701764267	4.82579530910836	6.10816431589463	4.31545905565025
Bendiocarb	7.96588745546683	8.00245137506779	6.48683715783665	8.70507917760018
Estradiol-17beta 3-sulfate	6.12009736570993	6.40063787334049	7.06540270504632	6.1320700506024
L-2,4-Diaminobutanoate	5.28490191785217	5.55427086254001	2.9327952122036	5.70529832592759
Icosatrienoic acid	8.65934346630576	9.16556481032267	7.76286887333062	9.85523764369667
Isocitrate	6.03679560102688	5.45878678023176	6.11834118525142	5.38430411260024
beta-Alaninebetaine	6.38374852384472	6.94991584566961	5.56524818731854	9.25358383102006
alpha-L-Fucoside	5.05602007165992	4.42200655830202	4.69501803936197	6.06908618699441
Glycogen	4.66990969866022	4.76821257321514	4.54547805757015	5.24655578346744
Nicotinamide-beta-riboside	3.55792989759691	3.73802313717044	2.54781658065594	3.0629672578473
5-Dehydro-D-gluconate	2.43633955458368	2.81539268313224	0.978368179490825	1.93493301176578
1,2-Dihydrosantonin	4.55430235834943	4.4525137708996	4.54706072767266	6.01963544278933
Glycosaminoglycan	5.05463755941973	5.08877346252268	6.0141490295343	4.32614263227333
3,6-Anhydroglucose	8.65525566689809	9.13729991428726	8.16042022415894	10.0305065982979
Malvalic acid	7.35682382874617	7.42509290549318	8.27344494467696	6.80794446701894
Methyl allyl disulfide	4.28737771014987	5.19777217080234	3.48449513238446	5.48108076521088
Tricetin	6.86758925979889	7.39903032675482	7.54804795303991	5.93019342449369
Corticosterone	2.82932157576786	2.95306189723689	2.89043272126264	3.51912289146056
2-Carboxy-cis,cis-muconate	5.2396128725581	4.98239120418847	4.75721152392741	4.76396392933777
Glycyrrhetinate	5.94352099949417	5.64863127572062	5.90013290357237	6.41826566987156
Isoflavanone	1.6052232760718	2.15634909599612	1.1451675870017	1.86595611518371
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine	7.38541156158839	7.58818887932143	8.51510487220007	7.11281113238091
Taxuyunnanin C	3.6243997549349	3.70848377546078	3.76136875959345	2.62142334021129
Aflatoxin B1exo-8,9-epoxide-GSH	1.37908705665719	1.93050861773871	2.33534284003572	1.13466219580012
P1,P4-Bis(5'-adenosyl)tetraphosphate	2.51460289822165	2.53723644617694	2.47291445611151	1.78979510317225
Crocetin	1.05848958688968	0.759451542555151	0.542705446390103	0.603994878001681
3-Hydroxy-3-methyl-2-oxopentanoic acid	4.17592666919081	4.02749169448458	4.6338001404907	4.56028452850887
Eplerenone	6.65160812241761	6.73103179583257	7.85006110664843	7.03989758730489
Cucurbic acid	3.8768824512675	3.62015777515882	2.87493079127603	3.56219133627933
Benzylsuccinyl-CoA	2.54636543230224	2.62820712794263	0.840494149489949	1.06682176250609
Nucleoside	4.33283207050295	4.84676638720798	5.94578472416954	5.31123801505631
alpha-Farnesene	5.01234903011154	4.39283096736064	4.42959140812426	4.88908389653664
1,3,7-Trimethyluric acid	5.49311896239046	5.23208187881775	6.22866683866773	6.72781447026781
Vicianin	5.89513582689934	5.76300987211248	7.55383326043523	7.72844633113958
Solanine	4.50996412490865	4.63549240158968	4.74557591418952	4.93158080143152
Nororientaline	4.84713321090095	4.68367735077297	4.54664497087878	4.07437603451798
(R)-Mandelate	7.24609901819776	7.61944064078897	7.43746312091767	8.65288975404607
Pravastatin	8.16150072063056	8.57068000345235	7.62403053790591	8.29570622985878
beta-D-Galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R	3.34427734562755	3.14291818478375	3.25427674446144	3.95475558322027
10-Deacetylbaccatin III	5.98242330426065	6.11116563450198	5.79476649621441	6.8147350674304
Daunorubicin	5.03715395403906	5.19810301100043	3.05083728075334	3.82437978592066
L-Iduronate 2-sulfate	7.6418963709097	7.31951499566649	8.1380868353484	8.13642980693636
Obtusifoliol	6.86046147261857	6.73614071603721	7.30168931853575	5.49084834497659
Itaconate	7.15243228884964	7.51497993557846	5.965704768671	7.92030995853961
Farnesol	4.39945877313402	4.90282271628772	3.31838525256683	5.66717142210992
trans-beta-D-Glucosyl-2-hydroxycinnamate	7.08948125010907	7.50873667546714	8.81537070620554	6.86837650229602
Levomethadyl acetate	6.41828222081083	6.08728657867758	5.93760390010975	5.31973613132962
Rotenonone	2.46118507298572	1.74685843923781	0.990879186388538	0.382525267989929
1-O-Galloyl-beta-D-glucose	3.1358285311221	3.33726432647217	2.55207659755553	2.88243550788182
Hydrocodone	7.74721439059977	7.5817717066823	8.13254899008313	5.9138223355124
Car-3-ene	4.07789430976444	3.89121826757804	4.64507438518807	2.97805457519097
N-Acetylisoniazid	7.63139224374134	7.74523931705881	7.86508608777401	7.80368650205011
NA	6.31786942485383	6.42524234582599	5.41087277288404	6.59701042215747
Pentanoate	2.85801828550976	2.24552785883526	4.91563770574807	2.44516869450853
NA	3.92202714367727	3.2385807526566	1.67933659556717	2.47838938048737
1,2-Diacyl-3-beta-D-galactosyl-sn-glycerol	2.40522370733095	2.54820208500482	0.460062682446193	2.51141817192593
Selenate	5.38046697082273	5.91022973729871	5.07698847981802	7.67517920357445
1,2-Dichloroethane	-2.07917192238977	-2.31327418738911	-3.12246311242562	-2.5155330465289
Methoprene	7.42279520243246	6.83070969927794	7.65040057718923	8.70887807087744
2-Aminomuconate	5.58176764022372	5.92692477245456	6.0716718488542	3.4182668530122
Amidine	6.62954175476149	6.48099805519004	4.45473747031436	8.68527936499772
3,4-Dihydroxyphenylacetate	4.55531877495251	4.37256739992294	3.51185755325296	4.07070126253235
Benazepril	7.8696616865114	7.32401628150656	8.57852991842623	6.04714566185292
Arachidonyl-CoA	5.37921824924515	5.40854152381937	4.62512777296762	4.7804396415175
Cyclohexanol	3.0368251196547	2.7708047242371	4.25204261386569	1.51776233681371
1,4-Dihydroxy-2-naphthoate	4.84339765141216	4.98881078626659	6.15293475329899	4.7546483946158
(S)-Nororientaline	6.8014835191509	6.61601056207625	5.45985512666503	5.91928213011864
Long-chain acyl-CoA	2.10779042868842	2.16933020854523	-0.581258343913849	3.22334776632617
3-Hydroxy-L-glutamate	4.85704580935675	5.18176771080173	6.09456804944706	4.35889119678804
2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate	3.40771278174173	3.43761935240058	3.68858333970912	2.45296856191264
Oxidized Latia luciferin	1.9091210337277	1.62515749530529	4.3474208739234	1.76766572375161
Dihydro-4,4-dimethyl-2,3-furandione	9.19240047108575	9.01780253640847	10.5336107151351	8.94594198944129
D-Cysteine	5.33469219776086	4.6771017837393	7.34061209546563	4.96082679265486
2-Nitrofuran	6.02819731109259	6.23088232877147	6.36747533880117	5.54834114081011
Thiol	5.25078944265798	5.12383219055161	3.98871694022341	4.3567252447921
Gitoxin	1.83750441878545	1.99247760793116	3.74388475396455	1.71936439076039
N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-(N-acetyl-beta-D-glucosaminyl-1,4)-alpha-D-mannosyl-R	5.14608152044148	5.04130293447303	5.8279430797599	6.29688671260049
4,4'-Diapophytoene	7.69539387271362	8.23467811019771	7.61639023305616	8.85790849636379
L-Lyxose	7.75079911891395	7.66201917625624	8.51844648315647	9.50456233791877
D-Glucose 6-phosphate	3.96583734101208	4.27399586971441	4.28182247214669	2.90075267688946
Cholest-4-en-3-one	8.03165421764844	7.86932541103009	8.87910295884486	8.19009046993579
Oxazepam	7.99825145772606	8.71112416415284	7.98148235827956	8.74915918484241
PQQH2	6.62915393983688	7.24645876907701	6.15954164190221	7.28318912699886
Agrimoniin	8.33129708147952	7.639262663347	9.09645657219898	7.6267732413252
alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R	7.02993739660197	7.75640366887142	5.21660253849749	9.05389804885282
Squalene	6.05431229227629	6.13703224574339	7.83776212001422	6.53918921583179
Histamine	1.11012799131069	0.869997890310818	2.58232706260381	1.04889614820958
2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran	6.37662051499138	6.42082463535376	6.67890279814519	7.57265881352381
N-Acetyl-beta-alanine	5.15266283579308	5.33269719878309	4.57597056038492	5.32582300904103
Lactaldehyde	3.32500076128695	2.82914047053104	3.64633877585151	3.84844713538785
N-Methylpyridinium	4.69962587719913	4.42271102500129	4.90499972869661	4.18376272866276
Peptide diphthamide	3.00757293474907	3.01506005987974	4.94839991000957	3.06089518909612
Hydrobromic acid	7.43320026677551	7.4168917907276	6.07914817048615	8.37689460867065
Veratramine	4.65632942102057	4.30721459072043	4.25703503081904	5.76397379435643
alpha-D-Glucose 1,6-bisphosphate	2.33208003886201	2.06220997723662	2.80301932127956	3.33221913020002
16alpha-Hydroxyandrost-4-ene-3,17-dione	5.28312143971849	4.82958234481691	7.43186537101348	3.54749818689838
Loxtidine	2.41717788790405	2.25767505367112	2.40883929543193	2.67367690092747
3-cis-Dodecenoyl-CoA	2.3350256114035	2.45614021897652	2.1435887152154	5.03852669585036
Tamoxifen N-oxide	1.3890328886532	1.4731885061851	-0.558676260585954	1.24652960123004
3-Oxo-3-ureidopropanoate	3.64391863677033	4.10549633465306	3.83043795741538	4.4639071289277
[Dihydrolipoyllysine-residue succinyltransferase] S-glutaryldihydrolipoyllysine	4.05328389758422	4.57866285512022	3.59584263276922	4.6994723773649
20-Hydroxyleukotriene E4	7.05483415728881	6.42744715154461	4.98447636353693	5.99128009867632
Glucosyl-limonin	3.80522486249199	3.83994874530398	3.62580370248696	3.64071467994724
beta-D-Sedoheptulopyranose	7.31969875456154	7.30461414117435	7.30298734482367	6.93381303132216
Inokosterone	2.33354623900066	2.543054882287	1.54426012991726	1.53360111620649
Aryl sulfate	3.148488676589	4.0355292303268	0.929915365196317	3.67148553426033
Geranial	2.85100974938199	2.79156987851807	3.86437305658912	4.62586851344159
6-(alpha-D-Mannosyl)-beta-D-mannosyl-R	2.09776700940181	2.22911630777801	2.11096134779758	1.23231679435925
S-Succinyldihydrolipoamide	3.82253567227982	3.6642643420891	5.0162032312306	4.3939541562558
Dodecanedioic acid	4.76923142624574	4.61947732360832	4.45286071015816	5.05895214653336
Hydrogen selenide	3.55925826234966	3.53657530068405	2.43237515844892	4.54261356181259
Methotrexate	5.00660051468332	4.53458336620088	2.14020368743696	4.43656409107022
N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide	6.97472268084059	7.53804560513248	7.22370176592624	6.93546688156369
alpha-Aminopropiononitrile	6.90701877755321	6.56368108239989	6.64578034498588	5.09088518209349
(24R,24(1)R)-Fucosterol epoxide	1.58259737533772	1.05605049211909	2.98172291484436	1.05735868638024
Steroid O-sulfate	5.58679757018465	5.34988678836541	4.46045438957702	5.61754789921982
1-Methylpyrrolinium	2.70199622234505	2.76881251705798	2.85690200291262	3.80460606950858
Norobtusifolin	4.64941219961831	4.61144846517652	4.44493189726285	4.38133135537677
(+)-Syringaresinol O-beta-D-glucoside	5.07030960391537	5.09024316833628	3.52928068113689	6.78780016490505
Actinomycin D	3.66642714405176	3.87311306163318	4.2890401038326	3.5608065990776
Hypolaetin	3.36862636585922	3.0163510914197	3.01647220729482	3.55810333942171
Cyasterone	5.24375473696566	4.7594632066964	3.97992258807152	5.82327504596887
Cefmetazole	5.13070811033991	4.38869475440411	2.43787623197058	3.04537015477382
NA	1.54729496723388	1.43923208962273	1.01014168322531	1.51138438185317
4-Chlorophenylacetate	3.12882673908067	3.16067469629139	2.31631862227123	2.16040197352133
Xylitol 5-phosphate	7.59730859633213	7.2089743367492	8.31121815625657	5.70983155956463
Amprenavir	3.82003269642406	3.9473614505086	3.48941515387625	4.15123606066177
Cetirizine	6.11058595705283	5.80417917805814	6.25332622432845	6.97696131728122
Imidazole-4-acetaldehyde	4.61011304779537	4.63868866441228	6.41274092587501	6.18939899971427
2-Dehydro-3-deoxy-6-phospho-D-gluconate	3.62374912520508	3.758888874775	1.83127989365123	4.46742541953859
PQQ	5.16539728901163	5.81349605669273	4.55814453009137	4.46359366506726
Reduced adrenal ferredoxin	5.33629366391356	5.43268458436706	4.45774288401163	4.39943678073209
2-Methylpropanoate	6.61109345764529	6.88133728810047	6.6251960616935	7.12106239696294
S-Substituted N-acetyl-L-cysteine	4.57559826190085	4.13441865316937	6.19372158520483	4.10471488867381
Tetracenomycin E	3.29514119623328	2.86357349861175	3.55436457315619	2.73063336770111
trans,trans-Farnesyl diphosphate	2.40665037042835	2.61066773602156	2.06571823655079	2.61529763721163
NH4+	-0.0893218916354837	0.0371310639464156	0.204615091885182	0.22276016169645
4-Hydroxyhexan-3-one	6.07251602323848	6.46899738556932	7.46991221203315	7.30155560288073
Phenobarbital	5.04693133120104	5.17805390859389	4.12526374765392	4.89302429973725
Diphenidol	7.09386196820175	7.04229187607366	6.72450932839378	6.5478539876734
(S)-Norcoclaurine	3.9871902781122	4.57139455095052	3.09982041311409	4.67815932634117
Trimethylsulfonium	6.29592394975273	6.3421711779396	7.25639668641929	6.60011648931205
3,6,9-Trihydroxypterocarpan	5.9714375826094	5.71630338735108	5.58527021063582	4.97857127669239
1,2-Dihydrovomilenine	2.58599697514144	3.08689287698771	2.24393311044181	4.32177390641492
Dihydrotachysterol	4.99405959828797	4.57997510822947	5.39314896565149	5.54961159827022
Uroporphyrin I	8.17371952195381	8.54422315159401	7.35899077887828	7.84997931424097
Lokundjoside	3.01355148761999	2.60858502807654	2.69191167002049	0.935568495008205
4-Hydroxy-L-threonine	5.12004511104059	5.35603822532961	3.77547025728796	4.91038840614804
L-Arabinonate	6.31482904018355	6.02828993794607	5.86049748562872	6.80125251283708
N-Methyl-N'-nitro-N-nitrosoguanidine	4.53378408934103	3.92150380874494	4.45448604934544	5.41164471529047
6-Prenylnaringenin	6.49135735138477	6.90138518859453	7.92360207908501	7.44796548381085
Nandrolone	6.0821558095379	6.1731541862866	5.49814685649594	7.09202230544105
1-O,6-O-Digalloyl-beta-D-glucose	3.32968183638125	3.56784032502668	2.12437390792892	2.7397884395701
Cadaverine	5.2696237288938	5.32927836374491	5.91457878014727	7.18226404678899
Thiocyclam	4.43115789269936	3.73836474374845	1.70863997726305	4.17222507760813
3-Oxododecanoyl-CoA	5.93336982934006	6.74920558538288	5.87269959566369	6.20190632290517
3,7-Dimethylocta-1,6-dien-3-ol	2.78715481483255	2.94795160529666	1.61772335495713	4.12881185937671
2-Phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol	4.7843561159233	5.22114567831703	5.2917331847608	4.54593030790334
Phenanthrene-3,4-diol	5.10047547871097	4.91106128381866	4.43554581887637	4.16378646690826
Lipopolysaccharide	5.6217581232181	6.15710798628332	5.44917197822791	5.95321672459941
Nitrogen	5.35777497936713	5.16930994438867	7.02973045613563	4.98250558083595
Phenazine methosulfate	2.88043788443493	2.31086381827676	2.32186035385018	3.28619580792636
N(omega)-Methyl-L-arginine	3.05273095309511	3.54070831057401	1.88882536536774	2.91776560696411
Undecanoic acid	3.87732697839356	3.42575934085154	4.94201113773336	2.64170219143115
Melibiitol	2.43420268066905	2.73256707396907	3.39674176258007	1.10415964485151
D-Galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-R	8.97327553164955	8.82633015787065	6.89538348692845	10.1419817198319
Acerosin	5.14236946079806	5.42421726617117	3.68217700251413	5.69862050364018
Testolactone	4.19581194834246	4.07167868775661	4.34596680532536	2.42785907803679
NA	4.60846848479175	5.01472055509942	3.71897654979303	6.20859212996919
Hydrogen cyanide	4.21355644331412	4.00329831905153	4.77703369573717	3.70089144706882
Benzenediol	4.81972878179802	4.47935725804664	2.69969272156399	5.36567434525655
Glycochenodeoxycholate	4.61337621162958	4.53350023064879	5.88467683671038	5.13861078776002
Dihydrostreptomycin 3''-phosphate	3.73540752918385	3.65622266888502	1.44730070731657	2.72719053461465
Dehydroepiandrosterone	4.25663202879061	4.31331690403488	4.23399530677385	2.32633341625772
N-Formiminoglycine	3.53481625111927	3.03465598439214	3.30594564195195	1.71662624755793
Nitrosobenzene	3.37342424663365	3.3638184752535	4.02934381808835	3.62561890815936
Salicyluric acid	6.17550438767902	6.42176659963868	7.30616131299044	5.73321198847212
Columbamine	3.9357531294322	3.92996971889466	6.64149911022083	3.10927791243977
Nordazepam	7.94028271176338	8.58139627815922	9.05706875356903	8.83141914121936
Quinoline-3,4-diol	5.25209212760983	5.52340574779571	5.34701989606093	4.92500603879692
Lipoprotein	6.75523050634145	6.77790363537658	6.93440446355577	4.65031854277842
Uroporphyrinogen I	4.04507091061889	4.32566459967434	4.5083899804258	3.46495097433644
Symphytine	0.514137667998623	0.272255988234456	-1.1052333248137	-1.08622884710958
4-Nitrotoluene	5.03123753469503	4.14891343800246	4.932483321203	3.22465457770936
HO-	7.26433515928555	7.88226716487214	8.122794222603	8.22063862743462
Guattegaumerine	4.84918967698944	4.45399935025012	3.24686069987894	4.079126825363
CoA	4.11257018996171	3.87276146804861	5.395801238179	3.95230369804421
2-Deoxyecdysone	5.52015677688404	5.55416497477063	7.1362007634204	5.36701846433589
Geranylgeraniol	5.02668355569346	5.40967522649578	4.57773136882252	5.80034834642733
Bithionol	3.07223096792177	3.45630470988068	3.53947163217294	1.72739800209559
(S)-3-Hydroxybutanoyl-CoA	8.31461524742588	8.19329856844699	7.96303069070638	8.34124663620905
4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol	4.54986815900527	4.60196060334031	5.29170596684703	4.02610365529211
Naphthalene-1,2-diol	1.96285012943718	2.15585941092529	1.39101295707629	2.14669746366471
Branched chain fatty acid	2.32883291459898	1.95809411789638	3.9500217962785	2.63173294129917
Diplopterol	6.05905763104659	6.58995613766472	5.46616786398631	5.85571161721976
Protoaphin aglucone	7.7865222818364	7.59087224013013	8.09360164455866	9.12515943963793
4-Hydroxybenzoate	7.25325561540632	7.7823461892583	7.09450401710907	6.93077653960824
5-Amino-6-(1-D-ribitylamino)uracil	4.97728131083413	4.66245348167183	3.82625275807919	5.04549625409662
myo-Inositol polyphosphate	6.88067360394225	6.13875693388124	7.08756936255021	6.04710685977126
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)-D-alanyl-D-alanine	6.5757103809687	6.28566201957512	6.21209085771476	6.80011374556193
2-Methylserine	5.17388387616677	5.15182633414299	4.08809163253105	4.16343974833101
Aspartate	5.06560194120863	6.24885672156586	5.14015198111389	5.15532487533664
Carbon	8.10571470965258	7.95019291670231	8.84166469835601	7.57668285179517
5-Hydroxymethyldeoxycytidylate	0.190243916572137	-0.0985398410186128	-0.247585826260619	0.0123338280025359
2,6-Dichlorobiphenyl	5.3346585697627	4.23906842997755	7.11221485315921	7.07946610757887
16alpha-Hydroxyestrone	4.19374663719646	3.88972113906618	4.14824455509778	3.57948490528096
alpha-D-Ribose 5-phosphate	1.50831260811007	1.56468962415416	0.293772775461838	2.39260932593672
Glucocapparin	3.61231375712897	3.90379262836295	3.92139476562788	3.73214620226407
Fenpropathrin	4.72066763865423	4.44595124561702	4.97732268752927	4.2706248760206
Indanone	4.08352406123541	4.81391525534517	2.10342041112205	5.2629889377428
2-Undecanone	6.96799355626441	6.91868852340109	5.93551322062655	6.9706268451358
Cabergoline	6.37445094687539	6.39261637700926	7.19908064115473	7.8053474506084
2,3-Dihydroxybenzoate	2.77879125336949	3.21690801654102	2.85093283857272	3.47353384405467
Desflurane	6.08317353588614	5.51684004066388	6.91789145682029	5.47048078640152
Phospho-beta-D-glucoside	6.56035595688553	7.4642479476382	5.04012779463029	8.50439825411434
Phenindione	2.61562214725523	2.55398022155157	3.09571894972461	2.39916431981825
Glucoerucin	4.50546572378225	4.38622112842371	3.45305597728388	3.34723892176587
Lupanine	8.30814386277468	7.96094684702724	8.20602050305455	7.14754092998764
P1,P3-Bis(5'-adenosyl) triphosphate	6.00607979031882	6.35247219360769	5.23905333006977	5.69529539271339
Guaiazulene	6.82010673402575	6.92068436804752	6.16282652008735	5.82994819046905
Carfecillin sodium	8.51243931873262	8.28127091869926	9.76035939751254	8.47295381409039
Acetohydroxamic acid	5.25407411508601	4.80255077877505	5.10307536050597	4.12063931415016
N-Hydroxy-L-tyrosine	5.53193393787231	5.8043702299924	5.51201047032661	5.75672345272602
Colistin sodium methanesulfonate	7.16007655790131	7.50750932768193	6.59815020312638	5.95226009972019
(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid	5.01873770162453	4.6914967789437	4.29323504245366	4.39951221588685
2,3,5-Trichloro-cis,cis-muconate	5.76844048765059	6.29392318623185	4.78377767623155	6.64432052666573
trans-Hexadec-2-enoyl-CoA	3.93405430347623	4.21864418923064	4.11322570170202	4.67499685908945
Agroclavine	3.35490462107351	3.94198440696827	3.58556741331553	3.75739992267736
Sultamicillin tosilate	4.90669007482777	5.09082491713206	4.40024372604237	5.09855715526649
6-Phospho-beta-D-glucosyl-(1,4)-D-glucose	3.87438072858961	4.01920066957765	5.15114365305935	3.1963175877158
sec-Butylbenzene	6.57378199813296	6.29699867333283	8.45815412269037	8.64732969877195
Deacetylcephalosporin C	3.70486651237301	3.66973169758642	2.43273200875801	4.50687257754069
Dihydrobiochanin A	3.43993502780317	3.62779479044026	2.7170341817617	6.9439607427886
Bromoform	3.19694961160328	2.89763521697961	4.92404021056795	3.85016670113768
4-Methoxyglucobrassicin	7.257088729238	7.39229033458148	8.34215623140424	8.91570655912788
5'-Phosphomononucleotide	4.23234639941776	4.33613459841086	3.94932785676703	4.30308249614164
(5Z,7E,9E,14Z,17Z)-Eicosapentaenoic acid	3.81343882991217	3.18179654446718	4.42486319424085	4.76699055792891
Fuc-alpha1->2Gal-beta1->3GlcNAc-beta1->3Gal-beta1->4Glc-beta1-1'Cer	4.74994820583197	4.96281108768349	5.39756862066046	4.01874814023195
Retinal	4.03461545381797	3.62836269059942	3.39110882539149	5.14415865935482
Deoxyribonolactone	8.34209079999389	8.5197175585371	7.42567024350586	7.01110658567236
(R)-4'-Phosphopantothenoyl-L-cysteine	6.3719945947415	5.90877133374632	6.61114104676319	4.81144819646146
Deoxylimonate	3.54469277853405	3.2977096437311	4.20810362302423	4.384239630269
13(S)-HPOT	5.60418209247919	5.79362869538627	4.73295485309115	6.71008573449093
8,11,14-Eicosatrienoylethanolamide	5.51531241419868	5.38100353833025	4.16029843847515	5.93957603332917
L-Formylkynurenine	7.24995124878409	7.88556031796339	7.74897929994982	6.89790053015058
beta-D-Ribopyranose	4.37978709441965	4.44976842228235	3.05463311227515	3.58183627264747
3,3',5'-Triiodo-L-thyronine	6.64918377204502	6.63762417590418	5.86061927985242	7.98850929859867
Lipoate	7.34978580955714	6.59178017743726	6.09111440562641	8.46118034834609
Hypotaurocyamine	8.9525758784997	8.74531393701783	7.76020823485339	8.89962540667638
Sodium fluoride	4.92779640662868	4.97933818021352	2.80938768360349	5.31789840783245
Mezlin	5.14233653347908	4.65307086185449	4.17260120313011	4.79564381537991
Methylmalonyl-CoA	7.46709244487177	7.43014531255299	7.48492444349621	6.62259556232639
CDP-ethanolamine	5.57156672229157	5.36308926849884	5.47575213338953	5.98606768320876
Agathisflavone	5.43160320752242	5.78664655393422	5.62687946371112	6.44329881386702
Monocrotaline	7.75064086638632	8.5428398724057	7.397177116752	8.66808289180839
Phenothrin	6.77316217339433	6.45640803506167	6.90055045651238	6.71463899260546
Maleamate	5.03502958151693	5.17625034975716	4.57782574439889	4.76957542655304
Ciprofloxacin	1.73228151854838	1.74074830121329	2.72005672496375	3.16653792422612
Lenthionine	4.79925707584786	4.75789706908067	3.74930978948113	3.10502755806302
D-Glucoside	7.259280098992	7.92095076506522	6.88456201714391	8.13531498533885
N1-Acetylspermine	3.97763281958379	4.12905825162495	2.64648223035945	2.72978428655731
NA	0.383890161317636	0.850403666846843	0.778176396170516	0.761650217697694
cis,cis-4-Hydroxymuconic semialdehyde	5.54941495319563	4.90935257540895	5.57524196402444	4.63790932042469
1,6-beta-D-Glucan	3.75565027831673	4.6643727505724	4.17061343326927	3.92052325693548
N-(3,4-Dichlorophenyl)-malonamate	4.77698234804756	4.47813121347821	3.26967910140384	5.01276463989262
5'-Hydroxystreptomycin	4.77179074461145	4.37505637371317	3.46085704407267	3.42790833040848
Dibenzofuran	2.62933949594531	2.92954393553057	2.99946497573091	2.38482461529748
3-Oxodecanoyl-CoA	4.64883121070524	4.74120658418457	3.85229296125141	2.76241518486579
3-(2-Carboxyethenyl)-cis,cis-muconate	3.95747246807733	4.51765566165404	4.04784334987556	4.0207783468276
Acetoacetyl-CoA	4.55780970283193	4.77354527151283	3.87760561404379	4.05696281798298
Abietal	3.89424425836779	4.3445941588813	3.73106923597079	5.44490852675039
(S)-Dihydroorotate	4.12297990500834	4.08240353615562	4.09604653794669	3.83680176755745
D-Galactarate	3.86475896043169	3.95633455202647	3.17135576273452	4.02342170794615
L-Hydroxylysine	8.63544574724974	8.52284665728116	7.80719277214286	8.76994353382455
2-Hydroxy-3-oxopropanoate	6.19555325425311	6.55972607843946	6.93098422610392	6.63998604736691
Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside	5.60744581562157	5.38797836242875	4.43951734763399	6.37339450522596
Isonocardicin A	8.43591955270042	8.51078163513005	8.86629557216435	9.11411978594236
Tizanidine	3.21466715497748	3.58361702036653	3.64893728084513	4.2140470659364
Proguanil	6.1470695054138	6.94059916028814	6.69288557378366	5.67188275188734
Aerobactin	2.97528729002096	2.71638460167656	1.1589469235755	2.19272838488824
3,5,3'-Triiodothyropyruvate	4.03594920475614	3.79846698710686	4.25514028332557	4.99746323546005
Pyruvate	6.02281150229608	6.09795377395665	6.71643847562504	6.03284501187041
Indan-1-ol	3.88022593090139	4.34418167238847	3.82673345773672	4.6598893516937
L-Lysyl-tRNA	4.0347127858527	4.7435119174892	3.9465262685653	5.0996641126817
L-Malyl-CoA	7.94585212205928	7.97819359897069	9.31405738324681	5.36744687135518
2,3-Dihydroxy-3-methylbutanoate	8.18844492128213	8.40801065953957	9.70461773663201	9.23210588184109
(R)-2-Hydroxystearate	3.53826042195457	3.72081423590765	4.77240327583243	3.25024982211897
Plasmenylcholine	4.92342155228007	5.20216545673334	3.28077670688522	3.35915375336194
2-trans-Dodecenoyl-CoA	6.98352471465656	6.53454464283262	6.77490802982343	8.36407488595785
Glyburide	1.26743387853289	1.21512216580071	0.78820576120015	1.61524494852612
Sedoheptulose	4.12533370579259	3.29431018178805	4.08702116538524	3.71336369578625
Ticarcillin disodium	6.87216096512466	6.40116767231905	6.57736349196096	6.89721051390147
dGDP	5.76636835455257	5.5226233500474	5.11681956043436	7.23624132469535
1,2,3,4-Tetragalloyl-alpha-D-glucose	4.39653064263518	4.47461845145432	3.99205312322495	4.76579906481687
4-Hydroxyphenylglyoxylate	2.99149323987198	3.09094502346844	3.84796518702363	2.94216785733343
Oxalate	6.61959288621378	5.96970549206798	8.44711642000774	7.20808252582958
Ajugalactone	7.91931366943805	8.25562620781383	7.39834523308645	7.6621373166967
Siroheme	0.61754839736829	0.35218448540253	-0.763714704504202	1.36592713993614
NA	4.18932163492982	4.40172190753127	5.1517659411583	4.1316480219358
3-Methyl-vinylacetyl-CoA	8.88134302379155	8.64777346797501	6.21280678946863	7.85472471907195
Oxidized dithiothreitol	5.9699305223536	6.16627109149998	3.09502606231974	6.43918062308337
3-Methylbutanal	4.59580547322909	4.35395487032103	5.32148522924891	4.50894638342272
Tetraphenylarsonium	2.66074283182681	2.51800464718457	3.10897949470242	1.75919782943121
Ponasterone A	4.26030780999988	4.07395764907251	2.19617940325628	4.42475043663634
1,2-Didecanoylglycerol	6.5195876720412	7.27725013574079	8.91227540115429	7.6691415726946
Phenylsulfate	5.39557818001285	4.66657269150694	5.80709319588492	2.73514525035951
3-Dehydro-L-gulonate 6-phosphate	4.09052747853456	4.99923236960905	5.04666406534439	4.61265368006532
D-Gulose	3.1588064338979	3.11351034589759	6.27138154791252	3.20923251077495
UDP-alpha-D-galactofuranose	4.78458551330533	4.50552347897724	2.95502989774372	6.8718487066954
Flavonol 3-O-D-xylosylglucoside	2.59267506302672	2.06126742976689	2.80830279534846	1.57768744815547
6-Hydroxymellein	10.349741717772	10.5067024385472	9.78382152961448	10.8032017908571
Hopanoid	8.14493017356783	7.9682213374197	7.20894101344147	10.1160394612564
4-Hydroxyphenylacetaldehyde	6.35683839015496	7.11894462291986	6.95723137234872	8.7650134296264
D-Amino acid	5.23282520485681	4.81296650202681	5.86215556182891	2.8142120034145
Oleanoic acid 3-O-glucuronide	4.06737374940926	4.66481878140691	3.90771571526712	3.89757903743105
3,5-Dichloro-L-tyrosine	8.69246658441196	8.81392573472337	7.80932873944329	8.93728251954646
24-Ethylidenelophenol	2.41720993761366	2.80042267247248	2.25762495352105	4.2260645690605
Caffeoyl-CoA	6.92147111936617	7.2358008717956	6.16652929354313	5.37083415986851
Rutin	5.46508178219156	5.52597772360337	5.39185966646465	6.1650499062682
Cyanidin	6.72509987060105	6.55575684137202	6.43712483622334	5.85246895617693
Purpurogallin	7.82285597918631	8.22289047335771	6.82748690751993	9.68422173450555
Methicillin	4.97397030361913	5.70791183770575	5.56876688668457	5.07039536170763
Gibberellin A34	5.40452802788337	5.27819468635008	3.80241713854893	4.38334545174685
Glutaryl-CoA	-0.572029459512879	-1.00866522501908	0.582534376769378	0.426177320038773
D-Galactono-1,5-lactone	4.68399926804136	4.4940859931738	5.61753236911417	4.74486688977493
Adenosyl cobyrinate hexaamide	6.66327599018547	6.47943427838785	7.0328353426241	8.23078739292511
1,3-Dibenzyltetramethyldisiloxane	9.37706302709504	9.00570130315713	7.99866125074139	7.04695895074096
2,5-Diaminopyrimidine nucleoside triphosphate	2.70781287255179	2.37104949851285	0.76696943830313	3.48416625740958
Dyclonine	5.4625002053372	5.96052091897092	5.4876125778686	6.02121061057971
Lipid X	5.04529671482332	4.96872205861748	4.21204289496239	6.13241124949679
Fructose(pyranose)	7.75825917835152	7.6495775441663	8.81973916067011	6.03338440887653
1,6-Dimethylnaphthalene	4.50749448997061	4.46102461270125	3.41207706255344	5.10222024474132
NA	4.98974930924048	4.58335496918605	5.01203718859398	4.62856197234593
Alprazolam	3.07399434629333	3.22746179235883	2.73643092877934	3.12242626822855
Tetracenomycin B3	4.96125304426758	5.42167501714379	4.08068926880973	6.70923290388774
2,4-Dichlorophenoxyacetate	2.68266412275842	2.40353608261662	1.1256429657752	1.17496109695476
Aurantio-obtusin beta-D-glucoside	4.68585120357961	4.76860423961412	6.59254521994527	4.32259459510024
dTDP-D-fucose	3.79855798958121	3.70209496508123	3.99145670667765	4.83317487560834
Discadenine	4.6719964988723	4.92323618887942	4.75106296047371	6.2157530580298
Galactosylceramide	3.6324054579163	3.93956616405957	3.94426335986839	4.51923161415986
cis-1,2-Dihydronaphthalene-1,2-diol	8.32595721038741	8.85982528904745	8.05319207884688	8.10467543111412
Manganese	3.85665997299028	3.9947728372797	4.19269629134202	3.31419748538628
Chalcone	4.9290826177442	4.88008157784256	5.40426515799607	2.96083006701132
6-Phospho-2-dehydro-D-gluconate	4.20587537914257	4.00879892265997	3.91226760969827	5.88725836137295
Kanosamine	6.42946945505797	6.28283511451191	6.2637493602426	5.62998364817996
NA	7.53490919020683	7.66287193568955	5.33200628551785	7.05253357780046
delta-Cadinene	4.28642733680333	4.32175963369819	5.62396861126027	3.22504812324924
Vincamine	2.94935408609927	2.33120934299743	3.43294840499812	1.90568027094229
Dodecanoic acid	5.81943314881236	5.75191631814561	5.36141952669539	5.74112043062184
D-Ribose 5-diphosphate	6.05950868646038	6.1197737633035	6.34326909522092	6.73242100879279
4-Hydroxyaniline	4.27374507561846	4.27310018835462	3.82444311774491	4.20546666450795
Levan	6.36349878706045	6.18066120160154	4.25002062360042	7.41418377114209
AA861	5.40682150933367	5.39453324568297	5.39552976491287	4.81566213738123
L-Gulonate	2.43089393197925	1.91242414646272	3.29102568908334	2.68988927236622
Abyssinone V	6.22119296902414	6.5523734570995	3.23857851364801	5.19382900599928
1-Hydroxy-2-naphthoate	2.60742311000898	2.69289357822257	3.30368657050478	4.21828529980504
Pulegone	7.64521443360611	7.66713480124784	7.75141348900256	6.57618795818239
L-Glutamyl-tRNA(Gln)	5.74859113830786	5.94776090642057	5.48638337643184	4.57816086849083
(E)-11-Tetradecenoyl-CoA	8.27468308462047	8.01775695831654	9.34757493115248	7.46307064297466
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine	4.80881236222883	4.83745777140424	5.21865086156035	6.0901929950437
Phenylethanolamine	1.87993580344521	1.90231940202319	0.779483126598933	1.37430129363448
2-Hexaprenyl-6-methoxy-1,4-benzoquinone	2.21871171262821	1.95629630929938	1.94149895748284	3.272243711364
Dihydromacarpine	7.57166170595104	7.8296425428214	5.69296061523236	6.83968473736514
Alcohol	3.78585530297386	4.36563357134245	3.80177014075288	3.41889247554354
Sulfamethoxazole	3.04013620286895	2.93908225300188	3.3255508285394	2.05624456168035
Ammeline	5.60485580256316	5.79071847322706	5.15099098645405	5.32709988067767
Oseltamivir	4.48620598552756	4.18256922514606	3.65651582505875	4.59709667261105
Isoliquiritigenin	2.8636146927608	2.61834385141046	1.92222954942908	0.16822459535706
N-Phospho-D-lombricine	-0.0627763170409708	-0.527710940541057	-0.626220098021109	-2.25499214895164
Carboprost	4.09814554352144	4.40799461277338	3.73252275956509	4.29538799108879
Formyl phosphate	5.70882246112483	4.98398129698614	4.28502847953343	5.32240456382361
NA	4.30204321638966	3.76051058682057	4.08991953431317	1.1607107764089
4-Hydroxymethylsalicylaldehyde	4.70784215246219	4.71400426781821	5.08860420246975	3.4067017628219
Oxyhemoglobin	4.09483159504855	3.84505247602214	3.85469442694914	2.61667923700619
Triangularine	5.46980839824817	4.83938168029145	6.17155286863806	5.12719211472982
Pedilstatin	6.40251554295384	6.54110778864648	5.90432577820615	4.54306985871179
6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose	7.65319663099419	7.15695136850258	6.99621275505044	7.55460080197265
Vecuronium	1.85373769785037	1.85375788444789	1.10836013380033	2.20002795732486
Hydrogenobyrinate a,c diamide	5.43656594167343	4.8171479531951	7.01782255059639	2.9497267760965
Galactomannan	4.4933292679052	4.43197363874094	3.32764787093034	4.06750998102685
Pyrimethamine	7.10580802534461	6.70146322014528	4.60947539015701	8.21516703356073
6,7-Dimethyl-8-(D-ribityl)lumazine	9.44608892229032	9.06126515634672	8.45276269636037	8.51810522177012
Sulindac	4.98429147443409	4.35821063654987	4.86435728506909	5.00741188221289
Beta-amyloid protein 42	5.85700336273292	6.4163253517371	6.68945568089916	5.43455908598068
Selenomethionyl-tRNA(Met)	7.11267696380283	7.02947162351742	6.22373135461956	7.44442807504167
Cyclohexane-1,3-dione	8.04340241150105	7.5113717884252	8.19687842842348	9.91929365718809
2,3,4,5-Tetrachlorobiphenyl	7.39917610086145	7.41320574229436	6.03037739652007	6.96230680936402
Bendroflumethiazide	0.882191469754424	1.12033608436646	-0.45198336295386	2.41148200915464
Phloretate	2.6867453594259	2.77275182678356	2.25954708666578	3.16184035185227
Magnesium protoporphyrin monomethyl ester	4.39182945607277	4.19352383054836	4.1076815126489	4.95865831349843
Anthemis glycoside B	8.79825473936397	8.95345426220212	8.61431341674718	9.42818432733522
2,3-Diaminopropanoate	5.28367974013303	5.35902573431688	3.4799416604948	3.82813319152248
Bacteriochlorophyll b	5.18464654805364	5.2411864122797	5.05724224166632	8.28549168519884
10-Formyltetrahydrofolate	5.19760825636529	4.77095188800736	3.27461658984118	5.61763946194974
Cellulose	6.18594254153488	6.49900258901447	4.68936400500256	6.34884586621638
trans-2,3-Dehydroacyl-CoA	7.54968484867745	8.55440535825309	8.78799499636788	9.64807896633676
Levofloxacin	7.01397962135707	6.46237204925495	6.80439151046057	7.13177554798347
Ergotamine	0.276340671220673	0.0616730244169008	0.643821167997736	-0.391391902140964
(R)-5-Diphosphomevalonate	0.791879665963847	0.45829013051168	-0.30604237802422	0.354069824508875
Berberine	4.83112105691327	5.27438965807987	4.7216500003042	4.8206906879167
Cobalt-precorrin 5	6.51265883778753	6.59574060508141	7.14722767099311	6.95847303270514
NA	1.83856789635615	1.52881850350208	3.66440652229255	1.36632204252503
7-Ethoxyresorufin	6.41449190980283	6.38060385837016	6.44441125553844	8.49982022931964
Acrovestone	2.90802465441757	2.40362104692445	3.01609478224647	2.25155745536
Nickel chloride	5.51828266871099	5.56167312897626	5.64491763466605	6.7689945680383
Acalyphin	4.9966303639703	4.84629258697081	4.38927090147883	4.47488892515132
2,6-Dihydroxynicotinate	2.64889384776561	2.79720844801629	4.47833685250504	2.25463613284979
Xylylcarb	8.4892575256848	8.87353683561993	6.92571891278171	8.98140954513764
Ursodiol	6.43654901310988	6.44239585742178	5.43083409805859	5.43285049960719
4-(beta-D-Glucosyloxy)benzoate	10.7242854951279	11.2304256764722	9.89681026363647	11.4596297778722
Tetrahymanol	6.43597229350222	7.06364851722962	5.51021315366414	6.01185210791216
Benzo[a]pyrene	4.34145625862638	4.60699260506635	3.36446930767536	5.52110562122813
3-(4-Hydroxyphenyl)lactate	4.73904093103172	4.4915336787454	5.21322650982551	3.69313599710464
Methylmalonate	3.90534370193573	4.80097538963846	3.62755051741611	4.70011259839929
Leukotriene C4	2.43647939830305	1.42316224990345	3.33444162505497	2.84457552161339
L-Homoserine	0.65897684050864	0.174485533315948	0.191855754560172	0.0928568744924072
Rabeprazole sodium	5.00112643115783	4.52649562451983	6.18566678702682	4.27098938550985
6-Iminocyclohexa-2,4-dienone	8.08800321784317	7.75824021478878	7.80813688851176	7.83823707326419
2-Fluorobenzoate	5.77718818414683	5.62848160460871	7.16211112916699	5.36950845164211
Humulene	4.37034410758966	4.35790928309994	4.68602989136862	5.07634239856938
Palmitoylglycerone phosphate	6.58166668298344	7.24605582887314	6.87126170782119	9.05805152319408
6-(2,6-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R	5.37717118112548	5.36391690918781	4.72798113681924	5.87772489839524
Guaiol	6.16868386520568	6.56339671911786	6.29778890381133	6.01387822777945
Cromolyn	6.02998477653187	6.28205456505554	6.38758506166896	5.5794085404991
Dihydroergocristine mesylate	4.65953130728298	4.58692452088366	4.55281860536857	5.41829832643144
Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]	7.08240423088485	7.13368626383348	7.90507555009917	7.69251201964385
Glucocleomin	5.64230476976099	5.26388687052493	7.3051201873329	5.0674918915291
m-Chlorophenylpiperazine	1.88481492035584	2.34925140472836	2.99231352951093	2.03236247608292
6-Acetamido-3-oxohexanoate	6.25281558915403	6.47165222317748	6.2712118754677	6.99721639217167
2,3-Diketo-5-methylthiopentyl-1-phosphate	8.94730016430485	8.060451118339	9.34815423415418	8.90230377564053
Mucopolysaccharide	5.60696652309454	6.02556121132459	5.71725615630006	4.5497412952904
L-Arogenate	8.97912651160686	10.0846455127395	8.85817337181113	9.29076625446543
Milrinone	5.96065209744382	6.10451315632263	6.31237019009598	5.38101085947136
NA	6.09031634992042	5.72123127251428	6.53075466259381	6.17471674610384
(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate	4.53471663523292	4.69699567212714	5.82464557227811	3.49016861093972
Hydrogenobyrinate	0.887750630562691	1.1546506442335	0.983008813232113	1.26673744631735
GA2	2.70527852255934	2.56494469990329	3.86253289012471	1.12809214453659
Propylthiouracil	4.63989665111656	4.5625114217053	4.68466836211574	3.80902760688439
D-Lombricine	2.79937065457933	2.52617790152962	2.20869377504082	4.39692984096659
p-Benzosemiquinone	1.86217268351803	1.71287846646918	1.69555416997337	1.23934562271811
beta-D-Galactoside	4.9033135774863	4.90956323246753	4.05149603570754	4.48880191692911
Acetamide	3.80421975551102	2.83118928784033	2.46966166158673	1.88829993114376
Cidofovir	9.83467856365319	9.7521113995441	10.588282360804	9.49496478838035
Sertraline	5.21916128132008	5.43142063418948	6.44830954165005	4.95327140498655
Himachalol	5.89990402061702	5.97046762637688	6.28008547043147	7.63936688773404
NA	5.98154785952741	6.03930732347003	4.59624784937458	6.09058549224191
(S)-3-Hydroxy-3-methylglutaryl-CoA	5.10043907309935	5.02865887331354	4.87112332186866	5.75003918543806
dCMP	6.30937857599587	7.30277726752944	6.8707598979716	8.07663461779186
Gluconasturtiin	6.06356536656661	6.47885118826094	6.57147615156373	3.05594291462869
Ascaridole	6.54143721829669	6.48556333731673	7.4527147321203	5.23660526859859
Precocene II	6.98625133162751	6.46337063021772	6.07898690197428	8.566376513746
12-OPDA	7.08702018548354	7.16456967971745	6.22058951555011	9.08589400216183
Kanamycin C	5.11564756325395	5.24949032200696	4.51803210622598	6.74826944661882
Oxidized Watasenia luciferin	2.47350835082592	1.75413353906014	1.41115673596097	2.34521739272009
Nicotianamine	-0.307252630539003	-0.688155641758698	-0.68234347098363	-1.43925188026089
5,6-Epoxytetraene	4.10112988295607	4.49596629089536	5.30320526890733	5.1833758359931
D-Tyrosine	1.96518924766522	1.6804735834404	1.82050092881937	1.78335830457986
Flavoxate	4.36387761445298	4.6241274048006	4.56402624365332	5.35634673349935
2-Phytyl-1,4-naphthoquinone	4.51468542291742	5.12761301502336	3.06144576035212	4.21327901985149
NA	5.58548179477822	5.16208219987003	4.75649424950315	4.23332098011888
Biochanin A-beta-D-glucoside	8.34382621462293	8.29759816283563	9.52381090358823	8.05928605970285
1,2-Campholide	8.39583144678814	9.27358262144665	9.51122138014599	10.0102336927344
S-Alkyl thiosulfate	6.8373473300953	6.85355170327325	5.15304033351813	6.7575599768272
N-Glycolyl-D-mannosaminolactone	5.46462969117263	4.71581579209424	5.91969256756285	4.06228626402153
Penicilloic acid	5.84441783764835	5.76645609693365	6.27188565256338	5.19444251810514
NA	4.90427047526278	4.91696780262121	6.72479692136941	4.94621499248609
Pinene	1.81297484140023	1.15242491945973	0.720778479233898	-0.539792206867568
Fe2+	8.898251676595	9.23209288920362	8.19542518095562	8.68228390190565
4-Hydroxybenzaldehyde	7.37332911188781	8.15323028231035	5.8570408480634	8.68544225061727
Limonene-1,2-diol	7.3483002955896	7.01110370751116	8.25714096734983	6.60275796740055
Triacetate lactone	3.98832166343004	3.97931320004722	4.87245141443766	4.16591722287234
Aldehyde	6.15651652981563	5.86417535979462	8.59994834425998	9.11692481633798
beta-D-Fructose 2,6-bisphosphate	5.98438546840902	5.96543570404882	5.31223735663671	6.95189321258341
1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine	1.8653908576726	2.3906497405732	1.88558917695762	2.60500471526977
L-Cystathionine	4.66396060436902	4.64274063569475	4.92275441499421	3.82998617846882
3-Hydroxy-3-methyl-2-oxobutanoic acid	5.75521235529049	6.35067048101284	5.14069246696421	6.21779503875652
N,N-Dimethyl-5-methoxytryptamine	5.8061938734185	5.94553721428644	5.42269042592528	5.06981155753456
NA	3.74500127206496	3.78715962683808	4.88523144237697	3.05501939521358
Carbamoyl phosphate	8.7653175966159	8.94588886076202	8.65048348988172	8.72239903418742
Cys-Gly	8.7110966353668	8.85464813777208	8.36425810134476	8.9437970372267
Solanidine	6.39260134298661	6.7100093915953	5.69270919578851	7.31337110579327
DIDS	3.71559339733931	3.83510304045461	2.33512001757001	3.26425959805461
Precorrin 3A	3.12481002726747	3.01672036714775	3.77886475942909	1.36117596114579
2-Iodophenol methyl ether	2.4011792881247	2.50162352711305	2.00031237392437	3.83715328503571
Losartan	3.69080874387247	4.22613604813999	3.05869374036374	2.7745301668849
Tauropine	1.32354437603927	1.58502070120126	0.668553577476011	1.32469131865118
Acrylamide	5.99510738432249	5.80224353162823	6.54843801334409	5.26777897412183
Chromomycin A3	2.07303749385349	2.61796796348865	0.96290947491908	3.09837798054406
Conessine	2.60366765882803	1.70868660330614	2.4010209688858	2.41457277101031
3beta,5alpha,6beta-Cholestanetriol	6.36220606069748	6.12897819632307	6.85354842740438	5.76588508093655
D-Apiitol	5.81523896641186	6.49396498308762	3.72214059047478	7.4503489237888
Dihydro-beta-ergocryptine mesylate	7.27663482582587	7.48223897283693	6.63837122410276	8.45511847874609
3-Dehydro-2-deoxy-D-gluconate	6.00344597759957	5.61611510576694	5.58369597451251	5.62194363423473
Nigerose	4.86591458046362	5.64938647879949	4.6932462052861	5.87047315619645
(8Z,11Z,14Z)-Icosatrienoic acid	5.8801070869587	5.79086591083242	6.34661798387105	6.11082991999059
2'-Deoxyinosine 5'-phosphate	1.95607775839257	2.05399853746091	2.56364595334514	4.20464747922001
Melibiose	5.21924331801312	4.77316156143307	3.79546096957615	3.189405432898
Phosphatidate	5.37808909723342	5.84799972721787	4.02369181027329	6.85388970860506
Calcium oxide	6.56208239804262	6.391289838461	7.16319271974688	6.73731117281968
NA	4.90698137758887	5.42619650318926	5.00755280200016	5.78191463928344
1,3-beta-D-Galactosyl-(alpha-1,4-L-fucosyl)-N-acetyl-D-glucosaminyl-R	5.19153186116284	4.62046146579823	8.38787137384933	3.92227725710863
Ferrocytochrome b5	2.32948426848826	2.42659914074181	2.11014403768829	3.98034312306831
Aluminium	6.09757181352774	6.01329156586406	5.63416014557089	6.08176467940861
Scymnol	1.18951295115225	1.2215683926735	0.352266968616985	0.83349491688567
Kaempferol 3-O-glucoside	5.40854873633517	6.02698270496841	7.57975382665481	6.71763381798705
Agavoside A	5.81607797183443	5.72973444783592	5.8385210370051	7.76222029775298
Phenylacetylglutamine	7.85350207726429	7.54511789897329	7.72173331797769	8.66458533739113
4-Chlorobenzoate	6.85054154434254	6.45863719766333	7.07108167738561	7.55812198981735
Gentiobiose	7.04864843390895	7.15595914408481	5.59399339828424	6.81978141257053
Sphingomyelin	1.40371575998998	1.57096478932546	1.83965968083003	1.45092092778321
1,2-Dihydronaphthalene-1,2-diol	8.20464375672041	7.88483857125575	8.97127907370904	7.69758820950247
beta-L-Aspartylhydroxamate	4.12913329086818	4.09211679064751	5.41516241763836	4.5644777657371
Succinate	10.2942400760228	10.4406158724188	11.5669979874677	7.88815969337791
Aminocarb	3.65250133682267	3.26807693002452	2.19344174664749	3.942039773367
Echinenone	2.64237306329381	2.18778700126573	2.00514083756685	3.38165086584912
1-Methyladenosine	6.42710121017152	5.80691272331216	5.89935486253649	6.90762210249994
(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate	4.97579787085956	5.42950973208524	5.81275954973473	4.97589214489924
Hercynine	7.51973930398582	8.17672726316867	8.58844976304069	7.4199361723143
5-Hydroxymethyluracil	4.0460464027953	4.02575896038192	4.07318374673618	4.32386847421289
Diploptene	3.11455790657971	2.720505791285	3.41648515934132	2.08875043574768
3,4-Dihydroxypyridine	6.52135109688396	6.10411192413205	5.88586718549491	6.12726934302848
L-Arabinofuranose	4.50009715297346	4.5965303968971	5.04398666094771	3.66220656703453
Sucrose 6'-phosphate	7.15772638165377	7.76692050056846	5.95402546839496	8.57269611611058
Arbutin	6.28568846636262	5.84137928741631	6.17229174906221	6.14095064672272
4-Guanidinobutanal	4.54481069223944	4.61509586327503	2.57762071706371	5.140707579849
Letrozole	5.35189904874647	5.50894309846381	6.72265038890273	5.76970260878307
Ferrocytochrome b	5.73723961855214	6.61372073688647	5.12295644977675	5.71379564069367
Stearoyl-CoA	2.66210111646783	2.57482920395541	2.46591540985933	2.83238190984574
Glycolipid	3.84113493029995	4.54489855448846	3.92321886932152	4.8377520612729
Costunolide	5.59467952213596	5.68326586095298	6.23481062591278	6.14159681694557
L791456	8.70489664385319	8.9692938538232	9.68275186593363	8.32886943236158
Silver	6.61342731499444	6.90985520928111	5.00045019803851	7.64107683024353
Toluene-cis-dihydrodiol	5.97637491597705	6.28214842528821	3.68986304452445	9.98409177265549
D-Glyceraldehyde	6.85300268711387	7.18053925097929	6.66035319150572	6.26527413554629
Hentriacontan-1-ol	5.91661979028201	5.44332785763695	5.38183806363198	5.85722231395712
D-Bornesitol	3.69611328311734	2.95038618640232	2.34363675577981	2.75069945797574
(S)-3-Methyl-2-oxopentanoic acid	7.43160892962972	7.61448311516134	7.63044545501601	7.24678884649859
Z-Tyr-Leu-NHOH	2.82698327628451	1.97314281311051	2.74305713218169	1.59661413766648
D-Erythrose 4-phosphate	3.04979257608153	2.5617328598815	3.01553370243639	1.12741446235555
L-Methionyl-tRNA	5.6260526254485	4.76448706658541	2.98245938602852	4.00518133458663
12alpha-Hydroxy-3-oxochola-4,6-dienoate	8.38306598282497	7.86118262823052	8.48280857397823	8.00581283988029
Phosphocreatine	3.85522495058142	3.96557063359766	3.60707072651084	2.54952765954872
(-)-Linalool	7.10252620541924	7.41695294755573	6.21712770786826	5.93338833901999
Homoisocitrate	4.63749044526471	4.44309472008077	4.04818492134404	5.7394345175057
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al	5.9712940716578	6.57707433692948	5.19006616521009	6.34858341555858
Androsterone glucuronide	2.1281343603948	2.21910882678222	2.44358553748565	2.83818724440452
Polyarginine	2.87611788550035	2.6690368330192	2.68868563525454	2.6061409803785
Fructose 1-phosphate(pyranose)	8.78521328198879	8.6377031880493	9.01173025530256	9.84792982415486
(7S,8S)-DiHODE	5.04898139293772	3.98388321201899	5.34716118709245	4.73948265858622
4-Chlorobenzoyl-CoA	5.13570744933332	5.32202703442601	4.20375954534663	4.47053645802959
N-Acyl-D-glucosamine	-0.144833043506383	0.0116236255832982	-0.529742797479118	0.263741793426792
beta-Sesquiphellandrene	7.44059509670034	6.89334130184268	6.90618819967904	6.79583870335772
Desmopressin	4.73260209862286	5.22161524202497	4.36427233364588	5.67065728508616
Cycloeucalenol	5.90924612948941	6.01752604348256	7.48954342447293	7.87036082147106
Etidocaine	5.72336078937593	5.01563029642487	4.3992326596912	6.23150862044343
Magnesium protoporphyrin	5.78283357787058	5.36812933034187	4.78754466514978	4.57349325745598
Maltotetraose	4.19594394385962	4.81727112732281	4.77081386796406	3.90802065630978
Podophyllotoxin	8.76999525370749	8.91459617833519	7.51531038404387	11.5975261245049
Ergocristine	5.27157841758115	5.24304023753326	5.84791651087325	7.2049434710166
beta-Farnesene	4.66172178112605	4.62998433664364	4.54454609802673	4.36162472393053
Dipropyl disulfide	8.24365086865518	8.71308983898386	8.09403040962874	8.87805703688112
N-Acetylneuraminate 9-phosphate	4.25396929565979	4.41272660590486	3.98229544139925	2.76626979608953
Serotonin	2.30707194603238	2.42779833985779	2.54862447800468	5.13956044923872
5beta-Scymnol sulfate	0.822638521680913	0.931034504736441	0.87412577226534	1.95796800851389
2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole	4.79676331512322	5.03560497537042	5.45318133765647	6.00002401112465
1,4-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R	3.81120799839517	3.69601690021252	2.5741018234817	5.2277635939177
Cortisone	4.56821384975213	4.34865660194299	3.85206669357784	0.955121302064922
Fenoxycarb	5.15051999692616	5.24172610145023	4.07511464740436	5.24977846548686
Deisopropyldeethylatrazine	9.33385078059559	9.75060133766666	9.35838725787979	11.370723138991
19(S)-HETE	6.29080993080304	6.69465830504854	6.17963569215604	7.4185136422117
Soyasaponin I	4.60533469853418	4.81974966326357	5.29212318020851	3.73939213259542
Pent-2-enoyl-CoA	7.5473551638465	8.05063991597612	9.62995864299892	5.99896091942056
Thiram	4.38532154960651	4.48603099040644	3.89174637745702	4.73579681556278
(-)-Bisdechlorogeodin	6.04404305372492	5.93255374035514	6.11013344598264	5.55473556837338
Chlordimeform	7.32526570215606	7.01680495909742	6.55590027735164	6.5378318580164
Homoserine lactone	4.81430223892404	4.93050954337311	4.36966526965541	2.78500260404602
(R)-2-(n-Propyl)-malate	1.19610363575475	0.967382835333777	3.04898613151029	3.06995971245895
Lipid A disaccharide	4.0134675967931	3.88770465547494	3.52266748341795	3.60711519382169
D-Erythrose	8.72738477422132	8.22013208123264	8.95762888839367	8.38800764531604
Ketanserin	4.57438200821092	4.55330774814058	4.54295649443286	3.76691750596646
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate	7.27332004246583	7.48720836177246	5.8379865749469	8.36519114859025
Vitamin K1 epoxide	5.88547890129408	5.73868903483979	6.05905638382817	5.5700442259398
L-Glucitol	5.13980896054352	5.3693398238194	4.53862399361816	5.53015656654226
2'-Hydroxyisoflavone	-0.251766274752056	-0.373780613951723	0.468898194098582	-0.809423490568867
4-Phospho-L-aspartate	6.43282766789177	6.33618468171073	7.25054705998355	7.96725707923773
1,3,4,6-Tetrachloro-1,4-cyclohexadiene	3.79077655567817	4.028420697903	2.82306520682943	2.55306439998619
1-Dodecanol	4.25883100465191	3.8896514244336	3.93286266014665	4.66746060305467
Magnesium hydroxide	3.93266327562019	3.94221552686021	1.77283097827506	4.44721543765536
beta-D-Fructose 1,6-bisphosphate	8.62437306961975	8.59018003491226	9.3620218357401	10.7583475530116
NA	2.60738186010768	3.20268745362149	3.74435312084507	1.70259590020532
Dyphylline	-0.383535410500933	-0.357004622986134	0.0766087201282901	-1.51631446275932
D-Galactosamine 6-phosphate	6.09302671126385	6.18339984674722	5.59618784420137	5.4884679813688
Trimethaphan	6.53785281818716	6.36900561112345	7.21302736851871	4.14977919274352
N-(2,3-Dihydroxybenzoyl)-L-serine	4.62648440149787	4.51838693065155	5.93408098980725	4.32251059611001
(R)-Lactaldehyde	4.54128048916242	4.35466713334005	5.48220542271392	4.85961824653773
Cefoxitin	8.26037126931635	7.98721781133291	9.61153020020212	7.81575808749293
Dimethyl ether	0.670657118066751	1.18001263981164	1.1391521016328	1.48494095316958
Tunicamycin	2.84444792507162	3.01664535475416	2.96482424523056	1.34203440268165
Primaquine	6.47822983990262	7.35066603690694	6.73017686129621	6.29937728780046
Neurotensin	5.77321745613243	6.21225258475454	4.65587298545392	5.88827757917368
2'-N-Acetylparomamine	7.59279434454182	7.23296331772443	6.29174241957787	7.13981019767304
Salvarsan	3.39288328498446	2.9356951885949	2.02789155115545	2.74529112880225
Ferricytochrome b-561	1.79474866282714	2.1014838864965	-0.653423239124381	2.59843369979507
alpha-Ergocryptine	6.86650194110461	6.43826495782637	8.25822104996379	4.99202114100243
Ergothioneine	8.61217850781732	8.27658488399494	10.2124800442991	9.31194033587734
Erythronolide B	4.88699273487072	4.9099122306219	5.4388825686314	6.50924308482029
3-Oxoadipyl-CoA	8.77182263779449	8.73402552021907	8.2780707208313	9.13416570292771
cis-Acetylacrylate	8.15676685684809	8.04719339064174	9.02997440806274	8.24199281678966
cis,cis-Muconate	6.00456924862828	6.39888883692899	5.90725407558426	5.81570644322231
5-(3-Buten-1-ynyl)-2,2'-bithiophene	5.85982842511116	6.2441327071407	6.72112153761639	5.10612529158295
Tetradecanoyl-CoA	2.46870894223041	3.71319018099736	1.98795099101902	3.77012717353217
NA	9.47246466109106	9.58689756801343	8.66370537514923	8.40465960897192
(R)-Norreticuline	5.66393675571302	4.61746539780453	5.78180557703189	4.73071354023829
dTDP-6-deoxy-beta-L-talose	4.72143522886453	4.37240576889844	7.20930128969903	3.54652362705165
L-Histidinol	3.53081234874837	3.57508583465373	3.16107453463099	3.71774726353111
Vitamin K	-0.555185527847853	-0.405317310580126	-0.382106846102375	-0.77247166189914
4-Methylpentanal	4.35429208243307	3.90485181382897	3.44863220149577	4.86213003936572
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate	2.92882705246813	3.07274380183901	3.10082333914088	2.48962090795402
3'-CMP	5.1095053003934	4.57955485504882	5.38935965847155	4.71365611949354
Metrifonate	8.08736983749885	8.3960296228978	5.20646545336583	7.54871243361348
19-Hydroxy-8-O-methyltetrangulol	6.92889250873061	6.70454341417692	6.84708959908992	5.91576346960539
Clindamycin	1.33539430242238	1.30963989349986	0.588199117578486	1.32338944341128
N-Methylanthranilate	5.26592268537325	5.2423011765964	5.20745423031995	5.07257619403888
Heparan sulfate	2.93319592307773	2.90654233545185	2.12097995229404	3.29580251410432
1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol	1.54342557321617	1.21488134827454	1.17042821984614	-0.564593232339803
Nonanoic acid	2.68025793638894	2.80908026543248	3.24633664760772	2.5514154027113
(R)-Methylmalonyl-CoA	2.21311279806768	1.986079696633	2.9729347768851	2.06509293368273
Gossypetin	2.99613710937163	3.121610930942	4.36678040808677	3.54418712753999
Cytidine	7.69678388603722	7.69051692814073	9.04128847471087	8.35468307959968
Aminoglutethimide	1.44832722517293	1.70746363909896	4.21476238986752	1.68617999203047
Hydroxysteroid	5.74074938837777	5.70869987041092	5.49199907053436	6.52065385060272
2,2',3,3',5,5'-Hexachlorobiphenyl	5.08392117264885	4.81953981537822	4.94054214938824	5.79058216034342
Diphenhydramine salicylate	4.73449902340371	4.57097227864909	3.66787977616811	4.44333869991141
L-Oleandrosyl-oleandolide	4.97211594957366	4.79699045460948	2.6802048188674	3.43004740615945
Thyroxine	4.26792139913621	3.64457752509695	4.87838102267687	2.55334753062938
(9R,13R)-12-Oxo-phytodienoic acid	4.78965210766605	4.91264952775799	3.55505838085371	5.79062431021751
Coniine	8.32048875427836	8.34583309714652	8.90256438448329	9.52974972898997
7alpha-Hydroxyandrost-4-ene-3,17-dione	8.11015524387671	8.55394689452972	8.479110005961	9.56179250112979
UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine	5.88640988161738	5.45758068877984	5.28990445512072	6.46680618502322
Hydroxyzine	4.12266655714044	3.47869511861128	2.89895594236521	3.99878542810833
Phytanate	7.41973691071182	7.18630887197982	7.70780626255807	8.44572128663436
5-Amino-4-imidazole carboxylate	2.15414801028231	1.77390356464013	1.98944249176771	2.31465994347177
Nedaplatin	4.88220467293584	4.5176941447593	5.22057624057867	4.17644543267637
Acetylcholine	5.40747259839677	4.88808802931286	4.8722172795774	5.39050221586758
4-Nitroquinoline N-oxide	6.48602127093223	6.69676738254275	5.10232991115171	6.29642671050074
1-Palmitoylglycerophosphocholine	4.24460213386972	3.87962521794082	4.15301479513116	3.93267123790711
1-Arachidonoylglycerol	9.75736035351148	9.857352249866	8.50566007913472	10.7433501295001
Enoxacin	3.22413608591438	3.62082444624534	3.62257020441335	3.80621174734595
Formoterol	2.9278475007157	3.33598812382401	3.19552677112601	3.6076954502529
Eriodictyol	9.73557284510422	9.32198521427423	11.0768142746003	9.43141809722501
Cephalexin monohydrate	6.12230807961965	6.42466214122949	6.55162222285357	7.42269520122911
(S)-1-Phenylethanol	4.10811989579658	4.01034536996045	4.73264055097822	4.3422706297782
Gibberellin A7	3.13116697730539	2.3517299992194	4.22733565373416	1.91837044739595
2-Deoxy-D-ribose 1,5-bisphosphate	5.95900311433135	5.93490065611385	5.59390228069219	4.68663913896581
Cobalt-precorrin 7	5.4739610995129	6.41725956383556	7.15477859942679	7.08929678961038
L-Norleucine	2.32119518403625	2.65205977680982	2.14365480212784	2.27764175329175
Artabsin	4.78514193306994	4.71955351255937	5.08647372463585	3.59524927395154
(E,E)-Piperoyl-CoA	6.15544624787223	6.63627704235969	6.71778218982756	5.03519724135188
2,5-Dichloro-4-oxohex-2-enedioate	5.90811376171588	6.18708060714446	6.64668370135196	4.8227509267515
Sulfacetamide sodium anhydrous	2.61935433739569	1.69932050152942	3.55234411360959	1.49332145503753
Citramalate	8.94641980592149	8.84902067855809	8.26720351432213	10.5663346706545
Acamelin	2.84792503341276	3.09399967711693	4.08258489750016	1.05179659917914
6-O-beta-D-Xylopyranosyl-D-glucose	5.38790232719468	5.99192227944214	4.24205500167263	6.81467095996901
Limonene-1,2-epoxide	7.17208077147065	7.77744411734581	7.35017360265674	7.539340733941
Flunisolide	5.15745186160858	5.21996053945046	6.02447272272417	5.73259588737335
2-Methylcitrate	7.94036672726618	8.26149462908119	7.06187620371253	8.12263368474233
Choline	10.4286622905973	10.2025440941428	11.2242361611346	11.3167535991132
D-Mycinose	7.23269936867559	7.7523759019744	8.41950586731223	6.71611831886663
2-Butenoate	6.97751620803338	7.54195720830211	7.27847048593916	7.45685260161273
Sorbose 1-phosphate	2.94814534588861	2.40991300919291	2.69240061277579	1.10367945413323
O-beta-D-Glucosylzeatin	8.38885177843858	8.76640668688442	6.78549831341922	10.5278277751564
Ethchlorvynol	4.91228413402881	4.84983743147888	5.284319103989	6.29922324110993
2-Methylfumaryl-CoA	5.8178486672333	5.9474565619573	6.40128247489759	6.18282852367978
2-Heptyl-3-hydroxy-quinolone	5.23041895600339	4.86399117473704	5.5495410381308	6.44575892419027
Cyanamide	4.64719360845533	4.75927561919593	5.65810067874358	4.49690440136888
5beta-Cyprinolsulfate	9.16343260072924	9.18990723056689	8.99089682061319	7.31896153575198
P1,P4-Bis(5'-xanthosyl) tetraphosphate	9.09813238614752	9.03215866178194	9.11104023422105	7.52696389621771
Transfluthrin	3.31062235518408	3.25586202868504	3.16069862134991	3.56044829854889
(4S)-4,6-Dihydroxy-2,5-dioxohexanoate	4.15483067614518	4.16455526455055	2.97338409308985	5.51552478744344
Petromyzonol	4.99991410758654	5.57123040815499	5.1291532019825	5.30363036876042
4-Chloro-2-methylphenol	2.55122200332195	2.56259874105781	2.05824077499577	2.16290263570028
beta-D-Mannosyldiacetylchitobiosyldiphosphodolichol	6.23228981815465	6.30263500414542	5.93826649371001	7.53548422139714
Amaranthin	6.18557817621073	6.76823833614093	7.32055014358581	6.94223899075568
17beta-Estradiol 17-(beta-D-glucuronide)	7.71120922726436	8.10124000174279	4.20715683393136	8.29446371377303
11-epi-Prostaglandin F2alpha	3.32408316726007	3.78588486691594	3.97287393744283	4.78182908212174
Bis(4'-chlorophenyl)acetate	7.00906890601694	6.529296468364	6.48038059606445	7.92229302646516
L-Rhamnulose	6.83436420395682	7.38890388533245	5.70393359602736	7.21549905641851
D-Glutamine	4.70675420725084	3.86654962758658	5.45149020746884	5.78683208080025
3-Hydroxybenzoyl-CoA	2.4773434504351	2.58310557364945	2.43942263593225	4.16697848074466
(1S,2S,4S)-Dihydrocarveol	4.49287053596446	4.83907485574031	4.67247534373191	3.97911953434928
Dofetilide	8.33390131817182	8.8438663040248	8.48056547241511	8.10392049820774
Azinphos-methyl	6.44462702970358	6.16905851359226	4.04897079859438	5.33309684132306
Methacholine	6.18781126136522	5.68114695640716	7.13988354600361	6.83143192994382
4,6-Dihydroxyquinoline	-0.770035861964512	-0.52447658527362	-0.249982484543465	0.0376108282279134
S-Adenosyl-L-homocysteine	5.03222290315675	5.07546443746381	7.73928126083126	5.66980883195769
2,5-Dihydro-5-oxofuran-2-acetate	6.22941784942696	5.42011744625963	6.31375461832687	5.46332948083226
3-Chloro-D-alanine	2.72963156843102	3.20943104042137	3.00567020369149	4.02691707825802
2',3'-Cyclic GMP	4.04789752470516	3.66464793778445	5.16620270303626	3.62634671542235
Halide	5.63140947687616	4.78630738293293	3.54646837595959	4.96743052493451
(R,S)-Norcoclaurine	5.32778278391517	5.61950366437997	4.09809254676287	5.51109661812523
CDP-4-dehydro-3,6-dideoxy-D-glucose	6.91531671281523	6.48236396620385	7.27191675776445	6.10477350949937
11beta-Hydroxyprogesterone	4.73780735388673	4.63066365873184	5.79037595802871	5.08805460079285
GM3	4.90647571267223	4.70775065078144	5.9930349921853	5.74252001369398
4-Coumarate	7.16512778825398	6.55049285782976	6.9446872492103	8.72119924116985
Deoxynucleoside	5.11218851304984	5.22175604726897	5.5982554522327	5.33511628528391
3-Cresol	2.43678277032035	2.44754600526725	1.7087888030975	2.69058295201457
(3R)-3-Methyl-2-oxopentanoic acid	3.21043705050997	2.92484262718598	3.49256727121197	3.09828324275434
Docosanoic acid	6.54684930041388	6.30356038340123	5.81862254063923	4.9145767606603
Diclofenac	6.53474844305297	6.96828981109093	5.971474552873	7.31754233678915
N-Methyl-L-alanine	6.40194799372744	6.34239499775588	6.21018817362533	5.75503107335707
Benzamide	6.07777098837481	6.18074259738327	5.8535325863614	7.6702239828325
(R)-Mevalonate	7.26265998482109	6.80514037656949	8.14810416590891	6.08861963055307
Sevoflurane	4.12324758142454	4.46760380438972	2.7877070170376	7.18751104273664
Nevirapine	7.80463501928215	8.17665550696263	8.40214427575956	9.73290622837408
Gossypetin 8-rhamnoside	2.32299083992409	2.00400778986311	1.72303130351574	0.716241619525814
N-Acetyl-7-O-acetylneuraminate	6.52805072376341	6.91300527934973	5.954457075248	7.28112201985746
Cob(II)alamin	4.20898645160751	3.93812356134765	3.99693226258207	2.54541184961948
Tetraethylammonium	6.41334793199734	6.68853101647818	6.72071689189371	7.85167108490573
3-Hydroxy-2-methylpyridine-5-carboxylate	4.76772294160318	5.26149280011482	3.81487251292398	6.29134546034237
2-Formyl-1-indanone	4.03720421723068	3.73440716510425	3.5329478926566	5.05399663251983
Diosphenol	5.0976797910662	5.2727627211302	3.99982836418842	4.75548888813741
4-Carboxy-4'-sulfoazobenzene	5.62260601144874	5.45035784448758	4.07929569010608	2.89576725982793
Alamarine	4.99115962444215	5.29020384785243	5.01748614622581	5.01219097440093
N1-Acetylspermidine	4.60900931227839	4.73459098771095	6.10658551600814	3.95501688182143
NA	3.219906649498	3.26245958114203	3.15311725252475	4.85445625957207
Arachidonyltrifluoromethane	7.39557223884108	7.99500446181875	7.02301600837819	8.56940229185468
O-Sinapoylglucarate	5.09315002353134	5.8419453698478	4.94510607940901	6.55652711219147
Docetaxel anhydrous	5.52343581210024	5.41640376656223	5.31066777796181	6.31743837807431
Oxamate	7.67939054753086	7.71642691665145	7.92601236248159	9.16573215852157
5-Amino-6-(5'-phosphoribosylamino)uracil	8.4030023809901	8.93967436898937	6.68726511849404	8.4397881235157
Oxcarbazepine	8.10259062873458	8.04174336862091	9.18838410915328	7.35068455799689
Psilocin	4.35538766918214	4.14880335191083	4.01834381781243	3.70279818570844
Oxalyl-CoA	6.32428429180043	6.14581665579562	6.27779959027628	5.30411784201009
Fumagillin	8.27946564039398	8.7512592458325	8.20957569446999	9.62502326506275
Glucoiberverin	2.36350719861573	2.30880732934485	2.27247559753463	4.4793037560649
NA	2.27011841002729	2.76095586229141	2.65566954660127	2.77023593836026
3,7-Di-O-methylquercetin	5.24671541812423	5.79079262403641	4.1956224298664	6.99543426581044
Digalacturonate	3.81593927239309	3.55376655331214	4.73760889574228	3.9928510895034
Penillic acid	9.35560761180541	9.61426842109061	10.1160926199271	9.28590798998221
Neocarzinostatin chromophore	7.50624937161515	7.47762843899583	7.42896829414569	5.72455266918521
17alpha-Hydroxyprogesterone	-0.353316430274709	-0.146939889618418	-0.292520094629389	1.23587297395881
Curcumin	1.66803635972239	0.89583175034714	1.71565870548763	-0.551357856498124
beta-Obscurine	6.68495472006497	6.77461965490785	5.92299568460916	6.26190162993712
1D-myo-Inositol 1,4,5,6-tetrakisphosphate	5.77101265106738	5.64519033503867	5.47989011251983	4.56367985920846
4-Sulfobenzoate	9.27694341728336	9.08318127041487	10.7387529979769	9.19226634924567
L-Lysine	5.42559827264484	5.07467362954389	6.46651090279895	4.83731288494844
3,5-Diiodo-4-hydroxyphenylpyruvate	8.6810453581397	8.24162934272703	6.96883117034889	9.24024887360165
Dhurrin	1.07560186641975	1.25352834451038	0.375785448953876	2.38178309849311
Bitolterol	2.86779592232406	3.08854268345018	4.07747754494373	2.93417038395756
Terazosin	5.33231305665397	5.89577596481478	6.38002717478174	6.79773740183621
Amitraz	4.02267151056111	3.62387792689243	5.08753653207914	2.59599786236014
Nitroethane	3.39211169286557	3.17313709153271	3.62814651392602	1.9363686724509
Borneol	2.63324903263039	3.07939151575238	1.05594769536224	3.82358589964618
(3Z)-Phycocyanobilin	3.92187056793985	4.28835759694292	3.21848864018832	3.94745845737686
6-Phospho-D-gluconate	1.88586033787277	2.54976662745978	2.0126208117158	2.58661822574551
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate	3.65655302531059	3.67738076034795	2.24578802719272	4.95138709876869
1-Amino-1-deoxy-scyllo-inositol 4-phosphate	6.82715083920628	7.14593243539683	8.00948332908805	7.29705221819248
(9S,10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate	3.4655266725908	2.54161020066052	3.71543764119758	2.42485471563349
alpha,omega-Diamine	6.84054124074362	6.80566383681143	3.84216861433078	6.91232157163439
(1R,2S)-Naphthalene 1,2-oxide	5.65838797187931	6.1691635432002	6.68088773752756	6.3966146951782
Cycloartenol	5.79523008302713	5.23056452439459	5.85712256397498	6.40020937764454
L-Valyl-tRNA(Val)	0.704261520020236	1.24908950064136	1.13039272597629	-1.17125834333687
UDP-alpha-D-galactose	1.17030017461447	1.01877627433211	2.16496642191572	1.33793838230219
N2'-Acetylgentamicin C1a	5.28352323935533	5.72729363021293	5.54245025178147	5.96019357383556
3-Sulfocatechol	8.50155180348982	9.42887141145851	9.68007122081768	10.22533956633
2-Amino-5-oxohexanoate	6.89122051589999	7.05677381320645	6.53268741767697	8.97899383824743
2-Hydroxycyclohexane-1-carboxyl-CoA	4.77247259568233	4.95853219160111	4.08531606864532	4.0298812566211
Decaprenol phosphate	7.54266923353393	8.02535143931628	7.06631134284271	7.79161687805427
NA	4.72960329813665	5.11542067642623	3.96165847212797	5.32543268524116
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate	4.98055474897667	4.34931466427435	6.13219727923512	4.60904258809885
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone	8.05954496972267	8.57640969969445	5.8225534955649	9.44160389145357
N-Succinyl-LL-2,6-diaminoheptanedioate	2.622160668364	2.92934847635465	2.86762829146106	3.65113336019688
6-Deoxyerythronolide B	4.70862702414232	4.38764781870886	3.96505747297094	3.25186860023781
4-Methylimidazole	3.27025748102733	3.74881219429549	4.08586531300159	3.10744983086738
p-Hydroxyphenylacetylglycine	3.91238243760412	3.69284715378594	3.62149623844878	3.92273336739588
NA	1.74609397566166	0.471112333158902	3.13905459129884	0.0646917308346637
3alpha,7alpha-Dihydroxy-5beta-cholestane	5.24214209014757	5.64781339708897	5.6242207470309	5.09993663266559
8-Epiiridodial	6.96221038059289	7.06581617659885	5.27638677750564	8.29231429644739
Testololactone	4.82584388313677	5.00135094402314	6.23274661178231	5.94087546243015
(S)-2-Acetolactate	4.40523035015415	4.08254905056837	2.83692399894001	5.29310405418006
Hydroxyatrazine	6.22717369039408	5.72368991769476	8.42318472139786	4.91903331945037
5(S)-HPETE	7.6990611750668	7.77590782430031	7.73567839801423	6.76062455654999
1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene	6.9755412613889	7.53650337358148	6.39520059197636	8.74734581910666
Picolinamide	6.59987186890539	6.06759568115115	7.3951054639666	6.69832018795236
5'-Phosphonucleoside 3'-diphosphate	7.82676623113561	7.84850840205856	8.40448793103832	8.33433498348771
3-(Uracil-1-yl)-L-alanine	3.0219531424062	2.25556825766107	4.5470249193489	2.17338860256761
D-Fructose 1,6-bisphosphate	4.87358730676244	4.6393807801156	4.63140626345858	5.09023960341855
Glucoerysolin	6.88421905478628	6.73140566123884	7.98294449435436	5.22514582737485
beta-Cryptoxanthin	3.8111134020698	3.6812026770144	4.08141298856933	2.7700863540048
Psilocybin	6.43436390937913	6.66825042982596	6.9254514513626	4.8952391810013
NA	5.17025826474162	5.11455136644453	5.31125225012961	5.35553221639261
(2R)-3-Sulfolactate	7.07031166253408	7.02057553760147	9.82315518273575	7.61102753375343
Glucoconringiin	1.30577013227111	0.956396137435123	1.13936989213153	1.02661139611499
Fenchone	5.66280499795534	5.4914610619788	4.96855806830955	3.23936724888018
Ferricytochrome c2	7.04485639954402	6.97442203432584	5.35230390596905	5.93004427036495
Erythromycin B	6.10238412486433	5.47875988235046	5.74701787950649	5.26320250317298
Pelargonidin	7.88174662691178	7.25722488077085	9.32034638919369	5.94045589280273
2-Propynal	4.85156196985548	5.34020686970576	4.66802649570438	5.01521706029757
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene	4.77369119167914	4.59580929012184	3.80206035934707	4.16198606477624
Cl-	6.71295967429124	6.30908552506846	5.76184700748319	5.53089231655778
5'-Acylphosphoadenosine	4.62883179998728	4.15532207250027	4.04245725643639	3.40474071494526
Methylazoxymethanol	7.85610369980578	7.38105867342581	6.86922491550231	8.13319045655574
Bleomycin A2	9.16353488818669	9.59284209368836	9.89998756840772	10.1413735298772
Bis(4'-chlorophenyl)methane	3.86501978978761	3.48032957730547	3.24899720212387	3.56475073077169
2-Hydroxyphytanoyl-CoA	2.82448715214255	3.21174769400871	2.05488227809273	1.87956415424186
3D-3,5/4-Trihydroxycyclohexane-1,2-dione	7.64202038752167	8.2627163546218	10.2236736031528	7.65824979257134
2-Hexaprenyl-6-hydroxyphenol	6.43632370174588	6.41263507642183	8.51869498489054	5.44007539162924
3-Phosphonooxypyruvate	6.43900878785312	6.04062243737603	7.5777691294523	6.11034810847845
Acremoauxin A	3.0698035385105	3.04783290517356	2.76024489792799	2.5611196368066
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine	5.33291755877137	5.548249940763	5.08107152259112	5.33752118431993
2-Deoxy-D-gluconate	7.12068673186844	6.96093611238551	6.97965455130184	7.60223794883648
Titanium dioxide	4.26755187203088	3.43731343963124	3.25016608717594	3.61484773208423
trans-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide	5.67954824066838	5.44662781575484	5.14020316693675	2.75274261666781
N-Acyl-D-mannosamine 6-phosphate	0.367224278270976	0.404680569205151	0.19410954520622	0.766355048261988
D-Xylulose 5-phosphate	7.37669582558035	7.84927488591904	6.71986889757424	7.77336578758986
1-Radyl-2-acyl-sn-glycero-3-phosphocholine	2.21932794700974	1.77581949250818	2.97822476670385	1.89303685705943
N-Acetyl-beta-D-hexosaminide	1.82762995339131	1.76724599730645	3.07663636929698	2.0664993680275
S-(2,4-Dinitrophenyl)glutathione	7.6058676483979	7.8750919034383	5.74381845924828	8.37931850296446
2,3-Bisphosphoglycerate	6.47363636406459	6.03933847290327	4.14827250160422	5.28916779095305
Fe(III)hydroxamate	3.85778102168267	3.8925971260995	4.62233891229396	4.39787778386304
Clomipramine	4.15923838784873	4.5229548275297	3.77782291931184	5.71420662086819
NA	6.79183875785737	6.72521249153595	5.99335446082482	7.17780023416826
Butanal	7.18140883931353	6.60470592932608	7.00586878859209	6.511273106933
Thien-2-ylacetonitrile	4.89594301468672	4.87984169948656	2.54421094158592	6.15376473513344
Carbamazepine	3.65984030879204	3.35647236354646	4.94641307801101	4.46049932674661
Bergapten	4.20089751205278	3.93649519128851	3.97337381540472	3.86979030371143
Anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside)	5.86778019189258	5.51666411922899	5.63524674376247	6.79877748153457
NA	4.62497217324189	4.92088643518605	5.03923061665704	4.12031252172059
N-Carbamoyl-L-amino acid	3.01259009262032	2.40199924526984	2.13180727821948	3.36436894921366
Estramustine	3.15517959556458	3.16500664027862	3.67989714252235	3.09278263513398
Atracurium	4.95482700065828	4.90100812867193	4.5624334573052	3.27528809056679
Neostigmine bromide	4.97852029729072	4.89686456983721	4.12056811204251	2.70226785604536
Glucocochlearin	3.9995260952347	4.31605887363979	4.12962772149463	4.67501624150727
Biuret	4.63665664881645	4.746585934657	4.83524404925728	4.44213878104971
2-Acetyl-1-alkyl-sn-glycero-3-phosphocholine	5.37908289298138	5.84381981921572	3.95394145465503	5.20086887788975
(5R)-Carbapen-2-em-3-carboxylate	6.00597792698303	6.55025730246441	6.26894881973325	5.43490258865933
alpha-D-Galactosyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactoside	8.34783892024044	8.49303955598105	7.55994997320632	6.41819885409323
13(S)-HODE	10.0944563047012	9.64289052101283	11.6815380763518	10.6791438805736
alpha-Zeacarotene	6.04429767885965	5.50490099711344	4.88130694778159	6.92624592945289
Flavonol 3-O-D-xylosylglycoside	3.21515974393226	3.04087471548933	0.824751279486225	2.27370672316608
5-PP-InsP5	6.45662521441104	6.74245102718457	6.31660152140716	6.56745361491238
Sorbitol 6-phosphate	2.68215394555324	2.73727751178764	2.86407707717234	4.27343322294248
Hydroxypyruvaldehyde phosphate	7.98656750018526	7.2538348514275	6.05472027359612	6.24610162281548
cis-p-Coumarate	3.30350016726933	3.38838153835426	3.1683364510535	2.37070200855874
Cyclohexyl isocyanide	5.61536388213669	5.62417950160515	5.28752312058825	4.40987698137838
tRNA(Met)	8.86604483158738	9.60724337828728	8.73194923667353	9.4689616091836
Rofecoxib	6.40508670192203	5.82492292754078	5.62445098862662	4.94371215688425
Sterol	5.03261943625729	4.3627404539791	3.42023428674422	4.5975551150424
Chlorobenzene	6.2829370448439	6.52135037177197	6.08348910506734	6.69670959892401
Clozapine	8.31043793647927	8.19195036136482	7.55237391988802	7.89840535081477
Cucurbitacin D	3.28072905335385	3.00361936396634	4.51455139342051	3.75833775246151
Clofazimine	6.2347679861654	7.0101906092665	6.73716595056445	6.51165931614109
Proline	7.6716731265546	8.52725716846605	7.77193029582884	10.4541265573752
2'-Deoxyribonucleoside diphosphate	3.93198244497482	4.45512105179862	3.79828173927108	1.83735232013769
Lauroyl-KDO2-lipid IV(A)	6.05674568773139	6.43888765475934	5.42317329501229	5.61008826209893
3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA	4.85260354397581	4.68712904421561	3.83023609124633	3.53417672923831
GDP-6-deoxy-D-talose	5.21891897245472	5.56742855307429	5.09914732735849	3.01757129390883
Bacampicillin hydrochloride	7.20036176223998	7.03806518160703	7.89635131172218	6.31162450781913
5-Chloro-3-methylcatechol	4.69284399580236	4.34282410476907	4.0959187193808	2.90557500734482
3-Dehydro-6-deoxoteasterone	4.68748417836996	4.66444529819408	5.63718462730311	4.36104601856679
Dibasic sodium phosphate	4.22725374987342	4.08847119679232	4.84508176981394	4.8165630592131
Talampicillin	3.30636101243755	3.45631229721868	3.09939283503769	3.87278430789308
Vanadium	0.65414639601985	0.660096983634105	0.328488437987183	0.0553427632333654
Protein	3.5641875992546	3.42609910300368	4.16858070794963	4.35294653743574
Heroin	8.39956552016614	8.83518943871402	10.0108146024217	10.0510384583208
Methyldopa anhydrous	4.86161344011828	4.94645021175383	5.24625904316017	5.27120775980626
Gibberellin A9	2.44362231869968	2.633364773331	2.18816969966906	3.24718451641775
Biochanin A	3.84918453149748	3.65254856600523	4.12165661681617	4.70228949400122
D-2-Aminohexano-6-lactam	2.22071102922783	2.60553851813391	1.87903600209114	2.27961989507204
Bethanechol	1.99481498405815	1.96188888787414	5.38463042210976	2.94713569247415
L-Rhamnofuranose	6.86250743858259	7.06083566206921	5.94538927063411	8.04732959326402
N-Acyl-D-mannosaminolactone	4.41774183485429	4.33281976994077	4.65287190106486	3.95850009830352
4,5-Dihydroxyphthalate	6.35433958566546	6.15678737109557	5.50673704060781	6.60888278586114
Deoxyadenosine	3.74645921670564	3.26426611638782	5.46249611382198	1.8011873001815
Parathion	2.11504464941704	1.56004219145483	2.45109407070699	2.00478455749972
Prometon	3.81909687369558	4.72086160141055	3.22889391443801	5.45997263766665
N6-Hydroxy-L-lysine	3.41550640598878	3.15188361673787	0.330761393638011	2.24928638226812
NA	3.13626005082096	2.90154170829272	2.92545908249268	1.71682324003882
Limonin	4.96460686818567	5.34858018724762	4.10686891865075	5.18828843684247
Tributyl phosphate	6.98612562116526	6.93180729534639	6.68482698815515	7.72355023531839
3-Aminobutanoyl-CoA	5.08713004814302	4.9893843480894	3.68874900926428	5.12391942343851
4-Hydroxycinnamyl alcohol 4-D-glucoside	0.952938040630499	1.09702799651353	0.070295944724257	1.29266723608354
L-Leucine	8.7896915906921	9.07154936882743	7.84211277598797	9.34332239090301
Lipoyl-AMP	7.36063707708885	6.44032277838732	7.30037410746954	5.36968880867559
(S)-Canadine	9.82832695605445	10.3251023674913	10.5196090746204	10.3286474092139
Azocyclotin	4.5186736721639	3.91740593428286	2.78083715971415	4.01424361082308
Adenosyl cobinamide	9.14257882857867	9.45378974699409	8.86789481619172	9.92112518038197
3-Carbamoyloxymethylcephem	5.4654281552447	5.04185105284	5.60866616359018	5.66680725423889
Oxmetidine	4.25306331181884	4.12273421138703	3.88641481199464	4.91152591736009
N-Methylanthraniloyl-CoA	3.33330873535671	2.73071063407577	2.91544428251142	3.69222577127859
Benzoylecgonine	2.07318384013639	2.52081583096743	1.61224239364055	3.63324550349158
2-Hydroxyestrone	7.07143852093839	6.98203004433491	6.5500984958185	7.83646021162557
beta-D-Apiose	7.5857494212968	8.09890689511173	7.66059412292831	8.69686042908923
Penicillin G	7.2879690883428	7.59395741313814	5.702367593366	7.68752799992943
2,4,6/3,5-Pentahydroxycyclohexanone	6.41041716124008	6.3923700294964	6.25119394853996	5.34631806307607
(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate	5.57568988711036	5.29890841441379	3.64852000382817	4.86286003323178
Suprofen	5.5152662858799	5.67773059604649	5.35703596782459	5.50328587592836
Benzoyl acetyl-CoA	8.98997248744779	8.52857433819929	7.22902142104193	10.6482583615669
D-Ribitol 5-phosphate	4.1087913259119	4.25258518994776	3.63972543033011	5.05805972032409
DNA	3.64721209808204	3.89455381647001	4.43548761258302	2.40716905523514
1-Hydroxymethylnaphthalene	5.82321118280877	6.05513210127001	5.181459313401	6.20493821781241
(3Z)-Phytochromobilin	3.82629716061551	3.55994167760114	4.69155819091854	4.14176871860341
Tribenuron methyl	2.45126477429302	2.94355501132583	2.48070851414735	2.31829756371252
Trimethoprim	3.2062088452784	3.58296137180039	1.82324071108875	3.52831939085539
L-Palmitoylcarnitine	6.00532028467271	6.58544768909891	4.95075159261969	4.68005653079202
ent-Copalyl diphosphate	8.80005952760493	8.45029244263591	8.77067899017881	7.72298222019743
Biotinyl-5'-AMP	8.1176677191121	8.51607500544644	7.10211305711154	8.18963734821027
Mercaptopyruvate	2.78891220633334	2.69839730576211	2.79812091871951	1.78662175458404
(6S,9R)-Vomifoliol	5.3543973512767	5.70908694909807	5.74958337297514	5.96369664486368
Biotin	9.06382666313407	9.05345206612765	8.86003921882265	7.7268234551336
2,3-Dihydroxytoluene	7.81812252094949	7.9014349789828	8.09162174762315	8.22380843085831
p-Tolualdehyde	6.89958627861051	6.48356701022463	7.9775086725476	8.21598304751929
Methysergide	5.41941860636762	5.7858841378139	5.44129239837583	6.47585753270574
Alanyl-poly(glycerolphosphate)	7.44631357237505	6.85057056874674	7.63209903040315	7.74023851737082
O-Succinyl-L-homoserine	7.17410592537299	7.42164872452514	7.85520342051053	6.67208759804924
Pregna-4,9(11)-diene-3,20-dione	4.61301768837019	4.58124140077181	4.34747017271684	3.35429370733393
Chlordecone alcohol	3.40899977526236	2.83652102589137	3.43555652445318	3.24915689190514
3-Hydroxy-L-kynurenine	4.42048528748263	3.68488050703426	4.80015034822877	4.85013714858243
N-Acetyl-L-glutamate	2.12789930859462	1.22298465986037	1.73053467973757	2.63648951314658
Doxazosin	6.75471249800091	7.10247768128275	7.37708982394634	7.07425523071002
4Z,7Z,10Z-Octadecatrienenitrile	4.7895703912008	4.64002040905183	4.96389068380983	4.68420047571644
Bilirubin-glucuronoside	0.33063231278856	0.767401344442122	-0.196745303405769	0.339436182856564
4-Hydroxy-3-methoxy-benzaldehyde	2.80586959921653	2.3921825279629	2.25114844871739	2.5278201075918
Sulcatone	5.77238686851389	5.93507484169643	7.05640205482437	5.15318465742581
Cephalotaxine	7.04183829825262	6.81664072530909	6.61787937214549	6.42341816276787
GQ1	5.75033639541418	5.56360649297888	5.59688963887271	6.28468839333329
Ubiquinone-10	2.71821006565732	2.95553295277716	3.1325881288948	1.84072872525293
beta-Santalene	3.49660308178542	4.07707431888773	3.32490697329279	4.33835557746822
Dihydroxyfumarate	11.1290477853962	11.3458010958719	12.7129305205199	10.8633417605485
Diazoxide	7.87360929095019	7.84953597645382	8.068088949007	9.49054469771812
Tolterodine	5.64511082876259	6.061430394877	5.18943860222292	8.0804572306728
Lecanoric acid	4.78503022968249	4.76243147027396	4.79077350078835	6.07874858540693
Nitro blue tetrazolium	4.89693432610171	4.88132880173421	4.69338671545258	4.68270739993179
Nucleoside 5'-phosphate	6.57954817863743	6.68261067176777	6.70494241812671	6.12518868747425
2,6-Dichlorophenol	4.56418891516932	4.64075387212915	5.7012786769008	4.84675735366435
dUDP	3.91099524323106	3.920632772632	4.41691503685156	3.40942133144111
Phenylephrine	4.45083934875712	4.16839824205675	5.59067936666641	4.56271015994897
Benzoylagmatine	5.05524780123787	4.91156857875449	5.107920059474	5.45389392027595
Thalicarpine	6.93935443501354	6.68460308041281	8.96064390085077	7.68973641833709
Pseudouridine 5'-phosphate	0.601187011990122	0.707917813229739	1.42520084484892	1.98403683865442
2-Hydroxyglutaryl-CoA	8.89618759555008	8.85370169541258	8.31503456142545	7.99198240049191
Prostaglandin D3	5.35970643744627	5.88282195575748	4.54544896300432	4.71448025287423
Heparin-glucosamine 3-O-sulfate	5.83011352654748	5.92472508504296	6.44354677073394	6.87144457533013
Capsanthin	6.2936810068724	6.4098767145721	5.85592120317431	6.27378726465257
Boschniakine	3.69200003109792	3.49069090731711	2.57926741991904	3.0267463146987
6-Hydroxyhexan-6-olide	2.76010106738287	2.43828525048226	3.50250234596214	2.53302432497035
Eflornithine	2.99050948652049	3.44974038842824	3.86514246312279	3.81288141066502
N-(3-Oxododecanoyl)homoserine lactone	6.13353708267075	6.79658717267225	6.24286016153007	5.51570224562822
L-Alanine	6.26825613897637	6.78378851553271	7.0587495370132	6.03613559576911
(R)(-)-Allantoin	2.5799280829083	2.730027006828	1.55906111696062	2.17719874098552
Gliotoxin	4.81415516707855	4.59334915597201	3.51809069802004	5.59745261557869
2-Heptanone	2.04318184474022	1.66556198767128	1.88670730032072	2.16768835456739
2,2',3,3',6,6'-Hexachlorobiphenyl	5.77576133645476	6.01343366088327	5.24850012786084	7.42997873199619
Tridihexethyl	3.97874905924488	3.7775817704627	2.92971878343347	2.98389126114194
Ferredoxin	3.39439115047091	3.45377861466388	3.12232101962169	4.5051983775001
ADP-D-ribose	5.55260144968449	5.47549112927496	5.11254146317911	3.52929893789512
2-Hydroxy-6-oxocyclohexane-1-carbonyl-CoA	7.27371717164528	6.81607068145322	4.89576945502088	7.00525435125327
Dexchlorpheniramine	1.61834378652121	1.37365492819705	1.84255886110954	2.49508882690711
HCO3-	3.99306478203122	3.58536080995973	3.45241060393765	3.8809047458841
Polidocanol	8.84347066865073	8.45682524228318	7.02669109034889	8.25138524968802
Ferricytochrome c3	6.13208941403122	5.37202236195271	4.98129072165086	7.12382031260086
8(R)-HETE	10.2376187080158	10.2300931903628	8.58197314241542	11.9011879942424
Linoleate	2.20163844092908	2.10422675906747	1.17616169370779	1.76314700161177
4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate	5.30807414853543	5.54541847202318	6.04637280170783	5.99900973974624
(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate	3.17312833192296	3.49806588992062	3.14567095220051	2.81956782783574
Amabiline	7.38200994387028	7.71779863639341	8.47076613306003	7.95525706210028
Indole-5,6-quinone	7.67419478058553	6.97389185782735	8.08861663463941	6.75371774645509
Vindoline	5.92086659188865	5.88201449697978	6.80871596089656	5.94172651129268
1-Hydroxy-p-menth-8-en-2-one	8.3550551908877	8.92874842422986	6.87059702329685	7.90466631970415
CDP-glycerol	6.93382394084754	6.60615882910743	6.27735290259242	5.1745685595482
Indoleamine	2.11470409900397	1.67046470729459	2.64636876209714	1.8827103028085
Mometasone	4.4716968306179	4.85719583143443	2.66112336100077	5.6797585488319
NA	7.04703839130334	6.82282960310198	9.22171193517143	8.33202000126674
Aminopyrine	0.396916042532879	0.66024692708782	1.68379121515691	-0.213130841406919
Amphotericin B	5.64440848155235	5.12507200988931	6.45691726968636	5.9251743637003
Anandamide	4.12409185866366	3.98116378296885	4.28705752047972	4.47700699034527
D-myo-Inositol 1,2-cyclic phosphate	4.15357510367985	4.75199250871028	5.29264138186482	4.44005273637141
[(1R)-2,2,3-Trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA	2.78241475474553	3.19300254558716	2.44602424030919	0.407206678003365
Codeinone	5.73803838066392	6.13127517141348	5.91185048837936	4.93641148458926
Glucobrassicin	5.54422863497705	5.15363697722183	6.43628377008926	5.52755859683907
Leukotriene D4	6.17980004215062	6.17228239360962	5.95721589055919	5.9253750531472
NA	5.7439752677511	6.04575180927076	6.73901639428717	5.97320510768622
Cartap	5.89194899683495	5.74379426392581	5.11502333315149	5.36047704873439
Acetophenone	6.05369687924922	5.50329068202958	7.43661602267081	4.7368440381552
NA	3.70386488390168	3.79647767491787	3.21666019221341	4.61153326313697
2-(alpha-D-Glucosyl)-sn-glycerol 3-phosphate	7.04367413674548	7.01709524300531	7.23426678530803	4.84920824345642
Urate D-ribonucleotide	7.18846057136098	6.7851717261156	8.57492482677732	5.73334286749463
5-Hydroxyindoleacetate	5.15461196502241	4.77107271664794	6.66248465944044	3.98404023888699
Heparosan-N-sulfate L-iduronate	4.45072358319596	4.06744832822542	3.42311265928104	3.99550264181625
Cephaloridine	5.15054288850935	5.56964758900665	6.03093618208889	6.82565112784644
Nucleotide	6.94103825953938	6.93132281682654	6.53008987693834	6.49153098548998
2-Iodo-6-methoxyphenol	3.95735295363013	3.76620295662202	3.64238740809017	3.12297097768451
Phylloquinone	6.66666261672408	6.65477562688481	6.9741700696717	5.6186410410223
Deoxynucleoside 5'-phosphate	6.41049494988081	6.49436113402427	6.57779575073977	5.82289094281788
Methylitaconate	0.89098979927975	1.27479282925668	0.983347058823836	0.409419651878534
Scillaren A	3.63150111838577	3.806142568309	3.42060851035736	5.21376861173861
Dibutyl phthalate	2.47352450351299	2.67327112900028	1.7879425819224	2.85098753796215
Acetate	7.31255568861158	7.67014762065635	7.74966975740393	7.69465029243798
2-Chlorobiphenyl	2.90362867744444	3.00658350189705	2.98780430145003	3.43790094149068
Salicylate	4.14890237682169	3.82716973688524	4.07842009683444	4.24718954036075
Magnesium chloride	4.53025374371402	4.10764348205375	4.43367357827408	4.39934855743093
N,6-O-Disulfo-D-glucosamine	7.38057817601502	6.96641986238406	7.86335492518918	7.69304201690367
10-Formyldihydrofolate	6.08142744542973	5.60720330398589	5.52816001574655	5.50871762473469
2-Hydroxyethyl methacrylate	4.82147098283261	4.62129517813585	5.64750521330617	5.16688099641767
beta-Maltose	3.57566149670717	3.36566601387703	1.31681419065757	3.33176446024177
Propanal	6.00842230397567	5.88744912136159	6.82567276781518	7.24483436521083
17-O-Acetylnorajmaline	4.78671386956073	4.97550112250869	4.68419915567764	4.40911964065928
Valproic acid	-0.167386391681098	-0.266739971195375	0.282553671394115	0.235827927996835
alpha,omega-Dicarboxylic acid	6.90439909261554	7.40812630440128	6.59805936286275	6.08621575777156
(1S,4R)-1-Hydroxy-2-oxolimonene	5.94932522436914	6.08969360999906	5.72789278014851	6.73434352648895
3-Methylcrotonyl-CoA	4.11441645636035	4.45974387468976	3.9668342783363	4.3934563569089
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid	5.313520205103	5.12195568149159	3.95184851097254	5.19374835821635
Paraoxon	3.50253961466345	3.02714792734281	4.37565042470236	1.26078856241869
Phenylmercury acetate	9.05858926536293	8.95116271599417	9.46504441074585	10.319579073065
(S)-cis-N-Methylcanadine	5.22866908167733	5.19658065944898	4.93373958517971	5.92952496663962
Stylopine	7.77636856244281	7.72707428823635	8.04474959683749	7.22059738872836
Methyl viologen	7.71296817844709	7.67319225616446	6.96605421605483	7.77052671137449
2-Anthramine	3.57523664868262	3.24133505719201	2.87897825542774	4.29871654259238
1-O-Octadec-9-enyl glycerol	3.61974201343235	4.36285383066217	2.80634127308639	4.77332556823666
Cupreine	5.54849094863596	5.34913214081081	5.91488593237175	3.29555457104549
N-Acetyl-beta-D-glucosaminylamine	4.23842673919029	3.73040489598133	5.31345673077553	4.11229503972163
D-Mannitol 1-phosphate	7.23165754973717	6.85688006475877	7.5018749870507	8.14227505108583
Penicillamine	5.34470037400183	5.55807607099219	6.359422961228	3.77473497434696
(+)-beta-Phellandrene	6.02512903091966	5.3784237887508	5.89789806562619	5.16949433962409
D-Leucine	1.46559311960402	1.33877046383586	2.17850946191859	0.795115101590056
alpha-Maltose	3.65955313745417	3.49164766731448	3.22206278889407	4.64584404188664
3'-Demethylstaurosporine	5.55390589500935	5.48156356525637	5.9902651002781	3.64284018622874
2-C-Methyl-D-erythritol 4-phosphate	5.8639355521204	6.18466003680713	4.30926557690629	6.74037580750367
N-Acetyl-D-galactosamine	3.07821689012535	2.77664972833088	2.92416969943823	2.02635312206478
Tetrahydrobiopterin	5.05486113169675	5.12597101127164	4.68692855189578	5.71889677218459
L-3,4-Dihydroxybutan-2-one 4-phosphate	4.26079649134751	4.34413363095937	4.42774842202593	6.28661481404173
1-Phenylethanol	6.61568487659372	6.93693976657394	5.51389610454828	6.51697447988612
Hg	5.59506547594717	4.95703288133541	4.38697451984247	6.34220987274654
(4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone	5.04611138900951	5.68594485176599	5.21538474854037	6.66533678900527
Quinate	7.20382892279124	7.4035371760652	5.96849228559615	7.88889922053658
2,2'-Diketospirilloxanthin	4.67589301261896	4.82293865081039	5.76048366570502	5.18784537904694
Intermedine	5.17308944320488	5.00887737848474	4.65136149353987	6.73267839785111
2-(alpha-Hydroxyethyl)thiamine diphosphate	5.03399580386615	5.40493597152577	3.73816191219114	5.15024657768085
11beta,17alpha,21-Trihydroxypregnenolone	5.300344859007	5.64615129063604	4.76390563964469	5.39856217727568
N,N-Dimethylglycine	5.96582906561603	6.25468998013467	4.916259652188	5.51140520931111
Deoxycholic acid	6.76521678877472	6.87372301013815	7.37589886111413	6.915915080635
7-Methylxanthosine	5.63184965783752	5.75749291603878	5.09553238287672	5.93869467888285
4,4'-Dihydroxybiphenyl	5.45647674956301	5.75868624898493	5.87948251981964	7.64877118746546
2-Methylprop-2-enoyl-CoA	4.78323122577419	4.70756736950944	6.2412586092292	4.17763819442721
2-Ethoxyethanol	7.21012199306254	7.36101906733093	6.70657228345365	7.86356994556089
Azatadine	6.17743819386496	6.01414501583986	6.62702292456962	6.52062723826053
beta-D-Galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	4.36723455158268	4.26079770795525	4.39566702575691	5.10130273578204
L-Arginine ester	5.73271326455699	5.76721932740758	6.15154860838063	6.18849938528849
Fluvastatin	3.47782088343857	3.3984158045878	3.30217272932253	3.69577336487453
Prochlorperazine	4.22474738110303	4.44918247327301	4.44837667456029	5.52174197104492
3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate	0.298393987211981	0.47726297234645	0.851923942452194	0.735259911488644
7-Methoxyisoflavone	3.46940029106269	3.36238273945646	2.68754902268266	3.85503065129324
NA	5.92433503515514	5.79878142620636	5.42196196957232	6.54900476799389
2-Hexaprenyl-6-methoxyphenol	9.34780494225327	9.10348593254969	10.2595794726427	8.843626412208
alpha-D-Galactose	0.926566193567132	0.973093621942731	0.567434218058984	-0.814119547866563
Pseudobaptigenin	5.31727513217808	4.99562912674779	5.96225126997578	4.59280002525712
Protoporphyrin	3.48677043810582	3.40652017025603	1.5905343688974	4.11588254610482
N2,N5-Dibenzoyl-L-ornithine	4.57873601246443	4.71433480300615	4.27856185004588	4.28815598438871
all-trans-Decaprenyl diphosphate	6.51253015748013	6.64781870387779	7.78834737149956	5.21588090275963
Deamino-NAD+	3.00053103756124	2.71683927015291	1.96499718651925	0.280466101030925
(+)-cis-Sabinol	3.1125109502135	3.32169850236619	2.82121141980446	3.18374164961536
20alpha,22beta-Dihydroxycholesterol	4.93573786184575	4.79427974841339	6.12704386472447	4.62282271010573
Methanofuran	1.97099500378695	1.65976349927187	0.755624960249087	2.44930072400457
3-Mercaptolactate	1.76193096047167	2.08085225171567	1.05207402406236	1.26685489458236
(R)-(+)-alpha-Terpineol	4.22357250444841	3.86139189524899	3.70142361438978	4.41033840426864
4-Aminosalicylate	4.24279404576332	3.85837985570666	2.96664966770759	2.73151750992733
3,5-Diiodo-L-tyrosine	1.80990267150817	1.70696833438419	1.86735856486376	0.310457396691436
11,12-EET	2.78212667996193	2.94646123108727	3.88563547600348	3.3742452460823
Quercetin	5.11100135355556	4.95298527501155	5.13658480940937	6.09937088441548
3,9-Dihydroxypterocarpan	2.25476212363701	2.68757982054818	2.47325423509339	2.17422890203684
Achillin	7.742631439275	7.76357529947628	8.52660330576146	6.28741295516012
4-(3-Methylbut-2-enyl)-L-tryptophan	0.881929906085018	1.38389804787316	1.47180175873883	2.75790322452822
alpha-D-Lyxoside	3.01694902072993	3.02577784384216	3.69900795140433	5.11854566956156
Ascorbate	5.50386778841121	5.9488033323868	4.28466496927298	6.60216737583718
Cob(I)yrinate a,c diamide	2.87210980819782	2.72882784007178	2.48153207412313	1.9691915065468
5-Methoxytryptamine	4.56619549008813	5.3394370731744	4.23882159314091	3.80703427252112
N-Formylmethionyl-tRNA	3.32350205366726	3.27846515111348	3.28286978065372	4.0148603955411
Zolmitriptan	6.31754725961973	6.65035934961992	7.1856932142484	5.45347240947887
Naphthalene	5.90401509471595	6.29664049781596	6.809811320666	7.95901894035796
Clavaminic acid	6.59992758523411	7.01636217694449	5.71175947556681	6.52200009468632
Gyromitrin	5.72945737695121	5.70711844370743	6.15683120145634	4.89799994213566
D-Hamamelose	9.17189234740916	9.24217918613997	10.4192647805814	8.85963087487175
3-Ketosphingosine	4.85703028887609	4.49265979411183	6.13835899447656	4.70177340616808
1,2-Dihydrostilbene	5.40467643148577	4.79162294946988	5.45819069077844	4.89964357897606
Gibberellin A12 aldehyde	1.9404627326118	2.35799199555592	3.37900125687794	5.56815342536053
Streptamine phosphate	4.32382370892466	4.8306787983672	3.708915750169	4.13948689770399
Gluconapoleiferin	6.90827272361651	6.60997575852622	7.83625451256813	8.64468022396047
O-Phospho-4-hydroxy-L-threonine	5.16368504544625	5.07783666935317	4.22631178311402	6.62405972773476
Estrone 3-sulfate	8.41603603372019	7.83970333867597	6.37458911359358	7.38813608578103
Tiglic acid	9.01210607640722	9.4266909931049	7.78030404719187	9.19053823841915
DDT	3.42415730572663	3.4987742263895	3.69791113465777	5.13271506943908
Gentamicin	0.979501625245176	0.972960427758724	1.21078058641867	1.931842998964
(-)-Epigallocatechin	7.27274769168883	6.82388371857039	8.40546714776788	7.40775646147801
Carbon tetrachloride	8.73015422304153	9.21748127237147	8.54199677897576	9.28662700477177
3-Carboxy-2-hydroxymuconate semialdehyde	7.04923500595255	6.96546696070584	7.23072366943253	7.6287724192492
Prostaglandin G2	4.57522752168358	4.69958538111928	5.2001476968126	5.6215942168391
Phenacetin	5.42207256950466	5.3799609502587	5.72308777251502	5.39327187524748
Synephrine	5.89215120217293	6.33065064226031	4.4552203280455	5.81144576679918
Paclitaxel	6.04119935646423	5.94162387778901	5.21607916599549	6.26834565109824
Peptide	5.75512383622889	5.55331932399445	5.06006033909337	5.76182650115692
1-Alkyl-2-acylglycerol	3.75268238226817	4.27067674481158	4.44664884318034	4.91730026407927
7,8-Dihydroxycoumarin	3.85477894959447	3.91581300869298	3.04921978841749	2.93249896568779
6-Oxo-1,4,5,6-tetrahydronicotinate	5.62500230639365	5.50037255681759	5.30788516145723	4.19375705421662
NA	3.58514433382105	3.15706416998663	5.58430302147916	4.88830326664239
Thymine	6.0424069706955	6.27035035292298	6.75249628781812	7.47769729066133
Divinyl chlorophyllide a	5.89637596181636	5.70059369068572	6.1873504926956	4.84619362734445
Tacrolimus	3.98935478803044	4.08966063175434	4.59338214975322	3.84540175779948
Aconitine	4.58677569302977	4.48229054815627	4.65766463918803	6.41066695735162
CDP-acylglycerol	5.05922803925282	5.16384095966796	4.24279469528437	4.30764110411455
L-Tryptophan	9.10468830485718	9.67711989308642	6.91973372703307	9.94649443100979
2'-Hydroxybiphenyl-2-sulfinate	3.46288479904398	3.621318733383	2.48196095765877	3.81963380964305
Glyceraldehyde	3.86948244107248	3.67940855614811	3.58838895065546	4.70856946957995
Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]	8.33332681559624	9.04877991142365	8.13241561456145	8.45385059077858
2-Hydroxy-1,4-benzoquinone	1.91919798582457	1.8987540110409	-1.02600895740023	2.52054380408044
Taurine	7.29009225267197	6.99430885224253	6.64209766577861	8.34957886622712
(Indol-3-yl)glycolaldehyde	1.87610087170065	2.70784697519321	2.10447745025037	1.27981245044919
Agaritine	5.94244317567179	6.09311229187931	6.61284107429664	6.70059667559473
N-Acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol	5.07152207446875	4.15572697309875	5.3776778672315	3.24864715250798
Dithranol	4.2962995353448	4.77023025314499	3.1984677135818	4.24414083184107
all-trans-Phytoene	3.11249000033047	3.23466076133711	4.35671865907896	2.45373408230399
Limonene	5.73475323170956	5.9926050645955	5.26686743647814	6.38892576993602
(S)-Reticuline	1.26905657498345	1.73454732392973	1.02855494516469	1.23546381603192
3-Methylsalicylaldehyde	5.22110787285212	5.59524154321375	4.57878339661989	4.00227618071503
Cholesterol	4.02674011641404	4.06593324144736	3.80161811887278	4.32073506957628
sn-Glycerol 3-phosphate	7.39506425049527	7.70235839055149	7.75020466530485	5.71528020983683
beta-D-Glucose 1-phosphate	8.02566485694307	8.46897274023615	9.03923336372537	9.17225375270711
(S)-Norlaudanosoline	3.54646652580556	3.39229454021292	2.78446349925564	3.60192932091653
NA	4.50427726733	4.66550015541268	6.28988865097522	3.80706236348462
Pantetheine	5.26885837853819	5.1578748619882	5.01942233266655	6.30180746870113
3,5-Dibromo-4-hydroxybenzoate	7.17063573085023	7.39356113680555	9.4701479510537	6.7446233114429
Bis(2-ethylhexyl)phthalate	7.59229183411123	7.51363044591621	6.2813101615598	8.9458649797661
Brinzolamide	7.57525991134076	7.54248685672992	8.69995520815726	6.7498909456706
dTDP	4.32259282350974	4.5875313678629	4.32168709865383	4.50090191619386
(R)-Mandelamide	6.20859308443407	6.06213442892878	7.12202423147815	6.84225465992943
Abrusoside A	6.84153481451037	7.07962458647023	7.86515369909524	6.83845503337766
Streptomycin	8.28952748606732	7.96328528722757	7.36360958861773	7.96577638741791
(S)-2-Hydroxystearate	3.22749676638905	2.86477435326022	2.94149770920983	4.04352966055474
Fluoroacetate	9.34500025814668	8.7755575201933	8.20889947898848	9.10230534131765
8-Amino-7-oxononanoate	6.42970860309655	6.56982993475032	7.88237786643311	7.56739322794114
Ethanolamine phosphate	7.07482514239301	7.13804017177815	8.64067761827083	8.09266261470751
Vetispiradiene	2.84885673862019	2.01974863401754	1.15336008414366	1.51343525328865
dTTP	4.05148946045451	4.38013175969045	3.52875321407918	4.28080941139063
Carbenicillin	4.86037483932127	4.62322027734324	4.83726257342744	6.45587430442015
Carbonic acid	3.47495361240904	3.08304400331933	3.63113408737768	3.98519709236862
AMP	3.85478059293737	3.91959708811285	4.9407269229652	4.36774599598382
Clavulone III	2.74461602280572	2.98737963440874	4.93347127025463	3.17619119493705
Ethylene	5.24545308141832	4.98136863345647	6.01279580692671	5.24845689503533
D-galacto-Hexodialdose	7.45757906840403	7.25757013596891	6.80830042443257	7.96092753177963
alpha-Tocopherol	3.8248539629477	3.62627849785113	3.23163844013911	3.3042850326788
Methoxychlor	1.32166377306669	0.563958647608308	-1.28647258299386	3.42596914372969
Glucoraphanin	5.9956522773168	5.79173535692328	4.52168784912856	6.22470529909743
Salutaridinol	6.01296329928675	5.70191140830518	4.81633172948514	7.65487644703318
Bioallethrin	6.0472088103416	6.34179240815787	6.13707432732328	6.99618632683116
Umbelliferone	6.24989981679855	6.79286124050391	4.90990193941409	5.69556540752746
I-Urobilinogen	-0.961709558756472	-0.956157745849167	-1.29427089061861	-1.77294928535061
Trypanothione disulfide	8.77385343861655	8.17196387119327	7.17281151007414	8.04475254062971
2-Deoxystreptamine	5.91976052072855	6.27697130561617	5.37612362247131	7.0714329181043
Heteroglycan	5.78285527919995	5.61033858198883	4.48642665085406	4.56337879772301
dAMP	2.6254929699726	2.79438244515725	2.237819348609	3.71189207558502
Ticarcillin	5.88864711834643	5.75270166278595	6.54446846235607	4.48989935879516
Propiomazine	3.49211200486635	3.29287117433805	2.16853523445531	3.95853262946324
11-O-Demethyl-17-O-deacetylvindoline	5.4220228473248	5.00997040698004	4.93355414108698	6.06324660236853
Triphosphate	4.72649584014389	5.02651021599572	5.18471156557613	4.16913553935067
Dolichyl D-xylosyl phosphate	5.02648798930901	4.79096911577248	4.61124990448843	5.29840873701972
Propiomazine hydrochloride	6.36021117409332	6.90280556974309	5.26223173118053	7.97366506444537
alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-R	4.88854926698625	5.14512954108704	4.50275417083576	3.33671934625462
Ropinirole	4.00180396287866	4.4464844404435	4.67917510836156	6.9176898252471
Hyperforin	3.34614567290669	2.9919835200411	3.53327591136526	4.09613417611476
p-Chloromercuribenzoate	4.42033602605236	4.00475949807683	4.15186471303961	4.48241444082645
NA	4.01492139214265	4.40938448254068	3.46522743719752	3.82768313468926
O-Acetyl-L-serine	6.95022029730787	6.67074710799394	8.10281130443439	8.69434146171693
Tomentin	5.19591884173811	4.85746737136424	3.01779845034938	5.31016533515924
4-Imidazolone-5-propanoate	4.00567914749444	3.83772977295835	5.63054423998729	5.28510775795329
trans-4-Hydroxystilbene	5.8464904759065	5.9562986622346	5.07061422059051	6.57939357009545
Iridodial	3.96153371030322	4.67656892192146	5.58033158993291	3.18236468165757
UDP-N-acetyl-D-galactosamine 4-sulfate	8.83822286019146	9.27263792319106	9.75592610593211	9.41168379978979
Protein dithiol	2.51052330199127	2.08945702646947	2.11830869543999	1.1870023187287
Peptide 2-(3-carboxy-3-aminopropyl)-L-histidine	4.67912000845941	4.79408797678423	3.97969879124883	3.95418879474706
Epichlorohydrin	7.04316175225549	7.48563049268356	5.52168211281568	8.31727087520347
Pregnane	3.73433827029687	3.47327279067415	3.88484529432612	3.97158104596981
Thujone	4.59313030913989	4.9233734297847	5.47984632818654	3.74072566406844
(-)-Ureidoglycolate	5.82255640758699	6.12253777513534	6.20734580411003	6.25077230306619
NA	2.97083915771199	3.06290009009137	2.65927141375527	3.7833898272809
Benzyl alcohol	6.99657534105462	7.67594224334705	4.73741056817962	7.49384501494378
Browniine	1.7354201906881	1.86176273889818	2.47957171038077	2.18051358171784
D-Allose 6-phosphate	4.53167757620505	3.78203334613002	4.34702940452178	3.5889674983887
Oxybutynin	1.68978099703417	1.93229888874495	2.65882730602515	1.97146544045076
1-O-Sinapoyl-beta-D-glucose	3.33305842309261	3.68466580055426	3.28213662697818	2.95003894112473
Guanidinoacetate	9.61776670174223	9.18052591780386	9.33456718236213	8.39015931035311
Aminomalonate	4.47288874233429	4.37790685028557	3.14179043316244	5.3104005666152
Geranoyl-CoA	8.99421700518242	8.79756161846804	8.40848357393986	8.91571426203931
Bis(5'-adenosyl) pentaphosphate	4.51431605668205	4.7608299215574	4.80569187340099	5.02140643459414
Kinamycin D	3.89052090724376	3.79194939351978	3.33678613613512	2.20848258581045
Fluoromethane	3.94104684900496	4.31049640768913	4.81978296664273	4.14586125688639
D-glycero-beta-D-manno-Heptose 1,7-bisphosphate	6.4094712971196	6.12021212236413	5.0494040649732	7.99722192280673
Phenethyl acetate	3.12222841421877	3.37601943193833	2.29124923216262	3.82218429461377
NDP	6.75053226713845	7.28304619485687	5.60203020035327	5.93520171209329
dTDP-4-oxo-2,6-dideoxy-L-glucose	3.51126590926803	3.88365370265742	3.22640895182171	4.38229087553761
O2.-	8.45814562473363	9.10157446284177	8.21508284887288	10.9545828343976
3-Keto-beta-D-galactose	3.37001544465382	3.26706847545759	3.79919662124171	4.04881766077122
Acrylonitrile	1.6195340317944	1.36913921379636	0.641055167759379	-0.0410418893196685
2-Hydroxyadipate	7.9818889256748	7.85982779002572	8.41991443739354	8.0090389519348
Daidzein	6.40726614990962	6.34027140324077	8.73994612543166	6.45125053873087
Acetophenazine	3.07461283988509	3.47304720079152	3.91795031551454	2.37881315969549
12-O-Tetradecanoylphorbol 13-acetate	2.60492601581148	3.07928671162643	4.0379021093003	3.64113486164563
Allocryptopine	4.99824515443748	4.64237467978417	5.3784021374992	3.37781655360604
6-Oxocineole	6.40201640703358	6.41814036774364	7.19885472225508	6.87002696537141
4-Fluorobenzoate	4.50531755268792	4.24874337077849	4.76463868435033	3.93770014029365
3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine	4.98744657942588	5.02057166745714	6.74410815353596	5.11736677853543
Ketone	5.28932741906531	6.22797986244714	4.01755482218985	5.16083039431149
5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one	6.06489223640827	5.95313741256891	5.74975076937194	4.68008167101779
Tetracenomycin F1	2.64792829681518	1.53969511122435	0.541933260262969	3.24907927885837
Carbonyl sulfide	9.96730813567092	10.0287789919454	9.20920832192016	8.9915678526108
L-Dopachrome	2.33666187457272	2.22218142829678	2.51895033433564	3.10088794669743
Benzenamine sulfate	2.27846334099917	2.40276498835897	1.99158901026547	3.77176948525759
3-Oxalomalate	4.52981508733495	4.36783878772724	5.04954756601476	4.05037085466332
D-Iditol	4.82089003521428	4.75644205984196	6.09997560647164	4.57998555858949
Isoxathion	5.40165747545967	5.67925130446809	5.21542777080693	4.34661985346237
Scopoletin	4.46926931625313	4.97732812566297	3.8717058683303	5.11053736655878
Phenylpyruvate	4.77997243381755	5.08625810017685	3.71803321422102	6.36283345000015
O6-Methyl-2'-deoxyguanosine	4.57243435593045	4.18625361087101	4.63005592485458	5.42396956540991
2-Dehydropantoate	6.51189651048308	5.39785239504237	5.55574158688387	4.83504164078791
Elephantin	4.68954725585681	4.65740100110866	4.77080183753127	4.6611118540849
Nucleoside 3'-phosphate	4.49398660215155	4.99342854152335	4.00864729039336	4.67268557994616
delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine	1.69739291243322	1.63043690868876	0.974758160985795	1.86951414173297
Bromoxynil	1.48094664107521	1.00394464114198	0.924233456987016	3.34665645251004
Oxidized Renilla luciferin	4.21442800519189	3.79107641502007	3.86045943522907	3.86996468277375
Delphin	3.12697052417201	3.1333519343554	2.77595321433078	3.49989355191748
(-)-Vestitone	1.46951921520463	1.34956702313262	2.42313410551583	2.0263730431301
Pyridine	1.48137710230005	0.863945464061394	2.57685586862365	0.106551093805543
Tetracenomycin D1	6.44496438903466	6.7282326071362	7.81561828501526	6.1595664516328
Aluminum hydroxide	5.21180597039807	4.68364630519027	3.67542267343235	4.31847896372946
Cephapirin sodium	5.78027400568348	5.96394038770099	6.83206619064263	6.59444112252407
Amifostine	1.7120731236049	1.80917886936182	1.35050944118052	2.8073370808724
(R)-3-(4-Hydroxyphenyl)lactate	3.69037075779492	4.13092139755471	2.75403846812513	4.65528031356721
Imetit	4.82171450349079	4.80693908026294	4.55140158473938	4.37385443763329
Deoxyribose triphosphate	3.62117706640102	3.37749781622045	2.21232659734123	4.10546851587447
Benzyl 2-methyl-3-oxobutanoate	5.2847967690084	5.14053910410547	4.66416844864538	5.61132798576152
Pteroic acid	3.92662175731737	4.17557158536046	3.78575291006917	4.07850205367996
N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(R1)-beta-D-mannosyl-R2	7.83917799756106	7.50701215958934	8.28113705842661	6.84278180587178
NA	6.05147513481041	6.21731506206832	6.0429079089383	5.80455740286605
Sulbactam	4.27999510327921	4.32669817754223	4.53058854400578	5.83344940367103
24-Methylenelophenol	5.85110972980298	5.12805767657616	6.24953556280855	5.81036312303849
(-)-beta-Pinene	4.17742033929682	3.78729320057361	6.3980433992135	3.16190973755785
Cinchonine	7.14184957358889	7.1157253439311	7.56423964092595	7.86312591915942
Methadone	7.09364434787855	7.23247649805768	8.94450391046072	7.51376834338005
NA	4.27885136724213	3.847168344134	3.85809716433194	5.16275395436002
Bergaptol	4.50775888953871	4.63911470010024	4.34671811800518	4.56600813822431
Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside	10.2656879890192	10.0476339344029	9.78792640914531	10.7022185092439
NA	5.16574642821518	5.3630940460942	4.68334047360878	4.57939183146957
TS-TM-calix(4)arene	3.01250683469958	3.60373913325451	4.39787495465249	3.80957838886288
Malonyl-[acyl-carrier protein]	5.68721838046872	5.51294434228756	4.71519627778147	5.87675604034025
trans-Dec-2-enoyl-CoA	5.09984517471556	5.00163200048636	5.97746801163392	4.74176827974801
D-Prephenyllactate	-0.0146312363466983	-0.528458024937105	-1.84360599484921	-1.18300472224306
Ammelide	5.65691595292953	5.2010437331985	5.30504505104458	6.13626680102005
Corilagin	7.23283224455357	7.75204683736432	6.84490409635193	7.98491502465709
Stavudine	4.20661608719501	3.91276830904291	5.67417244684876	1.75521928780978
CMP-N-acylneuraminate	7.51393339443604	7.61859833567631	7.60773260371267	5.60303830660421
3-Hexaprenyl-4-hydroxybenzoate	5.25304052499244	5.15077180021336	6.34064197126051	4.39772771712636
Adipyl-CoA	7.1601235339759	7.03033507845879	7.32153473635889	8.35400502864399
Cucurbitacin B	4.93357376825765	5.39838120205156	5.84732049040908	4.10053168354333
NA	5.19100239010287	5.31522148405837	4.35014346627888	5.04613546559653
Flucloxacillin	3.9794054553948	4.43433251475188	3.11297501091125	4.59583653066924
Isoprothiolane sulfoxide	6.81722716787523	7.0673554910606	7.16275341842308	8.02715550241524
Sphinganine 1-phosphate	4.2249677508783	4.00302379618622	4.56245559404711	4.22763840553223
Inulobiose	9.12210880110351	8.52863896405919	10.249585478833	7.21149739795582
3beta-Hydroxysteroid	4.13471069653467	3.96843013656267	3.79967242737653	2.49170263399735
Biliverdin	3.74069450802091	3.65697572575017	2.85374337061646	2.44195243150483
4-Chloroaniline	3.4382050896686	3.71556339568886	4.45459184451874	3.23103952529592
N-Methylputrescine	5.22460835394376	5.81637641990934	4.81189776201126	8.43547577097724
1-Alkyl-2-arachidonyl-sn-glycero-3-phosphocholine	6.74119919183309	6.4080568577864	7.38271530688677	6.09568890836567
Acetylcholine chloride	7.83960552192185	8.2685980904197	6.50269652781947	6.36215918776196
Thiophene-2-carbonyl-CoA	6.38547723838425	7.0414103222347	7.85034159820579	8.08493604685169
Acetylenedicarboxylate	0.476773447073334	-0.233514929254858	1.23955093069907	-1.12799872361748
3-Carboxy-cis,cis-muconate	6.42675849367889	6.53461601937673	6.20083857602611	5.99516569223694
2,6-Dimethylnaphthalene	8.07215972648333	7.81712209856956	8.15688716816407	9.08608034399112
4alpha-Methyl-5alpha-cholest-7-en-3-one	5.63714144186854	5.56292013126036	4.97493383063429	5.89380542510785
D-Mannosyl-1-phosphoundecaprenol	-1.4161137522105	-1.46738314311121	-2.75191315205416	-2.57956028855894
Imidazol-5-yl-pyruvate	5.87336343402172	5.43667205597776	5.8755808374571	6.80382453803164
DMPP	3.77349784655754	3.49674180709573	3.1616984266606	2.90270379533084
Peptide 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine	4.93007929971422	5.13436246230519	5.32285489504799	5.96072920863585
NA	3.18772375801388	3.24500005331897	4.70183690781909	1.96286575334795
Tetracenomycin F2	3.97195729769222	3.43077811249045	4.12163833259527	2.71976816882257
Glucoalyssin	5.29406223741627	5.01666030841675	6.51544824464015	3.1001301281177
Coenzyme F430	2.3122477931788	2.59009074949794	3.02829677876768	2.46637785289254
NA	5.32692313776219	5.72831712951874	4.84483707969397	6.23921879963329
Chloroacetaldehyde	3.91418155335519	2.99255050531066	5.23901086410183	4.05966799937729
Diazinon	5.8460337086484	5.96174615344489	7.20906984903369	7.00246312858164
Coumarin	2.53677477211537	2.8039429727597	4.83231640957286	3.31749849157971
Prostaglandin F2beta	7.21335093699431	6.59726644872772	6.76569010981402	5.73381230037451
Dibenz[a,h]anthracene	5.10619847453385	5.31099757638284	6.41872477000857	4.47945848153285
Fenthion	-1.40422011148744	-1.60194002642068	-1.28340274546761	-1.37714400907927
Quinoxaline	3.09219126053326	3.00424569171527	1.2912201681282	5.33112493822731
L-Fuconate	4.58968998461973	4.80556963269123	5.58888157817294	4.34681899289038
Topotecan	5.70491880714357	6.20127639185814	5.95660243274693	7.71853486510051
(+)-Camphor	6.17917655482762	6.25668337913258	4.56723369831038	5.63442231277752
(E)-Glutaconate	8.14801420394593	8.5965286785699	7.51141700063821	9.55718763798398
N-Glucosylnicotinate	3.74450933358007	4.07419449830657	2.93862670333426	5.64736689655594
N6-(delta2-Isopentenyl)-adenine	6.73632995390399	7.06982770609982	6.60046174732095	6.70229756415638
3-Chloro-cis,cis-muconate	2.03125979510079	1.8920606065181	1.80666034628002	2.32067220578091
D-glycero-beta-D-manno-Heptose 7-phosphate	4.19820142575099	4.30387760118074	6.73642996513452	3.72675221171301
4-Hydroxy-2-oxohexanoic acid	3.72130463274296	4.06715417670081	2.5633951554298	3.26123050822323
5'-Acylphosphouridine	5.4327820945127	6.31394066258924	6.43643250365473	7.53542310845537
3-Oxoacyl-CoA	2.4777247406624	1.89279102416517	2.13835453210688	1.92751279703427
dTDP-4-amino-4,6-dideoxy-D-galactose	8.97593737656643	9.14108567276112	9.60623216122198	6.58323779434185
Chloral hydrate	6.96460953624109	6.68033702445939	8.04140951849648	8.40911684564862
Ferrocytochrome c3	4.38635942410868	3.89690704724557	4.79445660962267	2.45664033812885
Butyl acetate	2.37367295548892	2.24938134956873	2.01770438762569	2.82300017989764
(R)-3-Hydroxycapryloyl-CoA	3.18557767095658	3.63465940671494	4.48498619365398	4.02836470411354
(R)-Malate	4.81462609916646	5.24382812398292	5.07252258840917	4.07333737687037
Homocysteine	-0.00665549486964689	0.334517321080759	-0.0690834290711706	-1.54084826249473
Deacetoxycephalosporin C	3.83441497681919	3.72281373543743	2.64224250017004	3.03645704286362
gamma-L-Glutamyl-L-cysteinyl-beta-alanine	7.24165397356956	6.75705275772311	6.90755010327257	6.28808003490109
Cobalt-dihydro-precorrin 6	7.3302344362322	7.7378113664907	6.05643550981994	6.86884683214085
Simetryn	4.55483040106814	4.77144686039736	3.99663508226299	4.89842309199573
(S)-Tetrahydroprotoberberine	5.54361897237544	5.59048695890449	4.23381956518497	6.64968468530036
N-Acetyl-beta-D-glucosaminide	3.17947600348843	3.75118393647668	2.55663967758563	4.78044039634925
Skatole	3.51775787992527	3.63255452224942	2.46381500070666	3.31924012701177
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate	4.1464271515257	3.36186007326775	3.91284102107569	2.36602128319461
NAD+	6.50136507468073	6.06136136188779	6.69091980954747	5.43349433977775
Dimethyl telluride	6.2986573152656	6.03200933900257	7.22014054367273	7.41840792230876
D-Fructose 6-phosphate	4.10340887508243	3.9191787356913	4.89605057987781	2.61451445759434
N4-Acetylaminobutanal	7.11883076598867	6.86303985145337	6.67462114417531	7.67129011381599
1,2-Diacyl-sn-glycerol	-0.390609320995888	-0.817478454834003	-0.908878371077534	-0.672395603526092
alpha,beta-Methylene ATP	4.34568161729569	5.49411524865262	3.41739025688888	6.32962688346445
Urocortisol	7.63933803747857	7.4074532444943	6.961432426741	8.80399886927279
1-Acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine	8.11702277036284	7.79178986311497	9.86453187916285	9.63900556934127
7alpha,27-Dihydroxycholesterol	6.72127488847052	6.43276952924212	7.53268085344092	6.17683403444831
Genistein	5.28427372409624	5.35656748935342	4.37506115535365	5.96845058373571
4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate	5.40472654829428	4.87761821503986	5.84438367265785	3.20927763409601
3beta-Hydroxy-5beta-pregnane-20-one	3.99949596932423	4.36314882512507	4.17200944375722	2.93820793455352
Adenosyl cobinamide phosphate	2.69861629326921	2.79369762853698	3.09004422091607	3.14017179666269
Sphingosine	3.78289661859264	4.23666498441321	3.52810455716641	4.27364810246119
Serine	4.70585021769356	4.41192471638032	6.32691589507304	4.65304324482916
Dichloroacetate	2.12834281573269	2.74124720402175	2.57779250672841	2.05518407201525
Biopterin	4.51365527212139	5.38721033689611	2.85036796524058	5.48820067022849
4-Hydroxybiphenyl	9.05339004738441	9.25248998552199	9.16091416114893	9.08757223248919
Ubiquinone-9	2.96400510307849	3.28398662540764	3.59632756643804	2.58359295575308
Ajmaline	2.38028762177341	2.19176213040934	2.96742811166048	4.05974239161901
2-Naphthaldehyde	3.76709826543078	4.14291091731619	2.67089290377768	3.60038461008947
(S)-Methylmalonyl-CoA	7.04883738889319	6.42282746339208	7.3937239718323	6.62632077423334
2-Methylnaphthalene	3.33450133121954	3.93478716179036	2.12799999829741	4.81178043103407
3-(3-Hydroxyphenyl)propanoic acid	7.88415444778095	8.27106216007234	9.04285898755074	7.39714592243522
3-Amino-2-oxopropyl phosphate	2.46156192495967	1.99259041399524	2.72469633824074	1.78191478987105
FADH2	4.37138201941958	4.2815948567755	5.87545511732833	4.87862159905596
N-Acetylputrescine	3.771604435475	3.79675455009192	4.74704512000998	3.58837759681682
Levothyroxine sodium anhydrous	3.87124694972881	4.39915993394324	3.97180936551261	3.03524148989403
Cyclohexane-1-carboxylate	3.87020587801158	4.01417048698348	3.18238973177735	4.61443395810316
Glucotropaeolin	-1.14248607107422	-1.90738881283455	-0.613081073960392	-0.457671005544267
Acebutolol	2.37106781355268	2.27654346081527	3.88585811273866	1.5440224136448
Isopiperitenone	6.35411227154417	6.64327318253857	6.97339126587075	7.21087248509473
4'-Hydroxyflavanone	8.19823419110046	8.12727761864194	6.7787479802372	9.24845150071522
3-Cyano-L-alanine	3.04202412670358	4.09292906790224	1.38826356986192	4.30701625337263
Lumichrome	4.13868561438434	4.00055188306409	4.70916242340875	4.85071642022534
tRNA(Ser)	1.75580228473574	1.34552838602217	2.8523247339689	0.202584201750119
2',3'-Cyclic AMP	3.70560874131821	3.75644046342926	2.2449780782545	3.75242726856827
Cholesteryl-beta-D-glucoside	5.72201134253917	5.63904768283259	4.28803943608943	6.22155114996864
Pralidoxime	3.42530010713379	3.05032810787005	2.73148624044137	3.22062048807573
Quercetin 3,3'-bissulfate	5.52882888489133	5.80581610670187	5.67481949426831	5.86140898567743
myo-Inositol 5-phosphate	4.77124348954559	4.46382127651951	6.93202693799045	5.60546231281538
Nornicotine	1.73839290852094	2.12692164638933	0.860345623073126	3.53669167889164
17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione	3.02531943260484	3.62787269211748	3.67035408385855	3.42467911334799
4-Methylsalicylate	1.43640878354871	1.19379097382395	2.70339536737219	-0.603954572655451
Asparagine	2.76989999001028	2.73025556274804	2.91713071072999	2.81666222252144
14,15-DHET	8.17298096083054	8.52486465233403	6.71863329953944	8.91032609802836
(1S,4S)-Dihydrocarvone	3.4480676749036	3.29116555269585	3.09288699695854	2.02673670842624
4alpha-Methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol	3.68781514327801	3.15411760760314	3.84116486644658	2.59088955160348
trans-1,2-Cyclohexanediol	3.06990202671247	2.37132018119096	3.57439523049196	3.56953940569573
cis-1,2-Dichloroethene	6.49372664057877	7.04794416868577	4.26505376272092	4.69390818705443
Cyclohexanone	6.35581107250386	6.475894152071	5.17192864369925	6.47945298960236
3-Octaprenyl-4-hydroxybenzoate	7.59307251728464	7.56447827592459	5.88610411543038	7.12080989266808
alpha-D-Ribulose	6.99872838071531	7.37528706050446	8.44046910711685	7.929092897828
Tefluthrin	4.06305820269449	4.14291037113495	3.51194899611485	4.2605739483508
10-Oxodecanoate	6.142971258024	6.03589549403607	6.11669366400268	6.95716462434247
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine	5.84673819440057	5.37562859750332	5.02274179810539	5.34304601006623
4'-O-Methylisoflavone	8.14388639348975	7.99478885956787	8.1820676590967	8.5109362289057
1,3-Dimethyl-6,8-isoquinolinediol	5.48051324723221	4.37751177663731	5.95874375681771	4.1710481606096
(E)-2-(Methoxycarbonylmethyl)butenedioate	5.63284545816517	5.96673629124567	5.14774460971542	5.82144637250273
3-Dehydro-L-threonate	3.91165919938128	4.42003291679584	3.92504254853545	5.39325608553612
Allopregnanolone	5.2453032941731	4.61684251816072	5.31691798957889	4.5947919495091
p-Phenolsulfonic acid	6.90935128124657	7.06276919930957	7.07382126984344	7.11124101258844
Thiamine acetic acid	7.98458313899509	7.83121395359436	8.91987245967766	8.9499282849255
4-Chlorophenylacetonitrile	6.56517397726238	6.26757736246078	5.17510035291664	5.92038971824771
Harmalol	6.06306977269985	6.08042182979003	5.23286531712195	6.65521323400164
Juvenile hormone II	6.13446549724009	6.33543514074814	6.14624420982839	6.8550311766288
Levopimaradiene	5.31356426350767	5.67094411700491	5.56844271981309	5.68977916830309
Dimethylsulfonioacetate	4.194519548785	4.40419086298253	4.68931681736443	3.08770267584743
Cholesterol-5beta,6beta-epoxide	5.1509716102224	5.1333403007056	6.42366817039932	6.11692524816967
Propranolol	2.59473941023247	2.62160350429268	2.87861959539457	2.43087318664737
(S)-2,3-Epoxysqualene	4.25523079447931	3.85903611575319	4.50439537025763	3.39634772359092
Octopamine	6.30478231074104	5.72491439274078	6.57813985140542	4.4936869972445
Desmosterol	6.23402031408816	6.4124247925329	5.69016050662716	8.37340012322275
Acetone	4.1057209939865	4.37720595838223	3.15087660146906	3.91399693910998
Dihydrostreptomycin 6-phosphate	5.31696199991962	5.29883731864196	4.54786102681678	4.43418258590028
5'-Acylphosphoinosine	3.97200212472939	3.38202737659776	4.70845507813008	4.46279764583387
Amphetamine	2.75447327124963	2.88693649465798	3.41276720499637	1.71744900881958
Quinolinate	4.10572195554947	3.36048239787945	4.50165475500724	2.9197848575435
4-Chlorobiphenyl	0.776292603525286	1.03223369407739	1.56153933884782	-0.733142279406667
5-Dehydro-4-deoxy-D-glucarate	3.5438027348825	3.33424582324372	3.99461568405451	3.7814343111638
Piceatannol	4.50659928769327	4.30779257246765	4.14905089012829	3.70540298153135
Benzene-1,2,4-triol	3.77276864387969	3.61695098458285	2.22311378995654	1.64645943427706
2-Dehydro-3-deoxy-D-gluconate	5.20789569708308	5.17675363841891	4.61439206980402	8.38892422562021
2,6-Dioxo-6-phenylhexanoate	3.39884289586639	3.03682317076883	2.11258962730105	4.56577249793143
Androstenedione	7.64740780838087	7.71318395536912	6.05611954954362	8.11277435953979
Proclavaminic acid	5.06232815753211	5.01594927728301	4.22198634938385	4.81748509273721
LL-2,6-Diaminoheptanedioate	3.35277265335294	3.21348862603008	2.93513812084026	3.19775522113351
Estra-1,3,5(10),6-tetraen-3,17beta-diol	3.26649653735543	3.15049969906865	3.12419705369829	3.51196313299612
S-Aminomethyldihydrolipoylprotein	2.49483684245177	2.03921086906724	1.61614575304919	2.79710441628118
1,7-Dimethylxanthine	2.8996040694722	2.89785507923057	3.73287904484233	2.46148367551432
Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]	6.65304960161973	7.0147328118267	7.5820892020803	5.487126941344
trans-Oct-2-enoyl-CoA	3.31265948815139	3.3457452690822	3.02995207603492	2.91808288929165
1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate	0.666638113042572	0.937894106143672	-1.37308410104826	2.47934252254161
Bis-gamma-glutamylcystine	6.54802998614461	6.55423405126479	5.32449070082677	7.53314513708877
Etiocholanolone	6.19736265610037	5.71071549584908	6.67506752871313	5.3471520908948
Deoxyinosine	7.39444935213198	7.21950092428947	8.52670458761387	6.44644839297144
UDP-N-acetyl-D-mannosamine	4.26365226115985	4.59428768327533	5.48939817567895	3.82643715673069
Multi-methyl-branched acyl-CoA	6.40463959798144	6.79171260405498	5.91635551193166	5.78338055146473
Reduced riboflavin	5.15069411672666	5.00266443440105	4.70722990259867	7.10606667951081
2-Caffeoylisocitrate	0.474698836012569	1.0213680541815	-1.03079729622107	-0.0944978888883723
Taurocyamine	7.10941047871151	6.90335180075473	8.06958026848217	5.7045263579484
Ceforanide	3.20534937694202	3.20588555940373	-0.281769571478113	3.86399628073476
Urea-1-carboxylate	9.79770974287336	9.88579135386129	10.0175617801026	8.53132610984798
N-Acetyl-D-glucosamine 1-phosphate	7.52639933902963	7.47185500894406	8.12385008301884	7.15912629875141
p-Coumaroyl-CoA	7.58117003087756	6.88233070708668	6.8184023596955	7.31090033205044
Isoproterenol	8.97697115547081	8.91111559998332	10.2941444273609	9.73293986886451
Tetracenomycin F1 methylester	5.4184138125239	6.45745290183068	4.96131180291713	4.74920321148493
7,8-Dihydrobiopterin	4.11060686685681	3.90858132394434	3.48976392621819	4.43021781679771
Acetyl-CoA	1.68304497276583	1.78376251993881	2.69271620312931	1.06025201416332
2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine	6.16466039387828	5.84312937558866	6.63890664851909	8.20437478390179
alpha-D-Glucosyl-(1,3)-D-mannose	3.57758485158783	3.35975136606465	2.94829321521418	2.51009490222594
2-Amino-2-methyl-1,3-propandiol	7.7379975462847	7.24623798716575	7.08564032249583	7.41844777618529
D-2,3-Diketo 4-deoxy-epi-inositol	5.12240187862606	5.59631071529925	4.20866312034484	5.79065483402053
3-Hydroxypropanoate	4.49433028514668	3.92964099584787	4.95708267576174	4.86633201999044
beta-Cellobiose	7.01728670964141	6.99932627965581	5.1679198058813	6.74614653278836
Tetracenomycin B2	3.68954232811433	3.48081659876703	5.94033075589024	3.45322355280921
Torulene	10.2682627325055	9.96070613595697	8.78063026128922	8.20226018734349
Vinorine	4.3893341969779	3.51937004523253	4.93573968454834	2.04764438841048
2-Hexaprenylphenol	5.19698640302492	4.78584998757257	5.54534999284729	6.88264350491207
Furan	3.62158241181593	3.58354647404142	3.92557874911988	3.5854112752479
NA	5.62856131980282	5.70907749603172	6.04539489570719	6.86851823517109
Biperiden	6.84034906343222	6.43380112748516	8.80143731758805	6.83808711261949
Metaraminol	1.97570608926242	2.33473036652155	2.40762882945184	1.27580260199079
(S)-Mandelonitrile	4.97059529915704	4.86704929959599	4.18482286699728	4.31476231486498
Flavin	6.21130331682932	6.57308524297268	6.10397621997747	5.87741991993046
beta-D-Galactosyl-(1->3)-N-acetyl-D-galactosamine	2.96623830910462	2.46969061119633	2.01432027880122	1.64222539752226
N2-Malonyl-D-tryptophan	7.23127911171351	6.82192901004353	7.31465024653438	8.53699197051465
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine	4.4796724856428	4.46327861674222	3.50334978170398	4.33017001497087
Capsorubin	7.07295179217048	6.90088389098582	7.63850130045559	7.96549870340215
Phosphotyrosine	5.9821585096668	6.52451198523309	5.99592058966365	7.04120291939781
Dehydroabietic acid	2.34825590023219	2.77360602937304	1.84400216605184	2.11540505401391
2-Aminobenzimidazole	7.21911465825676	7.88590222459707	7.51651959256952	7.60611171965594
Fe3+	4.28178170982263	4.00319679259262	2.91088865878901	4.13013672407509
Chlorphenesin carbamate	8.44679302011702	7.55476857452207	8.60346353030198	7.23480441614674
Triton X-100	3.3914653183517	2.8022269601045	4.90207882067875	3.38892441348248
Pectin	7.85461103574741	7.53938367565441	7.21800183989618	8.02036714298073
Theogallin	2.82642144873913	2.93967457257759	4.53206859843366	2.80868493715639
NA	6.14424230249332	6.26500830208004	7.47838087766896	5.31726433885833
7-Methylxanthine	7.8495867683534	8.50094543415367	7.1902985855567	10.3952178924137
NA	4.18785729690608	4.14642976725546	3.15503837279639	4.39226489991264
Deoxyribose	5.0982943750717	5.23929441284724	6.2958345105722	5.46172635552536
Prostaglandin F2alpha	2.93746966481383	3.30064081541652	1.17223446452671	2.77422532126953
Cobalt-sirohydrochlorin	7.06116044527158	7.59770478209488	8.51110081959045	7.16660718262246
(6Z,9Z,12Z)-Octadecatrienoic acid	6.5931035360072	6.46194094812456	7.31277765119406	5.93398297743218
Clofibrate	3.66556932868936	4.22737911023915	4.8169551653812	4.4649652202268
Tetracosanoyl-CoA	5.46699530143229	5.93309853380416	5.77207043845284	7.0153986989117
Antiarol	8.72439008863592	9.21279927943598	9.24022984354804	8.65199228344599
(1R,2S,4S)- Neoiso-dihydrocarveol	4.88769377621337	4.85857495115575	5.12883178979244	5.35710085277675
3-Hydroxyquinine	3.04553601132403	2.61778696051849	2.8939980353099	2.76393496969454
Fenvalerate	6.89896966302655	6.64377492878225	5.32859631986534	7.20544255878721
Cefonicid sodium	5.38643448242075	5.00730297952306	4.27702696972103	4.62773962294678
1,4-Naphthoquinone	2.96539872341871	3.02101069751365	3.9461641082044	4.75126496655337
NA	5.02855800816923	5.38407456516709	5.6830771695691	5.33728984583354
6-Carboxyhexanoyl-CoA	1.95978670849541	2.57877447978967	1.95265964765035	1.6363790951188
(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate	3.65330140370995	3.71595502393708	3.32492331308078	3.55219579163009
Cyanidin 3-O-rutinoside	3.50127199721797	4.36035309037326	4.13094438517016	4.69259030096045
NA	4.93143950703076	4.87540651519251	5.98917115005418	4.95213118130487
2,3,5,6-Tetrachlorobiphenyl	-0.944593549777778	-1.02178584462399	-1.86134618638503	-0.327359135922813
GD2	6.38926065463698	6.52338539193705	7.16497407205786	7.61325188605418
L-2-Hydroxyphytanate	6.46042337760561	5.82059443924605	7.03517646801089	5.91770001168141
Hepoxilin B3	2.7320664216549	2.99485203804063	2.34106733333708	3.53962739504919
Guanidinoethyl methyl phosphate	4.88703580711916	5.14275788872674	5.79712791275819	5.53699217514443
Ferrocytochrome c2	4.48328859602527	5.08377364378658	4.54169690980779	5.69999935646679
Betalamic acid	2.50247234456498	2.15391370304154	0.0420253644330391	1.40801572386486
(S)-2-Hydroxypropylphosphonate	4.79377883823151	5.30777284055926	4.8453209938228	5.42238819619225
N-Acetylindoxyl	8.33839176877336	8.55011618455956	6.80050719409665	8.70190121247579
o-Cresol	2.4439919757429	2.08750815686469	1.73056379649519	1.74313943824078
Xanomeline	6.49159868868443	6.12502059370699	5.5904426931745	5.02326711843524
L-2-Amino-3-oxobutanoic acid	5.98017434559145	5.53727128139457	5.8204300269501	5.96993812701995
Steroid	1.00658522648221	1.08018775858006	0.0732196937752095	2.1657445987779
Bicozamycin	2.18232936599216	2.49753252311337	0.0452159430962169	3.76680281590456
Pantoprazole	6.83569026904785	6.56248086360915	7.32323249665689	3.65098446451611
alpha-D-Lyxose	3.50103848913177	3.22556896274833	1.74056508570515	1.95123450797082
4-(2-Aminophenyl)-2,4-dioxobutanoate	2.52312126295232	2.11550572803726	3.39001373745722	2.87015150092899
(E)-4-Hydroxyphenylacetaldehyde-oxime	8.2288968088874	8.74047736018294	7.72445173308784	8.33355439301286
tRNA(Phe)	4.22125139418135	4.00137247063236	3.46384172755552	3.70996897463547
Telmisartan	5.52683949292566	5.29791608306819	5.1208270503311	3.22269582134988
Quinestrol	4.59495670403872	4.31332145128322	3.44263645682304	4.10854055993169
Phytosphingosine	7.11537782608956	7.57902421509729	7.46385920397667	8.23634137977222
Diphosphate	5.52379467003818	5.61192297469067	6.01469488298256	6.18478746720334
Spermidine	5.21539812567274	5.49744238921242	5.45047510972437	4.6057873527386
Acetochlor	6.66184320205154	6.41109570001607	5.36921103625061	7.79927489556284
Cephaeline	6.72254894881392	6.59333708239908	5.67924311709386	5.07351166955269
p-Coumaroylagmatine	5.66061850337577	5.80447815743774	6.16494093151348	6.34618805225936
dADP	7.1799248683303	6.805659521558	6.17989082081918	6.07565013729999
Arsenite	6.19757705426017	5.7964958679187	3.32052604325608	5.72026852181885
d-Limonene	5.9940852340015	5.95623999717197	5.15625427163696	7.46751343927496
Methidathion	4.08386039744324	4.87092917450105	3.11747915509932	5.98623122906564
Ferricytochrome	6.83493058478487	6.40519042871137	5.95802837124295	7.57491412871274
Cinnamyl alcohol	4.17932337730445	4.23912698786847	3.09139768954602	3.84839108560407
Ergonovine	3.34779431993374	3.93950036391856	3.5059625161147	3.84574518682266
Hypoxanthine	5.09166687466355	4.65075080099848	6.71819685972027	3.61046548925846
(E)-3-(Methoxycarbonyl)pent-2-enedioate	5.04992456193119	4.56987225988097	3.4178852519296	4.51216096333118
Magnesium cation	3.20992255878905	3.02906136808981	2.73318275806445	3.17689296297639
Pentadecanal	3.7020165226304	2.57289778497756	3.81632779033249	2.42411021659591
UDP-L-Ara4FN	3.89057352360808	3.50610798735285	5.9217321546788	4.34457504280857
16-alpha-Hydroxypregnenolone	2.89690629786433	2.31827472103098	3.02540647544729	2.65005323334976
N3'-Acetyl-2-deoxystreptamine antibiotic	4.79333917395606	4.75850574532431	4.44318292724339	3.96571673063705
Pyrimidine	2.13111459833419	2.0197543471629	2.85657246865309	2.22804089662881
Nucleoside triphosphate	2.23876296045268	2.14973022541889	2.32760990649904	1.69683868401616
(-)-Camphor	2.00121494200297	1.92038237846409	1.9963188394166	2.07074942772576
1L-chiro-Inositol	5.04403772013301	4.89525330579314	6.27857314262248	5.06762597657265
Chalcone	5.19992744363115	5.30446082927544	4.35134088024054	5.51935504419545
Lycopene	4.76975874055509	5.49875394419318	7.38367588329779	4.38449303939376
(+)-Medicarpin	4.19692238482411	4.08764624332406	5.31513990365785	5.04640651613324
3-Methyl-cis,cis-hexadienedioate	9.68924681547717	9.84536730950727	9.31291500848286	9.47566990610324
Aromatic amino acid	3.04556631681056	3.38430944545322	0.856222416428294	2.58758860374017
Epimelibiose	6.79446354136785	6.81974529559251	4.82873250309052	7.55804727817103
Streptamine	4.81651541439568	4.70557660013816	5.15280129416336	4.42503339939367
Amine	4.36697725431254	4.69269325692779	4.74516183865971	4.51567130071337
GDP-3,6-dideoxy-D-galactose	2.19421052166457	2.93130631342343	3.7708305707252	3.18549806696132
cis-2-Hydroxycinnamate	4.69081215528231	5.02942720043164	3.76603944001886	5.18887887489221
(+)-8-Hydroxycalamenene	6.28358258045473	6.14555487772593	4.01330700725135	5.45572407956753
1-Pyrroline-4-hydroxy-2-carboxylate	2.18776209534099	1.9144261060439	0.517407284087545	1.95996407943111
UDP-L-arabinose	3.22247297984218	2.77403116414303	2.80420728415959	3.60282833966999
Dihydroergotoxine mesylate	5.23929486857771	5.22810000786001	4.62155861452362	4.88793495210598
Isopimara-7,15-diene	6.85087225708226	7.41307561659252	5.90242401253766	8.45049600311957
Ammonium chloride	3.63934615498003	2.92522039767591	4.70602837172972	0.226324092655564
2'-Hydroxydaidzein	4.7411697795817	5.1343885584882	2.27377452462535	5.98098493350484
Strychnine	5.25083043890237	4.68267135359962	5.2278757772312	4.33349607898907
D-Cathinone	4.57791746017379	5.19055631918721	5.55174166030231	5.73502233385933
(9S,10S)-9,10-Dihydroxyoctadecanoate	6.7427535516886	6.60820312479249	6.85690974383847	6.04230838226715
20alpha-Hydroxycholesterol	8.11736092298663	8.29274575270554	8.2323451293303	8.54237876449036
Estradiol-17beta 3-glucuronide	5.43637651402797	5.30465897196163	4.36078271101319	3.8446453445063
Tetrapentylammonium	5.81230948284942	5.1617158914971	4.67608540175759	5.75753486115842
beta-L-Arabinose 1-phosphate	4.48358529547885	4.41393480332273	4.3459405913477	5.52903590885716
tRNA(Asn)	6.77056819786367	7.19754771461497	6.60652086313111	8.66326587061521
Nitrate	6.11705725888864	6.41282242149496	6.17496229879634	4.91875311403409
Promazine	5.36356884319042	5.43014686765746	5.97847199307851	3.76040549723312
5-Amino-6-(5'-phospho-D-ribitylamino)uracil	7.89627230894772	8.46244437330286	8.4769357050292	7.90151424764653
Naringin	5.74640581881099	5.23088678568615	3.95463861006443	5.1772679355867
6beta-Hydroxytestosterone	4.2098982243513	3.98507358356581	5.28609088473431	2.91387611330438
alpha-Amanitin	4.04494119977036	4.51637673895869	3.93200909723533	3.25671765448004
2-Methyl-3-oxopropanoate	4.67401196164797	4.65825943293707	5.02387638443547	4.19785093600243
(9Z,12Z,15Z)-Octadecatrienoyl-CoA	4.62197915076688	4.7492007801587	5.67399998399511	3.41350596197078
Uracil	5.36272539557587	5.39434677717723	5.32678610715651	4.3290982497271
Clavulone II	6.65233750327587	6.11260775092166	6.11353497238584	5.85946459154572
Galanthamine	5.78883137635086	6.34717956654969	6.51414005451564	6.71299094745557
3-Oxo-5beta-cholanate	6.47716988147983	6.39868879603145	6.72270826004967	8.75611815580849
Smilagenin	4.45773955724377	4.38011107657408	5.32132002110496	4.2068605088709
Naratriptan	4.87681785383973	4.57136577357586	3.14615751140209	4.26882614576841
Pentanamide	6.69887073536349	6.76067514914608	6.24040017534709	6.75304696990849
Anastrozole	2.58354167531629	3.20115217161342	2.64032616584061	3.70231392423451
4alpha-Methylcholesta-8-en-3beta-ol	7.11540408619784	7.21962637323957	4.47018664063251	6.7307517220222
Penciclovir	9.74868804765037	9.90933334737685	9.85388438592714	9.57144402764405
Leukotriene F4	4.1995051512081	3.78055169983405	4.31053746261733	3.48065689381993
Formyl-CoA	6.98323174428333	6.9516888557161	7.18220718195401	5.50065421375125
N-(Acetyloxy)benzenamine	6.92695560486728	6.9829159874027	6.87699671777912	7.17975466781335
D-Galactonate	5.19938586918645	5.27221782470309	5.06754740672398	4.9120419596066
(9Z)-Octadecenoic acid	3.69419564981311	3.83222039096705	3.58083627501667	3.35523729850509
Procainamide	2.27599074342404	2.23564663591919	2.24663369200647	1.36083393008236
Haloalkene	5.9060405034218	6.3756561114709	5.62626318000722	6.59842088251492
16-Methoxy-2,3-dihydro-3-hydroxytabersonine	5.02161540377998	5.24533859332363	1.99924219493631	5.85896483396718
UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine	2.95300655365344	2.97945208590405	4.38421998927658	2.99679801032347
2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate	1.76816005802677	2.19789423834243	2.82067542092157	1.49714658132883
Cefprozil	3.27712575884228	2.8747422298946	1.92779702551292	2.52394729242741
6-Deoxoteasterone	6.73159392770483	6.76451889329092	6.32836204153744	5.74448997841106
Paromomycin	2.98168556433209	2.95666954598453	2.3442277794772	4.5256835779747
(2S)-Flavanone	4.72850384681783	5.01744290488831	4.89604985704505	5.56812341910634
Hemoglobin	6.14867402128265	6.2868096574117	4.38494251641226	5.94549328406543
epsilon-Caprolactone	0.204341862836258	0.216719024293687	-0.0664836368287455	-1.26194984311693
Potassium hydroxide	5.56357560657072	5.85267703803865	4.63737480790155	5.89652268764768
11-Oxosteroid	5.08263326652635	5.31253586172878	7.3266881682012	4.32602010340545
Sulfanilamide	1.29875357867574	1.7644058356361	-0.243296009859809	1.39037561093512
alpha,alpha-Trehalose	3.41104565035871	3.18559136388456	2.87026079377549	3.65049031004118
4-Quinolinecarboxylic acid	4.0094274802255	4.17575297279087	4.2407200321803	3.59970294112592
Sedoheptulose 1-phosphate	3.62823825727201	3.25685091850733	4.41340323332948	3.76688643309747
NA	3.8944880815516	3.32053036532966	5.00941102342678	3.65903467864313
Delphinidin	4.79491198246063	4.2303721334061	3.41799426488791	4.77446193363449
2-Methylbenzaldehyde	6.64975699231096	6.59686769556619	7.38126916490598	6.91322686728339
Chitin	4.74407506980311	4.05280433422871	6.18131402039	3.51947521109371
Sulfinate	3.82345899265505	3.80787335565699	2.03548256715221	5.21782891688591
Cephalothin sodium	6.33637697438387	6.55232725484222	7.13584342926387	6.21586936765821
(S)-3-Hydroxyhexadecanoyl-CoA	7.01029664623389	7.25896764132583	7.84319095826377	8.5270833880735
Doxepin	4.71559235403405	4.86160975090197	3.7497225755972	6.10959127678409
2-Hydroxyisophthalic acid	6.72857184895392	6.4923759756445	7.12051919779184	7.78921843468421
3-Deoxyoctulosonyl-lipopolysaccharide	4.95619081277373	4.89702988843333	4.64526294860479	7.12387707356995
3-Oxoglycyrrhetinate	4.47053824686704	4.06379193788657	5.04296246942895	3.94764653532481
(2E,6E)-Farnesol	3.17337393991409	3.30357732812765	3.66954876287949	4.29027649740484
NA	2.7307396363144	3.05253986394739	5.7609107217608	2.85202172675879
Vicianose	6.52911419797099	6.88059879200218	5.04975180865924	5.63094064289763
N-Formyl-D-kynurenine	6.14142027624154	5.6380158460008	5.16276728482095	5.10751734445588
Myrcene	2.29661214252002	2.19232393931087	1.72971719037163	3.87242051123134
Tetradecanoyl-[acp]	0.940229062159707	0.549686692894525	0.612339088816551	-0.887973380102392
Pyrazinamide	6.18095730732538	5.95147476145777	5.16543238333504	7.4444296286033
(Z)-11-Tetradecenoyl-CoA	2.17386007282214	2.18056014908379	2.29177618577449	2.69470703486817
2-Amino-4-oxopentanoic acid	8.22068310192097	8.43757216682801	8.84525383110809	6.85845496452162
3-Ethoxybenzoate	8.68088509378195	8.69469107754562	8.15478138725866	9.0955040042141
2-Butyne-1,4-diol	7.73659581936162	7.96749743810436	9.17286933291244	8.18400651043557
15-OxoETE	2.48885373082087	2.73501347243561	3.37103784030445	2.37261643696844
Hexobarbitone	2.2313058236199	1.92747133720723	3.02330152860808	1.92626854322993
2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate	4.96084064148461	5.12175592279636	4.23977770749115	5.81049497163974
Ferrocytochrome b1	5.32517130952509	5.49619138546025	5.27573206980871	6.32898142028945
p-Mercuribenzoate	4.73058329706009	3.96311444286501	5.0443653545055	5.42252795525728
Glutamine	4.83040272410039	4.8080504387459	6.65395061870551	6.35931591389059
Chorismate	3.85407628563296	3.45321490505903	2.88311763657219	4.16804354341127
Benzaldehyde	8.33521287256414	7.79128406408161	9.1634828380418	8.22379541898434
6-Acetamido-3-aminohexanoate	3.84659653033816	4.27580649051875	3.76803703032715	4.33467883089628
2-Aminomuconate semialdehyde	5.60371268617508	5.53253138277733	5.77739495346882	6.80303518496048
Ferrichrome	4.22035534441065	4.11312203813171	3.5149079395052	4.80456423928895
Acanthicifoline	3.38810746241596	3.85036665413738	3.99943373450787	4.27538282008606
(S)-2-Hydroxyglutarate	3.69825221445254	2.94319023421248	4.69815917383539	2.52353692422741
Trimethylamine N-oxide	1.34759460528791	0.910015648771606	1.73018581667613	2.01568542833319
Urdamycin A	4.800337212165	5.74054201867166	5.02056696691176	5.12668058191324
Rodiasine	5.25880693158428	5.31211443240019	4.12430411786419	5.30427289332208
Megestrol acetate	5.83093780581026	5.88232937106247	6.35738889994265	5.50521180722433
S-Adenosyl-L-methionine	7.6230251149204	8.07368026113188	12.25544888467	7.33402378896835
Etomidate	1.68858349799066	1.76888263111801	2.42472300425826	2.25988763981953
Mononucleotide	3.88896221938783	3.84974712329217	2.21836552797222	5.44827485140642
Ethyl (S)-3-hydroxyhexanoate	1.72040508662731	2.04984772773106	1.48413143627488	1.70794250175121
Anthragallol	5.57786121284449	5.8956220319553	4.65917140291776	6.5079070376933
Tamoxifen	9.58350906504548	9.7963275021844	10.6304044924214	11.1312257636397
Acetylbrowniine	6.7441801990581	6.71827727763293	6.30399783627473	5.80833901774553
CMP-3-deoxy-D-manno-octulosonate	4.25977071524593	4.44963078221326	5.55447400189604	5.81506087114464
alpha-D-Glucose	7.59705855652367	7.74706794188827	9.0063569111329	7.226809054589
Acetoacetyl-[acp]	4.68961252874786	4.54047490522149	4.21703294986957	4.32470526680867
Ferricyanide	5.63607111306462	5.96280335049599	4.30969357420126	4.31465212323091
p-Benzoquinone	4.85806354096051	5.0020102361956	4.07667445819777	6.16703796248598
Tomatine	5.36693465380668	5.04077406574335	4.88315136903061	4.2324280946235
N-Ethylammelide	6.55817857963475	7.23409484455995	7.04230837716655	5.62060610574477
Testosterone acetate	2.48660710586597	2.23742768108202	4.18379283598925	2.85175670318541
N-Cyclohexylformamide	8.98657289567742	8.97233007603961	8.23696315542879	10.2037440057764
(3S)-3,6-Diaminohexanoate	4.29844672416095	4.43598126440006	4.13808203130252	3.67736463239101
D-Glucose 6-sulfate	5.80207701069049	6.02346010520049	7.3384031762721	7.01522498289135
1-Nonanol	9.26923704812314	9.73698342845737	9.29521590324756	9.93985323336226
Cobalt-precorrin 5A	4.85546785945614	4.53691736514129	2.57844108049709	3.44593662428892
4-Toluenesulfonamide	3.79524460945925	4.00493086254173	2.05025491036468	2.46019932100839
Cyclobenzaprine	9.10574946597294	9.04515475269093	10.8243415950998	9.65161215557844
Cefsulodin	3.01638985506482	3.14356046473228	2.12995213010706	2.35181797256616
Phosphodimethylethanolamine	5.27062523295556	5.61795292119441	3.39420038155553	4.71001020298237
Isoquinoline	4.08479353613542	3.92431010111355	3.38617048647502	3.72756460924847
Vanillyl alcohol	4.90315766600227	5.60858097459376	5.28915956104317	5.24090824015516
(+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene	4.61541208019596	4.75971270645868	3.82438546441391	4.52224123010734
Nicotinate	2.95829286693195	3.60863918202673	2.8933274858923	3.59897474293936
3-Hydroxyisovaleryl-CoA	2.11834646458256	2.14951867246364	3.23718263713601	3.68239272378452
n-Decanohydroxamic acid	6.52333741897532	6.42798742861757	7.09590681810493	6.9990689466097
2-Ethylhexan-1-ol	6.39496531135756	6.23464314370528	6.74051572941158	4.86041456399681
3-Dehydro-L-gulonate	2.89926931322629	2.94931804836115	2.60073888641644	3.70482550172291
beta-Endorphin	2.03254526996662	1.88310177457422	2.93212843047896	2.08288388994421
4-Sulfocatechol	4.94604673996827	4.98342290074383	6.54854108090977	7.33487170557244
Adenosine 2'-phosphate	6.88502980332379	6.47658215364003	5.84362557615594	6.23336858815367
Vobtusine	3.74202092959014	3.8751281223389	5.11346615916318	5.03160059366416
Herniarin	3.73839788202266	3.70631825188807	4.24607545821545	4.26552909427217
4-Hydroxy-2-oxoglutarate	2.95237424010336	3.02046194022795	1.98076116587279	2.66319651623641
Delphinidin 3-O-glucoside	6.57812422441536	6.48820344623466	7.06286209465477	5.77880336726072
Fenoldopam	7.40103237404035	7.23702664843566	8.43248371240717	6.51413676145169
alpha,alpha'-Trehalose 6,6'-bismycolate	7.50514571780286	7.59775933335394	8.28353404085512	6.87458047037865
D-Psicose	3.61194435961346	3.80142198543406	0.904465249400603	3.43529439696043
Cerebrosterol	3.92770273110423	3.47443183758474	3.75241713649366	2.28817734483673
2-Hydroxy-5-methyl-cis,cis-muconate	5.17795314056639	5.30513753337353	4.87519284082846	5.15650108459864
Retinyl ester	7.05898703583759	7.67935380435125	7.54493879856011	6.45380666269451
Cefepime hydrochloride	6.04231729057488	5.9308189871759	6.20536378982105	7.2967829802558
5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde	3.96300147371086	4.24199114567401	5.00142842367194	2.7996223932104
Lysergic acid diethylamide	6.28963535296585	6.63685148673924	6.2583644564431	6.11668701379774
2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate	5.64965833362791	5.88891590399373	5.17809353482396	5.39466328282049
Glycerol 1,2-cyclic phosphate	6.0467354030652	5.80324623433569	5.67168601532757	6.43755722195778
Cisplatin	2.00919545932295	1.51759481876637	1.65897847145897	-0.514770984570204
NA	4.88068513606449	4.33004717837981	5.2010690295024	6.31577145050298
2,2',3-Trihydroxydiphenylether	5.35105960096066	5.29367209528597	5.18906092702614	4.1018897436721
Trichloroethene	3.09762313207095	2.44721590369856	1.86628807022986	3.10847545283883
Danthron	5.92822644653467	6.28101085014558	7.11479343027046	7.07907674588726
Bile salt	6.821783995328	7.33528698000064	5.33946767010977	6.66673637521969
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA	3.38760523055883	2.89522236105174	2.15964051715982	3.41296798061168
alpha-D-Mannoside	5.42734275565502	4.58590309246814	5.39738405049232	4.41689747764811
6-Aminohexanoate	2.75929445917001	1.73479255936293	2.27629280005526	0.620270600566462
16-Methoxytabersonine	5.66157555846418	5.65367710846959	6.50691779756437	7.18363329981705
Tangeretin	4.84440578685665	4.82968023861756	3.68479176318843	4.28623770712382
4-Glyceollidin	6.84606935093975	7.09763428903438	6.63777647761983	6.68169089707588
Ceftizoxime sodium	3.50109427697189	3.47380486558344	1.52914548586439	1.63405491182982
Haloperidol	6.70831032555506	6.35148966942896	7.49048040653626	6.89138918135178
Magnesium oxide	4.17625640859013	3.66071683932605	4.85955388887867	4.49248415785972
Dihydrocoumarin	4.93831711619564	4.9226480569935	4.50701958439562	4.30260755734377
Glycocholate	5.70581888898292	5.89797410801245	5.07903051861834	5.56305081866855
(-)-Menthyl O-beta-D-glucoside	7.66562953711764	7.79646163170292	7.8883160792232	8.77520364701942
Iminoglycine	4.2053984292525	5.1394458380967	5.69446262519682	5.75805584471612
Netilmicin	6.42648919476098	7.31806344079738	5.68552037408212	7.03596514991639
Phosphonoformate	1.99019888937548	1.93681331798984	2.23915639579749	1.9340440809992
Glycolaldehyde	3.02607235543282	2.62781537350256	2.3876466919088	3.13506163081003
Nitenpyram	4.95644328776237	4.81992011385709	5.06039366278093	4.63069460415978
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine	5.81662583714717	6.10217274676289	5.70142466389975	6.82364940725951
Sulfadiazine	5.85211702459204	6.60655986368651	7.50564923758206	4.64295485927066
Cortisol 21-acetate	2.79766833941352	2.62608012177178	0.345668963204144	1.92640388728971
Ceftizoxime	4.33530062303326	4.56376947222379	2.77856195088404	5.93278473658338
Threonate	5.46041517530598	4.98710180435964	6.84884161407468	4.63094226653708
D-Mannose 1-phosphate	2.65769319017674	3.17943744843674	5.20940560158632	1.17440810991416
16alpha-Hydroxyprogesterone	6.18273907620905	5.87419147470106	5.47987522868802	4.65657152549269
Gibberellin A51	5.29455204513595	5.00722267493031	4.86187376428224	3.79838552719431
Nitrile	5.69590241596508	5.42683715887676	5.04415027692374	3.76993397500001
tRNA(Val)	5.97162715104621	5.54158652219608	5.5996083444583	5.02714135228674
Feruloyl-CoA	3.30453772755542	2.90965944404015	3.35319537050633	3.97795814719953
(+)-Iridodial	6.25394660380892	6.31029039272699	5.44250817533819	7.83337750196323
Amodiaquine	5.9586768394929	5.6534795206845	7.23626983447981	6.15207073753646
3-Ketolactose	7.91048876420226	7.64561964836902	8.17204854403392	8.56440719535964
3-Amino-L-alanine	-0.48130534144963	-0.0418288090172678	-0.946132532241754	0.296413749020674
Phenylacetylglycine	6.53178569460191	6.43010712658564	7.24490860101657	6.42158519497021
tRNA(Ile)	0.282092833970922	0.685520870176831	0.00510302486326375	0.687078017565708
11-Deoxycorticosterone	2.45607572966925	2.48490552616411	1.02669265841307	4.12195177260149
Benomyl	4.14325122602492	3.52173811123874	4.4847789524717	3.85668917273064
E-Phenylitaconyl-CoA	4.12322371301894	3.42701086971387	2.65536406581015	3.29937704848128
1-Deoxy-D-xylulose 5-phosphate	4.07500874513391	4.23784212998242	4.31431563471586	5.93787013513923
Procaine	2.73877666004536	3.07692249279591	3.19403762995251	4.35951135201271
D-Galactosamine	2.35667254885418	1.60896400892034	3.65277725021648	2.29148736630049
2-Phosphoglycolate	5.29793058633466	4.95145201049231	4.70364230539862	5.53797940038602
Pelargonidin 3-O-rutinoside	1.79207613211369	1.83906124482053	1.49136265616028	3.01505978472306
Geldanamycin	5.86851493124651	5.92061439972229	5.60049179748478	4.61547641236585
4-Hydroxyphenacyl alcohol	4.5402720642916	4.72318900431358	3.35191911365052	3.92788599841779
6-Acetyl-D-glucose	6.09819894560751	6.37916706466068	5.46921972706162	6.17969425707836
2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine	5.01353913554887	5.12898351829941	5.43731336491205	2.53960586266053
Fexofenadine	1.49826124750535	1.85529662121754	-0.3704070464995	2.25087571413348
1-Alkyl-2-acetyl-sn-glycerol	4.10898813570998	3.92127058610337	5.27075736158991	5.30854526864203
dTDP-D-desosamine	6.04280759903588	6.85365235161777	5.10032588408591	7.49771554801924
4-(Benzyloxyl)phenol	5.83138353117663	5.91065709911343	5.93063813609283	5.98524265065185
Pidolic acid	7.01625889991345	7.48734351077132	6.61932319220588	7.78290186659042
Coproporphyrin III	6.38140125687394	6.19093452854083	7.73943399194542	6.33616362280155
Ellagic acid	3.10338975937038	3.06104074387746	3.48010188206069	2.76322790103677
2,5-Didehydro-D-gluconate	4.0698677094892	4.36817434728495	5.08519927537258	5.35615868989275
S-Formylmycothiol	7.50971398439576	7.14336381457695	6.502032729564	5.81788957122684
5-Hydroxyectoine	5.66751528471243	5.63207459686103	6.39148559123647	7.10766270286815
Morphine	5.40537571726442	5.25374099852356	4.51715031964665	4.53462826383308
Streptonigrin	7.84048076310172	7.75329366753556	10.3443649620743	7.3410095676618
11-cis-Retinol	5.97908803208925	5.96516261930192	7.38677940771512	6.52030148157032
D-Ribulose	3.7288982952747	3.19160932772725	4.43071979908655	3.73133628387504
Prenol	7.99813367621601	7.11305329248126	7.91924594065279	7.60024812317921
Gypsogenin 3-O-rhamnosylglucuronide	9.76931256905471	9.86212406044534	9.49123410623471	10.8242301286709
Paraquat	5.0297588347886	5.00230928198228	4.3004281308232	4.57555505583684
(R)-Lactate	7.30098252216341	7.1399777911789	6.95201702557656	6.83916185228019
Galactose	3.24094395620568	3.25878203187984	2.9843878152447	3.57556677777424
D-Tagaturonate	2.05081384939508	1.69464916716608	3.52822737175654	0.198391209658199
N(alpha)-gamma-L-Glutamylhistamine	4.59820191759475	4.39603030971065	5.79839875884153	4.39326194224032
Sulfadoxine	1.99856234275513	2.68083054082889	0.546459048923279	1.32105514313858
Cardiolipin	8.94665664132863	8.54466307982774	9.6514894593361	9.39154827492881
6-Hydroxyprotopine	6.18565562846318	5.83314959161183	7.36540965466314	6.49873842451681
L-Aspartate 4-semialdehyde	3.20440813736807	3.43894905931783	3.02648700594265	3.24252870146185
Guanidinoproclavaminic acid	9.13617226050656	9.04472838834431	9.95327740715114	9.49526625549704
Antibiotic G-418	4.17699641752558	3.88778360309819	3.76136444735769	5.6214267905545
6-Benzylaminopurine	5.1001863648681	5.71963313584757	6.25680241369443	5.53620508315175
Vellosimine	4.70160615030951	5.19028633937904	5.10030136543802	6.10015836820786
L-Glycol	5.06623008013376	4.91040660989724	3.99621500648957	4.15553516814946
2-Deoxy-scyllo-inosamine	5.96095278107782	6.54975591869152	6.10918209396888	5.23367728002548
Epirubicin	2.80265859866434	2.98908597734392	4.11498790974112	3.01096026749239
Geranyl diphosphate	5.66629235587215	5.69383799396698	5.7786291392152	6.00019152070394
(6Z,9Z,12Z,15Z)-Octadecatetraenoyl-CoA	2.45393435113741	2.20163232061769	1.41366460582642	4.49523728334487
Propane-2-thiol	3.99622996889606	3.87035681442839	3.46089533978881	1.50927981952638
Quercitrin	4.86876739626358	4.81849717239292	5.74149091635383	3.32170611038074
NA	1.68629242999972	2.05919229494741	1.73760149098023	3.11662544449538
Diltiazem	4.98371231536721	5.08068469669191	5.26653254972625	5.86664044369206
3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA	6.84118596232488	6.87027390483865	5.50889445544068	6.98284087194472
16-Epivellosimine	5.76645268546284	4.97996548581364	5.710142076123	4.45947215854976
20-OH-Leukotriene B4	3.53882272835723	3.55923722415273	4.1102185806315	2.7183743372446
Caffeate	6.40666260446646	6.0593566761546	7.06786689608099	7.83270878611795
Laurenobiolide	4.16275519670926	3.92012762528658	5.09004410370873	5.10886371173834
1-Butanol	7.93485921639447	8.07500952064773	8.97516724098269	7.77152920348304
Lead	5.16083254292297	5.06954588384293	5.0403254027558	5.40160975116668
Thiethylperazine	4.69634916703822	4.85547693805683	5.06044411019956	5.3284205110008
beta-Carotene	7.03084120172293	7.21409136620867	6.75976455052542	7.61057134848671
Long-chain fatty acid	5.65607946365625	5.69592464356208	6.09906866346186	6.19183059082198
Dehydro-D-arabinono-1,4-lactone	3.84605365440028	4.31276722151388	4.8749231527113	5.94861262994824
Tridihexethyl iodide	7.61861979760675	7.62857544828393	6.39294632750943	7.56970446443746
Alfentanil	2.72642182286436	2.58896392800993	4.52952624189009	3.24191852479124
Dicarboxylate	3.23867217217067	2.97737693043728	3.00938245579527	3.0467555851064
(S)-3-Hydroxydodecanoyl-CoA	4.02883397072547	4.4056193910493	4.60096158576364	6.31405546144406
Ammodendrine	5.45486561097028	5.6735368237867	6.6508286485494	6.6531283866361
Dimethylamine	4.86707730204197	4.71906316073069	4.92611223021042	4.91609865560536
dTDP-4-acetamido-4,6-dideoxy-D-glucose	5.70322718194844	5.01196979107155	5.66021673418946	5.21156845595463
Fenofibrate	6.37250549634566	7.03824567819857	4.45299272063406	5.11520889328669
GDP-6-deoxy-D-mannose	4.40275173381883	4.70347205483761	5.2158197731923	5.30477281598115
Anthrafravic acid	9.17787791074131	9.86035261781675	8.5135212679808	11.9131550893732
tRNA(Pro)	0.570698124653579	0.88086806392555	0.325064970641379	-0.329241562720318
2-Oxoadipate	2.51861043926363	3.28440162505895	2.44060856977855	2.88148266319722
n-Butyl-2-cyanoacrylate	6.52722143464771	5.93141828575009	7.17574746169384	6.04350309079856
5'-Methylthioadenosine	5.30204296138621	5.72617861599385	6.33336782628523	6.36153797272876
Phosphorus	5.48453560837481	4.92678640512888	4.92268415593072	4.34015310027408
10-Formyltetrahydrofolylpolyglutamate	5.94515914476149	5.2656242990469	4.89068341576739	4.9691798483613
gamma-Linolenoyl-CoA	4.00398134434392	4.21497247753909	4.38189166806132	4.25428809301171
Acrolein	3.76797262976644	4.3532615857899	4.60414916971594	6.93634054460162
Deoxyloganin	5.04145609645532	4.62081057968076	4.84339273463633	3.26682395006837
(E)-4-(Trimethylammonio)but-2-enoate	4.17433654324897	3.94762018545768	3.87182832679923	1.74966244453423
Porphyrin	5.82425698260273	5.85584903655946	6.13368737373442	6.53240321055146
5-FU	2.32347838007067	2.51501118989413	1.38335626783414	2.10836050358826
Cyanuric acid	2.04033147205674	2.26168700660577	2.41613398191833	1.53031400179121
Dihydrolipoate	7.05669314472287	7.43259622770907	7.15459048800667	8.14696834729522
Hexadecanal	0.557897830419483	1.29880381003609	0.564981972640799	2.26697404668084
Rubber particle	1.72288473969883	2.11908193622513	2.19200672046541	2.90452328895557
Phosphoribosyl-AMP	5.71447886336705	5.27091504938877	6.98864654158743	8.23322673447043
2,6-Dihydroxyphenylacetate	5.05256743761294	5.08565611283956	5.08815163314873	7.21548359603296
5-Aminoimidazole	4.704626552522	4.57160058877979	5.10395427364796	4.54528518570818
Acrifoline	6.61622355492	6.75021010182836	6.5565204415552	5.96713840076431
Tritriacontane	3.85173201824376	3.94721495781053	2.42851662729769	5.64012554083584
Amobarbital	6.16481913552066	5.97192944434143	6.62423077399428	5.44358039399212
Fe-enterobactin	3.05589945910861	2.72556071969861	2.20376856709154	2.52603190598419
Clavulanic acid	8.67392670881178	8.04382197567783	8.94205623920132	7.3322745318289
Propazine	7.40172512837671	7.37574242550556	8.08224786842846	6.97485734230509
para-(Dimethylamino)azobenzene	7.13636162353938	6.5639865921512	8.53136652551818	6.43287210948295
Pyrethrin I	6.2701204231453	6.52665793662567	6.32344249788963	5.52672245996928
N-Acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-D-galactosaminyl-R	7.57377424274848	7.25826249759761	7.82549855280115	7.19056400099616
Celecoxib	6.24350096264159	6.85762262154488	5.91101028293463	6.6745720779797
Isoniazid	6.33035071867929	6.30946037976172	6.59482752206821	6.47403936867483
Homogentisate	-0.246219416121895	-0.702583427361624	-0.296486499954327	-1.46916859188344
Androstanediol	3.79780996266621	3.78144292504025	3.81432432137053	3.40964709764709
4-Aminobenzenesulfonate	7.02884406366146	7.40561537899088	6.94390158798444	8.9818852847249
Acid	4.72232030915264	4.56595887475499	5.93624406287967	5.71995017207889
Methylglyoxal	5.06762255192857	5.3896678807549	5.81032445906594	4.80504605758674
5alpha-Pregnane-3,20-dione	6.03165772848734	6.16834663086621	6.74653435944268	4.69640822362942
D-Serine	4.84983472331296	4.65889096479078	4.5889272970842	5.0852195116175
Caffeine	3.59709292943005	3.49715520984158	3.61500709358891	3.12343794094009
Azelastine	2.79885034189912	2.87847748680313	2.58470728843229	3.24014483552557
3-(Dimethylamino)propyl benzoate	0.546471853121186	0.165775429002387	1.42371761291562	1.62225152405238
D-Galactosyl-(1->4)-beta-D-glucosyl-R	4.63069993600721	3.82299747972746	3.1432029655448	3.70188836410843
Acanthoside D	6.0032958161553	6.30359709744781	7.48939975268719	6.56211884565228
Primary diamine	3.82561002560753	3.9999335357462	5.4746377175274	2.78670937701247
4,5-Dioxopentanoate	6.11228981178695	5.84255558866875	6.01685170258689	6.63597260959103
11beta-Hydroxysteroid	6.56748760195692	6.73188851323735	6.93031494628748	5.48885094851845
Prednisolone	5.80076061467358	6.28410861821764	4.81480353938217	6.1689553169905
Nalidixic acid	0.436137071791555	0.0683920074170361	1.32881284671919	0.809277006019249
N-Acetyl-D-hexosamine	4.58561398458902	4.90219337044915	4.58982221578513	4.54869000632869
cis-4-Hydroxy-L-proline	5.52708975454526	5.44392072502083	4.95244362382958	5.7390990331179
NA	5.21982609205495	5.4385513691543	6.25000549169918	6.70074356027311
7,8-Dihydroneopterin 3'-triphosphate	6.27527462790799	6.1274657321956	7.12042027615924	5.6682674465943
N-(Carboxyaminomethyl)urea	4.63108261070827	4.44953855693678	6.36682397490349	2.50104439227332
Isopropylamine	6.21399179158394	4.49287921703316	7.75443951308968	5.04193754753089
Sugar phosphate	3.47464889556441	3.15451245972522	3.85596214192252	1.35028264681833
Cyclohex-2,5-diene-1-carboxyl-CoA	6.33678632959002	6.23230625717516	6.72267218811995	6.81012547530215
Octanoyl-CoA	4.94289328909155	4.4036114441968	7.59834436362808	5.33577843016283
Adenosine tetraphosphate	4.57434730251619	4.25185631074585	4.64259863951402	3.54199332177107
Chromium	10.130181771761	9.33506397660303	10.6607374479652	8.57553094797645
Hyponitrite	3.67358331841415	3.29798042701874	6.02880515825853	2.7653954411053
D-Glucurono-6,2-lactone	9.56365686646649	9.98247912752694	10.2891514438941	11.0034100811047
Phalloidin	6.00481600877423	6.34331518024353	6.21182997109949	5.46106133204969
Baccatin III	5.39239231018005	5.54207302030949	6.3230770304526	5.94379510802335
Cefamandole nafate	6.00734013180366	5.85389640771188	5.05597066203923	3.54720405749687
Piperazine	2.16133891506811	2.25205172793041	1.01191598174873	2.37418318848695
Nitramine	8.71212821666246	8.93005307890809	7.68721727910615	8.38832773243627
D-Ribose 5-phosphate	9.40226935857608	9.60534286649463	9.28106083638511	9.8906925882744
(+)-exo-5-Hydroxycamphor	4.75413758104633	3.97333414953446	4.22242745222626	3.15020358930142
cis-1,2-Cyclohexanediol	3.10344627864206	2.82818241218337	3.48849216175688	3.10136965914959
Hydrogen sulfide	2.73164184204485	2.61968780461642	4.27243588363723	4.36341372856606
Aziridine	3.65836019952293	3.44407838565181	3.47361891718534	4.38773506544054
all-trans-Dehydroretinal	3.64385815008923	3.78920887749683	4.24418314920696	3.98054920773809
CDP-diacylglycerol	5.65893570757047	5.77499655223771	6.68181326760285	6.16996807636299
Phosphonoacetaldehyde	4.16351364918369	4.03934306313594	4.05454301737772	2.4100439650249
Tridihexethyl bromide	-2.34259986369362	-2.54988976832298	-2.4518992781508	-3.01909654760775
Isoxaben	2.94054226765045	2.44389838411616	2.78885973310037	3.3075550103654
alpha-D-Galactose 1-phosphate	4.15249986320982	3.97633086703785	4.07897991134102	1.19131509699526
Tartrazine	6.84770609170778	6.59155802163904	6.63841573730825	5.90457970469516
N-Feruloyltyramine	3.62176672790997	3.97080745228292	2.96226784609185	4.01650448985288
Reduced ferredoxin	2.75292162568251	2.40705870299289	1.620276256585	1.90244931664539
Dipeptide	7.57766690543223	7.48790354812984	9.32581251416388	6.79374113421054
Tocainide	6.93232073471737	6.64760314378645	9.05573262426111	6.35194771081842
Baicalin	2.16090354791538	2.60626460606673	1.6015285419362	3.8979832694059
3-Phospho-D-erythronate	5.30294211175262	5.24892056109598	5.42818438191245	4.59314959076998
Hentriacontan-16-one	1.06219535427743	1.37888914238127	0.808263372561395	1.6586027594201
Pentahydroxyflavanone	6.73050341992271	6.59517383922834	6.03028803536534	7.00911297872585
Pentanoyl-CoA	0.958925589515501	1.29803774174052	1.74823242125827	1.00149507586673
N1-Amidinostreptamine 6-phosphate	3.42858644266581	3.58130699084223	2.10511292770228	2.30734565728432
(2R)-2-Methylacyl-CoA	6.49884143371766	6.65890743433681	7.01759745879107	6.38012424503771
Betaine	2.7571112947096	3.21197979938825	1.73046238725522	4.39629954070462
Kievitone	5.88565828176127	6.05355094296393	6.18756238703055	7.73384013902954
Lamivudine	6.44778355348399	6.45367144768684	6.98675969408878	8.21307823106799
6'''-Deamino-6'''-hydroxyneomycin C	3.61339252207441	3.6586652155676	3.85028108188789	3.71601834384149
(S)-Coclaurine	5.58806563909495	5.66230804090114	4.88680235328706	7.20667990072815
beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol	6.30728152639164	6.53057433004026	6.56976388599202	6.51974894146555
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate	3.86899010767682	3.83753179964949	4.5697453981518	5.58971653793876
Oxidized adrenal ferredoxin	5.43989638135936	5.73913081338701	5.54501548973582	6.00069891822754
(1S,2S)-1-Hydroxypropane-1,2,3-tricarboxylate	2.66662633661026	2.52698172916345	2.12647098158466	2.50740217323658
3'-Deoxydihydrostreptomycin 6-phosphate	5.63760072546453	6.0161998680908	4.78180643640912	7.03369846089555
cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate	3.15135694323581	3.79386930277125	2.93991609639839	2.07207560650328
Orphenadrine	5.19759826174999	4.98199078332233	3.73350657872011	5.40656639143398
Heparan sulfate N-acetyl-alpha-D-glucosaminide	4.27798302070938	4.22558437019485	3.5253524088659	5.27200416378108
N-Formimino-L-aspartate	3.22442061964584	3.63865799901353	2.05049080931378	1.81037781221118
Cyclizine	8.59822314413563	8.90522381067419	7.37357053371205	9.03879918033918
Imidazole-4-acetate	5.41038311858556	5.10615869240778	5.04406764851909	4.67121333679456
5alpha-Androstan-3beta,17beta-diol	8.02078211387422	8.0164110833329	6.61762647392149	10.0210208891452
(S)-cis-N-Methylstylopine	4.65297073513668	4.59107375780282	2.79994693542168	5.14097026384139
N-(Hydroxymethyl)urea	3.289085713177	3.82609316560539	4.01934594268246	3.49085451807721
16-Oxosteroid	4.09522564613001	3.67816019435383	4.6704918928348	4.37656769961761
6-Hydroxyindolelactate	5.15282423878013	5.63767782713259	5.17733020000751	5.11989128735786
Moxifloxacin hydrochloride	9.41298822631009	8.92296328163978	9.55214479621729	9.46507777801481
Glucocheirolin	4.43073360247688	4.66749254857735	4.12911975009356	5.76751150357156
Triacetate	7.37504346588527	8.06700922557532	6.98328091883516	6.71101112310653
Vincristine	4.1845046876675	4.52444721265234	3.99475367862184	4.04183308177755
4-Methyl-2-oxopentanoate	6.99513324265387	6.70967447803733	7.79505147692081	6.96703459792985
(-)-Carvone	3.0614645212564	2.72313013903715	2.6039571531821	2.63129274065939
Indole	6.51725020289299	6.79263680120444	6.5244540094532	4.96207041381767
Lupinate	5.16550144048255	5.67131544086796	6.27601917897428	7.35897964395217
Ergine	3.06210296445894	3.26231228263689	2.84758633868605	2.42525694187456
Luteolin 7-O-beta-D-glucoside	7.01303418409748	6.8797199479268	6.91133717033578	6.49427143120287
Phytoceramide	4.56519395609751	4.31930165499663	5.51743247208332	3.94958441779598
NA	3.26809321893331	2.48720226518251	3.50161781716999	2.76578319049691
Flufenamic acid	2.05771510487498	2.06545655776004	2.02726352144852	2.03577294486943
DIMBOA	9.30446044704526	9.55073172086365	9.92455311839244	10.8078081555062
NA	8.18469470032603	8.28088742194931	6.95847624637547	10.0494375044656
Cinnamic acid	4.95796947586359	5.27058323898594	4.17809118476012	4.73270007324277
Loxapine	8.46898966251512	8.22315803415099	6.70185887445707	9.72689148606165
Dolichyl phosphate D-mannose	5.66687382169741	6.10660829512833	5.61308643045379	3.54008011534271
Nystatin A1	2.91904105839043	2.97560460276784	3.34509868878783	4.5479268830123
4-Pyridoxate	5.96713816656963	6.44962321113895	7.44602310721568	7.70310028343945
Indomethacin	4.33523321654985	4.92146461577503	3.04087146439802	4.76112826946765
Tubocurarine	6.83820748973021	6.78091713459587	7.22313398148418	6.42155329898822
(R)-Acetoin	4.28538668256102	4.82411732243585	3.85017793752526	4.39076912991945
Prostaglandin B2	7.35809358472076	7.33003399465656	6.72295368862296	5.75136184955389
4-Ethylphenol	6.79985796454594	6.49406578696726	6.09896480059224	6.43734296007011
Moxifloxacin	4.49787804697748	4.56989658315948	5.18666396154822	4.41361326564191
NA	6.31940172694375	6.31537344427553	7.87324457802223	7.14306441177937
Dopaquinone	1.3033789011143	1.48242547957448	1.58712695489932	3.6143186569746
dCDP	3.73528927592804	4.18629527767123	4.82988631324277	3.22197022868037
Bromochloromethane	6.04865292983576	6.18423859767069	6.71330615517973	5.91727302702694
p-Coumaroyl quinic acid	3.32675105892591	2.83919820658875	3.66881991636432	3.46305225701047
Globoside	0.174360576579003	0.618904579045194	0.515337900596472	0.241020778786494
Protoanemonin	4.36457294497066	4.53877131955283	5.31583284183506	5.20793240788654
Amikacin	4.42077621350138	4.72983521241614	5.84982363410481	6.59166511121152
5alpha-Androstane-3,17-dione	3.79210861117322	3.47330475080854	6.03854316518917	1.93545162580979
8(S)-HETE	1.59747951591585	1.73509432548537	-0.421042353393072	1.63429576430054
UDP-D-galacturonate	5.86554396720294	6.3314163609179	6.98847312243986	4.94301510335205
Exemestane	7.14724506979609	7.36993330909899	7.21248728449647	6.38811109770939
alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate	5.8770296012502	5.54762164447953	6.53013103029999	5.82231258412679
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one	6.28128784174745	6.27904507589342	5.812256120645	5.26875643716026
L-Xylono-1,4-lactone	7.36846721574109	7.12842376679873	8.02348677606062	7.19345312412927
Piperidine	5.38626295851252	5.413819581017	6.36280823085994	4.94490259057113
2-Octaprenyl-6-hydroxyphenol	6.72947571181326	6.24561280086121	5.80446239890712	7.08798490374534
5,10-Methenyltetrahydrofolate	4.94789481762419	4.73200598404087	5.61368198722034	4.96065076579004
N5-(L-1-Carboxyethyl)-L-ornithine	2.14317568567724	2.31123426652654	2.6206223955228	1.75913580987309
Diosmetin	4.69545409136867	4.36088478200066	3.40265029135713	4.29961074238738
gamma-Glutamyl-gamma-aminobutyraldehyde	4.72914405253307	4.75137953003597	6.39170626875198	6.43587079769675
N-(Aminomethyl)urea	9.42381503335308	9.47188552802737	11.9789820265079	8.49830950515346
D-Lysine	3.6772250724133	3.05616074961226	3.81113570482201	3.9957933804059
Amoxicillin	6.25871236759594	6.00184228897501	7.2519453527947	5.93549795566401
NA	4.455499404268	4.14529730961572	5.31880057835413	4.02574605773462
Diphenoxylate	3.56558352769218	3.39538546355914	4.86083250925375	3.87372046417419
Stipitatate	4.60934764885301	4.53270059406743	3.75783269419715	4.93990307639774
3,4-Dihydroxymandelate	7.62652840395172	7.80193626487465	7.517481790929	7.11456911138532
D-Tryptophan	5.02536485033811	5.15143754771957	5.69975831284915	4.64316296216942
Penicillin N	2.75157681244063	2.50850210615181	1.1335366761818	3.57210992830962
(+/-)-trans-Acenaphthene-1,2-diol	6.71325606123033	6.16125188871342	6.34896424611454	7.71289639003116
Fluphenazine	5.62836424061463	5.95502366028301	5.87729824078349	6.44475305927535
Cyphenothrin	5.6733438059725	5.62142457238743	6.14193627057869	6.06817038393417
1D-myo-Inositol 1,3,4-trisphosphate	5.52405186676981	5.37583121321292	6.75882736151769	6.97805972633726
Cholesta-5,7-dien-3beta-ol benzoate	5.63892771812185	6.12985584847094	6.83822970353956	5.78473778056619
Aldicarb	4.39581415041312	3.71847663792028	5.32058785285179	2.41410380426034
6-Amino-2-oxohexanoate	6.0346816570332	6.88999070558655	4.88199643417358	6.78740689469213
Actinomycin	2.6718268862366	2.34820900478945	4.33706694621911	3.61239039919902
Sarsasapogenin	7.54935969307946	7.64846675320616	6.01272685112816	7.80024549099778
L-Seryl-tRNA(Ser)	4.09410354762374	4.83508040389977	4.94645647348744	3.77869939759576
Simazine	5.23550745766811	5.33897049339152	6.08389111933592	7.34677045526228
D-Hamamelose 2(1)-phosphate	7.71986253342351	8.42637707073613	8.05019069696647	6.35685274567265
Menadiol	2.88336245341423	2.36689627823538	3.90114315050495	3.91075128829019
IMP	5.0756234741599	5.37106940044105	5.39305248872139	8.26334130384788
Polypeptide	6.16460985887258	6.17032103972066	7.26813203742512	6.84188541439954
Metipranolol	6.19161744441831	6.12618326155409	6.92634089678341	6.26182177472447
Gibberellin A44 diacid	4.29472459379491	5.31033199442026	4.43072186704241	6.13084891830953
Propan-2-ol	2.95173361245456	2.93856097036891	3.71261552757012	1.26435408473782
Palatinose	6.22910888652159	6.25771566697417	7.21480357559546	6.78821340332167
3,5-Dichlorocatechol	3.14343693856972	3.3669674838437	5.66623964889993	3.52026017830123
Levetiracetam	4.9869710945674	5.07319722119055	3.23881968805966	4.51981687150443
7-O-Acetylsalutaridinol	5.44976161684472	5.62944349116152	5.58926091342078	6.70100920227351
Topiramate	5.39891086501895	5.67532595653944	4.96790819406123	5.77460079841894
1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate	5.35641571795385	5.06869939600021	6.28878608047908	7.60515018369128
L-Tryptophanyl-tRNA(Trp)	5.57028791816277	6.13280724995561	5.50558717110059	5.99567305786999
Methyl beta-D-galactoside	5.47793303969149	5.08391028341423	7.63013419244678	5.61587741856101
Gibberellin A6	6.24984554857496	6.28062773047896	4.89686255840621	5.63526350336921
3-Keto-4-methylzymosterol	2.18317445624425	1.88033680808967	2.37025413024841	1.46283976496542
beta-Elemene	6.14792493753252	6.90858602395471	6.73450987732558	6.73885411648539
Taraxerol	7.67155154815314	7.15132148684484	7.5690540144479	8.52369219422906
2-Aminophenoxazin-3-one	4.07702778374269	3.74119154520476	4.31434606763218	3.64365409402806
N-Acetyldiamine	4.61527231092751	3.97261750043464	3.95080465820765	4.57324111756765
Diethanolamine	0.833870773989232	0.463302870489148	0.881241613404913	0.225231948037806
Scopolin	1.18220067185688	1.56070369582366	1.60619137309628	1.39616022939829
Barium cation	7.82051589050431	7.89272772919772	8.90509076231256	8.77286984749488
cis-4-Carboxymethylenebut-2-en-4-olide	6.05506485943383	6.49056590995571	5.6868431586481	5.49498675698127
Dimethoate	6.28841525643968	5.35956729578843	5.09170811377375	3.76485578747905
Diacylglycerol	6.80256875929575	6.30802188698752	8.25457461908098	6.42470764397741
D-Ribulose 1,5-bisphosphate	4.51550660715646	5.18188179803134	5.19348241672923	4.95764413387954
(+)-cis-3,4-Dihydrophenanthrene-3,4-diol	7.80533678523109	7.50563270668736	7.26749565159652	7.00328254702702
Friedelin	7.19186202069336	6.75028180388726	9.07128919990129	6.22629435071997
Arabinogalactan	3.86960615257717	4.57015875343226	3.77542779950419	4.59030155420377
Sufentanil	5.62095009446259	5.33951413679832	5.02111150189693	4.06251215120803
Oxolinic acid	5.98783578125045	5.96936817412481	6.08902403889123	7.49292072868139
Watasenia luciferin	2.17640518854461	2.23671747046375	2.04734709723273	2.80788493103437
4,4'-Methylenediphenyl diisocyanate	5.21747006549087	5.01426759969381	4.88294921582	6.0927593713428
25-Hydroxycholesterol	5.81445565148253	5.12381150113448	4.31359236735951	6.48234722828275
Abequose	3.32063303673491	3.16246254756958	4.81677257150663	2.09996045432848
Dithioerythritol	5.89226055829492	5.32765180507109	5.57570646640382	5.87108367132842
Sulfinpyrazone	4.2691665980049	4.70271446074681	4.13677008174068	3.57608666182741
Cyanocobalamin	6.07835970144138	6.5464486418211	7.42751916575451	6.25380086808855
L-Urobilin	3.38284625919869	3.50074807518453	2.76819052823428	3.81795464781176
tRNA(Leu)	4.03117736626965	3.80940630124324	4.28341234126306	2.68515002721245
Cyclophosphamide	2.97771900779234	2.81634273207931	1.6070025248459	4.04118894533311
Acetylcaranine	5.23824837331993	4.73099908557962	5.23894937152509	5.5091848853107
Dihydroergotamine	1.60953375505466	1.60587838003861	3.04220909571987	0.856627021036658
Nilutamide	5.34361660023884	5.48032032924403	6.65839237677861	3.57675466485367
S-Inosyl-L-homocysteine	3.643413743194	3.80102961049065	3.28157650625824	2.89072620442286
1D-myo-Inositol 1,4-bisphosphate	3.58228815891183	3.2770899542544	4.80866332360955	4.0018871095891
D-Glyceraldehyde 3-phosphate	2.9663071588124	3.56243836500831	4.05339761674726	3.90041643579007
Maneb	5.66265821408667	6.12447406442768	5.80085760285354	5.60892123885525
Monobasic calcium phosphate	7.00620060275915	6.66369900273661	8.09251827397415	6.67604610532387
5-OxoETE	4.38785248754325	4.61627997735114	4.44109884488146	3.8286433960923
trans-3-Hydroxycinnamate	2.99729096049265	3.04830400921691	3.63593109466603	1.87933686252272
Zeaxanthin	7.58507296562254	7.92387361577525	7.58436613068149	9.98067331749314
Beauvericin	2.31881455394514	2.00781777219086	1.76158872636354	2.13988144056673
N-Acyl-L-amino acid	4.92511759922018	5.26974205303894	4.41942656534987	4.13801662919078
Prostaglandin E3	4.5752085864125	4.93153092778363	4.78611514722961	4.06860207362066
omega-Hydroxy fatty acid	6.38881638515649	5.62827939749494	7.91544896623544	8.54213937660758
Triclosan	4.90516437333934	4.71420798764811	4.81912599879989	5.5919548646987
2',4'-Dihydroxyacetophenone	6.81169594991621	6.95955801443127	7.86100119942258	6.06109238085376
Triphenyl phosphate	7.74040337818377	7.5819808371197	6.897651608762	7.43310431575837
11(R)-HETE	6.21706344732508	5.23637541982311	5.76966374079429	5.9456673083724
D-Threonine	3.44178715378425	3.17156303933587	3.1651055528663	3.32477713639187
Chelating agent	6.80631109895836	6.70476034101462	8.02810655993725	6.3276690873004
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol	4.7396684315223	3.72083219178782	5.73959020449453	2.97510828085266
17alpha,20alpha-Dihydroxypregn-4-en-3-one	4.87861451355262	4.75316141330565	5.07653112741642	4.66367206174105
Cefamandole	5.06851417294864	4.69558658106937	5.00188015728795	4.92323689039227
5,6beta-Epoxy-5beta-cholestane	6.97600776105524	6.74209743306867	6.49762596455783	7.82739200276285
Deltamethrin	9.3997315316237	9.46021511424369	8.90702766200626	9.74965584107948
N-Feruloylglycine	6.18031142398599	5.66678441095593	6.64236184031977	6.22212374036567
Tetrahydropalmatine	4.09431940745701	3.89057577027041	5.28817244730126	4.36448979827674
Chloramphenicol	5.25711495579981	4.321904598647	4.41912545307331	5.53657878544491
Tetracenomycin M	5.54839385629282	5.61922331428466	5.52339189831602	6.0674534098443
3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA	7.57015834415122	6.76374479046175	7.83908089017524	6.96272705858756
Cefotetan disodium	4.16849915847136	4.1897047960473	5.18431269748196	6.0316891182561
Procollagen 5-hydroxy-L-lysine	5.75508555445276	6.56337156514459	7.07620168547118	5.51671196925482
Fructose	3.89030000221261	3.52209497094101	3.11109460896555	2.25026289937492
N(omega)-(ADP-D-ribosyl)-L-arginine	4.71906293458013	4.94651991525351	5.43498427537276	5.19035762553461
ADP-D-glycero-beta-D-manno-heptose	5.97850814052275	5.2416134177613	5.66172062195813	6.38556897152302
Cetylpyridinium chloride	1.26759023743296	1.29042473757778	1.89532086997968	2.25908565197922
Toluene	6.92933451978332	7.53571702658207	6.83417524453502	9.31844736503035
Potassium iodide	4.5706441089772	4.70815575831312	3.71609158313337	5.23257143014117
(+)-Pronuciferine	4.25280528902475	4.65059451071583	2.65032354133224	4.44753306942674
Dimethylbenzimidazole	2.28131525203308	2.1064223183785	1.33043329456525	1.40627148509902
Catecholamine	5.20988358668289	5.01442967274671	4.78802181143006	5.57685043060766
Azelaic acid	6.82271535228904	7.10964985989762	6.89838431991463	5.1829335715228
Thebaine	7.39555742678306	8.03821458948386	5.58131659202765	8.64914646283709
Acetylblasticidin S	1.61546757578844	1.34058218992944	1.21205407069255	2.71884977865893
Reduced acceptor	4.53058132012471	4.44029240315774	3.80451365142202	4.43950417627544
Sinapate	4.37403793347482	4.5209548806739	3.59622140405575	5.99198637453042
D-Ornithine	5.95156017172016	6.3558798569649	5.67654804754217	6.95972227412348
2-Chloro-cis,cis-muconate	7.51165059004767	7.90806530365167	7.10725292526362	8.86341155180105
Glyceocarpin	3.5919740020113	3.35738378950346	2.57255300741663	3.69420864560821
2-Oxophytanate	6.22260843288942	6.50895987802748	4.9674412341039	6.57214947114235
Asparagusate	2.81460606365844	2.51204584905594	3.16085988409532	3.75883911177159
Cystathionine	3.38598269600503	2.82831446481564	3.1284205383404	3.03522263336275
Carbinoxamine	8.01137560263692	7.20691843303876	6.29705464928067	6.66755895233592
Longifolene	4.37014508423445	4.25991965088673	5.15657984375507	3.85537954508405
2,3',4,6-Tetrahydroxybenzophenone	1.19245893638191	0.97713537921965	0.5168232416409	2.20826593877738
Arsonoacetate	4.8489226222033	4.12213092289771	3.30775894412618	2.99092296603964
4,4'-Dihydroxystilbene	5.51196472465435	5.72325037183479	5.25330094413877	3.88105423757501
Propane-1,2-diol 1-phosphate	2.3302764073617	2.02633325361191	1.73433152762609	2.969681135302
Hygromycin B	9.54748727479419	9.04938652203506	9.22793170888816	10.9527271057155
Beclomethasone	5.29175284397665	6.08698433179915	5.56778423209119	6.61495329097432
O-(1->4)-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate	4.13244070315609	4.26538455463171	3.00959454736073	4.30191440119933
(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA	2.82054169160221	2.91231937441106	3.01393201093856	4.11891924992121
NA	3.2306153125472	3.36909239852111	3.1280637867352	1.40907044278349
gamma-Hydroxy-L-arginine	6.71968042947517	6.2122325985224	6.93463030689296	7.00861174064968
4-Methylumbelliferyl acetate	4.22516659777751	4.8580870217621	5.98897308866821	4.26132473236935
Acetaminophen	8.3803352861639	8.1639934920938	8.57312166235585	8.18700472282895
Cyclopentanol	2.4688124480275	2.6924957142666	1.74917628726417	3.26533116002591
Gentamicin C1	4.70495192178615	4.40803138830644	2.99965825291369	5.46305068140209
Crotonoyl-CoA	1.6828751285141	1.9947556349758	1.55645485192056	2.44055461139269
NA	4.3311959059448	4.04155656560657	4.48586046767939	3.15260651752204
Vitexin 2''-O-beta-D-glucoside	7.62632370758378	6.81895133863696	9.04814256452025	7.08953724921071
NA	4.50450258226944	4.84660300824837	4.03758853907608	4.20591919739006
Practolol	6.74229321906295	7.00187304045838	6.65122693585047	7.86539920350021
Sinapoyltartronate	6.87601286688559	6.59189687065235	4.92334248250678	4.04062129224442
NA	5.97441386422648	6.03575891732179	6.05408173503379	5.67642618296555
S-Alkyl-L-cysteine S-oxide	4.22523708281354	3.65505469248112	3.55903108140525	2.76583422123703
Ferroleghemoglobin	5.79506548809912	6.39911108088613	5.80720634025836	7.16143352511269
N2-Succinyl-L-ornithine	7.03642081397834	7.67343306836345	7.25151982784657	8.36534723320008
UDP-glucuronate	4.4395644568684	4.55527390144157	5.14062619297972	5.07843851309659
Triphenylsilanol	5.45650303758611	6.13787200345368	5.12324425236256	5.17348864984627
Thiamin monophosphate	1.8309172463091	2.34724992068997	1.63865763763414	2.90109961093518
Methylmercury chloride	5.24753525190212	5.58686624709272	4.11790710118621	6.23393390072346
Baicalein 5,6,7-trimethyl ether	5.0623972230905	5.20256296922875	5.04172977707848	4.78878564775786
N-Acetylanthranilate	8.35221663793165	8.35028086317976	8.48853052763955	10.014737578332
6-Acetyl-beta-D-galactoside	4.82788452772568	4.80392044647659	3.84719242187589	3.56045875735274
NA	7.09403137268282	7.11941628353223	6.57107161029073	6.40940802500122
4-Hydroxybutyryl-CoA	5.77252794692314	6.27981235165754	6.95489292628382	6.61205505541385
Sulochrin	7.7861690275718	8.21310624034493	8.46610696622253	9.21502812503204
3-Methyloxindole	5.56941932888242	5.12665494745327	5.66022579229055	5.41016616267248
Cyanate	3.17604552830599	2.6953765135504	3.61407159970937	2.65500506005673
Rescinnamine	3.95757875501978	4.13565721606407	1.03669758921495	3.85236609893374
2-Furoate	3.77443097479297	3.58207162429789	4.45512222992139	3.50198156781827
Imidacloprid	8.11590745173084	8.23928233017584	9.10635556106053	7.15101248834526
Se-Adenosylselenomethionine	3.5414059826818	3.26852286591822	3.51725667833397	5.15230135141485
L-Serine-phosphoethanolamine	1.99209824307213	1.56275163168835	1.59403767798018	3.32574642311859
Lycoxanthin	3.86642600762438	3.76599287543082	5.10513763449685	6.51518600542099
N-Acetyl-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide	0.791092755404216	0.785979603990235	0.122978526654409	2.63120432602752
Bicuculline	6.06146385582506	7.0315410757948	4.99621041444171	8.79595259344741
3,4-Dihydroxyphenylethyleneglycol	8.23536827007606	7.67404976370964	8.07612838408501	6.81575958336687
Candicidin D	7.3690637145437	7.34599797113636	7.14013559086597	9.24447354267204
Oxycodone hydrochloride	8.75266673363628	8.69745285075859	9.31157887772781	6.59681318744548
2-Carboxy-D-arabinitol 1-phosphate	4.08844824784276	3.01325620763937	3.09915313979453	1.61543628432655
9,9'-dicis-zeta-Carotene	6.33846536194231	6.10406785477056	7.23424177992638	5.39265362893524
beta-Amyrin	2.43398513354458	2.58032629412963	3.32708097140939	3.40856694929377
N1-Methyl-4-pyridone-5-carboxamide	4.20659980416229	4.38874361896918	3.5301965726272	4.11944678221726
alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine	4.76289389744358	3.96804383034394	3.32121209437537	2.86554364850016
3'-Phosphopolynucleotide	3.08556980685245	2.52748906066056	3.54758448113143	1.16017578935939
Formate	5.83727547587373	5.72455625854342	5.58863570742445	6.76311732537264
2-Octaprenyl-6-methoxy-1,4-benzoquinone	4.78564065381718	4.18609427237395	4.29576558770253	4.55796394973513
5,6-Dihydrouracil	4.40216289050694	5.15777050012012	3.9875103001788	5.78959847068223
Myricetin	5.61954110975055	5.69282044088913	6.23000242281028	5.61726224188724
(+)-2,3-Dienoyl fatty acyl thioesters	5.50936283082682	5.9387438819313	4.39991311853263	4.63263580511736
Neamine	5.35293676397898	5.15812486934867	5.75359129166634	5.06683603264875
7-Methylguanine	2.85063560753845	3.06700668764671	2.97603698920094	2.17365189361937
(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA	5.2087088720684	5.63401905555855	5.54766776654326	8.31060409245245
N-Succinyl-L-glutamate 5-semialdehyde	2.5756004628367	1.95643209635019	2.07300747316598	2.36341049360218
Aspidospermine	5.86297730439188	5.75659671875518	6.82302295899086	5.11791741763591
Pilocarpine	0.573862139821308	0.335452072602409	2.08681374272494	-0.253648172224476
Hydrogen peroxide	10.4739405046405	10.3975074860156	10.077388515274	9.76410807560851
5-Amino-4-imidazolecarboxyamide	5.52981908720599	5.69177805408616	5.80629308874116	6.65147540287958
N-Acetyl-9-O-acetylneuraminate	1.96191718188036	1.71318898444899	1.5912787991215	2.41059896565468
NA	4.98991620135558	5.5672421437275	3.82543268990455	5.68159820100305
3-Hydroxybenzaldehyde	0.117401703063309	0.403939374990408	-0.952702202973833	0.800866951099354
Catechol	5.5977618001075	4.96341797296055	3.52261449773465	5.71856937583633
Octane-1,8-diol	0.469121718709517	-0.284631109523705	-0.86918448962007	-1.06630304492324
Oleandrose	4.15864791156411	4.36478936037239	3.3873658487388	4.57844579198898
Uridine	4.75594842278536	4.89496635013414	4.18558448609626	3.03233668369751
Ferricytochrome b1	4.24159166474853	4.49214540564677	5.80788153647369	4.05314274847291
Deisopropylatrazine	3.32103027830514	3.05914682300374	4.71937609982341	1.77311355807402
(-)-endo-Fenchol	6.36381046399278	6.72780056539053	6.06073648296653	5.78100681345441
Acetylcysteine	6.64279596166502	6.04935192144894	6.61517060889321	5.07159576990996
tRNA(Ala)	1.75927140930405	1.64575358681561	2.01246373604528	2.59290326818691
Okadaic acid	4.81841367594622	4.37290577177885	6.56751061099272	3.70830051232427
(1S,4R)-(+)-Fenchone	2.69120086311984	3.2925529202343	2.08367841716036	3.7265333334358
Orientin	3.5335668585089	3.59581067315567	3.72100256869103	3.36808798152783
4-n-Nonylphenol	6.73247764515639	7.20551919880314	4.66528031945503	7.26508990153526
3-(Pyrazol-1-yl)-L-alanine	1.72910670609828	1.55518639334343	0.442474506505409	1.36046888880053
L-Galactose	6.25513670024455	6.25015640427789	5.04218260349517	6.24116184229128
Rotenone	3.72973325443012	3.60210889759078	2.96729121290923	3.08050084080993
2-Pyrone-4,6-dicarboxylate	5.1634202302961	5.70503557059019	4.80930692516687	5.7409367989335
3-O-L-Alanyl-1-O-phosphatidylglycerol	7.77563915550015	7.24415675244974	7.26968308545241	7.91787882979415
Naringenin	5.25375600246944	6.01401872180408	6.26171361961455	6.73785133913177
ATP	3.44092484079742	3.70580349484135	2.49434907391574	5.11965940575039
Acetaldehyde	6.80904002939221	6.92906479194574	6.19104630736576	7.35157943803069
(3R)-3-Isopropenyl-6-oxoheptanoyl-CoA	3.70077282586036	3.71944913218657	3.8914932458041	5.19300232835441
Geraniol	7.79465235584492	8.20143799523438	8.54604886661031	7.97217808769813
Hellebrin	7.32554115263402	7.55984743864281	7.70477579898907	8.68750109516939
Linamarin	5.86910860193278	6.29431138380524	6.67778531650597	6.75334673722097
(R)-Reticuline	5.58276535589102	5.22477299367735	4.29000884073149	6.57069435337073
(R)-Norlaudanosoline	4.44640123128417	4.6269292733974	4.57937936769304	3.4477477162589
Indoleglycerol phosphate	1.37869244896071	1.53084414282979	0.16939374593481	2.40937294805892
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide	7.58839162303094	8.38617761952725	7.26595165182485	8.66319509173125
5-Hydroxyferuloyl-CoA	5.1549008610918	4.73173746249429	4.96402799954657	3.00970075981224
S-Alkyl-L-cysteine	3.45883886674821	3.75003791224149	5.50880030369263	3.24081218699895
Dauricine	4.01692350934797	3.1754334678943	5.7304962621987	3.34071523487824
2-(alpha-D-Mannosyl)-3-phosphoglycerate	3.02651813580181	3.16741309034272	3.25963556788832	3.53920188277311
3',5'-Cyclic nucleotide	5.05780380961288	4.79970425985932	4.58647941152674	5.28620482118358
Hexanoyl-CoA	3.3929047816321	2.91906965078276	5.39647588194299	3.61815619431131
dTMP	-0.525153787211298	-0.154082738675284	-0.651991146074817	0.720293097294254
cis-Dihydroquercetin	4.6619563224677	4.58310763669129	4.45068307367256	5.07472761943461
S-Methyl-L-methionine	1.3791955193739	1.13807216721984	0.0579187885091588	1.79782081335391
Cumene	4.54883326834499	4.46133657766615	5.22059246391263	4.9965084282279
Isatin	3.19670430180431	3.3274227123147	3.36761020797342	4.03511327955295
9-Riburonosylhypoxanthine	6.21924322745924	6.75578130153514	5.22574668630133	5.9909062857034
Tylosin	5.01182354856321	4.88147711876665	6.73705484642456	2.61819945401383
Etofenprox	7.8531533512247	7.91086449530722	5.41790016564098	5.90620489360827
Iodide	4.76845100389826	5.01157498560632	4.71165722228917	4.81025853836848
Perillyl-CoA	1.48616562488553	1.43260334097259	0.316580315134817	0.852041520485159
Fisetin	4.99759911203877	4.49016596643296	4.83857501062158	2.69581418650122
Moxalactam	7.07990477663672	6.79192700007992	6.84007559823564	8.48870972944054
2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine	4.68325105807072	4.66221556845444	4.09999636803128	6.29252525849479
(3R)-3-Isopropenyl-6-oxoheptanoate	6.07623518007738	6.35546984921223	6.25503120588252	5.66731475430475
N5-Acyl-L-ornithine	4.90195819472448	4.33310670960246	5.42326123445035	4.77881259121541
N-Acyl-L-aspartate	5.63043043711405	5.75231662011842	6.12027231741047	5.63830694105836
D-Galactose 1-phosphate	5.95080900276967	6.26106701682856	6.61628844766358	6.29551964743928
NA	4.39329015884808	5.12834812845358	4.38000585500119	5.7427746642337
4-Oxoproline	3.2769862623286	3.29647614801711	2.31460968912038	4.3724345751226
beta-Pinene	1.85210123470264	1.65720455440617	0.672287509636242	2.45893333158594
(+)-Linalool	3.6681197603141	3.88141732170016	4.30498595950467	2.30684352104153
Hydroxypyruvate	6.12364224408362	5.59635281717044	4.51575922553777	6.52006794376826
(1R,2R,4S)-Iso-dihydrocarveol	8.7637417505068	8.9005703678761	11.0820005458384	9.37543210356761
sn-Glycero-3-phospho-1-inositol	5.26669218708579	5.68629865292405	4.38371995136185	5.00657556116916
Calcium bromide	1.94994184209459	2.05667400321892	0.95412786351177	2.1756836626399
Puromycin	6.23616500074483	5.87863156930319	6.193497059634	4.70073247899658
beta-D-Glucosamine	2.68539051217786	2.99387190932563	3.33617227771552	1.71249297025437
Endosulfan	4.69174727039471	5.00356831557705	5.16530293242442	5.14284775952779
3-Oxododecanoic acid	5.80489470019401	5.89878185781914	4.1291057534686	5.40248255008457
(4E)-2-Oxohexenoic acid	6.04472144748033	5.62285938767371	5.66124123308283	5.3152784569297
(2R)-O-Phospho-3-sulfolactate	5.39919304390153	5.87550280738817	4.0245626533864	5.25399053207556
NA	4.35035865544374	3.55727705101237	5.39465251540135	4.78425599840879
Echothiophate	3.43971106939434	3.30034750979295	4.03950183911892	3.93039261020831
D-Glucosaminide	6.96345421964557	6.89303722016085	6.40785696849022	6.18092935060684
Prazosin	3.74895081753583	3.62003624587352	6.56459498882207	3.8542569947687
Quercetin 3,4',7-trissulfate	2.14889490919392	1.67891853275992	3.87340643816733	1.46177164758414
(S)-F-Willardiine	5.24689535011618	4.68178716951395	3.51271985290795	5.16667304881063
(R)-(+)-Citronellal	3.84729379938556	4.02794422364811	4.1607706374017	2.83841393103505
(25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA	5.1980901347201	4.98797079443596	3.73918089525737	5.22017797429211
1,3,8-Naphthalenertriol	7.25108985027191	7.07765946950976	7.87038608246969	6.29575155422908
N-(5-Phospho-D-ribosyl)anthranilate	5.16492635042939	5.75689969444476	5.12624597355471	6.04861975414968
L-threo-3-Methylmalate	5.28741275022135	4.43341796400512	5.9829170750465	3.65356620935371
2-Ketocyclohexane-1-carboxyl-CoA	3.70570412135998	3.86477164135313	3.46667492821559	4.62232261990879
Phenethylamine	6.65768224870854	7.14038852125722	4.78184551532105	8.93202197505081
Polyamine	4.93085051078526	4.82436017984759	5.9143191388158	4.30954773172523
17beta-Hydroxysteroid	8.17866329829802	8.45966645188514	8.9190240562652	8.00995417528744
Propofol	4.40807672665713	4.39219957842175	4.02874052653379	3.35113252100939
(15Z)-Tetracosenoic acid	7.649018450589	8.58165361732674	8.23734475552682	10.6666776976902
1,2-Epoxy-3-(p-Nitrophenoxy)propane	2.59413639700802	2.20873640361298	1.09922383311699	1.53155751493928
Steryl ester	3.30408791923703	3.00898415841244	4.48896020520748	3.21286259341428
sn-Glycerol 1-phosphate	5.65345522048041	5.98327104513278	5.29159376315318	6.35488738174897
2-Phospho-D-glycerate	2.0809262166341	1.57409976302842	0.823079825108146	0.365542236503241
(-)-Hygrine	7.44638680951241	7.778353869414	7.43175421601021	8.5592174484803
3-Ethylmalate	4.6583098279933	5.03569719450604	3.81851801977401	6.00264360595609
L-Xylulose 5-phosphate	4.34597183503777	5.18017652980746	2.52324777721541	5.19575797423705
Bacteriochlorophyll a	5.91841416287747	5.42133009971817	4.87882962011785	5.81812698555121
Taurolithocholate sulfate	4.14912724239169	3.45697115089016	3.65031125148822	3.9422649281192
(+)-Catechin	6.12122451166214	6.44482756382966	4.93497080315717	6.97826965423647
NA	5.87984474856356	6.22802788956775	5.14638787608466	5.95954996807402
Thromboxane B2	6.18875719105316	5.66009293439313	7.63749284439821	5.23754154512914
2,5-Diaminohexanoate	6.36588739504045	6.55296310312203	5.90656701319696	5.90394065446038
Glucoraphenin	3.04957832860074	2.73371535118999	2.61237527914459	1.37950175102359
Isoeugenol	8.03231362663275	7.61720634264855	6.94845585753778	7.55366151509856
Magnesium carbonate	5.15894856508107	4.90929459777679	6.75684082982488	4.76540800634934
Benzo[b]fluoranthene	4.37970331677245	4.89833426202985	4.89115544596266	4.68576663192744
cis-Citral	5.29463658205281	5.80872249560038	4.86512309374741	4.05289749530652
Aculeacin A	1.87807719260593	2.69350761822318	1.2324743956898	1.80269476974352
(R)-5-Phosphomevalonate	4.50855862180175	4.45132907599843	5.30849320525594	2.34773668102007
1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole	3.95368823630717	4.05983916431196	3.70089403790929	5.21132939856186
Phenthoate	9.97141926796479	9.35678538238648	8.98913207754742	9.1578556772797
Perillic acid	8.45066502957163	8.5540021844338	8.57579807060163	8.47247739333076
Glycoprotein	5.78750196898016	5.50932095821973	4.76594514924184	3.02960065676168
Carbaryl	4.20625932612363	3.72755900812078	5.07143090058277	3.41621736937416
21-Hydroxysteroid	6.51865968114453	6.85365588199104	7.01332401200538	7.02551452144218
(3R)-beta-Leucine	4.73346803527568	3.86975186638732	4.57867904640274	4.05377361983265
Chlorpromazine	5.69049537003511	5.08472858300423	5.5864941857185	5.88784053806279
C25-Allenic-apo-aldehyde	2.51512942583412	3.21663613382291	1.57363654346684	3.36657064714566
Chlorphenesin	9.95590457734432	10.0094503150999	11.1557635551292	9.84986418167087
Cyproheptadine	7.94054144832997	7.94169830577966	8.8669631682167	7.83555675124152
(3Z)-Phycoerythrobilin	5.39217014311513	5.95897720999096	5.54716962676147	6.37555470176198
Geranylgeranyl diphosphate	4.92008004013452	5.2047420484766	5.06188298121456	3.65901647908889
Stearoylglycerone phosphate	3.25404541416806	3.71181690274728	2.30899969024846	4.24541979957267
NA	4.95919429001294	4.88640895027243	5.32056668690943	5.99802441742661
Salicylaldehyde	4.71354099635425	4.17206437264319	3.73896720243546	4.0284347225911
beta-Nitropropanoate	5.09057672418147	5.44922144910775	4.65302187155573	5.93077990766091
UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine	5.95687258613941	6.10950840052775	6.62687661179762	6.24331490666849
13-Hydroxylupanine	6.04988613544196	6.29319019035747	5.03268244744316	6.04658320094665
Taurocholate	8.97270433235828	8.51093776275389	10.1057969064116	8.57115379761032
N-Acetyl-beta-D-glucosaminyl-1,4-(N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-beta-D-mannosyl-R	5.72993105937366	6.15434071182944	6.27468788257625	5.29609475223306
Tetrabenazine	5.55525371360945	5.74388833105307	6.41299755300135	5.98546909993404
2-Dehydro-D-galactonate	4.16772486607412	3.89464093325914	3.57547562636934	3.505274559029
Se-Methyl-L-selenocysteine	5.37411621880967	5.22068998730175	4.14775160714416	4.27429760505279
L-Iditol	3.04611214662638	2.80966618789426	2.54579577606934	2.4870901254017
(-)-Sparteine	3.81800654164932	4.02064460728775	3.54739152325874	3.89095257175205
3-Hydroxyphenylacetate	6.85347675689908	6.5317183195553	7.09604448036374	5.87310404112065
2,5-Dichloro-cis,cis-muconate	3.99775113203968	4.69338629405231	4.27771988961472	4.58078848030307
Chloric acid	5.11559403520811	4.70915980345884	4.25708472731739	3.8766782441156
1,2-Dihydroxy-8-methylnaphthalene	4.27018637126772	4.11084957926581	5.33986290796981	3.80456329509986
Uroporphyrin III	5.23971315597343	4.33305304139901	5.6967720106072	3.82443467639727
(-)-gamma-Cadinene	3.68832150304641	3.75403143395815	5.18092363299091	2.90096690065399
Precorrin 8X	6.88674392741325	7.26752497830653	5.55759796773813	5.50119886532716
Doxacurium	5.48214208997587	5.50395224405974	5.90355393745092	4.61161163805552
Phenylbutazone	5.34989307196011	4.83494557859983	4.50853623668927	4.37984187475106
NA	2.94281809390857	2.38507792003908	4.53168657438263	3.84753333777665
2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane	6.04701713319072	5.81324695529269	5.32434699312992	6.20006826512815
N-Acetyl-D-glucosamine 1,6-bisphosphate	4.37999474645363	3.57556586827341	3.89014550439139	4.02877592336958
Dethiobiotin	9.54315103662282	9.59415880869107	11.1568913689361	9.40309034121711
UDP	9.02638798239636	8.37243897809088	10.060597887903	8.39355124820681
(S)-2-Hydroxypropyl-CoM	5.509369954167	5.36119848523578	6.60082895734442	6.64600774128573
Histrelin	2.87345367380252	3.73616189029657	2.11901439722899	3.20131655223489
Salicyl alcohol	6.55765147354105	6.23561954187917	6.84780577695076	7.06865955265674
Benzylamine	6.13431955914124	6.23481331004495	5.12091893102015	5.96957426271934
Retinoate	3.7808588056898	3.66622678219338	3.67952855319825	3.39810421824413
di-trans,poly-cis-Undecaprenyl phosphate	8.02114670573627	8.26189327855301	8.92348211880881	8.50156420746641
beta-Cubebene	4.1155831877299	3.83311382762411	3.42445686707202	3.02234735144531
Taxa-4(20),11(12)-dien-5alpha-yl acetate	3.08729796040121	2.44520186983082	4.21289940429164	2.60420114168169
Pancracine	6.88914906058142	7.09001644124512	7.99494688289762	5.060822611694
N-Acetoxy-4-aminobiphenyl	5.50248830746799	6.37083221363751	4.56720387681032	7.21373806534606
Calcium carbonate	2.35682546600767	2.25103783998184	1.10809176525229	1.90477237583917
Congo red	3.7311548071388	3.52940750653967	3.51202023521838	3.26305869363922
D-Isoleucine	3.64808642038021	3.19886061882741	5.07829918290317	1.75879313333198
Pratensein	3.12629185888549	2.94238673628059	4.2532629685268	3.23495394249383
Lactucaxanthin	6.65125952905001	6.86074984577019	7.7068159038659	7.18950009247178
L-Alanyl-tRNA	4.89236562356712	5.77441499833848	5.4197918838553	6.17820712177685
Glycidol	9.38538036388963	9.53744394275864	8.26968301695605	10.1621624535065
Protopine	6.22966035129403	6.4789691020521	6.80887337534056	6.54715716464979
8-(5-Hexyl-furan-2-yl)-octanoic acid	7.65283724492249	7.81828771729602	8.85944622768622	7.23779835710594
N-Phospholombricine	7.10444873946544	6.60243507908005	5.95146855975101	8.55966059105468
Dihydro-alpha-ergocryptine mesylate	4.76808460080483	4.61067913626948	3.37255709368885	2.25972927661765
3-Methylxanthine	5.4639082376424	4.95916805683526	7.66185103323475	5.33289930319684
Phlorisovalerophenone	7.91625586075564	8.26538977239682	7.43327616367574	8.12526830918783
Aminoacetaldehyde	5.34915472728285	5.18159452098648	5.19383953313054	6.30850920395813
D-Glucosamine 6-phosphate	3.89424354380597	3.72719701494411	2.1026751611928	4.35617387033028
(Z)-2-Methyl-5-isopropylhexa-2,5-dienal	6.17135661994986	5.93378479410201	6.83968146600686	6.3322034520356
Piperine	4.9104150104893	4.8388119059658	5.61710502377737	4.2001697414871
Hydroxyanthraquinone	6.1348427080558	6.59529501622449	3.19349810832861	7.39945514736329
Diflubenzuron	6.39080346307845	6.61095378341937	7.8323980167216	5.59485604352338
tRNA(Thr)	7.48070036189749	6.97257064441311	5.9117873346729	6.183603174674
Methylcobalamin	4.86096130316111	4.40349630850032	3.74227953232835	4.1584755401792
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate	4.53022249559993	5.03734415867394	5.86402814797829	2.56663233278592
14,16-Hentriacontanedione	8.13723147386515	8.61748321689848	5.77886950254984	8.4209775192978
L-Tyrosyl-tRNA(Tyr)	5.77427693945167	5.54555237703742	4.77159510393052	4.68491486539196
Cephalexin	3.77438588856306	3.38767445269169	3.46242221252513	3.75737306312063
2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid	4.7047778359477	4.19513062871542	5.56869858636193	3.58805814610964
Thiamethoxam	4.29692077523027	4.14808584318248	6.21499365063564	4.92587929779252
N-(L-Arginino)succinate	3.92114236070034	5.18110068950396	4.44888949809183	7.66709417427094
Actinidine	1.75130104386151	1.87744126666505	3.42408342107179	0.214491418629227
(2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate	6.99317520716544	6.36916027643143	6.67615447684855	6.84250986403197
L-Asparagine	1.68110973948195	1.39571710608285	0.147723407276063	2.5317203541781
Methapyrilene	6.41677223293838	6.54689179460998	6.46984461276276	7.20575795967593
D-Lyxose	1.55732375902491	1.84606381595387	1.48142096837854	2.65085862045273
Di[3-deoxy-D-manno-octulosonyl]-lipid IV(A)	1.10680571781539	0.626122644735522	0.00687429167155895	1.73461230553793
Cefdinir	3.15181229001645	3.20362513659013	3.24204706932924	1.62658397394543
N,N-Dimethylformamide	5.83169421065232	5.56497147082178	5.7707594671505	5.68082778731862
Erythrulose 1-phosphate	7.31716799552907	7.53924293598013	9.17925116943004	5.89079286059535
D-Rhamnose	6.91379756104271	6.92010982447698	7.4336388641759	4.87760369722738
5-Carboxymethyl-2-hydroxymuconate	1.99753555008122	1.64844030806877	1.51237854373033	0.0205592729860016
Ecgonine methyl ester	6.23242985048759	6.87603897641734	5.46676843269842	5.95556628848557
Gypsogenin	5.17359170098949	6.07425610005738	3.22492825968089	5.6070773601586
Pyridoxamine phosphate	5.58651402928031	5.45768422779794	7.79551861825841	4.40070808275313
D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate	2.62788411967614	3.06322715467871	2.44828096497076	4.47459471731519
Alachlor	2.7941992120961	3.26453368553665	1.7945767624362	3.50260826834159
2,3,4,4'-Tetrachlorobiphenyl	7.65796689528913	8.02898298205973	7.34093791757658	5.41627551373629
6-Phospho-beta-D-galactoside	5.32502715910806	6.07186853218823	4.79994075876472	6.25664972133412
Nonacosan-10-one	6.59556883995487	6.39551604181877	7.36896324762154	6.43718746226098
9-Anthroic acid	5.04622395071898	4.65944908868549	5.6722414193932	2.7776894437183
Gemcitabine	4.50922053016664	4.54290537872956	4.01513783484883	4.25402993492537
Linatine	0.169963524065396	-0.312619037597739	-0.343559710228803	0.0384321871668904
1,4-beta-D-Xylan	7.52774290002259	7.498595301313	6.76359004788662	8.15489667067481
S-(4-Bromophenyl)-L-cysteine	8.86056004499557	8.18566419180199	9.29725541545737	8.93806491185601
L-Idonate	8.2710716765647	8.36316343718526	7.79438262941731	8.92789370681351
Gibberellin A24	5.60601943192585	5.25094016908933	5.28224460073822	6.51082323940397
(24S)-Cholest-5-ene-3beta,7alpha,24-triol	8.03717411488775	8.29680742684449	7.98072497472468	7.7353842909868
Prochlorperazine mesylate	6.92334902262011	7.35395291141545	5.75684047648744	6.86744164480397
4-Chlorocatechol	5.81444097242785	5.48801070792827	6.45621086591033	1.85066028852161
Silafluofen	7.03567323008485	7.4658097846995	4.80708688695901	6.75354957411218
3-Amino-2,3-dideoxy-scyllo-inosose	4.91434620239034	5.15712651402427	2.94393526703802	6.28678262010346
Ferulate	1.18622197048702	1.33164748237398	1.56055575989256	1.4502547203371
Cocaine	6.85442461135814	7.67858871447654	6.69191262241641	7.40928079395327
S-Adenosyl-4-methylthio-2-oxobutanoate	6.85503417734839	6.34535741009501	9.1685174584679	5.82194488724815
Tetrachlorosalicylanilide	7.19819885053645	8.04391291659862	7.48799330157629	10.693821950872
3-Iodo-L-tyrosine	1.72263906674068	1.63015315481043	2.77385334127402	1.22705224915095
(-)-Viburnitol	3.51008143122437	3.61860468528937	3.30256175593209	2.4314767715945
D-Glucono-1,5-lactone 6-phosphate	4.69613486028168	4.6936826861234	4.79686943286953	4.27038569591906
CDP-abequose	8.72216998655202	8.29934208054269	8.20284541745264	8.98107197440357
(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid	3.79567948595673	3.86376609612691	5.0975706021489	4.23640576674415
Aphidicolin	3.31659452876746	2.85607355228772	3.19281838477651	3.4560183176699
Piperideine	9.73148611445967	9.33369052428711	8.44157933717923	7.3185049199521
D-Tagatose 1,6-bisphosphate	5.0313093096449	4.65270334644585	5.35677875727644	6.65405135900862
(-)-alpha-Terpineol	5.0868408041812	5.04742257516428	4.4327063498687	2.95135386598001
Glyceraldehyde 3-phosphate	3.44433866614164	3.90325993805174	2.13552853649922	1.75938643638406
p-Cumate	6.87014225121692	6.83819187975813	7.45717884307453	6.87369312107497
Cyanohydrin	7.86554740312173	8.30899313700819	7.73087541646339	9.82847511490808
Dehydrorabelomycin	2.6505140256812	2.99920394217024	0.892869319320494	3.84554607980076
Solavetivone	5.29778612817033	4.9880465267549	4.71950657090141	6.18994363057659
Putrescine	6.60968659400273	6.89931379841201	5.73855847811734	7.21089557636786
Homovanillate	7.28407818911155	6.87666060637488	7.88286493345698	8.6804159662394
Tetrodotoxin	3.98076511383447	3.88783756687003	3.59648957848602	3.88700602841044
(S)-Allantoin	-0.152454315447398	0.177173950534128	0.171037890734573	0.505518999301512
Cyanidin 3-O-galactoside	4.61809111837533	4.93261990330075	6.21262908163168	5.49922251768136
Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)	5.67740696342242	5.33832345081141	5.77089776272165	4.83320345861125
D-glycero-beta-D-manno-Heptose 1-phosphate	6.61273510685907	7.22933210317368	7.09595051719618	6.37993674472433
2-Naphthol	2.03504596182799	1.75007529548319	3.14330691994404	2.25471670476718
N-Benzoyl-4-methoxyanthranilate	3.91385963889414	3.82584581071229	4.36278044694934	3.58581755135924
1-Methylnicotinamide	4.25059420145255	3.76681356637389	3.80960846015459	4.72039214289637
2-Chloro-2,5-dihydro-5-oxofuran-2-acetate	3.97581257625182	3.38965909428086	3.64465005957591	4.09740322745818
L-Fucose 1-phosphate	7.19611072626744	7.15600782595395	8.15830896438445	7.66803573837123
(-)-Glyceollin I	2.36666368866331	2.21178142020729	0.876760111538155	1.64288530468588
N-Acetyl-D-glucosamine	3.69936872341799	3.31109587151214	4.71523221691352	2.51478719270144
Ferrocytochrome c	2.62777014147222	2.40497789475733	1.72871702591998	2.57573528971539
S-Carboxymethyl-L-cysteine	2.04087216785647	1.33354504588878	1.94101539246042	2.78855405188092
1,2-Diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol	7.16382158186248	7.16296340465643	6.85286715937236	7.23989978245333
(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate	3.81765376665214	3.33311844920293	3.14105824060929	2.87997696722852
Lactobacillic acid	5.6813253743576	5.92296017378785	6.19682128493175	4.221352425065
beta-Cymaropyranose	2.95048972377754	2.56051707321839	3.54095002825423	0.589532867561186
Guanosine 3'-diphosphate 5'-triphosphate	7.50810371601785	7.39928317934354	6.40202456904372	6.89327786217881
Emodin	0.83373112499283	0.545041613322969	-0.173669778814443	-0.603553449591456
Ergosterol	5.47149683950355	6.17054845836263	5.82589179987461	6.03790066566349
NA	3.97495176836262	4.23536052495203	4.39490010836089	4.63340525341389
L-2-Amino-6-oxoheptanedioate	6.35314350381528	6.98232670042642	7.68617237018343	7.7104480773089
Gibberellin A53	2.80499949337334	2.11894071478622	3.5484986254957	3.48566652148253
Primary amine	7.20467796931728	7.396429487455	7.9555169650106	5.04032001725674
3-O-Methylgallate	3.30221059293225	3.50112551223847	2.66432580734634	3.50032535437176
Decachlorobiphenyl	2.76297992904922	2.5768660045336	2.78788193157564	2.43464879368162
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone	6.60552053684225	6.70866721635013	7.90002869225222	6.20634433017559
Quinovose	7.16372176946251	7.03959812121449	6.48261349650075	6.38120133375762
Nefazodone	5.78067846562446	5.42117637501896	6.65776119723321	4.49052824231117
5alpha-Androstane	4.08138821812091	4.09955824104219	1.97622917301099	5.01608078053033
NA	4.58481273811619	4.29162915733977	3.09750323030897	3.87964001461324
L-Rhamnose	4.65843374118227	4.90590032165236	4.19568674498138	4.34689204254593
Trifluoperazine	2.052724366993	1.92443497915742	4.69375606590038	2.515880795365
Nitroprusside	5.21524299035861	5.26888414806964	4.9011014180993	5.1126161550525
3,4-Dihydroxyphenylacetaldehyde	5.27496902599308	5.32067444586246	4.87776867517093	4.54133821177708
dTDP-D-mycaminose	3.65242567229538	3.76476854578989	4.22945989561407	3.16023858434742
Menthofuran	2.71537922794715	2.38113656744127	2.73131017217049	4.38703926929885
3,4-Dihydroxyphthalate	7.3509213200204	6.91831701303954	6.22447882063318	8.01647792795502
2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA	4.05170870490903	3.8128299262625	4.02882947422648	3.72943530186059
(Z)-But-1-ene-1,2,4-tricarboxylate	8.28861702530968	7.75577173873676	9.30976913060556	8.89884150005386
(-)-alpha-Pinene	4.34309271973077	4.0741611172243	4.12294349805056	4.34357018585164
Aristolochic acid	5.30584424303364	5.21881915017493	5.12791190287055	6.13776480732348
(S)-Lactate	6.51005484195468	6.58795248121196	6.805045150571	7.27109879977574
2,4,4',6-Tetrachlorobiphenyl	6.85855346018681	6.60623438657551	8.10561378655711	7.15786755928053
Anthracene	7.38149720448368	7.59713306293139	6.30556490209502	8.37089834439879
Phytyl diphosphate	5.47840074411113	5.53693319707619	6.80599533410166	5.39415781899166
FPL64176	6.32101843078156	6.9677583635798	5.9652231016104	7.8958381607829
N6-Acetyl-N6-hydroxy-L-lysine	7.87990096141517	7.73742958819781	9.50238052260923	7.31724065402453
Ricinoleic acid	5.70952841167746	5.48440998445606	4.52581706478733	5.72695008433497
D-Phenylalanine	8.03731009291899	7.61719199946081	9.23665380847054	9.01546842777259
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate	5.6016175893936	6.35843288194608	4.96736898622329	5.2130818887432
D-4-Hydroxyphenylglycine	3.13978283444301	3.21431185288038	3.12908978798241	3.53826462241168
Estrone glucuronide	6.11702879781428	5.87963205201916	6.22186271342726	5.14935832489417
Amyl nitrite	2.00377356943619	1.95589586807496	-0.231198147254432	-0.214954605836407
2-Acyl-3-O-(beta-D-galactosyl)-sn-glycerol	6.02246281557957	6.41938633641607	6.58553447231499	6.30769588297492
D-Glucuronolactone	2.58173738521897	2.33312793835269	3.33897970984523	2.17189048913092
2-Methylpropanoyl-CoA	4.34733911195664	4.23527573513479	5.13249788976178	5.97247968620724
(1E,3E)-4-Hydroxybuta-1,3-diene-1,2,4-tricarboxylate	6.35529551587716	6.80671418137104	6.22214433018203	5.72746843018819
Doxorubicin	3.50487456010874	3.78226025689682	3.62609444074078	2.72140387896098
Flavomycin	2.09124530251138	2.37113555053913	2.30687494496278	3.01266790564162
Ethynyl estradiol	4.7983377245051	3.74616835964756	3.61591537633608	3.66400371738342
Androstenediol	3.8083992308658	3.71242929317699	3.97012885986089	3.7841321979371
Medicarpin	7.28293189185738	7.21785219658293	8.48052319656776	8.32115470647643
Trichloroacetate	2.80421058080433	2.83041899304912	3.5703009030264	3.27144586580448
O-Alkylglycerone	2.19494130179004	2.05335901618577	2.69790869314092	3.17136312933349
Ibogamine	3.48119125475053	2.84322546847178	2.97469865772732	2.330388352287
beta-D-Glucuronoside	7.86795991611462	7.5279133758299	9.27633093735121	7.48423524815472
beta-Sitosterol	6.72729048633237	5.98690360724378	7.57507077239825	6.87875110482733
(R)-Pantolactone	3.5211390677614	3.77706705624137	4.70545692798957	3.64320932686957
5-Methyl-3-isoxazolyl sulfate	1.91493932386297	1.88300287704636	2.43196501119526	1.24947201573839
6-Hydroxypseudooxynicotine	5.77030817752685	6.25375213759334	3.85340848104229	7.23410280426816
2-Methyleneglutarate	2.09104401123753	2.04605285383977	2.52436261162336	3.28068969830679
(-)-trans-Isopiperitenol	4.70227446732737	5.0581164231411	3.22095252589517	4.98588505216804
Quetiapine	3.64271437963712	3.71505812024849	4.28531306614252	3.8264665576584
5alpha-Ergosta-7,22-diene-3beta,5-diol	4.20467058274657	4.97692197713557	5.79684704283157	4.82096162799631
1,2,3-Trimethylbenzene	5.79717610019264	5.72653828092829	5.43599057130519	6.50142320741357
beta-D-Glucosyl-(1<->1)-ceramide	6.20714187463802	5.765340193709	6.63770975918361	6.14058506536579
Farnesyl triphosphate	5.57580051798438	5.68934939977783	5.04121342816351	6.26727541945055
3-Oxopristanoyl-CoA	1.75533881315755	1.68015852670338	1.69244118062629	1.08561844705582
Tetracenomycin B1	6.28676142194272	6.20586408034253	7.2251808891827	5.24731499351534
Licodione	4.24471153463237	3.8865382959745	4.15195227442007	3.57732151088662
1,2-beta-D-Glucan	7.22056066131007	7.83948333726252	7.85776361300528	7.28466829787598
Dihydrotestosterone	5.77320542823201	6.31874778379357	4.98463795909213	6.82996322794294
Resorcinol	4.1195361422486	3.59718289638734	2.67661277687548	2.36469988196135
Oxidized Cypridina luciferin	9.10070573633817	8.68285870064897	8.43496962709273	8.81472705809008
NA	5.90294802656915	6.55852044062959	5.15142924689444	7.18278369212108
Benzalkonium chloride	2.915247039289	3.6161900775786	3.34169366013385	2.71634598072124
Retinyl palmitate	4.88717350556617	5.05956611687146	4.60933752267089	5.58006174635408
1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate	2.99149005605029	3.16858434320181	3.46603355383512	3.59905057578837
2,3-Bisphospho-D-glycerate	2.26873698438159	1.59652051168636	1.98863439707418	1.27033643237675
2-Ethylhexyl phthalate	5.45779881751633	5.3183010529464	7.20872359703916	4.31099559342129
alpha-L-Sorbopyranose	5.4922994952738	5.75876756133803	4.25803022133377	6.46053157696102
Campesterol	6.60733067944864	6.0477398576851	4.48389114335934	5.47403540238136
4-Hydroxyglucobrassicin	8.01603976712242	7.39745944368208	8.67063685689347	7.06305307106161
Coformycin	5.85574430531074	6.38141502596561	5.56621947064891	6.99342196979655
2-Naphthylamine	5.01399536132377	5.00324901599702	3.4564913808705	4.87851948369821
Pimaradiene	5.17372636586056	5.56748594933789	5.62751755501368	6.11187187507604
2,4,5-Trichlorophenoxyacetic acid	6.73081341735041	7.31656546937908	6.05180279162028	7.95541460558293
Prostanoic acid	3.06114062481598	3.05244312299803	3.75520364472312	4.75561509036221
1-Phosphatidyl-D-myo-inositol	3.20712752647436	3.31259320492814	2.1375316640755	1.28452559326156
Zinc protoporphyrin-9	2.96435765465871	2.06545831067822	2.32324745340373	4.80733653888531
beta-D-Glucose 6-phosphate	6.84138062499264	6.6524176588385	5.90851429454141	4.42265102387183
2,4-Dichlorobenzoyl-CoA	6.37168884290916	6.69392429103164	5.80924729718705	6.17670912572213
Pseudouridine	1.74736711592847	1.75912045061642	1.99964836147011	1.46109832814857
Di-n-pentyl phthalate	6.44340153537665	6.51832869298864	7.15681966862499	5.6300503163744
1,3-Diphenyltetramethyldisiloxane	2.68039342063392	1.81066697117538	1.59778972151943	1.65564827403158
Viomycin	5.33207335589801	4.91616708601708	3.60692979037219	4.71592472704935
Butanoic acid	7.10710862648533	7.70780152716708	5.77249695169178	6.91622097425531
Mevaldate	3.43081218095501	3.84597062609411	4.86303297980244	2.75061599684185
Bacampicillin	6.12738441923115	6.27597549266037	4.53326968025501	6.87473187976386
2,4-Dichloroaniline	4.36443843516232	4.46554188827136	5.04596859010675	5.22580236629065
Tectoquinone	7.42916347015882	7.2912264123621	7.57519028782081	6.17104863720638
Dicloxacillin sodium	6.30128964066651	5.98401068157338	8.42292286239731	7.58616114516073
Cyclohex-1,4-diene-1-carboxyl-CoA	6.16954132163797	5.93675142953379	5.43232621900761	7.10805149613611
Nicotinate D-ribonucleotide	1.49575769174722	1.46036344320266	2.4201931423558	0.0096158726612432
D-Arabitol	4.1026598669339	4.48895184304487	4.47876553889605	3.84458361766021
beta-D-Mannose	1.30048769514843	0.54053235598871	2.24067150068656	0.820183456480813
7-alpha-D-Ribosyladenine 5'-phosphate	4.57513962043808	4.54763710122142	5.33110629592534	2.72933418022336
Aconifine	4.53074254597356	4.48392873267113	1.98092546050429	4.22677348326133
Cilastatin	4.26958919037372	4.6643666182883	5.94135001662482	5.24466883337476
Tomatidine	4.31407981247291	4.81423256956567	2.96652840623942	4.99846642996407
2-Acyl-sn-glycerol 3-phosphate	4.36011687452197	4.60239253530426	6.09210392193145	4.07998185071459
3-Methylbenzaldehyde	2.44432177124874	2.88872430067882	2.40953890230716	1.86463503819536
2-Acylglycerol	3.55918911755069	3.59249656788928	3.88329511264026	4.41795895374385
alpha-D-Aldosyl beta-D-fructoside	3.84653114764428	4.45216792114411	4.26164953529172	3.48921948554827
FAD	5.60948249646593	5.36646658182893	5.1549536584435	3.78365790050701
5-Hydroxybenzimidazolylcob(I)amide	7.87400134908312	8.08099433132799	7.14231396472859	6.75850982271476
1-(Indol-3-yl)propanol 3-phosphate	3.78145061341563	3.63303567724783	5.60229470262836	3.25202907487379
2,6-Dinitrotoluene	0.901674813961255	1.09116660803911	0.74543517300091	0.10794657952223
Indolepyruvate	4.30970432129943	4.9092467372296	4.47120983114002	3.1305567953835
3-Methylcholanthrene	3.01820599610723	2.87892151426514	3.49134314973867	4.54897671184711
TRIBOA	6.01359503086341	5.61811014253066	6.27469966493618	5.73185153431659
tRNA(Cys)	4.84402182760271	5.45440280642572	5.23608968913286	3.5547678217908
Calcitriol	6.01170844668826	6.18569740173013	4.93614146932101	5.38970636897301
D-Allose	7.72247484769585	7.85491383207049	8.27006857454423	7.73063624443506
Ecgonine	4.51676072779613	4.66771107208369	4.49072593606603	3.44350798456742
Methacycline	0.760231259550523	1.04118051442881	0.912172167738134	1.98757763343257
Medroxyprogesterone acetate	3.67687312108318	3.51814739635631	3.18745365306916	3.49858940963754
Tridecane	5.63602418843023	5.23200861293045	5.91526112843747	5.38056159759568
4-Hydroxy-L-glutamate	4.80324316470631	4.778362241976	3.46061525926429	4.94957622258839
2-Amino-5-oxocyclohex-1-enecarbonyl-CoA	4.92577884301817	5.04029893658895	4.87257761215743	4.03142189560285
Dicofol	3.10566827799893	3.12848608401726	3.37188081281922	2.05775454675016
4,4'-Dihydroxy-alpha-methylstilbene	3.90976721013843	4.05232630170758	5.80049372865894	3.17305548531313
Deoxycholoyl-CoA	6.16348442134055	6.02236631355699	5.93391600158988	5.13138100035059
S-Ribosyl-L-homocysteine	9.74590617886334	9.6651698771816	12.13623390076	10.5716114632034
Hexachlorobenzene	6.96964583578938	6.46232439403555	9.25363155137925	5.16922400844497
o-Toluate	9.2468818361907	8.67687917044112	7.63350456395614	9.62979896738872
Prostaglandin A2	3.84567250628434	3.76601838599585	4.44526822146628	4.41549158318549
NA	3.14954688536261	2.5325317683363	2.8844120107214	3.32765008027529
Tacrine	4.76953059597009	4.36579576108249	4.42575449565519	5.29794333264154
6-endo-Hydroxycineole	6.80703595855644	6.9193260539168	5.70184001154219	6.03299879818181
Glycyl-tRNA(Gly)	7.55102085120862	7.37447167819203	6.66467502744024	7.97493963094522
Urate-3-ribonucleoside	1.04836097688728	0.963104564969118	3.60869941741585	-0.0732056995799445
Benzyl isothiocyanate	3.78846747523853	3.62153850275381	2.90419512489259	3.5207664788838
Indole-3-acetaldehyde oxime	1.84421134105095	1.68383323443612	2.62511966305664	1.18421492440459
Scopolamine	7.25162507103585	6.71809281523409	5.99383670769729	6.88184498636634
Delavirdine	8.51286173964458	8.5462357777601	10.5079372889019	9.20797132933556
Idazoxan	7.36294059583513	7.41157281758866	7.2469878777032	5.56058560408286
2,2'-Dihydroxybiphenyl	5.16128984659853	5.59176923205739	5.41786350879795	5.47411302077193
Phosalone	1.84643665270998	2.50621979829672	0.748430428430524	3.40426562264971
NA	4.07659785436826	3.68408057137065	5.54819840001433	4.74350946998565
Triiodothyronine	2.19303137615162	1.98091776459454	0.978337800853715	2.1113796804374
beta-Caryophyllene	7.93059910201746	7.70365574010321	9.51469145844193	6.70687847132775
Clobenpropit	2.51069774618491	2.14806454691077	2.60440302363631	1.93091171049594
(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate	6.30518379753251	6.15601516782751	5.05708201429481	5.81837555152707
3-epi-6-Deoxocathasterone	4.33801186045629	3.93738648194973	2.78167036469791	4.55869083581232
Ethylene oxide	2.16017048255891	2.03001962008864	3.07800641793288	3.72671419964119
Pirimicarb	4.53524877565953	4.33043724186112	4.12865120312033	4.14753161424974
scyllo-Inositol	9.11877991236383	9.05701176332629	11.0240944796289	6.89192796712967
NA	8.4005673824032	8.69552498317855	8.73240908450149	9.51549822811961
2-Methoxyhexadecanoic acid	1.518685717623	1.79445313226664	1.44984245681346	2.00534819924058
Gal-beta1->4GalNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer	2.46328472061065	2.93727083593078	2.40353732808613	2.89890196979012
Acrophylline	3.02648581465446	3.22288719940156	3.61621985676751	2.43822154045078
Chloramphenicol palmitate	7.14239684243607	6.81024132742428	7.67100133198161	6.91075227690827
Thiocyanate	4.11666760169382	3.91735956546655	4.00348271824393	5.67080306047716
Cisapride	4.73195413653547	3.98490033377765	3.56974960039301	3.94122432990542
Guanethidine	6.47814878270794	6.02996090382375	6.6843748262768	5.01373917966005
Propagermanium	3.45422288700499	4.03849218245377	4.04368494926882	5.00551096464352
trans-3-Enoyl-CoA	5.75568273557804	5.92143442419915	4.90622964091532	7.25928249622948
D-Idose	5.70822535724234	5.9571146549146	6.03458066605166	5.46780458741614
(S,S)-Butane-2,3-diol	4.79792146773684	5.33157793466612	4.9079654084773	6.56905097489246
Phenyl acetate	7.82934784523968	7.4957811492912	7.55710322935205	6.75445317145481
2-Oxopropyl-CoM	3.98268601020842	3.43852029638143	3.65478595862298	3.17306613866293
Apigenin 7-O-neohesperidoside	4.9474780878268	5.58053815746561	5.10160899038724	6.54984558708535
N-Acetyl-D-glucosaminate	3.15523902787849	3.39112032637528	3.37789183586945	3.97331917808295
Secologanin	4.18434759052176	4.26827514739069	3.42213094873728	4.625011906599
Gibberellin A37 open lactone	1.97437496621255	1.86122801387555	2.89057326559383	1.25875183546334
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol	5.50882051819057	6.29356579198203	5.47683683667481	6.0852869128855
Carnosine	8.13479428491885	8.11157597837541	9.35093342814417	8.49609780803454
7,10,13,16-Docosatetraenoic acid	2.3174420986998	2.5779017156309	1.89239333589416	3.76890475677445
Amastatin	3.12965710686005	3.15617406229462	2.67520808370842	2.08804849256578
D-Ribulose 5-phosphate	4.90855381983258	4.79803383084978	5.75467876897606	3.71314369620539
Zalcitabine	1.36105010696145	1.98602126546033	2.63212272375251	2.42825093556262
N-Hydroxy-4-aminobiphenyl	3.73945766229196	4.12398126444885	4.38177858040713	3.68261716712312
Butoconazole nitrate	4.24793790575306	4.55227906255034	3.3692075153517	4.86386671248859
(S)-4-Hydroxymandelate	2.7982967935119	3.23940973547857	3.15410305127178	3.50444861856878
Buspirone	4.55644947321477	4.68747108036234	5.37409713297785	5.64808285885508
(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid	6.66598342204417	7.2611900011254	7.63983419203146	5.00842478176877
(2R,4S)-2,4-Diaminopentanoate	5.46313326965535	5.44886265059439	4.79128234653828	4.86137773442028
3-Methyldioxyindole	4.41425525999622	4.331851591576	3.18056348343911	5.75817746963973
Flutamide	4.35898535789263	3.6875141064183	4.25605744513149	4.57474345649404
N-Methylhydantoin	1.54267005359743	1.15218139503873	0.635063902734339	2.42828580477932
Phenoxyacetate	3.9796419559588	3.9573662386543	5.51303659130478	4.46588602999804
alpha-Santonin	5.29254264191134	5.61245695235139	3.50701639802793	4.55338695710108
Kanamycin sulfate	5.73196188333897	5.70357168587672	4.49376435058961	5.3112660934751
5beta-Cholestan-3-one	3.70930150894989	4.72182136299159	4.31386515663759	3.83242394668855
Linoleoyl-CoA	7.06401191883382	7.353909858388	7.19573635759703	6.68845370979252
3-Hydroxyaminophenol	7.39485079548466	7.37228382634117	7.41927144464623	5.11169172393507
Double-stranded DNA	5.14325326476335	4.78866285918201	6.58292681205736	2.67189083360945
beta-D-Xyloside	2.46082007835744	2.00312994856647	3.57795082397933	0.498217798201679
Xanthotoxol	2.92728851057285	2.76495741350274	3.89916368297707	2.1614300384533
3-Hydroxy-2-methylpropanoyl-CoA	5.64604718162303	5.63553683400952	3.96480318700399	7.17115423099602
Eriocitrin	5.88409733739751	6.1690374019982	5.29878991673613	6.22141596059385
Cadmium chloride	5.69923591052628	6.27994635587546	7.37820122825392	5.99737539883311
Zeatin	7.50541896683726	6.96013727531904	10.010448065358	6.26487217982376
UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine	4.95204351320963	4.86711368131897	5.81304594097381	4.1167000581723
5-Oxo-1,2-campholide	2.86135758102925	3.408212928565	2.99283382571135	3.88757369643642
Macarpine	7.42052029063184	7.49337346772959	7.62511919845262	8.17629944579055
Estramustine phosphate sodium	3.24722453235471	2.87003905827862	3.35016020038511	2.29597707285759
2-Oxohept-3-enedioate	5.23960277584711	5.81677482656406	5.29371238528843	5.97953852787552
Chrysophanol 8-O-beta-D-glucoside	6.07640081052142	6.00255097897836	6.1931785382046	7.98292323354902
Ephedrine	4.7368397547608	5.05879926690176	3.42449737617334	4.78282286326732
5'-Oxoinosine	5.81446841204142	5.85973805675795	5.86721653725803	6.93229009787772
Xanthoaphin	4.93267483673576	4.85015184593679	4.42349481527212	5.995473610772
Ferricytochrome c-553	2.745287687723	3.18976931851623	4.06916626015985	2.08764676008494
16,17-Didehydropregnenolone	3.68758973463477	2.70002207767269	3.2535026479561	2.86566483357684
Brazilin	3.64524932501652	3.25146510828199	2.65061721639676	3.45764605064581
Cetyltrimethylammonium bromide	6.44108942628354	5.79873738187558	4.98878909190282	6.80241154507176
Choloyl-CoA	7.30663472551925	7.04330035709603	9.34307863578081	7.66907077306618
N-Acyl-D-glutamate	1.40471559352886	1.72678180425915	-1.19240149083266	1.04022899622075
alpha-D-Galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	2.19699013908955	2.55762509566838	3.97078999410614	5.45152813648711
2,3-Dehydro-gibberellin A9	5.32509414967283	4.82710206069409	7.14677078270632	3.00418539974585
Biphenyl-2,3-diol	6.9614744551928	7.70169020208494	6.09841285314942	7.57878866381019
Disulfiram	3.61572023223649	3.75610799483086	6.47704381794947	4.42476375287322
(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate	4.99301154410636	5.02710186090927	6.1293896442915	3.93462120773788
4-Methylene-L-glutamate	5.3431605270097	4.93003320258704	7.08068820018059	5.16808449619932
L-Arginine phosphate	1.96725338357861	1.86044190178212	1.29324399098112	0.248627610953579
Cyanidin-3-rhamnoglucoside chloride	6.25828238315894	6.79748784766872	4.59337439721891	8.51754743076336
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane	1.64361192731278	1.26955886017209	2.585622672405	1.39483310778073
2-Octaprenyl-6-methoxyphenol	7.3595622973115	7.51723119006982	8.5218178436425	7.93387484739255
Etidronic acid	7.23530907577921	7.49212488571541	7.2034321418402	6.37019000518451
alpha-D-Ribose 1-phosphate	2.52452811708607	2.98092376256899	1.8585849008753	3.56594130862468
4-Hydroxyphenylethanol	2.53967091833779	2.66816800310866	2.56934569239029	3.05150185843761
beta-L-Rhamnose	6.19558183573804	5.91703396142288	7.77216907436039	6.34457090289722
Stipitatonate	5.59772881708345	5.18759366357538	6.31922017465998	4.71620426648672
Imipramine hydrochloride	4.77972125609952	4.51315095941796	4.32824001079794	4.90015489554847
NA	3.38464996196239	2.96107600902543	2.62318020610735	1.56878401216648
Tetramethylrosamine	5.22907834522766	5.54958697754346	4.4934338934605	5.80412373765702
Isosorbide mononitrate	4.64095987930089	4.79148704365848	3.7566237596835	6.74314682569772
Aldosterone	5.1096898097763	5.52465000052436	6.12573106520677	6.4369615664451
L-4-Hydroxyphenylglycine	7.59827967051083	7.38534857537712	6.79711823767922	7.02336013978997
Acetylagmatine	4.13087758498143	4.05265932318745	3.15415336429193	3.97577416066224
1,2,4-Trichlorobenzene	3.38215396849258	3.61672383628146	3.08743520000654	3.89002726592949
Calcium chloride anhydrous	3.95529706725597	4.02288671461392	3.16437239416707	2.98765041237551
L-threo-3-Phenylserine	4.42456852616916	4.32968275065643	3.74055506285585	4.0023378980695
ADPribose 2'-phosphate	3.71357349887299	3.51097285963433	4.0331259070104	3.72739432315473
Cefuroxime	5.6856374428593	5.85218401507559	6.09907341647362	5.17986532984008
3-Fluorobenzoyl-CoA	7.89621127197227	8.55499670692781	6.90175357442341	8.75546694345663
1-(1-Alkenyl)-sn-glycero-3-phosphocholine	7.70741332950181	7.81216530068169	8.37799427495147	8.02791858206393
N-(Carboxymethyl)-D-alanine	5.94955778364506	4.8400692216148	7.54937266922716	4.71378996718817
Vancomycin	4.50215019666803	4.06924180494072	5.54392804160413	4.0136998761246
10-Deoxysarpagine	2.11263211096226	2.06894110193752	2.59051990435675	3.68136534393132
6-Methoxyluteolin 7-rhamnoside	3.03264815175398	3.36183715881389	2.28843748574383	1.94417112821031
3,4-Dichloroaniline	2.61339759425252	3.0331532418362	4.45613783180113	3.60611481403915
2-Mercaptobenzothiazole	4.87902417428487	4.93697798215866	6.30958863750647	4.96904037072545
L-5-Carboxymethylhydantoin	8.90004509027722	9.27035143654956	9.18436099969845	8.27568481288303
Carpropamid	2.20023574788742	2.36161069734323	2.55728210659528	3.34589242535662
4-Acetamidobutanoyl-CoA	2.63783623347738	2.48984722057398	2.94784698517477	2.05420258785682
NA	4.51474837558046	4.19069498069098	5.04283544495596	5.07020440049258
Folinic acid	4.25563723633293	3.64950398709876	3.83398624778703	5.46129475957449
Nucleoside 2'-phosphate	3.8788733381111	4.27496098047355	3.30919181407754	3.87807479898718
Farnesoyl-CoA	2.99200782405194	3.42682126815283	3.40228926259836	4.2122120406421
Monolysocardiolipin	6.76782574280399	6.25174975433899	7.9690296618038	7.32152616884394
Alangimarckine	5.38707990669571	5.52305239964955	3.81201933445564	4.32114648462468
Pregnanolone	1.95218964740912	1.53002453367837	2.01051121393573	2.95731494142085
Dihydrosanguinarine	4.40975396513272	3.49391715338179	3.85928022831642	4.32523681743379
L-Cysteine	5.22300047650941	5.53697558805167	3.0159394892844	5.37971589527033
S-(Hydroxymethyl)glutathione	6.62113104780408	6.89401385920342	9.09755571504791	6.80360620801329
Thujopsene	2.08698681143532	1.57407222047198	2.68545608588006	-0.176119653319892
Sphinganine	8.41562957059927	7.53936257712313	8.78842155164876	8.73453644030548
Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)	1.7848410565324	1.52618450969813	3.15831180842471	1.67933889026124
D-Proline	4.93667030767367	4.41479623982033	2.7745479224593	4.29152784176023
Cytochrome c1	3.28192024699915	3.11609562827345	3.18640539376986	1.7515591951945
Panose	3.37102056206385	2.60594560294829	2.79707556255507	2.37089061033209
(2E)-Octadecenoyl-CoA	3.55221860745619	4.59474012239434	1.21220152602018	5.06280586796571
Psoralen	3.81833180545191	3.78586364014448	5.92959734100608	3.48989736596404
Taurodeoxycholate	3.7516564792866	3.40012642553268	5.34448419348135	2.39028525304086
Sinapoyl malate	3.4038708913884	3.23906989784269	3.81374839925279	4.45163290757811
Isovitexin	2.46962994237848	2.6518014544452	1.53491144665476	-0.543870188988525
3-(O-Geranylgeranyl)-sn-glycerol 1-phosphate	4.71911960894549	5.03916516757308	4.27091187602971	3.34185650971379
2-(alpha-D-Glucosyl)-sn-glycerol	0.928364106611204	1.19425668336599	2.73748687832857	1.83191893669418
N-Acetylneuraminyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide	6.71279213687071	7.14284379818776	6.22568746162567	9.58679207265054
Adenylylselenate	4.00527542012105	4.11896806735957	4.14241264012854	5.06119004753977
(3R)-3-Hydroxyacyl-CoA	2.82456377632804	3.42466547348959	2.73289932492408	5.06341386195606
Pergolide	3.53983039312278	3.63611049017119	4.2467601194887	2.91472275023592
N,N'-Diacetylchitobiosyldiphosphodolichol	1.75056967664819	2.12903535997749	0.521298796868284	0.0460584546899252
Flavone	1.46927674039431	1.22652519142713	1.27055644489822	1.42003244926984
L-Glutamyl-tRNA(Glu)	6.03090802771663	6.19293274366581	6.61782937080781	6.05000492220574
Secondary alcohol	4.44440219065844	5.16282092765621	3.16792516309264	4.71103801380842
(R)-3-Amino-2-methylpropanoate	3.43366962704696	3.962512072737	3.04447263881175	4.92860238353832
3-(ADP)-2-phosphoglycerate	9.12146095551759	9.15608769527136	8.92735891475224	8.54524877971931
10-Deacetyl-2-debenzoylbaccatin III	5.6789117983699	4.82618112240417	5.31603781307176	4.46956214904224
3-Hydroxykynurenine	7.13277377083558	6.87320325388737	10.2224048092877	5.96364112559921
4-Nitrophenol	7.5096077769758	7.53721546453309	7.00370334081384	7.27491900880584
4-Methylmuconolactone	4.42749246679139	4.63394716691659	4.7786942204389	4.27681968690912
Paraformaldehyde	4.33796885581643	4.53207102226552	5.81814917737142	4.19425711852567
CO	6.24476666641902	5.99254330051231	5.35558412919264	5.01297042165407
1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate	8.83591788049149	9.18937649807478	8.10792903981504	9.02263774138567
3-Methoxyanthranilate	6.9484544665214	7.26702676047757	7.7469394553054	5.46085726441294
Diphenyl carbonate	7.66758051972905	7.68386595776967	8.97911968936075	5.99868049771339
Hydroquinone	5.54559236984716	4.77501655327258	5.37734947031287	3.31891871949953
N,N-Dimethylaniline N-oxide	8.92984474995942	9.30517971812207	10.6162145825982	10.660780392343
5-(2-Hydroxyethyl)-4-methylthiazole	2.33244769731911	3.00435299880747	0.495077361984937	2.10665499298721
Heparosan-N-sulfate D-glucuronate	5.08798291617324	5.14290037247614	4.74087172521535	3.85554381386577
Streptidine 6-phosphate	4.17123877000342	4.1364835391013	3.43151434305709	3.75338759624899
Methylphenidate	6.56958526161765	7.26263937563285	6.56720979900642	7.43499446276841
(R)-10-Hydroxystearate	4.94623939578852	4.60205385782786	4.82902871453657	5.84232546891541
L-Galactono-1,4-lactone	5.7884583163899	5.5901935930409	5.20163272861619	5.31271198335187
Arbutin 6-phosphate	7.83469451811569	7.92474265426337	8.92923876355025	7.1589928984099
Gibberellin A44	5.0663520955243	4.78992586092166	5.0053501766935	5.34634342917202
Selegiline	2.93922095209039	2.707526580052	3.43490947799513	2.69236326112501
Dantrolene	6.87288543767502	6.35050978812547	6.50965243118463	6.13676211019915
Apraclonidine	3.11622968018447	2.59506888124896	2.51944685086687	1.75575465577087
3-Methoxy-4-hydroxyphenylacetaldehyde	2.55453409272833	2.48380883257733	2.08097803959275	3.51458156535814
(+)-Syringaresinol	3.86166563992892	3.66336286402999	2.67294399773468	3.62259802410034
Dibenzo-18-crown-6	3.08291956946094	3.77560023491035	3.30947192359774	4.03427089146006
3-Hydroxy-2-methyl-1H-quinolin-4-one	6.66336441632034	6.98077692362342	7.70867859431749	6.53497068343069
Testosterone	4.13269512463294	3.76409303248626	2.84573564791943	3.10082110415743
2-Oxo acid	4.34521060695809	4.78616688795987	4.2038974635139	4.92410834222703
2,3,2'3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate	6.30170401778792	6.56023775447505	5.1348999296047	5.90912339969489
Thymidine	1.64863836432697	2.41004979162489	1.49758074903147	2.63882960059012
3-(2,3-Dihydroxyphenyl)propanoate	5.81487559176871	5.58901993483896	5.96292867922691	7.0184235737556
Methanol	5.4495042204442	5.49554729832229	6.70015849447263	5.49649137223989
Lactulose	5.0229240669407	5.51395791213416	6.20851656395983	5.65958195516239
3-Oxobutanamide	7.27317058522809	6.55025232459724	7.93525552701746	6.50432444901233
6-Hydroxynicotinate	8.10199608454702	8.08837374111587	6.21823990792568	6.41896915543315
Atorvastatin	6.76616666751918	6.6445774332436	4.86365793862949	7.20519223419788
Tungsten	7.75742556073207	7.91906929460709	8.19701916010361	6.64804630133261
beta-Ionone	7.68464731419646	7.42839851955014	9.39172645368016	6.8430330033685
3'-AMP	3.48691568326522	3.73364136155321	4.29628929295905	4.13923034122834
Quercetin 3,4'-bissulfate	4.40186612075118	4.48099775694858	3.97937312926288	6.94841674928692
4-Hydroxy-2,2',3',4',6'-pentachlorobiphenyl	7.00582720959256	6.74377941095958	6.92044982514838	5.73757252476386
4-Hydroxybutanoic acid	6.13618518103971	6.42632486881556	6.18419457208652	5.77379977852458
Hydroxyurea	4.37767764412918	3.79170542627147	4.57798282086525	3.17747959126427
cis-trans-Nepetalactol	6.44415249707597	6.04198728522853	6.67754374199152	6.35393410914277
5-Valerolactone	3.8111085743422	4.14975760784476	3.13872816467264	4.00972710365065
Hippurate	3.25421022691471	3.42951962363643	3.0481163111409	2.50798307656598
Questin	4.267734492874	4.20160907979257	3.16326791671638	5.55442483809092
5-Hydroxythiophene-2-carbonyl-CoA	6.01726663369548	6.27157550285319	6.8953092973981	6.3997657955255
Tritriacontane-16,18-dione	4.74662666133691	4.67110924708044	4.68104761748424	5.5682051859825
Acetyl phosphate	6.36107745954462	6.03709061096372	5.31029282240201	5.99744630246801
2-Hydroxymuconate	5.55556057127692	5.65404780752148	5.78841130769745	3.78033455000655
(4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone	4.42403406709431	4.53983843431834	3.67003522309471	4.01893289359154
Emedastine	3.75951857212686	3.57720444831131	4.63410300644833	3.75049831555403
Loperamide	5.45562696651655	5.81661528557756	6.65860109718571	7.98526423672146
Pancuronium	4.11344093505229	4.02640006907009	5.07748257906805	5.12168979635712
N-Formylmethionine	1.65096261213624	1.96945910365513	4.35318040566394	4.01360170486208
NA	6.33785465961873	6.07080833511395	7.10633204666718	6.56572819683524
Delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-3'-O-beta-glucoside	4.84172774806973	5.0717773303849	4.79386528676862	5.35342184020414
Cutin	3.91215054189812	4.39721739819234	3.57362898055397	4.80830813838696
2,5-Dioxopiperazine	5.01935288276604	5.0673784659187	5.35386918939245	4.0678220531158
4-Oxoglutaramate	4.07172116147062	4.1964452246129	7.34906830702584	5.11319667087317
NA	7.25259914468547	6.68224426997598	6.73187917640425	7.22002709289405
Cyclohexylamine	4.05792445939085	3.83766276836235	6.15176306770952	2.34966778733673
delta-1-Pyrroline-5-carboxylate	5.87484340128389	5.81291535881117	6.33139427565481	5.2152921431268
Benzocaine	5.84551354489371	6.48398432705303	6.24289431976698	7.11361356746146
Erythritol	4.9776064123424	4.92279193817095	5.09167355229445	4.36567768004527
3-(3,4-Dihydroxypyridin-1-yl)-L-alanine	7.63582657002338	8.38104961537804	8.95791053469317	7.35707612451902
Acetohexamide	3.03448414610565	2.45890717297198	1.7967782325649	1.65271511926148
Equilin	7.42651520501873	7.79633421899915	7.78016339311894	7.43924506578481
Sodium bicarbonate	4.74272066506425	5.26831922197286	2.68891155713331	4.78293845469249
Vitamin B12	5.83064448986528	5.54893346058031	5.62484519338211	5.0508580602048
Choline phosphate	1.1363137985477	1.36019256859797	0.129221083436183	2.04668546743775
D-Galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide	1.2836684319496	0.795055063083534	0.326664596748148	0.0053369780083814
N-Amidino-L-aspartate	8.32271685839929	8.80179940598317	7.48071580649581	7.44796733482981
Pentachlorophenol	5.55667517877403	4.94494061796934	5.26994377812513	4.92269054572361
Dobutamine	6.00388865261588	5.80423995422667	6.32797415205831	7.01075202753967
3-Methylbutanoic acid	6.27081632810498	6.13733681363551	6.34478576258882	5.19707464727505
Antheraxanthin	5.62593492840882	5.36145270341966	5.94709544993045	4.46460454174307
Monoamide of dicarboxylate	2.15784779599547	1.67415579948725	1.91723184880346	2.23673427059873
(S)-Propane-1,2-diol	4.46857695323324	4.15347804156694	1.93367090858217	3.85179313581931
N-Acetylmuramoyl-Ala	5.64702474574963	5.7569170957113	3.8860184306641	6.20293801230814
D-Aspartate	7.76705028013607	8.08256491119731	6.94104746446131	8.81617169447278
Acetoin	2.18876322330518	1.9360104765647	2.41859604522985	1.28206029785292
Thiodiacetic acid	0.0982509083101331	0.173407237585766	-0.853916889326093	-0.156870153502274
(S)-Cheilanthifoline	2.58844115193371	2.33217916223462	3.41563094788933	2.6004952502995
Copper	2.3292960495366	3.33570091505511	2.60753294487998	4.98569296308959
Daphnetoxin	7.09594305845448	7.16826279754077	7.94589152709803	6.3825310199994
alpha-D-Galactosyl-diphosphoundecaprenol	3.80090362662467	3.27270436261319	1.85706796226353	4.21683996411383
L-Isoleucine	1.77837398708677	2.14766626511543	2.44125280311859	2.55451561366562
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate	5.3885006950921	5.61377300638249	6.04342121003165	5.82511493450851
Piperonal	5.95185776223925	5.72209801989059	6.59475795081037	6.36308923287199
Ticlopidine	4.94457944603048	4.69722072130343	4.54109806013614	4.62466973749713
2-Amino-4-chloro-4-pentenoic acid	6.9866002451507	6.25061802677147	5.84473446687423	5.00927697629835
o-Methoxyphenol	6.68018230838509	6.46214059638329	5.59195129035527	7.52256380218169
Phorbol	3.59011630694565	3.76197030246053	6.3658111615338	3.55822896432023
Maleic acid	5.4065955588313	5.84700929182036	4.76065485121792	4.97585031005518
Tabersonine	3.21695364279458	3.62772902201154	4.14088510585548	5.71712872834826
Heptachlor	8.2208807711568	7.93634029060794	8.29421502185007	6.42583717402623
D-Alanyl-D-alanine	3.62641502784806	3.40825091058053	4.75312654585215	2.73320688716877
Etorphine	6.83136985801064	6.32158885922175	7.03940400058812	5.28681972563256
GDP-mannose	4.70768204389198	4.77031599627512	3.85604693943662	4.68877232761689
(-)-Citronellol	3.4672793312652	2.7232146431194	3.22490564395761	3.89906423168673
Fluvoxamine	4.92336959029512	4.81579299763205	5.03694554061571	4.49038576628534
Digallate	6.10207672028859	5.67295264100165	6.53424855509681	6.18913384310624
Rubixanthin	4.56916375780068	3.85553312561495	2.85323909977487	2.23633846789827
Levuglandin D2	5.4148944840383	6.00681769250428	6.57626102753336	7.36064662307784
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine	4.51673702451573	4.16443388077237	4.22173957462625	2.84445781428177
GM4	6.08049269637835	5.58345372726937	6.68290635970638	5.76752705529595
Ampicillin	9.56941748786554	9.03184123482505	7.93260151715197	9.99043426634884
Propenoyl-CoA	6.54101758736427	6.43176239095791	6.14206367018081	6.21713899428052
N-Acetylimidazole	4.56296016265574	3.93302911700522	6.17907995321929	5.72478464066421
Leucocyanidin	3.89597222829451	4.07542121491627	3.35376694145073	3.31283065920159
Prunetin	7.57673717876954	8.87591822789991	8.67840903016705	8.21633592976139
3alpha-Hydroxyglycyrrhetinate	6.19674599027067	6.0554644350521	6.04493876552162	3.98167761734784
(+)-Bisdechlorogeodin	5.63371856202735	6.21924931440798	6.75661531110347	4.579817306975
1-Hexadecanol	3.8849111511943	3.31234533114397	4.71961719188425	2.36619788078729
Amantadine	8.72504117710841	8.69009204996084	8.78286667882495	10.7846414993341
Cellotriose	5.68056802906514	5.71132756721731	4.62479101242813	4.92985739490759
Morpholine	3.9316453631524	3.75306990616801	4.35285732893455	2.96026849797845
Sphingosyl-phosphocholine	2.8484734505581	2.6920156085797	-0.139824352124331	4.11027513931742
5'-Phosphoribosyl-N-formylglycinamide	7.03111483110879	7.40508343110786	7.67904487536641	5.91130738784515
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide	6.10517128918874	5.9120029747921	6.0262619352755	5.20740131462488
Neomycin	8.62909187626324	8.51118949316952	8.05687859943748	9.3060062841455
NH4OH	7.25732314702683	7.15796960171008	7.97373318240463	6.11924654159384
1,1,1,2-Tetrachloroethane	2.17548995060933	1.74030956928988	3.27432554078525	3.14417982904474
Fe(CN)3	6.55255904693712	6.60235692079786	6.25037946648461	7.66967144715175
(1E)-4-Oxobut-1-ene-1,2,4-tricarboxylate	3.19161294941705	2.71217658899703	2.07242125476686	1.44325706907406
dTDP-3-amino-3,4,6-trideoxy-D-glucose	5.30338888022103	5.29331673416005	5.38328880200652	6.46659330187644
2,4-Dichlorophenol	4.04959646843034	4.17468349970371	3.64843340222706	4.67479016003452
Metalaxyl	4.82636609384558	5.15733604232557	5.26116941929784	3.38178250489057
Bromodichloromethane	5.56542998424406	6.15507651477269	5.25952334642255	7.09846823573801
Lanosterol	6.74995891789646	6.68983580295481	7.74701633402822	6.01759524502319
(R)-1-Aminopropan-2-ol	5.97027481435278	5.47332732224763	5.99606344794444	5.42038882335194
7-Aminocephalosporanic acid	4.31807595577143	4.23176895126073	3.95697854476762	2.69818078065957
22alpha-Hydroxy-5alpha-campestan-3-one	3.8203922132351	3.34229049353596	3.54945471790366	2.77006762864239
Cyclohex-1-ene-1-carboxyl-CoA	5.91558848822306	5.89928142901061	5.71106155895372	6.98906869276284
Amiodarone	8.2926323707598	7.47775784464236	7.29930321887479	6.09450030252081
2-Aryl-2-methylmalonate	7.62340772931942	7.15414582906731	9.49954973663122	7.48796779528672
Cob(I)alamin	5.35169456543282	4.96805090335967	4.47790694718467	5.94020264927761
(1-Hydroxycyclohexan-1-yl)acetyl-CoA	3.59939661904589	3.31819361245705	3.52688396454174	3.34144111591235
4-(L-gamma-Glutamylamino)butanoate	6.74813619913416	7.69171459378221	6.15311244107486	6.45295554976012
dUTP	3.41804009831533	3.68886914315186	2.7373067766887	4.8703630210012
Gentamicin C	6.10503352993721	5.64124180320967	5.59349586379682	6.82496308414388
S-Formylglutathione	5.66105840006135	5.41178488027611	5.29552017812162	3.61379792276339
Phaseic acid	3.36524220443303	3.13123305674198	2.44368792036753	3.58975911844944
4,8-Dihydroxyquinoline	2.82075890189277	2.28850951882054	2.25007521590709	1.43195019040464
Dezocine	4.11972837062831	3.92813931354109	3.75144752494846	4.52400472233209
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine	4.63354966927057	5.90392234152919	3.60000421343273	5.57256987043482
4-Fluoroaniline	7.8751664868508	7.69372704459637	7.50496001518635	7.16528645449971
1,2,4-Trimethylbenzene	5.23075645076995	5.2073363524472	4.45538599923069	6.28377309966861
1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide	4.55347441374248	4.51959956019586	5.02980277382762	4.18724919815771
Cob(II)yrinate a,c diamide	3.29410810671786	3.56279541712912	3.036514990013	3.52765945302562
Spiromesifen	7.1856206315288	6.53955056532781	6.67022944483642	6.57688208237839
Phorbol 12-tiglate 13-decanoate	5.36246279399751	5.5595923260331	3.58412721765207	4.29758498939623
1-O-Octadecyl-sn-glycerol	3.70386102640924	3.48581311163756	4.09091648919529	4.65323158417893
Estradiol-17beta	5.60548245172068	5.52171684829565	4.10232829898336	4.91106758107661
N-Methyl-(R,S)-tetrahydrobenzylisoquinoline	3.14320367362688	2.85103780485437	3.04370649985878	2.81508642333744
1,2-Octanediol	4.11825725645755	4.43458752207684	3.40402382127536	4.16140369509569
Abacavir	4.25503642257008	3.4673639250731	4.49177683741937	1.54546849771222
Antimony potassium tartrate	3.36460380147071	3.77057324531176	3.43185731912134	4.16775416107398
Mithramycin	3.84591517852072	3.86164774161901	3.5970337933019	4.30405768704826
NA	7.02818373467801	7.37057468629659	5.68223195807381	4.96193640658267
Venlafaxine	5.13221093586506	5.64713555149457	3.53924419013578	5.05373775130017
Dopamine 3-O-sulfate	1.13985676287343	1.11061357472455	1.29173138809742	0.225875477255943
cis-3-Hydroxy-L-proline	3.55977636411012	4.02515301973052	2.92839681812248	3.8858605872875
Cloxacillin	5.6999188081918	6.11806121316082	6.32516872946678	5.24705936516992
L-Arabinono-1,4-lactone	5.87931063500008	6.11218776647523	8.38336881427354	4.39450800649126
Bracteatin	2.00466726329037	1.53460327425916	1.04491862259435	1.51811344711809
3-Amino-3-(4-hydroxyphenyl)propanoate	5.09198950845595	5.53369910891108	4.59428506083595	4.0774682379826
Arsenic	3.67199455044832	4.13117158213127	3.70291882732006	4.67213155688837
2,7,11-Cembratrien-4,6-diol	4.29624448085009	4.83166756657027	4.67876616068455	5.77285454667452
beta-D-Fucoside	3.27789523701963	3.11719173552213	2.29815987244985	2.67682722284986
Porphobilinogen	6.29581014350166	6.55692385622722	5.27547518664886	6.55285070021993
2,3,5,6-Tetrachloro-4,4'-biphenyldiol	3.58154849499429	3.29648924478858	2.95466924470371	2.35345198639842
4-Hydroxy-2,6-dimethylaniline	4.20065759034667	4.35277288453893	5.58601562672089	5.02467927925127
2-Aminoethylphosphocholate	5.29324273932172	5.15395979642783	5.12226077134591	5.24123831452617
3-Hydroxy-1H-quinolin-4-one	9.26019848661328	9.11132174312941	9.40451048670073	9.1497099863505
Isocorypalmine	4.8245710925247	4.53363329117346	4.06346130546103	6.27722801866709
3-Deoxy-D-manno-octulosonyl-lipid IV(A)	2.06621061921252	2.42723010495601	1.14646713899983	-0.365636926472757
3,4,3',4'-Tetrachlorobiphenyl	6.3033229618518	5.45340682475422	6.69352086575176	4.94462943002543
12-OxoETE	6.75911327205308	6.6879834627277	6.26439077886844	6.12265746044951
Neopinone	6.91841140077339	7.65146146212068	6.20050639494978	8.23986017644969
Eicosanoyl-CoA	3.4860927744021	2.75865146279956	4.54554636168569	4.10348372750479
Alanopine	3.76710618182182	3.81945096398123	1.88215912558189	4.68724715457757
Abietate	3.34253863087265	3.29492717993008	4.00956777084651	3.07301977590061
gamma-Tocopherol	2.19483257427223	1.58819009125599	3.17395152777933	-3.01064352936696
Tetrahydropapaveroline	5.85222091198482	5.46539090961624	5.20870605636267	5.53467547032203
Phenylacetaldehyde	5.44975769874918	5.16401261418653	6.69052290030178	4.13629292818008
3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane	3.65085984729889	2.98444949726838	3.33571978529074	1.62986869624979
D-Fructose	7.62844941981631	7.50704939766669	8.3067522320594	8.024933954069
Flumethasone	4.34122244604191	4.10078672706991	5.48607449163814	4.00091922586981
Aminoimidazole ribotide	3.01251174184235	3.93585888222819	4.09456084869128	2.93567166440668
Formaldehyde	2.45798909018675	2.62307287682764	2.63945269582303	2.39730462124417
Vitamin D5	2.75675175202804	2.54515070981402	2.67349449418315	1.09186281721022
Daptomycin	5.61884229464934	4.74082667384171	3.94553698217763	5.14250467101957
Thiourea	2.60881334441867	2.40600162236914	2.99465990429487	2.52484124587018
Abscisate	7.90109480116973	7.72977323438795	6.45003765012255	7.18198906427584
2-Methoxy-estradiol-17beta 3-glucuronide	5.77355441981095	6.09688133219473	5.82150176107753	5.88147392130169
R (+)-Propanolol	7.03500121180892	7.15827304668206	6.60914098852958	7.31655642331932
(S)-Ureidoglycine	7.36780126431102	7.50212566192787	6.69673817215552	8.1859205068408
3,4-Dihydroxybenzoate	2.66287152645662	3.24107107586698	4.50722787142458	2.79736102342925
N-Acetyl-beta-D-glucosamine	4.00446497546744	3.98841572293321	4.59538786145212	4.50920988909183
S-Methyl-5-thio-D-ribulose 1-phosphate	4.2647216211805	3.97308155816715	4.90185077517577	5.42978948489971
Nonane-4,6-dione	4.50200074842769	4.10379962198977	4.84480841439174	3.3423910904864
D-erythro-3-Methylmalate	6.27271064999815	5.86057114124035	7.62722293588922	7.38091304939146
Cefpodoxime proxetil	6.99413144816314	6.26749245608777	8.07720213074668	5.56362799860131
Olanzapine	6.11158682659289	6.20697177408939	5.56631912553679	6.16642424272847
2-Formylglutarate	5.25661911797894	5.61168652515083	6.63310512233192	5.1710286141603
L-xylo-Hexulonolactone	4.91483626387987	4.81733815805073	5.24281651098438	4.14768863867687
Tamsulosin	2.61221624384912	2.78601393409354	1.33252782562798	1.67613509882929
Propafenone	4.80417780714904	5.52985428902926	4.50669754263844	5.27751747459522
6-(alpha-D-Glucosaminyl)-1-phosphatidyl-1D-myo-inositol	10.1468979348003	10.1172220934074	10.9725550299641	10.6930253217587
2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate	9.84270257708318	9.42619377482219	11.0540018887469	10.4185193164576
2-Carboxy-D-arabinitol	5.97677719385127	6.01782221785669	6.3711341807591	6.40717196794385
Cobalt ion	8.62253984840752	8.35991625032507	9.38218893186403	8.38720419869671
Piperacillin	5.86698418552303	6.19714170966947	6.86837505813301	6.68075278235119
Latia luciferin	5.95717405078301	5.71112818028617	5.61063900939335	4.83527403884897
(Z)-4-Hydroxyphenylacetaldehyde oxime	2.58646702052069	2.91048343795408	2.69588202188636	2.6267518421666
alpha-D-Mannosyl-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol	6.04810367903999	6.48135887193505	6.77480918487584	7.93839952704007
Maltose	5.74666316533602	6.40947402136091	3.62972727181308	5.45541427950724
Calcium hydroxide	5.47260362493416	4.78871495912728	4.09778679187462	5.42751571801124
2-Arachidonoylglycerol	2.00416698752418	1.72954988023771	2.15057292142528	0.982692949006405
N-Acetyl-beta-D-glucosaminyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->3)]-N-acetyl-alpha-D-galactosaminyl-R	5.68578918192423	6.52924652936272	4.60356852637566	6.22775641824926
10-Deoxymethymycin	2.73906240888973	2.71659955707001	2.22250256091491	1.37559162815522
Apigenin	3.9449498919792	4.36227909681343	2.95886038659632	3.12915322972471
Urethane	3.95888597301792	3.39267912451668	3.97448917274665	3.57792467650376
L-Xylulose	6.85234223302421	6.70818252149885	6.19676446542547	7.06865095832815
(R)-3,3-Dimethylmalate	8.46191868277769	8.54217308185218	8.04623803621806	8.09650283123684
Arachidonate	6.49635739772845	6.14352178723602	5.06144000169118	5.52777179274658
Gibberellin A14	4.26212175601024	4.48069571392632	3.13337527092208	4.45521720290277
Zafirlukast	4.52828553475624	4.61539086576732	4.38689174747691	4.86493859718302
Methylisoeugenol	6.80527949535675	7.34604222372479	7.93358088810014	8.24572922792153
Sulfoacetate	4.55293022397865	4.44293503139548	5.39502163448046	3.91749582237929
2-Succinylbenzoate	4.21971615245481	4.31892506203229	3.03663880906261	6.22526152928564
Butanoyl-CoA	2.73421266071599	2.16567704738399	2.85244327990055	2.19287979041563
N-Cyclopropylammelide	2.11270969304472	1.80081643183619	2.96861573669444	1.61568451536499
5,6alpha-Epoxy-5alpha-cholestane	6.36347361468282	7.13951468350507	8.53723913072657	5.86920762729638
Chlordecone	5.09847985703741	4.88101810975623	5.82316067358097	4.04601261998682
GDP-D-mannuronate	5.15933353100282	5.57534571312499	6.4809955808255	5.35513532614276
4-Imidazolone-5-acetate	4.76240362584568	4.98371739090329	4.01344937664212	5.3757865383535
Glycerol 2-phosphate	6.46779967485897	7.17446054937336	6.52652576573976	7.0256014824348
L-Rhamnonate	6.6933360226732	6.63491053704564	5.70518856405623	5.96851306232428
meso-2,6-Diaminoheptanedioate	2.56630046770597	1.83103941150734	2.44854479604873	2.79265828346355
4-Sulfobenzaldehyde	4.78555556420414	4.69393165472026	5.49946560381546	5.29374867791939
Sucrose	3.63880399249065	3.71455142568481	4.01804462100029	4.75579602972583
Ethidium bromide	5.98577513229715	5.66091861068315	6.10731611525982	5.66964949413405
Dicumarol	7.492796262141	7.49872014544496	7.2066604819757	7.69172006434943
Benzthiazide	7.56368681376347	7.84873409922235	8.62204950914666	7.23525352946851
Precorrin 2	2.27183285236864	2.44268564525977	1.7510776228073	2.74055753115498
p-Cymene	4.93446622581132	4.34671155249887	4.52946052020115	4.15136471960177
Cyanidin 3,5,3'-tri-O-glucoside	2.78106120136503	3.05508557099539	3.28231833574943	1.44518704848532
1-Acylglycerol	7.04277536127455	6.73242921687264	5.97333765812446	7.00355924215604
Tolrestat	5.81098993023925	5.71540210712246	5.32103932607284	5.85133007266347
3',4',7-Trihydroxyisoflavone	3.91586339348958	4.47690482306279	3.85373802390598	3.76056272118817
NA	7.77581185336641	7.35506162256336	7.72220988146369	7.84998949194429
Decanoic acid	2.46089703271909	2.57585423188554	0.835243929446519	3.05156962496893
2'''-N-Acetyl-6'''-deamino-6'''-hydroxyneomycin C	6.83610664612702	7.14545737134203	5.93783544619283	5.64089067735488
Progesterone	3.61128887777988	2.796887871171	3.7315354205012	3.76568465824786
(E)-2-Methylpropanal oxime	8.45273697935482	8.1413786383672	8.16460816411331	9.40304204207365
Tetrahydrozoline	6.83648874541025	6.55998617745904	7.08560213796469	5.43130174545344
2'-Hydroxyformononetin	2.89240995753021	3.25337094275032	3.72151701088028	3.73077037939806
Dehydrovomifoliol	4.97854824925529	5.15451663483286	4.45322713037013	5.19873381959428
Methylimidazole acetaldehyde	6.37874169706615	6.40398764901472	6.16796987994948	5.88197794722605
Phorbol 12,13-dibutanoate	5.68268794918522	5.30299397766324	6.21456904721862	4.05885075965183
(S)-5-Amino-3-oxohexanoic acid	6.86399185507702	7.30411267072251	6.15790821157185	8.59113696541805
2-Methylbutanal	3.33311487336395	3.03484052544832	5.58410771236646	4.16436683864688
Rubidium hydroxide	5.68692520362989	5.91822979872055	6.26479648489962	4.36678725207925
GDP-4-dehydro-6-deoxy-L-mannose	5.03218522381085	4.88399509503917	4.57550045013935	4.43409173859876
1,4-Dihydroxy-6-naphthoate	4.08345589224486	3.5746296801489	3.09423765229927	3.2050952138225
Pelargonidin 3-O-glucoside	9.36169383126066	9.25812485296156	9.06214685172725	10.0702537955064
Glutathione	3.34616748530872	3.45739839588314	6.88749469470042	4.25527352952109
D-Xylonolactone	5.17851431994947	5.1077156691714	5.9380891301273	6.69722918843902
Diethyl 2-methyl-3-oxosuccinate	4.68413778564138	4.98015154013636	3.96738216655331	3.28996045978404
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-dienoate	5.97009127602603	5.40430402309865	5.79825249124132	3.58912660959319
2-Deoxy-D-glucose 6-phosphate	1.45002385575278	1.78788338492269	1.54693698616755	0.816642239734471
2-O-Caffeoylglucarate	6.48320357413409	6.00224985227322	4.90227319802112	6.13680171898939
1F-beta-D-Fructosylsucrose	4.11256562822598	4.11176538262702	3.46160099993175	4.75576004583774
Fumarate	5.22768084469558	4.62898589951729	6.09065239368791	4.6719609250783
4,5-cis-Dihydroxy-1,2-dithiacyclohexane	6.65368494197873	6.19031399462151	5.47490294483112	5.93846055173108
Bilirubin	4.47759335803007	5.19975108422478	3.94916474457129	5.61060212626201
Sirohydrochlorin	3.50989478759952	3.59858309056086	3.29552760378102	5.26777154034273
5-L-Glutamyl amino acid	7.52647059546769	7.08294922582625	6.81296320583945	6.00830066574145
16alpha-Hydroxydehydroepiandrosterone	3.25353844020151	3.25391159205647	3.12947865413984	1.8327673839734
1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose	6.58387865602558	6.62336708666281	7.610987987974	6.7429825070481
Colchicine	4.20266630745068	4.14870475609278	4.04164320184997	4.65740993858856
Lilac aldehyde	7.50586992480484	7.86008239772741	7.03862834123351	7.6081693834467
Oxaloglutarate	3.96659951556232	3.52245343776956	4.26740421956255	4.82881704592796
Testosterone cypionate	5.3739904657565	5.7366860282794	4.33505731899787	6.6931089552639
Octanoic acid	3.35772451571121	3.52139715988025	3.51863236021751	4.02161877594761
Cyanopyrazine	2.01260912763676	2.35389956753332	1.22901689011213	1.11288215649103
Monocarboxylic acid amide	6.71956645868083	6.26697962796889	5.27636382940506	6.46280441019271
Chaulmoogric acid	6.96678975950231	6.84121446633958	7.06181582060763	7.94437798202947
Chenodeoxycholate	6.01525025198328	6.12992577594418	5.12473513857173	7.93579986369747
Bifenazate	8.22167973096688	8.51838837457804	8.18465858102618	8.67042103576778
1D-myo-Inositol 1,3,4,6-tetrakisphosphate	3.96156918644227	3.86671682893079	4.38158278038247	4.11069248874525
5-Amino-4-chloro-2-(5-hydroxymuconoyl)-3(2H)-pyridazinone	5.21868275144431	5.07733556596116	6.38635965692183	6.30252668339035
6-Methylaminopurine	1.0765820782389	1.67153535337072	0.851753053929074	1.05654998412907
3-Deoxy-D-manno-octulosonate	2.88093319679874	3.07197518199438	3.43795771505082	3.1426833608268
Oxaloacetate 4-methyl ester	1.08371363754288	2.08335348701326	2.19143330112066	2.30917054343122
Actinodaphnine	5.03478093276128	4.97044139616926	6.14269673876213	3.56240539937287
Carbofuran	8.12335758056919	7.51076952208072	7.26740608750285	7.61358283119094
Deacetylvindoline	4.57231253875927	4.64903351935462	4.9669949004043	5.01868254603321
L-Methionine (R)-S-oxide	4.92952453817625	4.46779108942101	5.7096389433058	5.26923952662754
L-Arabinose	4.90750705657994	4.40520685304969	4.17859152087935	5.30437063219184
2,3,6-Trihydroxypyridine	3.52785237965396	3.54471264412879	4.00320585393209	1.87537330714417
10-Hydroxydihydrosanguinarine	5.57483900709172	5.90948210516841	4.47754205285704	5.80726340152492
Sirolimus	7.83143068563601	8.01954053099368	8.0972341815086	8.96249839288377
Phosphatidylinositol phosphate	5.86473014983042	6.29842974935225	7.2228626157902	5.77422314650425
Dehydroalanine	8.08066360915765	7.64710366798161	9.08793288388992	7.65393802259016
3-Chloro-L-alanine	1.57645951825161	1.65804459772444	2.78231937715169	2.07360677722297
Chlorohydroquinone	5.38754688697073	6.03838937099944	5.63598545260353	6.05895732034632
N-Methylethanolamine phosphate	5.12592733921051	5.08303084864738	4.62253351367369	7.07838828612848
Precorrin 6X	8.34461747048236	7.64003942264866	8.45349574874795	7.46851294685282
Grayanotoxin I	6.77666893280678	6.75103980320979	8.10375392101765	6.54968267929286
3-Hydroxyanthranilate	5.59298774629183	6.47449561384219	5.32555014940698	4.89632120071852
Malate	3.51822081443344	3.5539953423044	4.08051485786327	3.75459455962185
Imidazolone	7.09292863918174	7.25507748899645	7.39861574390028	6.23861560581062
Isonicotinic acid	5.44479622090271	5.72504559098105	5.74318540753409	6.51901736518916
1-O,2-O,6-O-Trigalloyl-beta-D-glucose	3.80247718251463	3.00003259673825	3.80502451909208	2.7362348932618
Ferrileghemoglobin	2.69670904272225	2.53136664057228	5.30352680146724	2.59509869120255
N-Acetylgalactosamine	5.28872032569752	5.90526195434426	7.128763921396	7.14846938845114
Dihydrokaempferol	3.90521303625084	3.92070571342958	4.05533441656026	4.46526977752974
Petromyzonol 24-sulfate	-0.00485259653512848	-0.270273961069205	-1.12201233523828	-0.771983813780242
Ketamine	4.41309229217468	4.93092201685862	2.88840539262031	5.14834124626895
Dihydrofolate	5.08017257688693	4.83277076218039	3.63760313402473	4.26211073150109
Bepridil	5.26811371677978	5.29355894768574	6.4864797174042	5.71452279727447
Tetracosanoic acid	2.15739664850591	2.17028837136326	2.04318412836044	1.65592927328384
Propane-1,3-diol	2.19135437110513	1.90087151551585	0.468654449511215	1.07533046187485
n-Hexane	3.59548858582702	3.61938738395311	3.08903008886767	4.02605781611032
3-Methyl-2-oxobutanoic acid	5.95179665580974	5.41970242786407	5.04955242897829	4.99488295094907
5-Aminopentanoate	4.5481084231853	4.65019613727625	5.33152755458879	3.41978586896797
UDP-N-acetylmuramate	4.88546237339251	4.55790097928519	3.33716141646889	7.21234156146667
Wortmannin	4.82410674116474	5.04571242789185	5.46094531023573	5.37405124021189
4-Chlorophenol	5.14303591241428	4.95176243358419	6.29505994755729	4.61243275818359
Vibriobactin	5.3288053976393	5.02746090894946	5.61312158873098	5.23761151562574
(-)-Menthone	5.6985580644241	5.55574234358584	5.43787062353943	6.58402336137631
2,2',4,5-Tetrachlorobiphenyl	6.90628902618912	6.53064637557212	7.21566625858597	6.12762159892852
Glutamate	0.544171535388217	1.10163750650677	-0.137582497713508	0.689281261903098
Cichorine	3.44747128737703	4.09779723236328	4.01049951890115	2.98129718083483
Citramalyl-CoA	4.85933666610597	5.02293709209961	2.41574974840944	3.15987758075429
Furazolidone	7.5213795953493	7.48435617216858	7.61583618143906	7.67967740473664
5-Phospho-alpha-D-ribose 1-diphosphate	4.79189581516456	4.8743352988169	7.09059725021665	6.22602319873972
Taurochenodeoxycholate	3.26356178458077	3.22692062755474	3.22550178064857	4.00586653245212
S-Adenosylmethioninamine	5.07250433463604	4.88850379089241	4.60809394217506	5.54407153559709
Coniferin	6.62182474674595	6.84882245767149	5.25677240117823	6.60706754985527
Ribonucleoside	7.96165819244332	7.37758340415538	8.39202778425324	7.88169126859742
2-Deoxy-L-arabinose	5.29722773580873	4.99699847014398	5.60695401779642	3.63702100862287
Amitrole	7.92707308991542	7.81221888275939	8.61917120276438	9.58554378514714
L-Methionine	3.99221265263056	4.3248662844867	4.31928437685921	5.34602918671367
3'-Phosphoadenylyl sulfate	5.05572473124754	4.84493003531894	7.22733114164774	5.10770703723874
3-Aminopropiononitrile	4.07401411224153	3.34095655106779	4.25561220266604	4.61285995792242
ent-Kaurene	4.3018643896392	4.72043701391106	3.6160732865623	3.50028481816029
Prednisone	7.77431682024843	7.56644146270387	9.57556056265028	8.46031646146645
5-Fluorodeoxyuridine	1.51230829363067	1.93371065715195	2.01801813105871	1.48979844198059
Lipoteichoic acid	5.75595878415534	6.30056968670226	5.04079723709807	7.58843612443202
Biphenyl	6.40715448713106	6.42951533829012	7.92262072432835	5.6537632287243
Alprostadil	3.51853819878565	3.5651676039652	3.11226055298608	4.09147093530385
Propionyladenylate	4.7186864567606	5.30586719706277	4.48985373583637	4.50666553833414
3-Ureidoisobutyrate	5.65350212447163	5.80459881725125	6.91393225397974	5.20189911569679
3,5-Dihydroxy-1,4-naphthoquinone	3.40190081746616	3.34959442089051	1.84856903739974	3.08994393147243
Pyridoxamine	3.28746744785959	3.5487464002997	2.14732346942204	2.48163130629848
5-Azacytidine	7.32589948075013	7.83964728948596	7.20327856702425	7.89527695265157
(S)-Mandelate	3.63377611718303	4.01903726931059	5.16818688416583	4.78263965081775
Halothane	4.07619608683492	3.33809051773243	4.77286700888898	5.20346182897091
D-Ribose	3.40965795335578	3.08116906985348	2.64436839661587	3.0714900551232
NA	3.74992573995248	3.58710469202519	5.20350194975369	3.3409002802491
21-Hydroxypregnenolone	6.14517363309753	5.52070532869068	7.07415511043578	6.44029333921761
Betaxolol	4.81445075191356	4.60178386113905	6.33696871265963	3.60218466094439
Tebufenpyrad	7.32265916398568	8.28758234053328	4.88499504586091	7.43760886198052
Sinapyl alcohol	3.85684049310308	3.81887705864695	3.60558831719065	4.16945681049733
beta-L-Arabinoside	-0.825651229313267	-0.704322256485326	-0.737996425312958	1.5158567085961
2-Chlorobenzoate	2.5588601231586	2.92186574239508	4.33315684419176	3.43808995946183
3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene	7.59559808798284	7.48862079370956	7.77960120820753	7.08792088830273
Citrate	7.01208166767267	7.5447931202524	7.55956360251298	9.0977793818893
11-cis-Retinal	7.90244541426634	7.82511137837151	7.61059335507561	8.82788315999619
O-1-Alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine	4.44552233050966	4.7419715555624	4.5745390467317	2.39025122361999
7-Hydroxyflavanone	7.9746058147817	8.60598725754996	6.98352025679779	9.21643660280303
NA	2.96695504312357	2.60506148173588	2.16557409183988	2.52176511742086
1,2,3,4-Tetrachlorodibenzodioxin	7.02307705354107	7.26969447742694	8.44907661345932	5.57839153936487
3-Hexenol	3.74034794406336	3.12656667346726	2.48720075485567	3.64838029825704
L-Selenocysteine	4.43877414961905	4.90428316361868	3.89982967428837	5.37973806744843
(1S,2R,4S)-Neo-dihydrocarveol	5.70760517237761	6.0625178193641	4.52673605071784	5.92129225006247
Androsterone	2.27749359431618	2.13245791362525	2.27941197353082	1.00279508005103
N-Benzoyl-D-arginine	6.6226386023366	6.61857517517039	6.43357437657296	6.3641669386724
Cobalt-precorrin 4	5.37747264663719	5.45925760032099	5.94518742819323	4.56849841386669
4-Hydroxybenzoyl-CoA	5.11736882135204	5.25899752096106	5.15138816948637	4.64104179181868
(R)-4-Dehydropantoate	6.66338034939522	6.20492360793689	5.86921331076686	6.78141836417628
1-Alkyl-sn-glycero-3-phosphate	4.40689144255527	3.34430334403327	3.61824787858423	4.11737385606821
1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'-chlorophenyl)ethylene	8.85623658249859	9.62857881278597	9.47487447579855	10.452604772548
Tolylacetonitrile	7.19986810120851	7.4489740947984	7.72490297496564	6.5389776241615
3-(4-Methylpent-3-en-1-yl)pent-2-enedioyl-CoA	0.0361615821015713	-0.211174597172171	0.758346876902114	1.69502624360758
2,4-Dinitrotoluene	4.71310237145226	4.56698476810625	6.40318027124149	6.12826480926599
GTP	3.6932552121622	3.14929361378695	4.35584618633003	3.41946135557651
Procyclidine	5.50853533712701	5.09561447305991	4.09088141693708	3.17982048566012
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA	4.07890066443183	3.04927771891458	3.64122912251541	2.30288116573865
Cosyntropin	7.15741567813801	7.53900352939962	6.51481669575041	6.65344477961923
Ethanolamine	5.11661868953759	4.94285947468289	5.66660020259569	4.61533034605087
Diallyl disulfide	8.09584705349874	8.27516595625802	8.56611626946064	9.41566293414604
NA	5.42192465654529	4.8654871314716	5.20823606143435	3.52399559428856
Geissoschizine	5.79257024851948	5.34093479613293	5.71270561885006	5.37961262262354
L-Arabinitol 5-phosphate	5.65562993430318	5.83960876770812	6.07555509643226	6.2288571974941
Allyl alcohol	6.95433020995864	7.838736877968	8.28819774985408	8.35452451496021
(Glycerophosphate)n	5.76953646160664	6.04023367391285	5.08904945691103	5.78716993874397
all-trans-Polyprenyl diphosphate	4.48933273022042	4.01763128258893	4.95167738287845	4.61955970692408
Hydrochloric acid	5.93404719420286	6.2850712386146	6.82059897796229	6.58548021307787
(9E)-Octadecenoic acid	4.13849915120533	3.7798480537493	4.84232537006497	3.40381809059324
Pinosylvin	8.83914542587379	8.50314749464404	7.55914448849665	9.67516561338213
(6Z,9Z,12Z,15Z,18Z)-Tetracosapentaenoyl-CoA	3.50060472373974	3.64368491432732	3.37978045500296	3.01882300078214
Phosphatidylethanolamine	4.7094043903532	5.04406357743846	4.4103553293263	5.81457235902548
2-Hydroxyphenylacetate	1.13812424085	0.831746730337602	-0.738941349360923	2.53455115892982
Pyridoxal phosphate	3.84712320132978	4.13099772168876	3.81153789776703	4.15595445812761
Luteolin 7-O-(6''-malonylglucoside)	5.35939002748075	5.6733670218839	6.06083219056921	5.07356444717557
(2R,3S)-2,3-Dimethylmalate	2.88282490277541	2.54805242349817	2.36725989366623	2.26238023052429
(S)-3-(Imidazol-5-yl)lactate	3.29416179785666	3.29756888016901	2.4009096524418	2.90748535835166
8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate	5.18262489338316	4.91123297285318	4.90665079305458	5.25461158738779
Oxolucidine B	5.36315398436975	6.03881785961831	5.0444314980841	6.11746317447096
2-Carboxybenzaldehyde	6.58912373129551	6.24036685757412	5.77714430483103	5.30602614381066
Picolinic acid	4.19995352810027	3.78942028229431	4.9459770221327	3.71776861919333
Prostaglandin J2	5.51832717142049	5.32953811020229	4.4192549461494	5.09738667657544
2-Oxohexanoic acid	3.84438512436796	4.13399624198637	3.2197370248889	4.50482030168566
gamma-Oxalocrotonate	3.42892842769807	3.30370696455062	2.10006993068061	3.46056512773535
4-Nitroaniline	8.94627905330078	8.71402902482173	9.6751691498298	9.11807051889052
O-Phospho-L-serine	3.71918126233916	4.30090437196563	3.62504632168732	6.10534112279278
Shikimate 3-phosphate	3.82284050455559	3.65628106238821	1.06316078017179	2.46935232666985
NA	7.59744740082816	8.23741472634759	7.90162904378814	9.93694162846386
cis-1,2-Dihydro-3-ethylcatechol	4.30972595605146	4.41978380262363	3.46545001390245	4.04871091189707
6-Lactoyl-5,6,7,8-tetrahydropterin	4.6416618325894	4.22385851843436	3.92600995648828	2.45693591233223
Bisphenol A	3.73562212831219	3.51608883017348	4.23524170981697	2.91628591872225
Acylglycerone phosphate	4.68114296247026	3.86796085984583	3.86558157836953	4.46315447884969
Clothianidin	4.68377351141645	4.96746892993295	3.61883381316286	4.41698191538361
L-Arabinose	4.11312784283542	4.4945405106934	2.1553831397942	5.679220863864
Clarithromycin	1.95256563838636	2.51463435031095	1.62796065220252	2.83343950879516
Leukotriene B4	7.31246491987778	7.74658432247879	8.06972157644085	7.70376503125608
4-Hydroxystyrene	2.60575069283274	2.59270620798343	3.60369806598723	1.69907306337272
NA	1.56732775009637	1.06176066072912	2.42005975353391	1.26504902805609
Sulfur	2.72426030528177	1.86733123897063	3.50001974772123	1.17038750260684
Laricitrin	3.09637903232656	3.1409787839811	3.76982839980363	2.85243234280445
Minocycline	8.23851897171111	8.28970359412155	9.82981678018975	8.68901068119238
Carvedilol	5.33562717186122	5.36691057795407	6.11932817302036	4.36392751517032
Avadharidine	3.1836443956925	3.47668480113418	3.77746347128804	1.10637319461285
1-Phosphatidyl-1D-myo-inositol 5-phosphate	7.6835917538651	7.91552630068023	7.10818575480619	7.42320670031228
(S)-Lactaldehyde	5.04408689907212	4.78463277644949	6.34527318619264	7.89677429915225
4-Aminobenzoate	4.58598909016855	4.47605092108998	3.49664902710673	4.35207903597198
(2S)-Flavan-4-ol	2.76048697145798	2.58607919736787	4.13289365262769	3.16447982568375
Sisomicin	2.94420292136586	2.79664972600165	2.94402684130804	3.12115198115182
cis-1,2-Dihydrobenzene-1,2-diol	5.62806893215841	5.57280103356258	6.70881854729585	6.63319844000167
Carboxymethyloxysuccinate	3.06359341235454	2.90750533909688	2.64873928328332	2.35700104145212
N3'-Acetylkanamycin	4.42994088648312	4.53312468891322	3.29458152832284	2.88190832917114
Flavonol 3-O-beta-D-glucoside	4.43828895588901	4.2009730746728	4.2658417228622	4.77082338279896
Isoflurophate	4.75939891454515	4.51176826989425	4.86110894757113	4.95119800776295
Triethylamine	7.4774777919157	7.8735090511333	9.33300267988381	6.90771995021852
Ajaconine	1.91814665945016	2.23578468632874	2.66577860280334	3.26209183153491
alpha-Isopropylmalate	4.56480716747759	3.91562473638331	4.65651433203259	4.5628108862892
Polysaccharide	2.65228125126102	2.83853624626001	2.75469761580448	1.28257552038942
Cyclohexane-1-carboxyl-CoA	5.78136258047991	5.52811977749978	6.65187047599581	3.75488971016739
Fluoren-9-ol	4.94298824027016	5.30887543626022	3.83445614653955	6.84194548816952
N-Hydroxy-2-acetamidofluorene	3.54734479502125	3.97414207531617	4.24484120339214	3.75781472051798
Senecionine	6.04511179401824	5.83000734504065	8.74793141707046	6.53305144870298
Caffeate	3.22683241461648	2.45797361155314	3.11189827270518	4.1226240086326
Buprenorphine	4.67512437376519	4.9021724958089	6.30897780233919	3.70914747411417
NA	8.65254173634744	9.34981757523503	8.55766817949817	11.4713524433743
6-Keto-prostaglandin F1alpha	8.51139322814122	8.73224194649054	8.81767236235886	10.2039087431887
Lacto-N-tetraose	9.54016145714074	9.26454294578006	10.0800049709333	8.14160357505014
N-Acylneuraminate 9-phosphate	5.93285358825549	6.40933882549912	7.03146417409431	4.63159124792956
Galactitol	3.07490967798673	2.896110856029	2.20309902837007	2.25022749272342
D-Xylulose	4.27430562235318	4.38165051098333	4.02842083737082	4.01808119258694
Prontosil	2.53177229632885	2.75821243838595	1.54607966359587	3.46207329076381
H+	2.03788069815979	2.14646169623359	1.84769026909487	1.3106358588446
D-Asparagine	6.14464837701365	6.70215488913196	4.63194041737064	8.79442731020918
Creatine	3.98730649237326	4.03541444590632	4.80777740396478	5.74334298104012
(3S,5S)-3,5-Diaminohexanoate	2.93923374613931	3.00745658407157	2.19251608471846	2.57037273905913
Aryl dialkyl phosphate	3.54345083625623	3.30074223921481	3.51170671194528	3.96664034179796
5-Methylthio-D-ribose	3.16864033756187	3.13219830403261	3.7562808779226	3.83300258908931
Adipate semialdehyde	8.15000750578538	7.99115031694669	7.89121326902146	8.18979685764089
Flucythrinate	10.7231836228178	10.7560856539315	9.73314391440876	10.4022357669959
1'-Acetoxychavicol acetate	3.57961066475576	3.58908600781029	4.46814214132011	3.77683571437235
alpha-D-Mannoheptulopyranose	6.36601950562194	6.01217969702913	5.2862544505259	5.32763198942737
Dicloxacillin	4.44422722368018	3.70299434322301	5.0290111311854	3.69679708492548
Ferrocytochrome c-553	4.53141195502223	4.8324889640778	4.38692846776789	5.19646154059207
11-Dehydro-thromboxane B2	3.9996751974024	4.23315853877358	4.6823446997031	3.42218082166591
Nereistoxin	2.86763217491186	2.12607250149639	2.06393702626249	2.19133432046618
(S)-3-Sulfolactate	5.0690165527215	4.78664206353483	5.62683857625708	6.11277401791807
Eschscholtzidine	6.0302096865275	6.06265948916591	6.65511607859443	5.15901552049656
Zearalenone	4.38325229777405	4.59294552460896	5.40946770231409	4.96466053709852
Sclareol	5.61921279579908	6.06114407564073	4.34647941374588	5.82917415736223
Soyasapogenol E	3.5035893565251	3.82485587532316	3.37937059714967	3.32744891099135
Indole-3-acetyl-beta-1-D-glucoside	2.7100754386732	2.729653638871	2.23049168906791	4.17361664615773
3-Dehydroshikimate	2.73464334789053	2.69094239842278	3.98193817859357	3.34872473784404
5'-Dehydroadenosine	6.24699390644894	6.76031192600866	5.90605881046683	7.47672082740744
3-Bromo-2Z-heptenoic acid	3.75689008457887	2.97728054366523	3.33146089585816	2.91190011895797
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate	8.22341457241044	8.76657329688308	8.54626772495297	9.60736824144659
1-Naphthaldehyde	5.68635280206784	5.206851887364	6.32597744081856	6.1429114874219
2'-Carboxy-4-[bis(2-chloroethyl)amino]-2-methylazobenzene	2.51774477404417	2.35945865102883	2.64865054830388	2.37983210953764
Dihydroclavaminic acid	4.80903581774441	4.64120051285609	5.8653418877989	4.16593385945279
2-Acyl-sn-glycero-3-phosphocholine	9.21588387082563	9.36539340076991	9.27169774266411	7.97637414385857
alpha-Oxo-benzeneacetic acid	1.21900209161635	1.59949557846526	1.83699354739576	0.920323901264966
Limit dextrin	5.36847610363415	5.09457610969025	5.64731112148268	5.0660779015541
Fenitrothion	2.08754249320226	1.99673385326833	1.60345076989769	0.762543797403141
Canthaxanthin	8.73473857555141	9.36355372784169	9.33788351052216	10.2405761234574
3,7,4'-Tri-O-methylquercetin	4.19038627342415	4.14443139684001	3.29302075747627	3.81678388322537
L-Citrulline	2.78858362011515	3.0465863883665	2.15653086509649	3.42537017922697
Ethambutol	5.01700064501145	4.93495294282257	3.48258364555142	6.16106598350435
Acetone cyanohydrin	4.40709084675513	4.9337426110174	4.39064648100403	4.33977629130972
Di-n-heptyl phthalate	5.79021510557467	4.92575653370234	6.35028420179283	4.76374809565593
m-Methylbenzoate	0.174188389903642	-0.235622209572973	1.75405288423628	-1.85445105741504
Divinylprotochlorophyllide	2.33800421857521	1.77985356985283	2.62606295070385	1.06135304952823
Avermectin B1a	1.52912360489625	1.72722315294784	2.82271604350585	2.21570727506685
1-Hydroxy-2-aminoethylphosphonate	5.80417420558553	5.58077015867199	4.73170007332541	5.16827160427107
(S)-Mandelonitrile beta-D-glucoside	5.92565740929425	6.18909062847815	5.31050362666589	6.28205177185835
Sodium stibogluconate	2.14193442192323	2.02130449358016	2.3109007198397	2.83512463524949
6-O-Methylnorlaudanosoline	4.98666240666272	4.84686758350725	5.1023483639663	4.43101267469293
1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene	0.651106819459097	0.946388459667084	1.68217840414492	1.12180550618226
Cinchonidine	5.97146748938013	5.71263274765525	5.88403165503337	7.99633347299246
Levuglandin E2	7.04912634253838	6.77777207834341	7.84285935294677	7.90391484860285
Kanamycin	4.16551866641874	4.36668668292711	3.54664398012972	4.3634424012623
Acacetin	4.10017275868626	4.05686367624174	3.45312995811382	6.59769602527512
Mifepristone	6.02152870398319	5.13667028950026	5.75189869458793	5.18951453680429
6,7-Dimethoxyisoquinoline	5.46132274302836	5.25798416034916	6.73234223733961	3.42921574640133
Hydroxymethylphosphonate	7.828028827291	7.43441799932678	7.36960811069831	8.6967661019035
Ibuprofen	7.00581369527014	7.14261849416997	6.81655683733513	6.60582055701732
5-Hydroxyisourate	9.44057175914958	9.15011237350602	10.1070110802907	9.43513851322446
Zidovudine	2.44199457211768	2.46022396993597	1.26058472029346	1.76347305263067
6-Deoxy-L-galactose	5.91806102132084	6.10868745870269	5.14693889718521	4.41242358278545
Ribulose	6.05190179911279	5.67883821920997	4.52062688693037	5.45560109911909
N-Acetyl-alpha-D-glucosaminide	4.39618902242428	4.10720548075106	4.7080935379386	4.23339662718235
Calycanthine	0.474796252130343	0.919169003768623	2.16744908734251	0.862756859649483
Toremifene	3.97351498677588	3.676447540949	3.48664090375458	4.58111525936621
5-Methyl-5,6,7,8-tetrahydromethanopterin	4.1119952045434	3.82378491352756	3.35557201908574	4.15867813856305
Glycerophosphoglycerol	8.16952453501019	7.28637531685891	9.50717434492425	6.28197622687179
Phenolsulfonphthalein	4.95069783335075	4.83044310947559	4.91328759312851	5.78326551965975
1-Phosphatidyl-1D-myo-inositol 4-phosphate	3.970611159724	4.32309207183658	4.96133663172021	4.01445636768972
N-Acetyl-D-glucosaminyldiphosphoundecaprenol	3.9720139331234	3.72867187739724	3.25248694625418	4.08718457365864
Heme-thiolate(P-450)	4.72383052896097	4.63783877533778	5.72005138854593	3.23926912978953
2-Hydroxycyclohexan-1-one	3.67329031397958	3.75342257836324	2.26239043154168	3.39354728474165
Pramoxine	6.14036075056455	5.71352261790244	6.77433065385683	3.97221629954381
Gentamicin C1a	6.38639685512212	7.20084478605159	5.46538441516584	8.8034973641572
Methyl jasmonate	4.60706918404156	5.08696950989809	4.50537445264547	5.42948165902303
16(R)-HETE	5.85547727129731	5.76845229037849	6.00755915361727	6.07491970743863
Edrophonium	6.11683873831688	5.79927241389681	4.96224682911595	7.02034084490197
Ethynodiol diacetate	3.30301847337859	2.92838292110078	1.74028383198831	2.68646999742033
8,11,14-Eicosatrienoyl-CoA	5.78642018008711	6.635463252834	5.84707459238035	7.20465739666071
Chlorpromazine N-oxide	6.47924570911018	6.33578010064714	7.47315446258955	5.27670413918607
Kaempferol-3-O-galactoside	5.86912627472813	5.80532292339796	6.27399787568418	5.53291704083679
UDP-N-acetyl-D-mannosaminouronate	5.91587051326016	5.69808187753198	7.32344373600467	5.07217491400229
5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline	4.09573960140946	4.0214016571144	3.9201916829207	3.13450968438717
NA	4.26588864075259	4.6486869835845	4.84401172837687	5.63168440962293
p-N,N-(Dimethylamino)phenyldiazonium fluoroborate	4.20849341997402	4.11436681270467	4.79506283594313	4.07440176038909
Nicotinurate	5.04680046894763	5.04353210737547	1.7442573241187	4.54052571922749
Quinoline	4.2209123753277	4.69277752497719	3.54797001939862	5.06049173063779
11-Deoxycortisol	5.96475343611715	5.97963681717678	4.42467089806108	7.41639243985253
(2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one	6.51739412469882	6.06467800150827	7.08889476985582	6.09753176877129
NA	5.34152456289466	5.26353327705481	5.70913189506993	4.64713679126763
Hemiacetal	8.51007167143898	8.21584217956817	8.02850279460026	8.6313276455555
Bis(glycerophospho)-glycerol	2.41798917039683	2.65240000685127	2.59547094077092	1.33213355700486
(R)-S-Lactoylglutathione	7.700446082846	7.37096955008699	8.93183984291807	8.82149201493403
Acarbose	7.36396087543005	7.16714036997249	7.59402328922246	6.64045598559873
Uroporphyrinogen III	2.47277289893907	2.65302618533833	3.1503863694831	3.19753039105992
Epoxide	1.86552595327613	1.48504316750652	1.59546158544874	0.863861434999359
3-Hydroxybiphenyl	1.46619199133575	2.14297630815849	2.96673108371362	1.69026854229679
Mercaptoethanol	7.06276551350679	7.11077163435	6.09898813308392	7.75771622689433
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone	5.33944544233055	5.39179522765604	4.33640008381299	4.61810949859155
L-threo-3-Methylaspartate	1.71314055056279	1.93460428622829	1.74397064339191	1.61136632137167
Alternariol	4.50186772055503	4.61842931197431	4.85243177708839	5.46303419679669
Cephalosporin C	3.98613655826934	4.13434472461867	4.98493311792112	3.14126450619814
Polynucleotide	4.94458102198514	5.02968421813582	5.7124898598686	5.02528737410779
(+)-Sabinone	4.50350029455526	4.51989953717789	4.75706230250741	3.28406246017908
2,3-Dehydroacyl-CoA	4.22609109987758	4.98116506669701	3.48431374665364	4.2599264165285
D-Lysopine	9.00237368354479	9.48608672091517	7.56356071492967	10.7409744740193
7-Cyano-7-carbaguanine	6.7042307988291	6.26960558715314	6.8887741602496	6.30585625662351
Aprobarbital	8.20694301072471	8.353633111499	9.01526729638571	8.63368663910759
S,S-Dimethyl-beta-propiothetin	4.21828319463253	3.9113037135965	6.46702668501	4.64790854466933
Lipoxin A4	-0.0283706264939632	-0.515946619382593	-0.507429639158383	-0.974142654960985
Trimetaphosphoric acid	6.18370226376729	5.871120842714	6.58115599546187	6.17783173235949
Nalpha-Methylhistidine	3.51570119918705	3.56040550444644	3.72817926385479	2.10016659676078
2,2',4,4'-Tetrachlorobiphenyl	8.40401457211404	8.51344149619572	6.77204894921651	9.07795127358203
(+)-Valencene	-1.23823502975603	-1.03815776078562	-1.65436360353111	-1.86260674458085
2,5-Dichlorobiphenyl	5.89474197567173	5.47645688641583	6.94381511753539	3.70977072392107
5-Hydroxyxanthotoxin	7.68476433723045	7.36535158410734	9.18637443564452	7.48831948153219
(-)-Anabasine	6.03949746340083	5.744605909856	5.95936815106388	6.102308016241
trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid	2.31411579728823	2.089006029658	2.7008744639861	1.61219626081464
L-3-Amino-isobutanoate	4.78774905911665	5.10542847130786	6.66648283761259	5.60753104861969
L-Isoprenaline	5.39292424111912	5.24947249921928	6.48245108729049	3.89745690300689
2,4-Dihydroxyhept-2-enedioate	8.98696519704391	8.74679674015485	10.0650440845084	8.42819191383719
Sulfate	5.20039628817577	4.59156511654439	5.46148684774611	5.58200612402145
N-Acetyl-alpha-D-glucosamine 1-phosphate	4.66904366615452	4.5773789204219	5.06287806810938	5.37477991128152
(+)-(S)-Carvone	4.1016932576794	4.09669907688569	3.89328383403969	5.17629492488668
Maleylpyruvate	5.21702375910568	5.60294297178198	5.22086918537534	7.07947685491349
Amataine	5.15577756058877	5.22944549151014	5.66693737327943	5.26433406385696
Neostigmine	8.05730376834574	7.9745695495996	7.13742609147553	8.13191667465657
(+)-alpha-Pinene	5.89627756175653	5.86814558177762	6.26476909036827	4.40673527845007
16beta-Hydroxysteroid	3.83014500776832	3.80536046781459	4.49467752101555	5.17166720314294
Aztreonam	3.84816196026006	3.53436275331981	4.75626673492065	3.94978268254219
Iminoaspartate	7.57727203316411	7.40140462739269	6.60596203029848	7.30543552158965
11,12-DHET	2.42719362422618	2.45548577207423	3.77436471143776	3.14634453553299
Enflurane	4.51318393478171	4.4633809567551	3.82718801133404	5.14685564008536
Montelukast	6.1256078959856	5.73776501917137	7.37172929414778	6.58622696682428
Ampicillin sodium	5.51289516614201	6.09033519434208	4.56638662309407	7.0529850710858
Acephate	0.447322018997885	-0.058360318868543	-0.419218508045751	1.00943842786913
Teichoic acid	6.11601183597932	5.82222621479978	5.61609178213856	6.51282938640445
ADP-mannose	4.32996106509665	4.4059214485816	4.26143873797248	3.97170502134596
Lysine	8.28541532369348	8.34215838935659	9.00110131563974	8.6826297725949
NA	8.14027767364948	7.83040900898324	9.40777033987371	8.59025146695497
Zeinoxanthin	9.16395652753391	9.32127804543971	8.44984339712212	10.4992196880312
Chlorprothixene	3.73474803442462	3.53782617088897	3.7821470736744	2.50780660173722
Phlorizin	4.76710830357003	5.02238026944936	5.58912739701802	4.12795088654734
6-Hydroxyhexanoic acid	1.74623848523108	1.33998731813364	1.04905435636464	0.159235740998515
Astemizole	4.64592035284664	4.39051175848862	5.5731851994774	5.02206057953551
Chondroitin 4-sulfate	3.47682840965637	3.89555063916492	4.04749387478028	6.10196566882496
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid	1.0113893658764	0.69192490912847	1.69049643147003	0.607417469923392
Vigabatrin	3.72448892039466	3.4296277381713	3.07912461817996	4.31442444110864
Peptide beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-L-serine	3.74491929151202	3.87194233303156	2.67640340425954	2.80780998111659
D-Xylono-1,4-lactone	4.14967521707424	5.07206574021642	3.29167876876236	3.76351481908109
Oleandomycin 2'-O-phosphate	6.53214711677383	6.70863992884154	8.72255551715591	7.28752074592471
NA	5.45535075172792	5.91641101257272	5.41804287710362	7.99125902403875
(+)-Neomenthol	5.5242482190663	5.91073380060013	6.60677181962824	5.47896855501823
Metalaxyl-M	4.92258666417455	5.54267118767228	5.09553123962246	5.98911878099311
Dichloromethane	5.78141877901075	5.41832223520058	6.80923780152946	5.44983590437683
Verapamil	6.41873724131401	6.68341227616875	7.2727419043749	7.72112835242273
Chondroitin sulfate	8.98987154677393	8.88924803431892	9.45331919764668	7.71094374008768
beta-D-Galactosyl-(1->4)-beta-N-acetyl-D-glucosaminyl-R	5.6313364653311	5.57723029334112	5.58354496607929	5.48664264125715
Humulone	5.5099965315519	5.08826041673503	5.99877142173516	5.16034756347223
NA	4.85026470716696	4.69683303805083	5.69488612522827	5.97098461695668
2-Oxoglutaramate	2.18985113610879	1.88158962411696	2.3244451341524	1.02273953037684
Chlorophyll b	5.46453649118364	5.12591595633169	5.75511011899153	5.51998258413864
1-Acyl-sn-glycero-3-phosphoethanolamine	3.06360162704916	2.93908628423899	3.15110824725988	4.03307464766579
D-Mannosamine	7.10904785709413	7.11205037233144	6.46991583048254	9.1588355562524
Terpinolene	2.79135370653604	2.61738183897256	0.932190879848009	2.99128190247453
Rifabutin	3.04803438508639	2.78916546207496	3.68577473650397	3.52046205504851
Digitonin	6.72278500285284	6.87184330599443	5.6497319278827	6.32634654504834
20alpha-Hydroxy-4-pregnen-3-one	6.805102355302	7.01470982269584	6.57661824025045	6.01757863522949
Ethyl acetate	8.0099206442499	7.35125003824118	7.18887439195895	7.27213661586431
Norethindrone	8.5756074652941	8.7583415481374	7.38466082355288	9.23548896482414
(-)-Tortuosamine	5.48448797092915	4.93083689859979	6.28220630786685	5.921117991653
Undecaprenyl phosphate alpha-L-Ara4N	5.8588789988213	6.26257382823018	3.66685529863936	7.06957777833196
4-Aminobutanoate	6.18220495634343	6.94607061242542	4.7071292550631	5.95344376258636
Xylitol	4.33543398618657	3.75493810712722	3.37115054949053	4.45268821069324
Isopimaric acid	3.48720621852184	4.04238799168343	3.99983138768032	3.67017519742936
1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose	5.05402393607213	5.18419108095591	6.18878267140118	4.8107173745188
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate	4.57604259634066	4.37219140682251	2.88519566664316	4.22266895781171
N-Tetradecanoylglycylpeptide	3.38514633048407	4.1169469823989	2.41478488483928	2.19885198175513
Leflunomide	7.65417893119637	7.30914649314831	8.13850187615152	7.17942117646013
16alpha,17alpha-Dihydroxyprogesterone acetophenide	1.08098308201068	1.01350307413164	1.51569817357151	1.4023477192702
N-Acetylneuraminate	4.72779193530026	4.4656706170232	3.94068659786637	4.56197145922535
Chlorpyrifos	3.81959459469871	3.73813545548602	3.41419076260553	3.40447488448932
1-Linoleoylglycerophosphocholine	3.75269387505817	3.46919350947456	3.49082842331511	1.41409913677749
3-Oxopimeloyl-CoA	5.37085903955378	5.46509159703176	5.77235204928708	6.69907402717627
L-2-Aminoadipate	3.16314960982144	2.89388251210806	3.81674118845768	1.83309468562818
2-Methylbut-2-enoyl-CoA	7.90271521869079	7.89112878458693	7.98675176749816	6.76244095768829
Dibenzo[1,4]dioxin-2,3-dione	2.35774458696122	1.6539947927443	0.250257243419839	0.28963834907584
Cephapirin	7.53610202226	7.51326460303924	7.39083748249546	7.74378719264818
Fatty acid	6.53411087784177	6.9595196134385	5.93356345573404	5.67841898618802
Amantadine hydrochloride	8.829758235357	9.29875802193296	8.82823182022371	8.75598527672133
5-Fluorouridine	7.16257972723036	7.41617598691128	7.63683195964612	8.23218072518915
3-Isopropenylpimelyl-CoA	7.37888084912571	7.77918210348363	7.57021335850883	7.23726543964313
N-Acetyl-D-galactosamine 6-phosphate	8.8291946087688	8.34151962903803	8.89832593283533	7.63975049401085
Phenylenediamine	3.917270761513	4.22117752741564	4.87005743321065	4.40696080203828
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate	4.57176953872058	5.06820965435798	6.23398911643925	5.40608980433607
Cypermethrin	6.13503877629283	6.73166781430795	4.1684842332717	6.85634630340462
N-Acyl-L-homoserine lactone	5.89605938141005	5.61123804248305	5.78038042617063	6.46479510867018
Fludrocortisone	8.17467520129912	8.25951208091739	6.55227213621952	7.48099437212808
(L-Seryl)adenylate	3.63691800594355	3.63164513827338	2.59286009511303	5.46450174694759
Chlorothalonil	2.84244664373025	2.16116906705317	2.94649336535456	5.39231619959553
Atisine	7.84356191635975	7.72408711570032	8.04762800092678	8.91390035720638
3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate	5.22358447024633	4.54622565061028	5.38728608259175	5.68112937037897
3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA	5.90464151907972	5.76945962228955	7.36123066755501	6.56480803327103
Prenylbenzoquinone	6.76453023113492	6.49823228759452	6.74034070089126	5.02679969077497
C25-Epoxy-apo-aldehyde	3.90707996639908	4.39777785229513	4.37704653256969	5.10058095938772
Omeprazole	5.86950072600244	5.94083657405638	6.02276236748283	6.09939681495775
Decanal	3.17239398548	3.92515797019813	2.85843649394712	3.35460912058632
Pyridarone	5.03850680815138	4.61493251933586	3.28224777828301	5.03973812070292
Methanophenazine	6.26137013899697	6.68712747153751	4.56382083195118	4.52569260604316
Co-Methyl-5-hydroxybenzimidazolylcobamide	3.95876740659152	4.26236542168652	3.45496093572625	5.62995120241688
2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate	4.64356157930631	4.4916685557792	3.16094129464235	4.96518216436583
Veratraldehyde	7.98959212640897	8.62265210313048	8.44826374140764	8.07921480489271
1,1-Dichloroethylene	4.09057793554992	4.25735926894656	4.00806870475034	4.37171358520329
Nuatigenin	5.38667894513713	5.16932175077815	6.75254234515612	5.35624227449256
Methohexital	4.34532222819673	3.89040723430803	4.47063604019777	3.09383162571275
N-Acylglycine	2.35237034438918	2.33184093842053	3.47088504681464	2.18755121565947
Cellobiono-1,5-lactone	5.73250327560607	6.36654713540043	4.22323725370699	6.93626772832568
Glyoxal	1.70945888629352	1.28261117105203	0.0931176225929189	0.905021157928418
Acetyl adenylate	5.23691707440908	5.05042312681107	4.85627285694937	5.87686614565658
Succinate semialdehyde	5.66887837451595	6.55329027484954	3.63966165151174	6.44065935311346
Benzoin	2.74296464261905	2.19334376888237	1.99806833318357	1.40164648501434
Calcidiol	5.63689342456204	5.79238602251053	6.2432249778186	8.86940500178969
Dihydrostreptomycin 3'alpha-phosphate	3.57168181405244	4.25686543749526	3.27667388942638	4.86553760140377
Molybdate	6.73818757425757	6.55620935340109	6.79549022231314	7.46109883163366
IDP	5.71489004885312	5.23032072854619	4.24783864479459	3.64685357146693
O-Phosphoviomycin	7.06818338091186	6.59030399998368	5.90731303751849	6.40769852840892
Medroxyprogesterone	4.14265175608894	5.21079852646363	3.86468245925282	5.02949087002517
Hydramethylnon	6.77347581148149	6.63370856646977	8.11414189562494	6.63411301973468
Chrysophanol	4.92179100465817	4.85092676385346	5.28078590422461	4.48638715328899
Spirilloxanthin	9.42687650976198	9.85009102388778	9.53320780286503	10.7403430734367
2,7-Dihydroxy-4'-methoxyisoflavanone	4.53666837949318	5.04198523057233	5.42377783644365	4.98119693507206
Physostigmine	3.03134710608563	3.04221687094716	3.07708373434473	4.0570051322878
Thevetin B	7.84521786060256	7.6179544119163	8.67775545787705	8.52641190540586
(R)-2-Methylmalate	4.48377025306851	4.09164447915896	4.47312693427162	3.83388134054032
(Z)-But-2-ene-1,2,3-tricarboxylate	5.88168168057383	5.50955782822808	5.20891738326722	4.18635655434513
Cefpiramide sodium	5.50857044585429	5.91369650476006	6.15101755683783	6.61810117115865
Pinocarvone	4.94875134485559	5.08358311096118	4.47713241812085	4.20056539862454
(3alpha,5beta,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17-triol	4.13459300038265	3.55313908639771	4.72365901120645	3.34571297725296
Phorbol 13-butanoate	6.05200055262554	6.94385683538154	6.61411976529288	5.97386663396908
5-Carboxyamino-1-(5-phospho-D-ribosyl)imidazole	6.19857960782604	5.88196889187686	7.36968189301145	6.37332116841027
Sulfite	4.80656539788398	4.82749159191164	5.83797284469036	3.75655997215938
Dihydroceramide	8.69118026883367	8.30535043645283	9.33899244884502	9.73189647075467
Salicin 6-phosphate	4.95048952713338	5.03630343675464	3.00948526680447	6.57228776522274
Nicotinate D-ribonucleoside	6.23842142410156	6.16975976642473	5.06098242058553	6.44406270177875
1,2-Dinitrobenzene	4.51163184263608	4.60478620583499	4.74938132380511	5.88668106799069
5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide	3.87559681362946	3.7447232199837	4.91280044391215	2.86182509073603
Efavirenz	5.36982725659011	5.62880041648371	4.98293269382639	5.12089768984996
Phentermine	4.13850653994731	3.88735625653835	3.66285256601553	3.79118456264125
Salvianin	7.95744150992812	7.74120530412719	8.30598376836612	8.25853316851566
CDP-4-dehydro-6-deoxy-D-glucose	8.71530165331781	9.5186236992066	9.70908416682395	10.4636466189641
Fenoprofen calcium	1.26976116768612	1.71820407683208	2.50296796265514	0.0926859907493602
Roxithromycin	2.73678413245902	2.58979282034691	2.84057328000844	1.75539229439115
3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA	6.98091644659555	6.35781421106822	8.1159002490564	5.12142538717954
2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate	4.04906657755578	4.06898916786765	4.06843353586141	4.49832949771964
Aminoacetone	7.74447579545721	7.85767280416366	6.8832468202522	7.94099072132108
UDP-L-rhamnose	7.07526945878975	6.71602705629132	6.80367391019071	5.77946258059286
N-Methyl-2-pyrrolidinone	4.61352874357505	4.57424047444632	4.11408316280342	4.4464305225065
Metanilic acid	1.10846333079573	0.458631564645713	2.68488482143107	1.25613772364701
Nimustine hydrochloride	6.53231073398381	6.71900484116884	6.31830491556483	6.90716796366474
5'-Guanylylmethylenebisphosphonate	4.51388060665995	4.73638491177271	5.17034074317841	3.40205017865235
Primary monoamine	3.63471219607152	4.25697828863099	4.66645652612709	2.53011185442256
Rifapentine	5.73168802520138	5.23064947241516	4.48936867233015	4.05419017231105
9,11alpha-Epoxypregn-4-ene-3,20-dione	6.35235446810337	5.85662095197128	7.3628713008554	5.21719729111368
Glycerone phosphate	3.32469846786126	3.65501760369507	4.27473051474041	2.86353170507425
Dolichol	2.99010192183792	3.03987972007517	2.19422349536261	3.4043276009104
13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester	1.61928318266816	1.18244263711577	4.49196631370152	-0.0773347151058033
Jadomycin B	3.5577122643659	3.5241699445625	2.9120967970372	5.25970447863044
(R)-2,3-Dihydroxy-3-methylpentanoate	3.82670381616598	3.88758581275252	2.92365405599365	3.40097276769135
Iron-sulfur	4.94279486212356	5.50846425784269	3.04784475516758	4.77813627851701
1,3-beta-D-Glucan	2.37805251972423	1.77625103058419	0.805211783363758	0.430340236036144
Boc-Asn	5.01212034483396	4.98788761367353	4.09191676466434	4.4394314694221
Butorphanol	7.2271332163184	7.07586408420572	8.24568420793862	8.09006019589798
Mesoridazine	7.66554885472432	7.75407120698847	7.55644617220087	8.59740112349096
L-Prolyl-tRNA(Pro)	4.73508906251347	4.45044435792174	5.50520648763277	3.69016250545628
S-Methyl-1-thio-D-glycerate	4.38852194393638	4.88698907949825	4.78538535310127	3.93148879815094
(-)-beta-Phellandrene	5.95461450450822	6.68937081659078	5.08685673829822	6.16368115634384
N-Acetyl-L-aspartate	5.5799260056455	5.57766016824293	8.07499280205933	5.35294687399507
Alangimarine	4.12203055793072	4.02664673124218	3.93668528754331	3.38765169919525
5,10-Methylenetetrahydrofolate	3.54336043682764	3.89196152236939	4.14952465828452	2.08269318687379
Calicheamicin gamma(1)I	7.32705452558308	7.0464212688833	6.98068543961203	8.34280468223322
1H-Imidazole-4-methanol	5.81831644017605	5.69426772733611	6.73521155078678	6.13556859019199
1-Octen-3-ol	4.55105490916133	4.32983885883876	3.57923490628003	4.85393146985686
Tetrapeptide	5.12497353545972	4.97507007020482	5.13958971555724	5.66086647874078
Methionine	-1.00162796650115	-1.1114227678738	-2.53631497166716	-1.68789081537441
D-1-Aminopropan-2-ol O-phosphate	3.22819550629788	3.2767994319411	5.08848522372353	4.10973295850809
Gentianose	3.48881393340255	3.4326793435358	3.67848557545029	3.18788376649175
2,2-Dialkylglycine	8.27884596194977	8.51780972166622	8.25385503788867	9.66901121702917
1,4-Dihydroxy-2-naphthoyl-CoA	4.47857952179721	3.72770043563988	4.01350673675592	3.546351688687
Benzylpenicilloic acid	3.93622928836921	4.06688352281166	2.41389026319139	3.40468628019557
Thevetin A	6.8262783637758	7.15578733994697	7.50581809434985	6.65231086303156
1-Aminocyclopropane-1-carboxylate	5.83755453571184	5.97318748815977	6.35502033774545	3.93179842689979
N-Methyltryptamine	5.08006604600026	5.27289606932271	4.55946603911062	5.29492714731927
3-Ureidopropionate	9.94094469036105	9.16900934540505	8.93183957483586	8.86277114891152
DIBOA	9.1696231064239	9.35170011498295	8.16338786028084	9.90186467138556
Olsalazine	6.48128893522616	6.63420867949615	7.57912378239568	7.9100797567452
Piroxicam	4.14129690961788	3.9982162426955	4.41182215936508	3.89734410014385
L-Tyrosine methyl ester	5.37847559644946	5.42212772235016	5.7585218027804	3.58166639648302
2-Chlorophenol	3.91615703475195	5.40734133859426	5.99219371291106	5.38422308170759
L-Arginine	0.76116052340587	1.20924295121587	-0.581894644174026	2.34981321740081
20-Hydroxy-3-oxopregn-4-en-21-al	4.67161315496595	5.24626012237079	3.43597012001858	6.89524816617792
L-Phenylalanyl-tRNA(Phe)	4.30157445375612	3.90698978801362	3.30781582098314	4.37356028512345
Abietinol	5.48181827947562	5.65465321218778	6.19904008083574	4.5729657391791
D-Altronate	6.03333454355867	5.95195820289741	5.6920719234931	5.78270462613202
3-Sulfopyruvate	7.21538444838624	7.06919416186309	7.92693956056963	7.68338513655632
ortho-Vanadate	3.26539661658741	2.33596340502381	4.42629224152829	1.17346676878994
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate	5.00229189507966	4.99605613882178	5.39284421269527	5.83956966149552
Phenylacetyl-CoA	5.81094418066227	5.7886352544176	5.88473374970494	5.16407514057433
5,12-Dihydroxanthommatin	4.20916464197122	4.37886178981428	4.91328422528636	4.46770274314276
m7G(5')pppAm-mRNA	2.75199891783232	2.45251839220862	2.82166116173627	2.68877591162502
Enalaprilate	4.0317477118645	4.06095845771563	4.76534637044222	2.996731977836
(R)-Coclaurine	4.11617423443171	3.72681657765957	3.86212229304251	5.8477410048576
Hydroiodic acid	4.63191550629211	4.73527323004115	4.67006157047012	4.70488026538688
3-Methyl-2-oxopentanoate	3.63873060417136	3.25114081741328	3.26149141666881	3.00375587763927
Indican	3.67062001953145	4.40817565897112	3.20850478090346	5.29215916696741
Makisterone B	5.23592512240576	4.86110141773862	5.09875834404807	4.98866752831321
N2-Acetyl-L-aminoadipate	4.64790575550574	4.76329290401738	4.52076743006504	5.24045542928344
Chloroform	1.48909958714996	0.767847280098279	2.15459400911705	0.243348914115297
Levobunolol	7.85510691304643	7.85920264740193	7.84222432778572	8.65062136344252
Metoprolol	4.88036771937859	4.53201183345528	6.81061226930872	5.25128589989105
UDP-glucosamine	6.12709534461481	6.36068276264367	6.54323924425558	6.81076176724914
1,2-Diaminobenzene	3.86204712146197	4.07887097343626	3.70449353167598	4.3633800851498
trans,trans-2,3,4,5-Tetradehydroacyl-CoA	3.67238907638172	4.02444871151001	5.08368955406013	3.19991261503406
Iodine	5.12524121064585	4.9628108305155	6.33807714328108	6.03930712776508
Photinus luciferin	8.6837055418211	8.01024361306792	8.3460769506848	8.68699734502991
(S)-Hydroxydecanoyl-CoA	5.6490500726354	5.34921049326764	5.84430515142952	4.58105243500576
2-Dehydro-3-deoxy-L-arabinonate	7.56556959650199	7.66954278237579	6.43301405508882	8.53417912320379
Rifampicin	3.08052256674503	3.2078287067861	3.46497560908931	2.3722135224565
Lauroyl-CoA	3.47977420407085	3.60695869630721	5.44844961214659	4.34413972140737
1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane	3.56559279175896	3.43843827721839	4.38097849690429	4.38749750194992
Neriifolin	8.65673223556102	8.46758265841409	9.11196994233513	8.20742144791284
alpha-Terpinene	4.00460760059806	3.80908764660068	4.5664622682698	2.96212251258114
NA	3.45594202840534	3.38410009906889	4.5622495767091	4.49568359850581
(24R)-24-Methylcycloarta-25-en-3-beta-ol	4.5594124424422	4.50011851326815	5.09714718587396	4.87902059525786
4-Guanidinobutanoate	4.96521774714176	5.0531152525528	4.25152804262488	5.6700035205177
(6Z)-Octadecenoic acid	6.24275145165263	6.89345456513503	7.82156895205219	7.87453499397702
di-trans,poly-cis-Undecaprenyl diphosphate	7.5644480814926	7.01352591536129	8.20255891925295	6.69551717063372
Pyridoxine	3.50580642430955	3.73374897879273	4.91809308687924	4.05547018525517
Gibberellin A19	3.82914198611801	3.36966291589721	3.18077952393898	4.67401596868686
Colistin sulfate	7.07383174720011	6.5753716512912	7.11045305209169	6.22288917274469
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate	5.94637654357083	7.36606586765698	5.39594701855207	6.82579421904473
Taxifolin	1.09657829101919	0.716912893299173	0.211777098572747	-1.70096759806581
Podecdysone B	5.31517537511661	6.042818360724	4.95503819761997	6.95485646230434
myo-Inositol 4-phosphate	3.51988169329126	3.25630598707279	3.74808855555454	3.08853419240771
N-Methyltyramine	6.60383881325266	6.25039944983907	7.81010364575797	5.20868155988124
(E)-3,7-Dimethylocta-1,6-diene-3,8-diol	2.99808079470271	2.01979131345232	2.67411873292898	1.42861036927356
NA	4.3724075722073	4.63915242941176	4.84266824769315	6.1016281396339
Adenine	4.44984592926773	4.25474481522343	3.58054560560008	4.41933756799476
Deoxynucleoside phosphate	5.54814220887561	5.62895557996972	4.42954280166579	4.00028071008717
12-Keto-leukotriene B4	7.37049021197154	7.20736097929515	8.4251054005498	6.53885806806474
Acroptilin	4.9109438172496	5.19362357483323	5.8791681933915	5.12589494342098
N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate	2.54643728065116	2.69341909762185	3.61664457697399	1.65133638502024
Oxycodone	0.89063730211351	0.350470739611342	0.0534173590186164	0.00746925843590718
3',5'-Cyclic AMP	3.72214969526637	3.46943205277427	5.32425454570563	3.00349800594069
3-Hydroxy-palmitic acid methyl ester	8.73395775244043	7.84752817983845	8.42290825014927	8.55599315584031
Aristolochene	2.6399761793022	2.30935620271278	1.3121575164832	1.88616734634788
(R)-2-Ethylmalate	3.01082285087714	3.64180580591336	2.00295732275366	2.89257412173247
Vitexin 2''-O-beta-L-rhamnoside	4.27288889205839	4.17841836096941	4.31641373606729	4.74628046907665
3,6-Dichlorocatechol	4.07771754775326	3.65578387579632	4.94689090796421	1.25353248045839
Triacontan-1-ol	2.3599721322572	2.25497816299365	3.31678582978265	2.38820697159905
4-Hydroxy-2-butynal	4.27960591015581	4.98095361264611	4.67533093580697	5.2946697287787
1,2-Dehydroreticuline	3.38784009067649	3.11736412279706	3.72326648426298	2.96067317408451
Brevetoxin A	3.13780244676289	3.68204924964157	1.7315081900343	5.1804849684632
Guanine	1.96377012544557	1.76836397242791	2.06713175429249	1.30923837956296
Cyclopentanone	3.39147939695113	3.18401063625889	2.90780166671306	3.38058159890543
(S)-3-Hydroxyisobutyrate	3.7664657400442	4.11510429681421	4.01361452884408	4.71960265927107
2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate	4.58193866252051	5.04294284616025	4.43891906519261	5.72837218871969
Dolichyl diphosphooligosaccharide	3.63397754906426	3.51160765848723	4.78143479080376	3.49394249178703
alpha-Cellobiose	8.81457161946434	8.95210680107234	8.89665423097713	8.86872441909704
Tetracenomycin D3 methylester	3.58023234065817	3.28936457790931	5.73096452189555	3.60236977844871
beta-Chamigrene	5.96404510970941	6.39402940721316	5.77142607009882	6.90781616066045
Diphenylamine	4.19239260309424	4.56038044439495	5.60107727635297	5.02856446925402
2-Methylpropanal O-methyloxime	4.93388352826632	4.35504745445549	5.14613483528898	3.62158820495575
O-Acetyl-L-homoserine	-0.210461527037042	-0.0387361835912703	-1.46446453976689	0.964378534337011
2-Indanone	4.97322006560236	4.2749936163997	6.05358511832993	4.97299839950599
3alpha,7alpha-Dihydroxy-5beta-cholestanate	6.7959525249781	6.46077096235238	6.6567589623401	5.73539803338245
Pyrene	3.28569950765763	3.0426825682678	3.41424666026638	5.65302747086031
Ifosfamide	-1.46522084735977	-1.32399414782624	-1.12449341369662	-1.61693289178569
(-)-Columbianetin	4.70122637835062	5.07743854005324	5.53964493071051	6.48036554797563
Psychosine sulfate	4.27645257682758	4.57883245011246	5.93328297426127	7.83905294518485
D-Glucarate	5.28036181031266	4.74419751627192	3.44544420313758	5.61433710070603
Nona-2,6-dienal	5.63119039041996	5.08176152847364	5.69476667121317	5.01612688676645
Chrysene	5.40745656313174	5.23339586377984	5.24740538479242	4.37709339543277
Permethrin	0.644392173452711	1.73042651817203	0.160550859052882	-0.119537406868436
(11E)-Octadecenoic acid	2.24690327208171	2.25131715052277	2.49099226970373	2.15959295431721
N,N-Dimethylhistidine	3.58689606637143	4.60324246425983	3.53610449612103	6.07149277370808
3-Dehydrocarnitine	8.48894375363696	8.50054466748997	8.31571483263898	9.23551505609547
3',5'-Cyclic GMP	6.52726065587077	5.8205110597834	6.70258390516071	5.56255192217742
Chloroprocaine	4.98587445126113	5.08486555160373	5.70884604470599	6.62726767588986
NA	7.51690439375844	7.04724501864042	9.13955541160382	8.67868362378528
Ceftriaxone	5.53973287329095	5.08549888023437	5.07671322339361	3.39648686325861
Oxyacanthine	7.89906100832206	8.26267928965495	8.13246439133914	7.49068667335191
2-Oxopentanoic acid	4.6395917496511	5.03370554302026	6.91364911071982	5.21034490870713
3-Hydroxypimeloyl-CoA	6.16346357670894	6.55973230870379	6.79521303974239	6.50203416626306
L-Histidinol phosphate	7.4165650301254	7.88181102071409	6.81033080128435	8.40326994847339
Phosphonic acid	6.94039676114079	6.19351550799988	8.29730585743888	4.58350733025733
Prostaglandin D2	5.32477790612399	5.00991534629154	6.67198512462468	5.09811672185959
1-(2-Carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate	4.34967033117989	4.39597323743518	4.23517959983121	4.48471646972202
2-Aminomalonate semialdehyde	4.65372104940295	4.52386766770654	4.69268372889935	4.24005616468393
2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate	3.80027908390608	3.82748562661811	5.90341322329199	5.53511552462488
4'''-Demalonylsalvianin	2.52636413577545	2.32710154874989	1.34870856273974	1.57407370681737
Cyhexatin	2.94423460412566	2.69300668963496	2.87220289437833	2.11880899359006
Cobyrinate	4.58855305731958	4.93696337570848	4.17595804420205	5.83121476814925
Isopimpinellin	1.93451127988395	1.19758848657039	1.26329960044976	0.490267588732426
Orotidine 5'-phosphate	6.24664430876191	6.11298095679769	5.49415705222862	3.2490934518728
7-Methylguanosine 5'-phosphate	8.07319033509551	8.21405785432531	7.86435832963643	7.66708758453366
Gibberellin A3	2.98626551411673	2.82302778933129	3.95981727341524	2.51776636698477
17alpha-Hydroxypregnenolone	6.4229793080709	6.45334576740543	4.98065408240168	9.37780622048277
1,4-Cyclohexanedione	6.37658228998441	5.84417901322356	5.80294215317771	5.36566567434855
1-Deoxy-D-xylulose	4.2880916150638	4.59222691334489	2.69307669571654	3.8668726770534
D-Mannose 6-phosphate	5.53262007678498	5.52206892592513	4.48745747790172	4.94319142058414
3,6-Dideoxy-3-oxo-dTDP-D-glucose	6.7271597986193	6.26259551228326	6.39894725804277	6.20967926265597
Diethylpropion	6.89268541964057	7.22563345316599	4.98877429437124	7.1098181691557
NA	6.14963381143973	5.72331350684402	5.96129564885838	5.38268901773689
4-Chloroacetanilide	6.86088401136746	5.94941916301352	7.468286456989	8.47438254326494
2-Oxoaldehyde	5.06159443970891	5.18173748324392	4.7260271522652	5.29283442787775
7alpha-Hydroxy-5beta-cholestan-3-one	4.2353735965285	4.03339866163509	4.49951715290086	3.8043118779426
Imipramine	5.86130504128425	6.39648047075398	4.24677538721373	6.40806108188343
Tetradecanoic acid	6.53459293496803	6.43715863576043	6.37102644556641	6.77665645105568
(R)-2-Hydroxyacid	5.19953556821947	5.17540907060332	5.02812847663353	5.7479389790315
NA	2.89873828410388	3.21795266200142	1.73994350991584	2.27295626279004
Neoxanthin	4.251714651243	4.06573613346563	4.90112410864937	4.8083663790053
5alpha-Cholestan-3-one	6.71960074416376	6.87265345487555	5.39714945832946	7.11085877549564
1-Octanal	7.14128585775094	6.98847465530891	3.87878074055308	5.63870394468433
beta-Tocopherol	1.92494099988399	2.31548536459682	0.886631695445114	1.26090480893516
2-Furoyl-CoA	4.05621578357636	3.67658916511216	4.88151027144687	3.44589900312712
Dihydropteridine	4.91449237802859	5.01507115650098	4.38896420632844	5.34020986303948
Taxa-4(20),11(12)-dien-5alpha-acetoxy-10beta-ol	6.07999080302075	6.11114253167717	6.4290931840637	6.6894786410651
Quercetin 3-sulfate	2.67382257869095	3.02700570010241	3.46792498060404	3.41497206921064
UDP-galactosamine	9.03405067527315	9.27675819039907	8.9910204202412	8.6651563928763
Dehydroepiandrosterone sulfate	5.95617713345476	5.89231480626973	5.73763273695736	6.82710997535946
3-alpha(S)-Strictosidine	7.46114351488948	7.08525075463296	6.10572557978232	6.8340997179132
Propiconazole	4.30144639191393	4.49320430036955	4.881686386223	6.54719122523299
(9Z,11E,13E)-Octadecatrienoic acid	4.35361185401215	4.22599914705712	3.40019844232078	6.54643738466484
Dimethyl sulfone	6.12372805608414	5.90727231787362	6.12512577230437	5.04903767370338
alpha-Pinene-oxide	7.74197548414529	7.10195080179431	6.63011651521033	7.93038446992052
1-Octanol	6.57978326036856	6.40036785299935	4.83512683375903	4.20195792648184
Psychosine	4.03779356266865	3.31345959231461	3.98310980292303	4.06789909272129
Bicalutamide	5.48248917060813	5.85380935508635	5.47213356615231	5.19289217440898
Glyphosate	6.05053938680677	5.35809684695677	8.095623517875	5.73970903774928
Prostaglandin B1	4.77593259995435	5.00897312061537	5.37463269274153	5.76440874310408
Acetyltropine	7.27038666300902	7.05536975072188	9.33316769132005	7.60917483946467
3-Methylsalicylate	7.85452111478334	8.16094011777526	8.46670911795386	8.37689799587267
L-1-Aminopropan-2-ol O-phosphate	4.57163880000542	4.7818915177448	4.84391320817455	4.07425745501229
1,3,4,5-Tetracaffeoylquinic acid	7.71894440349931	7.39318951667566	8.52792389568916	9.46370605514449
S-(2-Methylbutanoyl)-dihydrolipoamide	3.09537920068536	3.58398730886802	4.29765621192963	3.94811073300926
(4S)-4,5-Dihydroxypentan-2,3-dione	3.6039812660736	4.14843097612122	1.62920538619838	3.99586207784444
Ribonucleoside triphosphate	8.38801222943623	8.31821667160476	9.68086090496174	9.48212218716677
EDTA	4.08127898768499	3.58311119178416	4.69426064834811	3.57032012957227
3''-Adenylylstreptomycin	3.85788091734253	4.05376716754516	3.03010305721054	5.72164207222534
Pyruvophenone	7.12118460856129	7.12510099909704	7.54062149983332	8.33712953293427
Adenosine 5'-phosphoramidate	8.43698194551765	9.05696577384417	7.82174979847896	7.15819722172967
Sedoheptulose 7-phosphate	6.90087638967501	6.65402175410789	6.21455735808854	6.95527196819436
(3Z,6Z,9Z)-3,6,9-Dodecatrien-1-ol	0.169200992798678	-0.339645885142006	-1.2514928626068	-2.66565399008338
Hydrocortisone succinate	6.92310303429921	6.56478002043884	6.36086283314643	6.6592256537522
Oseltamivir phosphate	5.98543969047305	6.08708350411613	7.81197779814419	7.18183957831885
Antipyrine	6.04130199194373	6.60664991160862	6.28108195271824	6.92825451321575
2',3'-Cyclic nucleotide	6.08805078393927	6.07880238013785	5.09256636635768	6.81477796632214
Xanthine-8-carboxylate	1.82800063376312	1.99249541944943	2.87972540307804	3.14480252319798
Chloroquine	4.93234768919267	5.19184007337204	4.64433274094957	5.88020898752203
Methyl salicylate	6.79098648933262	6.81573149173041	6.00763249154361	5.31140066894057
2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate	2.63494699949158	2.99618562071665	0.92565196651951	3.23318172168986
Tertiary amine	1.58971700555756	0.928749000485914	1.87672872943343	1.83812424688073
1-Naphthol	4.50934325394713	4.42012953009058	3.37698260591311	4.48090912676489
9'-cis-Neoxanthin	4.80988692695084	4.72201500294309	4.79744460397744	5.02104855897518
(R)-N-Methylcoclaurine	4.01490280689635	4.22358085180771	2.5471471315828	3.48754800897678
4,4'-Biphenyldithiol	4.09971305048212	3.8415557357038	4.27936775928402	4.29071737786603
NA	4.53797350651612	4.97876836091442	5.25504084547151	7.0215990258867
Gibberellin A29	5.69064226801282	5.36484598158369	6.15770330983236	6.07852669323963
beta-L-Galactose 1-phosphate	2.61685437888217	2.84123017113528	2.20569194754249	3.84337859707585
Glycine	4.33731020263407	4.56044232541604	4.42809608131648	4.23017460893761
N-Acetylglucosamine 4-sulfate	6.00148611992757	6.05310881396473	5.66387488215542	6.18642337762324
Succinimide	4.65304675099099	4.52452499203186	3.56214729419657	6.39198970819276
Prenyl-L-cysteine	5.51447908177973	5.55263779065486	5.69512512981183	6.25170700886147
Dibucaine	3.76234583579392	4.3626143372717	4.18669680771574	3.63960646026372
Yohimbine	2.78115608987795	3.00138400106445	1.51622796286783	4.86900543271708
L-Aspartate	0.659329544343707	0.849516711480186	2.03046096301166	0.938329534985144
2,3-Dinor-8-iso prostaglandin F2alpha	4.93739386437936	4.99114461931919	5.00970916566352	5.24192985994267
Trimethobenzamide	4.47920304990627	5.4116225082354	4.05473662823102	5.98927774665457
2-Hydroxydibenzofuran	6.06886094428321	5.84145109270647	5.22992692181126	4.65785779381802
Astaxanthin	3.88112126805353	4.24760709720549	1.16213105945363	4.12817010638086
Atherospermidine	8.21674037023467	7.92020497571712	9.14303258668471	8.3954920698432
2'-Aminobiphenyl-2,3-diol	6.11327950016426	5.86547287341102	7.16990035977772	7.72481944740924
Undecylenic acid	5.37124495483542	5.25118029518877	4.5845400292641	5.65454116690692
Anthemis glycoside A	2.92118338816085	2.3467728093414	2.24205565496009	1.80937154453696
E-64	4.273235915926	3.90812700460402	3.73533453234604	4.10775340371268
Alangiside	2.24621883403826	2.54128848672407	4.26404588697945	3.19499004957269
(+)-Neomenthyl O-beta-D-glucoside	3.92905452258171	3.82460146129978	4.06988167223581	5.07708538607
(R,S)-Tetrahydrobenzylisoquinoline	5.54966941934816	5.20635790638	5.54146313733548	5.00570309865081
L-Noradrenaline	7.6313911028861	7.1621239824527	6.83963489083686	8.13056165880849
Polyvinyl acetate	4.65900837781322	4.72832843395688	5.52875173087225	6.87009792105927
dTDP-galactose	7.89390729393444	7.71629175585591	9.03213914985447	7.25444402746792
Isoflavone	8.29442701008113	8.30208621257446	7.95859452474232	7.73012207624631
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate	7.02698285550321	6.73281686482295	9.89531624628055	6.43187970457523
N-Formyl-L-glutamate	5.10638247525933	5.20657476762557	4.73568834872479	4.35336090336818
2-C-Methyl-D-erythritol 2,4-cyclodiphosphate	6.98635441654377	6.19979476518593	5.72108890025238	7.24562026948158
Pioglitazone	1.68441849850899	2.36014161612675	2.5514419300641	1.40001810272366
2-Quinolinecarboxylic acid	5.28396940053355	5.44967909057762	4.74830605766773	4.76313199809047
5,6,7,8-Tetrahydro-2-naphthoic acid	3.65365224295696	2.8354913785175	3.77544956441218	2.47058047748559
Fructoselysine 6-phosphate	2.11620889838626	2.48453473629528	0.174410610915299	3.84540914529608
NA	6.66424858242014	6.69394387679249	6.04237716848108	7.03995273040983
Amide	5.51320992367947	5.01808366772608	5.29812928928008	4.87944515866472
N-Acetyllactosamine	3.62685976482341	3.66523391458008	0.915356444892125	5.2705754111188
3-(ADP)-glycerate	4.9692867793371	5.30253097418782	5.24068234995806	4.96002361341814
NA	3.28931670825752	3.14419369453091	2.68602458257	3.62581516315901
Lovastatin	1.25563671118666	1.63684500914402	0.0187261681631152	0.708106325020589
Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide	6.48211806692066	6.63254880197346	7.51596826684662	5.73172081244999
Phenylglyoxylyl-CoA	4.30770053819983	4.46563301044715	5.67750487066002	4.76525003850822
L-Tagatose 6-phosphate	2.21373449505538	1.56712527826943	1.59251138078068	1.15242936917312
NA	3.43725952487152	3.40220768041687	4.78344754036012	1.96633634553142
2,3,7,8-Tetrachlorodibenzodioxin	6.23397034267544	6.27743176280718	6.98835919496686	4.17142981260574
Dimethyl sulfide	4.4487846268755	3.7146912830597	4.14770507552679	3.8385524848311
D-Valine	8.20063126487184	7.91096501189072	7.61270165912031	8.25465192515821
Methylprednisolone acetate	4.70029705714811	4.03991843195758	4.1871578635894	5.93337664472358
Trichloroethanol	8.02228553741984	8.31597665463608	7.72391426764368	8.82050956790341
Piperitenone	5.83034482910469	5.98686877266384	5.429920260366	8.50168964098488
Sebacic acid	3.52384997729704	4.01989628472142	3.66842541458662	3.08077837416286
O-Methylsterigmatocystin	1.77915354690351	1.29175175856922	3.18390468918479	1.63815146588702
Daidzin	3.96327719689465	4.53736305166568	5.17475554513525	6.25379016124688
L-Tyrosine	7.36546378851554	7.8716717484495	6.8376798748352	8.34647471735109
Bufotenine	5.41919170145657	5.94704572438665	4.61130753092103	6.27800556124117
trans-Cinnamoyl beta-D-glucoside	4.58508518907274	4.19619045930437	5.17080656172945	5.00558162882767
Spiroxamine	2.77135240827248	2.93746392461175	1.97511670207125	2.77676031402441
2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine	8.67480825306307	9.05621445654498	9.54035658757323	9.21799872672371
1-Naphthylamine	3.60312911993371	3.50177878904324	2.64909446394711	3.86447848543826
beta-1,2,3,4,5,6-Hexachlorocyclohexane	6.76693334888361	6.01939406507693	6.69649285110997	5.21857882112238
Oxygen	6.61300794132913	6.6085447078197	6.30730264783614	5.75847551173608
Deoxy-5-methylcytidylate	5.69652351028744	5.28522482749677	7.18897635512687	6.54125843646544
7,8-Dihydroxykynurenate	7.69547625174906	7.27844391699636	7.37439965451151	7.61689016598741
15-Keto-prostaglandin F2alpha	3.72597063205809	3.51054646809001	4.89722223876894	4.11930574817894
Lactose	7.79783139938431	8.58414239182267	8.35633182164148	7.72226346081373
Thiamine aldehyde	7.46017143570888	7.83124171474788	8.04892709764221	7.78887671501767
Fecosterol	5.58789826274354	5.97553909770765	6.48117120606395	5.99983883669412
Dihydrophloroglucinol	10.9918395543711	11.8766750783384	12.8266977921568	10.8406785787822
2-Chloroethanol	5.20507634216026	5.6594511217617	5.06447173594069	6.99752772803382
Buprofezin	4.38999226447431	3.97449632377703	2.31343176634641	3.48859255923833
N-Acetyl-D-quinovosamine	5.55545542742478	5.96865757183006	6.36975481483851	6.34636756323103
Ciprofloxacin hydrochloride	2.0000774646519	2.12194291759542	3.65628703651156	4.57880846540735
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA	2.60762090138059	1.77486423154038	5.65762415763362	2.33823304286608
5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside	3.16188447724717	3.39535945410629	2.11231797629247	3.0228067613673
Qing Hau Sau	5.27521823773001	5.41453260462004	4.01993648679724	5.6749703212067
4-Hydroxyphenylacetate	2.92798730266835	3.54141793434551	0.693638663796881	1.6440932942118
3-Hydroxy-2-methylpropanoate	4.07200039891863	4.37881401294432	1.48886414784989	4.65172854628298
12alpha-Hydroxyprogesterone	4.96145163225387	4.7572806944534	6.12417711272193	6.16256181017282
Urate	7.25486710698665	7.56313159852007	7.91596325884457	6.40725138335243
UDP-L-iduronate	5.48920938102919	4.97592565715112	5.77274830138462	3.85835040264647
Macrocin	6.42333678381877	6.57864257443612	7.20799727245092	6.98995681852898
Gibberellin A14 aldehyde	2.52941649817863	2.38638769852901	2.32402293921562	0.789087320501648
2,2'-(1-Phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol	2.93364814140207	2.68198655622998	2.63258114039057	0.962549822988344
(9Z,12Z,15Z)-Octadecatrienoic acid	4.21138968806719	4.76178926040017	4.26686831209894	6.01588210244182
2,7-Anhydro-alpha-N-acetylneuraminic acid	4.10120162476503	3.85416781056469	3.2825181029104	4.00008415138723
Hydroxyacetone	4.51206485119063	4.66787638595767	4.10459281915727	5.24352069379342
Vobasine	6.84392675104996	7.49297114030339	5.21236089874494	8.32288099834411
Dextroamphetamine	7.99612712224297	8.14108150633559	6.91067699860005	11.2200161883217
Lophenol	5.5630684968851	5.95684546390962	5.56429650212898	5.56060653810886
2-Hydroxy-2,4-pentadienoate	4.91833705588851	5.73391461830316	4.29244675087212	5.34809000343716
2-Oxosuccinamate	4.93327574916561	4.48486903510531	4.93104277998957	5.15041722192237
1-Acyl-sn-glycerol 3-phosphate	3.67102179773936	3.68596372302179	3.48180288442608	3.37896413945014
Bilobol	6.88386339340934	7.41687156104911	8.23006806111978	7.39911491562609
Ethotoin	4.67139467626687	4.90689075693555	3.9362058315357	6.00244001634631
3-Butynoate	6.58094050777172	6.08863079029738	6.8486655070677	7.16150555778873
Arcaine	0.985893506173079	0.908647561528504	0.923742641809536	1.22416258103234
3''-Hydroxy-geranylhydroquinone	3.73510020426468	4.11694459571853	2.22594763901852	1.6264534312084
Acetyl-maltose	7.24894574172754	7.73249391748602	7.22074368626303	7.84336929507683
Poly(ribitol phosphate)	3.34826795812636	3.53282764548426	3.0253088337688	4.88980046155131
5-Carboxy-2-oxohept-3-enedioate	6.95335079316657	7.70139466451987	7.82981871482392	8.59910443853711
Canavanine	1.50604860280252	1.00558715719051	-0.355814171425741	-0.385089968953084
3-Oxo-3-phenylpropanoate	3.38499525673273	3.48954741030165	2.10849554894931	2.91821596993543
(S)-Methylmalonate semialdehyde	3.98983430520008	3.73033168052109	4.2620044512571	3.98459597681146
Tris(butoxyethyl)phosphate	1.93912599880848	1.2003428377995	3.25328205844111	0.709399404982882
2,5-Dihydrophenylalanine	5.41421622709743	4.94408326809739	6.4005082590212	3.64563545056522
2,2-Bis(4'-chlorophenyl)ethanol	3.87073100356227	3.70612381346807	4.81145462478186	2.20076335578406
(3S)-Citramalyl-CoA	3.87366471455768	3.94989838702841	5.14785407122628	4.58995778078421
1-Acyl-2-linoleoyl-sn-glycero-3-phosphocholine	4.4266519816606	4.88153770406303	5.10632119797892	3.38303020808023
(-)-Usnic acid	7.3373312841262	6.89326878578975	5.49086100741882	5.54868093096783
4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene	9.04351015023149	8.63190964525366	8.66869023388444	9.27690247775484
Muramic acid	4.4685229043015	4.52823498024109	5.97370757809505	5.76361285477906
7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate	4.84125416844282	4.72513622233821	4.47586299622247	4.99888853868697
Lomefloxacin	4.47946789837941	4.9144736081059	3.06692611785569	4.73949756707487
Terephthalate	6.30165301447348	6.70811637281154	6.56381067761794	5.55294741621501
Trithionate	6.91087213149949	7.26338221376247	6.77411176479689	5.70828710115085
13-(2-Methylcrotonoyl)oxylupanine	12.2487227058812	12.457769809254	12.845730397208	13.1390996507905
Raucaffricine	3.44580549929968	2.97433366216483	4.81557607037584	3.97101456547321
Hydroxymethylbilane	-0.0614537255460554	-0.0335587463435492	1.06830188398784	-1.41374170472985
(R)-Phenyllactyl-CoA	2.58369192704297	2.6090744813408	1.1556496574621	2.70854079060102
beta-D-Xylose	3.75716829958055	4.12413248161834	3.14847926458856	3.65265860015577
2-(2-Hydroxyacyl)sphingosine	7.81883383837986	7.3430156025478	8.93174746109913	7.99816123877286
Nicotinamide D-ribonucleotide	6.16034478259658	6.33895022070652	6.67760926092254	5.26283137850535
N6-Alkylaminopurine-7-beta-D-glucoside	5.4904709786772	5.43983223575048	6.01245909739728	4.96139688104578
2,3-Dihydroxy-p-cumate	3.63354565149267	4.00960721438789	5.16083777457947	3.45061978992985
NA	7.71596083435346	8.35714424356904	8.9314006717274	7.12435363127907
4-Hydroxyphenyl acetate	2.5632010652494	2.30529787158658	1.58293884727978	3.93640158412936
Edaravone	3.97976504316004	4.71086494137942	3.4119728790123	3.67254351947987
2-(Methylthio)ethanesulfonate	10.1721140964993	9.84348671956831	9.84218137241766	8.59026118812262
L-Isoleucyl-tRNA(Ile)	3.5218766668938	3.53193527233289	3.42884416940083	3.29882330262412
beta-Carotene 5,6-epoxide	3.33107683465451	3.82254017125171	3.50853095897233	3.63494242683063
Thiomorpholine 3-carboxylate	4.57436022399012	5.033743028586	4.85423917614135	5.47415310923024
L-Histidyl-tRNA(His)	5.10568395647428	6.29515160153665	4.70720130609441	5.58336857947184
NA	3.38175585723285	3.57981962226538	1.98479496289368	4.88517460182212
Isoamyl  acetate	3.13027949349446	2.95876170942937	2.45822356721178	2.77773785744599
17beta-Hydroxy-5alpha-androst-1-en-3-one	3.38833988733747	2.72655705675006	4.01532136560037	2.91250301111879
NA	9.66071690533218	9.66775199202524	9.81528484263012	9.37095640802847
Gibberellin A36	4.35178897465644	4.22006735892436	3.57015465098877	3.9448645434248
Octanoyl-[acp]	8.41984546848327	8.52129558754873	7.60930404216146	8.0856158289278
Indole-3-ethanol	9.56603203313721	10.0429185015526	9.83777163304975	10.8198347695132
Histidine	6.25364653607426	5.94917342667829	7.03254485439182	6.67971980134301
Coproporphyrinogen III	5.18249438909934	5.38238331973582	8.16270943963541	5.60934496090413
5,10-Methylenetetrahydromethanopterin	5.4711833559394	5.31929062959456	5.90445861821954	4.79561680616895
2-Amino-3-oxoadipate	5.27542353433178	5.50045618688251	4.89958215451118	6.35905562933221
Ursolic acid	6.64545510793944	6.77666618915861	7.70862372838971	4.44493277413458
DNDS	4.95714358243921	5.12075825963954	3.42809458180597	5.46629254433219
2-Ethyltoluene	6.1690981474756	5.87524200298143	5.34479337452789	6.1801439681934
Choline sulfate	2.46313613724915	2.11191447112933	2.10607430360865	1.76893915972577
Alizarin	1.52529969481499	1.58913282426672	1.66212554639193	3.44235141236316
2-Acetyl-1-alkyl-sn-glycero-3-phosphate	5.39306414285681	5.60339851485618	3.37438622225668	5.41571837259574
Glycyrrhizinate	7.04939935778184	6.89153916689518	7.95908939984464	4.68697000924088
Cholesterol-5alpha,6alpha-epoxide	6.29014607975779	6.69917731273891	7.50874518653984	5.91065274705291
N2-Succinyl-L-arginine	3.51638372623237	3.13663104623881	2.92588952390944	3.60717114943347
1-Phosphatidyl-1D-myo-inositol 3,5-bisphosphate	0.506279571550874	0.306441514354755	-0.248516706312864	-1.19332787426443
Granaticin	1.97602733250391	1.88530682811653	-0.151075702007572	0.879464608056611
Proflavine	1.27287986786107	0.596435133777349	2.14763802678613	-0.761380299671015
hn	8.08738064089009	8.47851140831667	6.14160308947965	8.07781656932858
NA	6.04421490241679	5.66261237704037	5.51972430972864	4.19873859126309
5-Oxohexanoic acid	4.60176979555861	4.32077446619654	5.34565163151993	4.24758472014576
cis-2-Methyl-5-isopropylhexa-2,5-dienoic acid	2.58150335393874	2.47660941430987	3.6915808691079	2.48207362074412
Fluvalinate	4.15627006965168	3.71670906309287	2.79211102825743	3.04685178779145
UDP-L-Ara4O	5.17351469838801	5.06954208705444	5.6714709830205	4.73136356774725
4-Hydroxymethylsalicylate	2.96754538095562	3.28157715857072	3.67729185189422	2.20182999001041
Tetrabromobisphenol A	7.08950490075195	6.62507124229311	6.08705428773596	6.47005788146766
3-Methyladenine	3.38643994995167	2.98761647711567	3.29556505719187	3.84207494028583
3-Oxotetradecanoyl-CoA	3.66262519154673	3.35666024834953	3.64396874026281	4.21245183559493
N(6)-[(Indol-3-yl)acetyl]-L-lysine	7.07509470709428	6.82301898210906	6.87527468520971	7.40518351655413
Hydroxylaminobenzene	4.32343193093694	4.07232518283905	3.55933220883671	3.48726197045331
1-Phosphatidyl-1D-myo-inositol 3-phosphate	2.16889890299849	1.96419943230578	4.1883991554182	1.81754939630325
CoA-glutathione	5.61377142660474	5.89238108143687	5.38877236844286	6.92147073408596
Metformin	3.67366997466244	3.12468774443394	3.801656457807	2.87654712869839
Chlorothiazide	4.48288890756464	4.94784081380359	4.47031998304697	4.74958349474746
Carbazole	2.87142387402634	3.4744237007597	2.78237455383552	2.02106915908821
3,5-Dinitro-L-tyrosine	5.39468953599681	5.46012355018791	5.21303768704771	6.23257422692278
cis-1,3-Dichloropropene	0.541722478475265	0.612392524789316	0.580561546537429	-0.103326109704514
2-Demethylmenaquinone	1.26817858905493	1.38110802825687	0.352576677750396	0.0258006191270728
Mitomycin	7.7553859540677	7.59728072051011	7.0084883567222	7.29589001632438
7-Oxosteroid	6.32182283915224	6.42658715489104	6.50754728253785	5.93333580430135
S-Methylthioglycolate	4.74410573732231	4.2017038394825	3.77182628979479	6.24330225596689
Geissospermine	5.52665948221025	5.78849539269804	5.74369215954366	6.73820524606802
Taxiphyllin	4.3610477782922	4.37625033367602	5.16853292701185	2.93680307596098
Gibberellin A15 open lactone	7.95707702167017	8.55945684418285	6.38437093009881	9.4815610566329
L-Homocysteine	4.86587593355509	4.27833218461997	4.08342807251534	4.72319462447462
Chlorophyll a	4.50619283243871	4.66077545252372	6.8343145400225	5.29634214703679
N-Acetyl-L-phenylalanine	7.282002579559	7.27097624431086	5.41194226045583	7.37054400645692
Pantothenol	7.15155612084386	7.35884419740426	6.96914183346729	5.67573101068386
Euphorbia factor Ti2	4.80603946177166	4.70271047994732	5.30332703715876	5.51078592393407
gamma-L-Glutamyl-L-cysteine	6.39462307367068	5.52608907026439	6.23157795753743	6.46069217267104
3-Phospho-D-glyceroyl phosphate	4.69389992727384	5.43560656624647	2.29686877683517	6.44163115542759
NA	5.75943373038788	6.43708517486882	6.01584770245494	3.9488434616396
NA	3.60818520875692	3.16290867254514	4.19253024775665	2.82081032794339
Dexmedetomidine	5.54981538202322	5.36226890449091	6.55648402603216	5.77523387836124
Adipate	3.77933541230629	3.51124498465759	4.34813633731644	4.27528373847782
3-Phosphonopyruvate	4.65971624239427	4.51322487663046	4.82380570287169	1.9013415705896
Penicillenic acid	4.08684988528476	4.40984022461627	3.84386910407225	4.7580058204749
4-(Dimethylamino)phenylazoxybenzene	9.58805658840859	9.62784536680595	10.0608238404645	8.32842922270423
Gentianine	5.27252086317445	4.42028886349773	4.8916632149668	5.82718810657709
IBMX	4.22781317715419	4.49623692772191	4.29957795361884	2.69361679089592
Alatolide	7.40088115356114	7.82422372941931	6.78105570312319	6.78956482162322
3-Ketosucrose	4.88948645110351	5.23180138274827	2.73834253381844	5.40023292169221
Piperacillin sodium	5.46477288396363	5.62304697513212	5.86656277009994	3.56008812590723
N-Acetylisatin	3.65536849495036	3.87003036318748	4.94315961274998	3.80450374631983
Dorzolamide	5.02132292219413	5.12602004839003	5.22801348086718	6.99170791223143
Oxalureate	9.65633372960324	9.94871475996109	11.2832713107245	9.62934316934959
L-Xylonate	5.11945382855944	5.39533427479275	4.75203900182929	2.96552593747786
N(pi)-Methyl-L-histidine	2.10612107981555	1.68530845362386	3.44194195629554	1.51648899063651
Nitrite	9.40072305563334	9.14669673215999	9.18142137656393	7.95435327320161
Vinblastine	9.65481089474194	9.38268802525596	11.0073130494384	9.20529543514258
Veratridine	4.0723446729149	4.46035616398351	4.99861052438417	4.94289142192833
Nitrous oxide	2.54857569662147	1.80313022255068	2.01235909454074	1.37068034372544
Amitriptyline	5.28668258181647	5.03935599765311	4.9517815723474	5.55937684233718
4,4'-Diaponeurosporene	3.9405374649896	4.54574269615698	4.26270913832256	4.79584689388034
Dihydrocubebin	5.67527873812269	6.22757842463867	6.89280988110977	5.3805930925534
Xyloglucan	5.21937908296289	5.03784509633087	5.73266791526217	5.36503959492117
1,3-Dichloro-2-propanol	8.02356050381275	8.05585563954124	8.83164350685765	6.87908384487219
Chlordane	5.01918335855525	4.56298598342484	6.05560589318229	6.10901825720488
Succinylcholine	4.67362371104138	5.18645802881605	3.66819328818186	5.38834791160831
17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside	6.43136839679995	6.39332469738105	6.13463538717488	5.40749084670739
Berbamunine	6.36984488913804	6.99070070383171	5.73904949338638	6.90558159247374
Heme O	4.89454385591991	4.8416793953481	4.28384752859408	6.54837695113306
(R)-3-Hydroxy-3-methyl-2-oxopentanoate	10.572386163087	10.415306270315	10.478636535497	9.82655408635281
L-Ribulose 5-phosphate	3.47586633507033	3.47377906058417	2.13105357707832	3.63681643863233
alpha-Eudesmol	2.94549170424465	3.49471258669566	4.83320382283445	3.91682116422235
1-Formyl-2-indanone	2.19906206768667	1.76118452509629	2.21491364555088	2.02425340693214
3-Hydroxyoctadecanoyl-CoA	2.37816500210175	2.66903643841	2.07383767322281	0.847009185813847
alpha-D-Glucuronoside	3.03830865825326	2.8773994817942	0.673136407928253	1.79623203477576
Palmatine	3.79116578170865	2.88465874312421	3.34825049407823	1.30479998527496
D-Norvaline	5.55031941218951	5.07979032550707	4.79585450201558	6.68797680694705
3-Hydroxyindolin-2-one	4.59517283877261	4.56899708754702	3.57331482663061	7.3203055187745
Butenafine	6.08563165785698	5.87105744170154	5.67588218598386	5.60868418846626
N-Acyl-D-mannosamine	1.74656835328023	1.7999274790375	1.6395543248017	0.386657548919656
3,5-Dihydroxyanthranilate	0.260265887057112	-0.0952435423191161	1.45407749930929	1.55711254840767
N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R	3.27421579625172	3.0666998431615	4.61291875686443	2.72769155994852
N-Malonylanthranilate	5.74126539907847	5.6874120220515	5.83679018778226	5.4805397728278
L-Proline	5.55821405362326	5.28350027795461	4.6269998906048	3.87622527802212
Maltohexaose	4.8735012802823	4.86440466602052	5.95110230139147	5.47974317056541
Formylanthranilate	6.50777737816526	6.30996789309347	7.23926058239277	8.03138267691495
Glycerol	6.35608939228272	6.66371362119363	7.14543820795476	6.99103115312588
3-Fumarylpyruvate	2.92442513701464	2.6772850475183	1.60990368800875	3.69515898121327
1,2-beta-D-Glucuronosyl-D-glucuronate	2.82787920759692	2.12693754935333	3.02836641419467	1.58808812047407
4-Hydroxyquinoline	1.63373828280798	1.57287902867631	2.01456864074258	2.32281961491513
3-Oxo acid	4.94477710205683	4.59363447733265	6.09106301541708	6.19175613080503
Debrisoquin	6.94838376832911	6.88927219960086	7.80670818452891	7.75893843838418
5'-Phosphoribosylglycinamide	6.08930533555581	5.93771890664692	6.61529910708026	6.4730299266015
N-Benzoylanthranilate	5.27919121249325	5.15779069434736	6.71839926059656	4.87592253552051
Toluate	6.28279074899626	7.0484780557873	5.88487608945266	6.48094803712097
Physcion	7.47678675285342	7.56206893711523	7.24174253181334	7.9852092595968
Comphene	6.13310247480362	6.02679760159323	5.07491264085134	5.80952803161628
N8-Acetylspermidine	2.30321399425286	2.73952167498679	2.06227744995186	1.26186950190919
Erythromycin estolate	3.5549639740705	3.52627174995263	3.42895954642055	4.85574839923293
N-Glycolyl-D-glucosamine	4.80709944547283	4.26760158642322	5.91164870845612	6.10176533641502
Tobramycin	3.74718198266351	3.74532067538813	4.67882628257765	3.49366506424463
10-Hydroxydecanoic acid	3.49541478930646	3.3338007688033	4.26183887624498	2.67134864484504
2-Methylbutanoyl-CoA	2.54515504639997	2.77407704063908	2.13015856738434	3.0003981648233
N-Acetyl-4-O-acetylneuraminate	4.65737458653714	4.28306955925217	5.39459581855068	3.35337862399847
Lathosterol	4.21087305317359	3.92909343960204	4.54566451954524	3.367497535061
Phosphatidylinositol-3,4,5-trisphosphate	1.5328116189771	1.23053789374213	1.63470317621829	0.838617269031372
Veracevine	9.60151127151736	9.70835174397696	10.590495537073	9.71237925557579
Mefloquine	6.16862861566567	6.29711749429195	6.40919281469123	7.04864319852413
(2R,3S)-3-Isopropylmalate	4.41021744287822	4.0495461242709	2.97216551501753	2.22316983695383
alpha-L-Arabinofuranoside	9.42319101726985	9.6697726303058	9.22915080885964	7.52028290775627
Amylose	7.94541132864528	7.83501435779558	7.07175141717352	7.68573256905246
Avenacin A-1	4.18687295046866	4.0241703390998	3.41746033477289	4.13686566057089
(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate	4.85114172818366	4.68580370957282	5.38845452352018	3.18632155719985
Voriconazole	5.2747999840439	5.22932266205668	4.21001737605257	5.69024971668521
Butanoylphosphate	5.34625540686908	4.8491016281895	4.66430502686902	5.32076826073421
(+)-Quercitol	3.57208167279665	3.59200352735044	3.92204193404744	2.21359220297826
UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose	1.78101248648762	1.5951569035568	0.663868391400053	1.94704883402221
alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R	3.29446350922414	2.93430413511979	4.85883676465841	2.50852009911204
Guanosine	3.34169857971142	3.96006517251617	3.46753711429244	5.95131200255145
Chrysophanic acid 9-anthrone	4.81732762311308	4.81799396881384	4.52062743018893	5.93597730048241
PD 123319	3.8974254403707	3.96848220504505	1.69845445942364	4.53225972903521
S-(5-Hydroxy-2-furoyl)-CoA	4.4039096438456	3.99550713392791	4.40623272895933	2.5906405253696
1-Chloro-2,2-bis(4'-chlorophenyl)ethane	2.4738058349192	2.67568231482989	3.61820771203093	1.07467080397014
Dehydrocholic acid	7.17553324275649	6.96536951053685	6.16030521536554	7.80050665078888
cis,cis-3,6-Dodecadienoyl-CoA	6.33129799387958	6.43516372840248	6.82389396014058	8.39733157442577
D-Alanine	2.90420820654597	2.8207006298502	2.04428720963543	3.69474114734392
D-Glucuronate	3.39329183616321	3.9011625860479	3.67549041441677	3.11250100831418
NA	-1.12008422523905	-1.35814342634911	0.415025932909886	-0.169281739935378
Tulipinolide	3.0572483562618	2.68169227773042	0.673164106766478	3.66093680992166
UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate	3.47629740783405	2.77245376602563	3.01986456864388	2.21821851585768
S-Acetylphosphopantetheine	7.91321405816991	8.68919741650022	8.25356304265681	8.64843456845727
Amino acid(Arg-)	10.3911671810866	10.6234698479381	11.2151244590054	8.89606719257903
Glucolimnanthin	7.32545159311509	7.89089049992678	4.95627584128535	7.56985042558239
Sophorose	6.46983589869585	6.47819509040894	5.08647652237624	6.65528652322636
Bixin	4.1632263158831	3.42275299758339	2.43247048664484	4.75098060212606
GDP-L-fucose	1.31992116548589	0.717923920226093	1.93386884590719	1.5536522384834
Glucobrassicanapin	3.6678316142103	3.3634228662572	3.35709954152833	5.12999302718257
Mercuric chloride	1.17827803650224	1.11575426953745	0.640125023475123	0.1214500328672
trans,trans,cis-Geranylgeranyl diphosphate	5.9439365765967	5.47855090519058	4.06814515975927	5.03926923944615
4-Carboxy-2-hydroxymuconate semialdehyde	4.27908250546205	4.86976838781014	5.87726642195088	4.20334023829685
2-Maleylacetate	4.96233620583872	5.28810317856693	4.717938056211	5.30256001359994
4-Methyl-5-(2-phosphoethyl)thiazole	3.06599481313292	3.14339249315113	2.69490094753559	3.53432552155156
3-Hexaprenyl-4,5-dihydroxybenzoate	0.973053644775297	1.20029312411149	0.128006057944427	1.68230608950208
Chondroitin	9.4647233507297	9.94736768374358	9.08644830468677	9.3415082510049
Riboflavin	5.31546058704462	5.72757669529469	4.51698931189275	5.83375577739342
Dichlorvos	3.62522307620393	4.37301559982136	5.04102951973884	4.76348399491384
4,8,12-Trimethyltridecanoyl-CoA	6.90997722585041	6.98686106515533	8.13161525180214	5.57535882960439
N-Benzyloxycarbonylglycine	7.1938387612088	6.85259466015925	6.55089483002839	5.49360797659562
Paricalcitol	2.53902459693866	2.38848785944276	1.49256391604892	2.84350906180749
5-Pyridoxolactone	2.87390372395832	2.63592410916278	1.83118059101521	2.32736856260333
Quercetin 3-O-glucoside	5.19931033889838	5.624987875375	4.9799634455856	6.68991642011938
cis-beta-D-Glucosyl-2-hydroxycinnamate	8.39825711834578	8.61125975560688	5.91639128594786	8.7416314829486
DIMBOA-glucoside	6.70418998849134	6.5196731628349	7.62081478805394	6.07990875899198
5-Formiminotetrahydrofolate	7.31271146856541	6.75372573601255	7.18507105526117	6.58145962843386
beta-Santalol	3.9305350432449	3.66346955883957	2.83816683658654	3.06837968814625
Phosphoenolpyruvate	1.54401419590572	1.24447813761388	1.29995037480686	0.596085339471973
Sulfatide	7.12429087187556	7.17407585684926	8.67768447280118	7.75308327719006
Salutaridine	6.11224268171104	6.09469952670473	5.73000059927193	6.05983064887514
trans-1,3-Dichloropropene	5.12317427054293	5.09119093992041	4.66771582444531	6.04366256268836
Erucic acid	6.13476140866721	5.8155880702991	7.48408323643061	6.37104530302008
Acronycine	6.06487740211606	6.79619472515818	5.76201728073722	6.87215695710641
Malonate	3.11718670108544	4.21591499775458	3.81579650617262	2.10573920489023
N-Methylhexanamide	5.93073095446892	5.92144366084503	6.26139802813324	7.19067922021828
2-Hydroxycarbonyl compound	7.2177807360653	6.9006478297823	8.71803095203131	6.74725432185515
TES	5.57906195686123	5.27168067805214	6.66355183556764	3.36601702492727
Cefixime	10.1285310005773	10.7054205981064	11.1895991378629	11.5858755041158
9-Hydroxyphenanthrene	7.45012743867496	7.32451578458211	7.6120669345108	5.87424687205553
GDP-6-deoxy-L-mannose	5.25051219069132	5.36997284394193	4.18384906580683	4.70525434303094
Dolichyl phosphate	1.58690843058254	1.71446989710928	1.3911427420816	3.87416934130803
D-Alanyl-alanyl-poly(glycerolphosphate)	1.85445111781915	1.76835979411864	2.04750568096988	1.01435305326119
Talampicillin hydrochloride	5.8736785467847	5.7731706567455	5.7396112645402	7.39654809840778
Gibberellin A4	4.86812648474601	5.35017853787112	5.13248135622357	3.93431541892707
Paromamine	5.62697208059453	6.38123997526391	3.78750272173153	6.45068472357137
Digalactosyl-diacylglycerol	7.44991240730644	7.81227285973927	8.67412209807361	7.82978892780824
2',3',4',5'-Tetrachloro-3-biphenylol	2.53333101650795	2.85525505616907	5.1293041893405	2.76157024537078
Inositol 1-phosphate	5.62810365569624	5.80327560675939	5.73289007250907	5.53616815525401
Acetic ester	7.12947849500351	7.24433638276994	7.57680639804232	5.51041023354293
1-Hydroxy-2-methyl-2-butenyl 4-diphosphate	4.38264260684045	3.95415122714076	3.74263021088668	3.2203315270387
Propoxur	7.20678889272984	7.75593434804663	6.7210810202225	8.45470032414904
2,4,5-Trichloro-2,5-cyclohexadiene-1-ol	0.74635114119519	0.680657522078092	0.327406459518164	1.73136103508196
Fosfomycin	3.8757842738907	3.55940444797552	3.48597585155982	3.0646718875094
Itaconyl-CoA	7.2813288547803	7.166934135441	8.55013132961425	7.46060469239862
Anisomycin	3.6223633221476	3.59311856789688	3.96946516980401	2.49853637017557
N-Hydroxy-1-aminonaphthalene	5.84848996853274	5.32781450588646	6.22141300892986	5.492122361884
Clemastine	7.74309056427114	7.53502101699743	5.83819182402417	8.89534126404083
Mestranol	1.44994187406301	1.51563691484547	1.51023546164087	0.738077994441115
Taxifolin 3-O-acetate	5.83693128119046	6.01872396383469	5.96951636310225	6.45901553822924
all-trans-Pentaprenyl diphosphate	0.819545890526932	0.286219613958197	0.100519589425329	2.04617348502585
Testolate	1.15224260299743	0.51697900822289	2.23502093299492	0.422853167195799
Glucomannan	3.62743151949997	3.689397055884	3.8356213860937	3.82794056367626
N-Acyl-L-homoserine	3.25371659843697	2.95483203640163	2.56142004513586	3.60787147782249
Atropine	4.4356161962561	4.97300045036815	6.13906859550644	5.407376183284
Phenylpropanoate	3.98489051046905	4.1305345876806	0.93686404636825	4.09179871963645
Globin	6.765455919329	6.43410725609841	7.43689694667006	6.81348837191439
1-Methyladenine	5.88257060351577	5.25304990365358	5.71286726177875	5.54737920808055
Cytosine arabinoside	6.71582235536001	6.33323750134114	7.94585314851058	7.78684191001211
17alpha,20alpha-Dihydroxycholesterol	3.18136401602957	2.99756611979332	4.78118504142517	2.06053875533756
2-Hydroxymethylanthraquinone	6.01921560400059	5.74894148633821	5.87769135791402	4.7056131973371
Pyruvate oxime	6.43324964659384	7.17024594291243	6.28225265141057	5.73534772085062
dTDP-L-rhamnose	4.60529627876943	4.87749853744103	5.68089187543713	3.96895531306488
4-O-beta-D-Glucosyl-4-hydroxycinnamate	7.66851458403491	7.4171985530651	9.85459152293049	6.8759556741225
Stigmasterol	4.89470389364889	4.42189455252787	4.53523080851728	5.25711666907001
Oxytetracycline	6.48900416344285	6.29055827614749	6.91053693304961	6.31302220021654
Folate	3.7588521738824	3.46048667792169	3.03052911797881	1.35597308148728
Xanthoxin	6.18139940914971	6.72963579157029	7.10292088537398	6.36802934518632
1D-myo-Inositol 3,4,5,6-tetrakisphosphate	4.08258719041699	4.71086497667721	4.93193317377396	3.76395235378913
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate	5.42286354199136	6.11503345987331	4.32690947750396	5.6479423179647
2-Dehydro-3-deoxy-L-fuconate	2.64611765906064	2.66315384228517	2.83703186800873	2.08609917627689
1-Chloro-2,2-bis(4'-chlorophenyl)ethylene	7.81843453200627	7.79799181928634	7.66391580489454	8.5246116879601
Agmatine	2.7426304583544	2.74637817201323	3.73454122147265	2.38021683993238
N-Acetylmuramic acid 6-phosphate	6.71596897903031	6.68842656908448	9.2332981735955	8.01453813193828
Pirenzepine	8.25110873966096	9.16555078075173	6.8615747805079	9.17927542732502
Vinblastine sulfate	6.62201167063576	5.98544138369322	4.66750582617184	5.31746904801679
Dihydromethanophenazine	3.92888749980718	4.16983690202772	4.52744902745253	4.57075631633796
Botrydial	4.8016246661948	4.4356347396032	5.6389152399368	2.72612088439995
Anthocyanidin	3.6079847963024	3.48443998155619	4.26428953490647	3.74030495739879
L-Cysteinyl-tRNA(Cys)	4.33423800320156	3.54922825122563	2.90576121815798	2.90199544736976
Presqualene diphosphate	2.75944611392095	2.5160270827136	4.07086974200825	1.24856238376048
7''-O-Phosphohygromycin	4.70368933798252	5.48597714295295	4.73537363708876	5.20287462538062
3,5-Dibromo-L-tyrosine	3.37048014477839	4.04954725867931	4.50330146434568	2.69228007111817
dTDP-D-galacturonate	3.41619589136301	3.84300171228465	3.19882587547198	4.7169872279906
3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA	8.77496818155497	8.39100939260817	10.4354420786869	11.0223188080619
Nitroalkane	5.82251160030252	5.52076562996177	6.5241850751341	6.2427309420152
O-Phospho-D-serine	5.99187562429556	5.17711840653842	6.04069552062817	4.26785892996553
5beta-Androstane-3,17-dione	4.04504103488127	4.66369803051874	4.27680442860244	5.90466801226388
trans-4-Carboxymethylenebut-2-en-4-olide	1.47715731828871	0.919329091492	1.29149449092549	1.39664019271332
Lutein 5,6-epoxide	3.85970304289612	3.59690448708156	1.75744727020198	3.26003793264997
L-Aspartyl-tRNA(Asp)	4.89973756934057	4.49248352974834	5.53391300476285	4.27639765230001
D-Octopine	3.35017463217111	3.75641679182893	3.26881497141429	2.12040501461971
Metipranolol hydrochloride	3.59727266975191	3.90271968898752	3.63190616876527	5.66603515580917
2'-Deoxyribonucleoside triphosphate	7.30204680737768	7.83940622889551	7.41902668442323	8.17505289737512
Dienestrol	5.38055955656753	5.29104558742994	5.18384823279563	5.22861558102013
Spinosyn D	4.93907328472145	5.22933663918256	3.780348270689	5.29528363236239
Fenpyroximate	11.0600703593254	10.1762043569455	11.2333929117963	10.5982383595339
Cefpodoxime	2.37135424655997	2.85994889033629	2.67745588351023	3.00611439568616
Acyl-[acyl-carrier protein]	4.9584847318735	4.41333158176264	4.83040902853791	5.5929858495752
Colestipol	2.68670925186568	2.35022886763713	3.39085918870223	3.28768426075024
2,2-Bis(4-hydroxyphenyl)-1-propanol	4.34736666401724	4.16222234120009	1.72013972876303	4.7910675764515
Mepivacaine	3.89342457013978	3.84882627620286	4.46087908647451	3.97599531019779
Nopaline	7.05405592353165	6.97813183381714	5.94409692142868	7.31464707903295
Co(I) corrinoid protein	5.43694047013139	5.86028144333888	5.74536773920823	7.76567182647106
Casbene	4.95055277901672	5.0216744341821	5.37952473328677	6.92717716487954
3-Butyn-1-al	4.13418393245578	4.58539618749708	5.10488756818198	4.14520671822655
Megestrol	2.12671073556606	2.21688970351258	1.75570514525207	2.06156896449678
5-Oxo-D-proline	3.90469808189838	3.81317668417606	3.58776692997342	3.59175949744606
Ferrocytochrome	4.14234974517484	3.91914799484828	4.77746604789679	4.8640530653861
Chlorpromazine hydrochloride	7.83000550769195	8.44358574331553	5.65523546360665	8.95674814040417
Mangiferin	4.02961815031739	4.5736345512993	4.02405490841168	3.57706598826809
Plumbagin	5.40809650111361	5.91663042000483	4.7752797732306	5.43536448520308
Flumazenil	9.94548148276782	10.0469331382689	7.97636174507454	10.1242141925859
Coenzyme M	3.61448900200023	3.2146468897471	2.66074399889001	5.25059639223176
NA	3.81116943030818	3.47474663742675	4.41792871614199	3.41030068896725
Chloramphenicol 3-acetate	5.78222028230754	5.46765321643496	6.60940564094779	4.32882927101537
L-Leucyl-tRNA	7.21437125383225	7.17171912843381	6.09067292754428	8.00155330136736
Sabinene hydrate	2.51129302536127	2.59796649726769	1.88675723957778	2.4827979580351
ADP-glucose	7.86621961046591	7.81533659386998	7.85549989879971	6.37446143673339
3-Aminoisobutyric acid	7.3983122346678	7.64924829737795	7.57135717874106	6.70574217920077
R-Salbutamol	8.44604641946309	8.2915098047007	9.59348532563072	6.14593413041544
3'-Hydroxy-N-methyl-(S)-coclaurine	5.86123499325852	5.29051505849247	6.03584255216793	4.30609723318771
Cobamide	4.59375281747297	4.6843343040423	4.0994192975972	4.56410523239547
Ergosine	6.84803013060868	6.52059243405195	7.06634744356233	5.63819818294824
Benzophenone	2.26019108637558	1.92133004196655	2.15625068783276	2.31805656014637
2-Deoxy-5-keto-D-gluconic acid	1.98079248734842	1.18705946717557	3.85886740852462	-0.274103216516867
NA	5.17027294431783	4.84516143568941	3.59853092357594	5.39464508963757
Stearolic acid	7.31418857511749	7.89885686758559	8.66885019325887	7.76739829550699
5-Deoxyribose-1-phosphate	4.81858368616748	5.06390056901043	6.58131837892377	4.81548976362811
Methyltestosterone	2.98847793215442	3.1082440846643	0.512280074943213	2.84104395007695
1-Acyl-2-oleoyl-sn-glycero-3-phosphocholine	3.51685580311406	3.32472124895591	4.65848740631911	3.68970090152733
5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene	7.33156315165769	8.31429766208459	7.91040489799445	6.87429078979287
Pyrithione zinc	5.60762970940127	5.31208536063487	6.52461994435141	6.84616553765899
Peptide-L-methionine	7.52088755449935	7.29889573487985	6.7065618215451	8.0290177858486
L-Valine	3.1718738814125	3.29026760951146	3.94256604487424	4.43577693729853
Hygrine	3.09565676849858	3.37323705862676	3.05754195891113	4.06118636773893
S-(4-Bromophenyl)-mercaptopyruvate	4.34244132022248	4.12138864529945	3.28927725928663	3.89457299447067
dTDP-D-glucuronate	8.68989655075175	8.64779458581527	9.64868701602579	8.53083002919176
Penicillin	4.87926210287876	5.33752280343152	4.58988903980469	4.95048173681782
Acyldolichol	3.92224162713107	4.00099806624976	3.87345117187615	2.15513285289377
Sepiapterin	3.11616057801914	2.91000541869903	1.66111270301043	1.7765403468181
Lunarine	7.15573613588445	6.97887613162961	7.49537145672822	5.48179774707242
Sedoheptulose 1,7-bisphosphate	3.75086802909515	3.37114240635504	4.47160613899473	3.77381181726763
UDP-N-acetyl-alpha-D-glucosamine	4.49841156550227	5.02201524066502	5.12984023462949	5.94065234313888
4-Amino-4-deoxychorismate	3.96705230645781	3.67195667045221	3.21001458523337	4.43466551142297
Dimethyl sulfoxide	4.27290268467336	4.20576556371397	6.14052440225679	4.84274545689503
Cinoxacin	5.05859933309623	4.76977592286303	4.32621813462206	4.26131768301581
9-cis,11-trans-Octadecadienoate	6.79779739347842	6.75731114186445	7.20319295734555	6.59739320000094
Urobilin	2.93481196530081	2.80248807123828	1.34905726147205	2.08082779943069
Malathion	7.05803695287858	7.47839823231196	3.77663784705425	8.96547933818246
Cefmetazole sodium	4.06831730361204	3.84726904000849	2.1529910200598	3.95458460497103
Loganin	6.23349441482142	6.99988591990487	7.04268313301338	6.93328506448314
17alpha,21-Dihydroxypregnenolone	9.61624335812998	10.054491457742	7.48837821445412	9.92846405667525
24-epi-Brassinolide	4.49428761212655	4.47024417819584	3.70484331782359	2.40495865030828
Allantoate	6.49272189697006	5.98064866679724	5.88885200446777	7.4332898722444
Benzoylsuccinyl-CoA	8.16818965158757	7.57937611892962	8.81945715613659	10.2172921655146
(N-Sulfoindol-3-yl)methylglucosinolate	5.56321681181957	6.10895051125066	4.33809088897326	6.39233781443864
3-(4-Hydroxyphenyl)pyruvate	1.55006544573413	0.347239872432801	2.37826921903436	0.662684088561045
Glyoxylate	5.84202765777087	6.42960272903844	5.12349311369561	5.53006403054545
Progoitrin	2.43025573688997	2.14537995921026	1.47626858656584	1.38846542753579
(+)-(1R,2R)-1,2-Diphenylethane-1,2-diol	5.80954413710883	5.73864832994792	5.04656505408043	4.84666741054044
Oleoylglycerone phosphate	3.92654669228734	4.42308700344677	6.18313390222858	2.0751226466272
Enalapril	4.10261108506669	3.8168280059415	5.31135305534729	4.76721180532973
5-(Heptadec-12-enyl)resorcinol	1.98800431837861	1.42827843884782	0.221184258926949	0.145987386784572
Bromochloroacetic acid	3.04857128189644	2.84303116988799	2.52532410958426	2.42560750959497
15-Deoxy-delta-12,14-PGJ2	5.19896466662009	4.62826645085791	5.06336013804829	5.72574016237093
Hydantoin	3.07954820250091	3.17704337951184	3.66315468141281	1.4835498754803
threo-3-Hydroxy-L-aspartate	9.22460273515417	8.83479226716251	9.8950967445498	9.9656505897899
Candesartan	2.63813571669158	2.01829000038104	1.27376596501022	2.23255463296102
(10S)-Nonacosan-10-ol	9.61246778673759	10.0118450346352	10.7062725401784	10.5193178636346
Dichloroacetyl chloride	5.90734773082075	5.92998479279788	6.44914170317671	5.69138345293757
(-)-Germacrene D	5.5638593717008	5.82875046933784	5.39328066007173	5.75845722053326
Xanthommatin	6.45039762994278	6.74201584164371	7.80935435098797	6.3892928452858
3beta,5beta-Ketodiol	7.24702871860282	7.39004278139427	7.84286078536731	6.31186111775241
Phosphoguanidinoacetate	5.68081678096179	5.69920633929865	6.30107625578902	4.29663510187922
NA	1.0209079493978	0.845623307688689	0.0112938960179771	1.1620570862343
Cholic acid	8.36465370537778	8.90826022313179	8.32917844338261	6.70102912515687
(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate	3.58788351379857	3.73621157003112	5.08399632107727	4.61702999642269
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine	3.88463882827195	4.26242447672049	2.42377734171976	3.64362359442184
Thromboxane A2	7.13541886523075	7.66755333610607	8.69683226428637	8.56506350958848
Metyrapone	2.44960071922404	2.02391969219031	4.26962020074785	1.0696831732812
Tribromobisphenol A	7.73568761366883	7.35306077802351	8.57177052657222	8.16601652799972
m-Carboxyphenyl phenylacetamidomethylphosphonate	5.80855923606036	5.79812520677042	4.3893600064036	6.75032818555043
3-(Methylthio)propanoate	3.60168694864055	3.64713461070567	4.41015342433262	4.14731088058056
1,2,3-Trichlorobenzene	6.03794029100114	5.70926802070664	5.6073088358074	6.36909547568435
1,2-Bis-O-sinapoyl-beta-D-glucoside	5.0842994454964	4.91027523660867	4.99562817634699	4.27982634379319
4-Carboxy-4-hydroxy-2-oxoadipate	7.38741475220246	7.35464422264232	9.84288845943517	5.88034301590033
Sulphuretin	4.6487597026607	4.63019988978285	5.17612492895509	3.38523262211538
beta-D-Glucan	2.12612871629036	1.91959296810038	1.63066589979945	1.92958976386028
(6E)-8-Oxogeranial	6.28299605440681	6.63178794229826	5.34350807450452	8.44626744286872
Undecaprenol	2.59120616068171	3.12269151522294	3.08959340381587	2.75451247550829
4-Phospho-D-erythronate	7.95372913442686	8.25190718615615	9.47571179304687	8.00202718243026
Cycloheximide	2.73378221422471	2.6208309704339	3.9369389380129	1.66711096857629
Cyclohexane-1,2-dione	2.11155549043686	2.02762069710243	3.1901762593782	3.4785983552799
D-Ribose 1,5-bisphosphate	0.521742980389825	0.00437065185629315	1.74530546886183	0.918433539561191
(S)-3-Hydroxytetradecanoyl-CoA	4.79558552481273	4.89044993320301	6.01774222524249	7.45902090171703
5-Cholestene	8.15057286336274	8.41541443639133	8.23465817023979	9.08499979847738
(+)-7-Isojasmonic acid	9.14988948667974	9.20917349173973	9.33424005962788	9.31088504474042
Lithium carbonate	10.2968131171294	9.81835967019883	10.336464651441	9.2048591456359
Hexadecanoyl-[acp]	7.70618271030782	8.23394057352615	7.62901238087826	9.53249477408389
12-Hydroxydihydrochelirubine	5.15412242236662	4.58737639695925	6.21076102827114	5.85598921026132
dITP	4.40627318824027	4.20697729570124	5.24011572809258	4.89784544132986
NA	3.30825396285503	3.63946922307738	1.30790912007886	3.57623671990544
Cyclopentolate	6.95905739792548	7.57850712728533	8.01021053530609	9.28863737013276
Protochlorophyllide	5.50359832256821	5.01596856764679	6.0124094630946	4.58969353496639
Phenanthrene	6.3044370063631	6.36899772783323	4.70431321205462	5.56087399836347
XTP	2.36731808899172	2.39880991592833	0.0775923550635316	2.54203970146156
Xanthan	5.75080608445949	5.81712074926717	6.46213723575645	7.46738159234937
L-Glutamine	4.6091105728998	5.55040746564076	2.25638871439123	6.38574332388786
Fluorene	5.53720154931949	5.3292026246724	5.0499557775027	5.79195066487484
Phosphatidylserine	5.48879796556383	5.1831230557289	6.73130621476263	4.61213864517694
3-Hydroxy-cis,cis-muconate	4.93788905966098	4.97500330853126	4.01176062008078	3.85849821249066
5alpha-Cholest-8-en-3beta-ol	5.21082946736667	6.13811997020424	4.99623705413781	7.09452597406845
NA	4.06262498805132	3.83613119602027	5.22790984772874	4.5117303210678
Fructan	3.01805873383901	2.70823811178215	3.61801093008725	1.06756741521777
N6-Alkylaminopurine	8.76181162028837	8.43994861361016	7.43238769693861	6.51256203673438
L-Glutamyl 5-phosphate	5.36941546011878	5.53820446894404	4.24893690180947	5.02801191270999
Gibberellin A20	2.24647500546848	2.07411777151223	2.50320603953515	2.93798583937435
Thiamine	5.04547022168869	4.9493471730204	4.92684477522775	5.41789683552308
Tazettine	6.62772640830145	6.28277254049347	6.01426994088057	7.63172952198948
2-Methylthiobenzothiazole	6.05570637765046	5.83524088850424	7.10604597251696	6.13129884674309
D-Fuconate	6.77437754237404	6.94914337492728	5.51102476855362	8.04208718203641
5-Dehydro-4-deoxy-D-glucuronate	4.24474391935787	4.22397837135429	4.01421033336402	4.36058706336509
NA	5.22816163376102	5.12066735761377	7.12478693156524	6.67771559726666
3-Carboxy-1-hydroxypropyl-ThPP	1.5515212956881	1.62255530975313	0.432015713774571	2.68933899768429
D-Xylonate	6.4873771028315	6.11848456287604	5.29016216466212	6.88271918623482
Lactoyl-CoA	3.22853652078959	2.99352586757722	2.31280525126907	3.03539341604067
Deoxycytidine	5.65322127486709	5.88044202604273	6.88127016993824	6.38158720105854
L-Xylulose 1-phosphate	1.58304460540078	2.17294087708412	1.99320764829065	1.31102106722721
NA	1.68461901583924	1.68793656955153	1.07500703319792	1.95390672757513
dTDP-3-amino-3,6-dideoxy-D-glucose	3.84936886251101	3.70542668069079	4.53417320586754	2.90649473150546
D-Fructose 1-phosphate	6.70801956216641	6.55457947115464	4.80814117155772	8.2144534937089
Hinokinin	4.44712872533152	4.12358722244209	3.32144634342225	5.10942847690131
2-Deoxy-D-ribose 5-phosphate	4.20826724249569	3.66773268451924	2.82159685476046	3.484722638199
1,1-Dimethylethyl benzoate	2.75399147106572	2.45505785382979	0.791545611222435	1.99560752038305
Patchouli alcohol	6.16980976568608	5.38200539006469	6.74956484222102	5.12943161002091
N-Acetyl-L-citrulline	5.6197418428251	6.26827134146405	4.49093008593205	4.54041727740745
1-(1-Oxopropyl)-1H-imidazole	5.25397415294809	5.36659200844463	6.07300615632354	6.02601721054854
N,N-Dimethyl-1,4-phenylenediamine	3.95653217722474	4.28834655709659	3.66279014181375	4.6462288953539
(-)-Menthol	6.38009875857964	6.50900374874195	6.23470169820447	7.78139190228423
Thymol	2.73841309878224	2.66599010413306	2.4036932212974	1.94305854629773
Potassium acetate	2.06439940427246	1.88066001190048	0.8111675856338	2.32419587738503
Phenylhydrazine	2.07515142995272	2.44207113816445	3.7681191961678	3.15884379042812
1-Decanol	3.1108353372257	3.38471559251624	4.53537254744079	3.89339683149051
Streptomycin 3''-phosphate	8.39293971365856	8.09345451328906	8.28751558505207	8.05550127540732
Abyssinone I	4.48174312020986	4.41100493247833	6.7106191859769	4.2719962319162
4-Hydroxymandelonitrile	5.26514790742242	4.70149155779447	5.01894201869809	4.42918169500745
Isothebaine	5.44612311278529	5.03808306938478	5.25466584862731	5.31998856619859
1-Alkyl-2-acylglycerophosphoethanolamine	7.82380791953424	7.80574468604553	9.32136148365711	9.18004296354528
NA	4.48427359301592	5.57798522222102	3.51088906701944	4.78373757663455
Menadione sodium bisulfite	4.08363214315002	4.34319720143607	4.57856259274992	4.62959523772479
4-tert-Butylphenol	5.54168760506618	5.94258607738594	5.90252859452453	6.33038831371486
(R)-6-Hydroxynicotine	-0.73259864455334	-0.117699678594013	-0.376870626053529	0.0832857914730308
Mesaconate	5.81581664352389	5.82069691481564	6.24799316026635	4.8145704695054
Naringenin chalcone	6.02651580550336	5.45314475360485	6.94214488810757	6.06322878823368
Pentadecane	5.46233701513334	5.5353754569174	3.8780422748954	5.30277469532854
S-Acetylthioethanolamine	0.328992731850069	0.0754506665521406	1.28560845322835	1.45543725125581
Delavirdine mesylate	4.61680603723723	4.11344362992963	4.76421221180285	4.37635506448767
kappa-Carrageenan	10.3035863849693	9.68113353829814	9.52312624761574	9.39104132548507
Pentamidine	5.96394095992976	5.8345435976998	5.07749307446138	5.15894837700285
2-trans,6-trans-Farnesal	7.39471783134959	8.09794934840648	7.56517610755581	8.41725796345835
Aklavinone	1.77846246904351	2.22603828807923	-0.540824589319685	4.37742022423083
Cysteine	5.00208297774113	5.3111514040966	4.4867684237713	6.79975355043622
sn-Glycero-3-phosphocholine	4.58879073593185	4.46460230529973	7.32031275662478	5.93848832752171
3-(Imidazol-4-yl)-2-oxopropyl phosphate	2.35079722437256	2.24360658866148	2.17867564562188	2.57586391969171
Glycodeoxycholate	4.84575726452594	5.19197968989042	3.68554687266351	5.59184431268418
(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate	3.27560471684392	3.26771968244164	0.771380625853972	3.41589979452019
1-(3,4-Dimethoxyphenyl)ethane-1,2-diol	3.99278866823026	3.63310713220198	3.67739295576133	4.6900336091701
Isobutyl alcohol	1.68766689350869	1.52743095378463	2.57248100383577	2.8369862549672
2-Heptyl-4-hydroxyquinoline-N-oxide	3.02701663644405	3.16878342444196	3.9707855537491	1.53295965416321
Polyvinyl alcohol	3.24850071986903	3.76572464650465	5.74990002254173	4.33419501737293
Chrysosplenol D	8.44003839255782	8.52894291330544	7.90502717421769	6.41608856770705
L-Urobilinogen	3.60158093388461	3.65382624966472	4.80170149279644	2.19143911719791
NA	3.56696631607174	2.56029404640554	3.8132807436926	1.78804655543211
Alkane-alpha,omega-diamine	6.41084191491797	6.61909613525059	4.92114083418174	7.91092902161227
O-Acetylcarnitine	6.52509908578494	6.80054482409288	7.68454891493206	6.30171874420613
Chlorpyrifos-methyl	3.28350974677346	3.63923361845007	2.24992050817084	5.19876414630232
alpha-L-Arabinose 1-phosphate	5.91062863708332	5.97898066978728	5.43790106615496	5.30660057580325
Amygdalin	1.02087297292256	0.949830715951948	0.963526782543645	-0.555637166206457
(S)-(-)-Citronellal	5.74270081391021	6.37566258337517	5.68177364568058	5.43930810090425
NA	4.23812371288297	3.9660767878844	4.09338134445097	3.39253300787837
NA	2.85073174470851	2.75442370243572	4.36725587487401	2.07985639368786
Taxa-4(20),11(12)-dien-5alpha-ol	5.49966865859165	5.27716129949107	4.58443058079742	4.71643965530996
S-Acetyldihydrolipoamide	4.03271451974448	4.2124825598098	3.45875339955729	4.44914227555068
2-Keto-D-gluconic acid	6.0128261760955	6.31473439819438	5.14580357905406	6.4641482361226
Methomyl	2.93248532722292	2.48750634297896	2.32581997835314	2.68954819198425
Decanoyl-CoA	6.01766623697379	5.73849503519812	5.89362872470909	5.77402566316273
epsilon-Caprolactam	6.98174753774229	6.83820833071191	6.27691398897217	6.54494389654969
Sterigmatocystin	5.07645810526429	5.10944929890968	3.89247185924753	6.5091151159207
N-Acetyl-L-leucine	4.22158934802116	4.01639750873723	4.48404550495471	3.78370047854175
N-Sulfo-D-glucosamine	6.42305144753228	5.95826390577873	7.13143743058265	7.00968959731866
Avermectin B1b	5.15355696029879	5.66064022682104	4.01147178283617	5.33889447014491
3-Methylmuconolactone	3.32177909122496	3.47766766724223	1.35995203680036	2.85906256688993
Acenaphthenequinone	4.96443706002311	5.49709885046961	4.72507554649896	4.08972384217038
5,6-EET	5.56449730038765	5.31151403153449	5.77423703018454	4.20012606289455
4-Amino-3-hydroxybutanoate	6.20015931119919	6.9585938536913	5.79282960412005	6.67546253567185
Acetylene	5.02197908143527	4.7596819722386	5.38319360587872	5.44233188458853
Propylene	6.95484213580424	6.87160836770507	7.76370713448866	5.90097715046903
1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide	4.81505687205535	5.03324655926179	5.80104029069933	6.58618009833815
Thalidomide	3.56149154364801	3.45824554371016	5.49367818522899	3.65869212783008
(2S)-2-Methylacyl-CoA	5.52855373636344	5.65574883074187	5.40417289054029	5.84331194802639
Xenon	3.66808399553792	3.6005954789341	2.14824376625317	3.61024392023689
D-(-)-Anaferine	4.61033847591317	4.5229113274541	5.16139809730354	4.17211544379166
L-Threonine O-3-phosphate	3.87768077275076	4.22719341007948	4.24987230087193	3.68669499051802
Diisopropyl phosphate	4.31624670947451	4.01476981960383	5.67802137662723	2.54915936072487
(R,S)-Norreticuline	9.14366184711275	9.55429612257666	7.94623353005879	8.93577293212743
tRNA(Gly)	6.23679442892229	6.57816589091154	5.89626710892404	6.22638802235896
4-Coumaryl alcohol	7.44342633455942	7.41701782713076	7.08797032331563	8.64219613797052
N-Hydroxy-4-acetylaminobiphenyl	7.86177161270739	7.64801974059858	8.21985083173863	7.12035656141376
Lacto-N-biose	5.47538422984574	5.85890351409385	6.08401446645623	4.60776207397465
Cephalosporin	3.81980399379918	3.82236691475626	4.75674574245435	4.55222916096948
Methylconiine	3.37552947925868	3.12627166335703	3.09190978049443	0.372510957261574
(R,R)-Butane-2,3-diol	3.48114252423191	4.08252099789715	4.45364479014403	3.64884983452803
m-Aminophenol	1.00146082763637	1.31010671447022	0.361898475622663	0.0862470236832498
Di-n-propylphthalate	4.17635108547574	4.58201586834304	5.01422964744865	5.68215903269967
L-1-Pyrroline-3-hydroxy-5-carboxylate	4.44832332280792	4.19181937691237	4.85815762236665	2.96573949007478
Sakuranetin	1.04756649327905	1.03639432668222	1.00706301591563	1.04240287764585
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide	4.36185637914831	4.65847427864745	3.50907226789197	2.68479293500557
(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate	5.75203057698182	6.32029365666584	7.10833262388569	6.80708365430832
Adenylyl sulfate	6.08990334935824	6.05303529179195	6.16782533949571	6.36919827355239