ID	MS1-1	MS1-2	MS1-3	MS1-4	MS1-5	MS1-6	MS1-7	MS1-8	MS1-9	MS1-10	MS1-11	MS1-12	MS1-13	MS1-14	MS2-1	MS2-2	MS2-3	MS2-4	MS2-5	MS2-6	MS2-7	MS2-8	MS2-9	MS2-10	MS2-11	MS2-12	MS2-13	MS2-14	MS2-15	MS2-16	MS2-17	MS2-18	MS2-19	MS2-20	MS2-21	MS3-1	MS3-2	CG-1	CG-2	CG-3	CG-4	CG-5	CG-6	CG-7	CG-8	CG-9	CG-10	CG-11	CG-12	CG-13	CG-14	CG-15	CG-16	CG-17	CG-18	CG-19	CG-20	CG-21	CG-22	CG-23	CG-24	CG-25	CG-26	CG-27	CG-28	CG-29	CG-30
Propionic acid	-0.697607446592062	-0.720480613287892	-0.698923653742807	-0.708430480926843	-0.719554488191018	-0.718666304686973	-0.710772121154764	-0.707998245735886	-0.720171132066154	-0.70986588809405	-0.710532625847226	-0.708493380983263	-0.720138339259716	-0.721421423599204	-0.721549530900905	-0.705284069895658	-0.720057960327374	-0.721866133541288	-0.710994618369262	-0.702101614372621	-0.716099391790233	-0.713649979385138	-0.719591519141239	-0.719443551096938	-0.713814400018823	-0.694723602757042	-0.720111074033993	-0.713257656285611	-0.721262547615449	-0.706669506936632	-0.721096313377695	-0.696355291669733	-0.718029618424344	-0.713147868518659	-0.704568243925679	-0.714877743821998	0.175283463454994	1.66185361051988	1.39669900588232	0.856950468100668	1.15428417773364	1.22792145512745	2.31945648892585	0.946812764805269	0.488410527223625	0.852388773193925	0.520307465822649	1.41142973822693	-0.720454591981195	1.0003458719436	0.527221796545365	1.76016517540958	1.7327790427492	1.70307007444586	1.02420606661203	2.92767670657402	2.58539627744272	0.237562200456786	0.371162090983612	0.279143661075318	0.0582340258104828	-0.0999314518797897	0.457801730329262	0.903853878153395	-0.712816448377424	-0.693193105839233	-0.692412559096593
L-Leucine	-0.652678886928578	-0.738689033189518	-0.58791997890266	-0.632800692016989	-0.738939030166614	-0.737852917857959	-0.687497541904888	-0.642536585759587	-0.738454639629409	-0.639741028303365	-0.670005817554606	-0.667902691174078	-0.738697844987132	-0.728871747385489	-0.734235519650263	-0.65841250084873	-0.693265944044331	-0.739028151469095	-0.628944693227198	-0.642447676122298	-0.699118326368209	-0.738513782166289	-0.738684718668281	-0.737982539711748	-0.738896676294878	-0.571652015261493	-0.694258680721156	-0.642961005881062	-0.736800369738656	-0.657204304133799	-0.738846165108151	-0.707601716012102	-0.695595165004295	-0.739214173763473	-0.587930171139378	-0.739130801523523	0.622118710381492	1.51570611686676	0.331994448609617	1.4827172047863	2.04315048169822	3.4749155116072	2.41572993852446	0.622065703419017	1.64223788883634	1.09374555441473	0.909739776318109	0.836579621634891	-0.714472495090532	1.13829945604269	1.08863661563184	0.244063009637847	-0.0975820472153704	0.414052210533997	1.10111460852911	0.183737147665504	1.25931484767239	1.16870373236246	-0.0551720861267362	-0.281458715508751	1.2348529051475	0.150201483755094	1.45141678172105	1.76217936131661	-0.739146926859952	-0.696988860427507	-0.739138453265111
L-Isoleucine	-0.64625733236043	-0.717992151685159	-0.578779003507468	-0.62028057556252	-0.727517086127649	-0.703379664897902	-0.698565366631266	-0.639349464915899	-0.71500675375179	-0.639735983063978	-0.663790711119236	-0.656561085014145	-0.723212142326043	-0.739123815527437	-0.743883728472525	-0.658001716965873	-0.698044789453707	-0.750878144079141	-0.618493814013521	-0.64497035435089	-0.699377507803798	-0.729484845772071	-0.721027298138117	-0.715065680071655	-0.730618877748119	-0.599648529420289	-0.706215414991588	-0.629301880822351	-0.728152542728414	-0.66271458607453	-0.73588295288392	-0.713476311783482	-0.707057533737706	-0.750865185857653	-0.602451942244737	-0.750911954836734	0.75725037713975	1.28848679147061	0.168943893496081	1.50036282320909	2.33736582671335	3.07441393251859	2.1289140881766	0.795585992830816	2.0682491445542	1.2736867607634	0.814666538694302	0.711834366303673	-0.721397347592678	1.1135941403102	0.693552752661095	0.351466729862774	-0.283669329844311	0.409862590144555	1.07242811715376	0.120129341446668	0.877810059709771	1.3540598182672	-0.110233209500972	-0.270068893586694	1.6488264564008	0.22179956593423	1.77062922665461	1.79720034359378	-0.735396525221862	-0.7132649963183	-0.751012647203342
9,10-DiHOME	-0.652187533450272	-0.699196179055749	-0.647005931665854	-0.488631330980306	-0.703614014657626	-0.698398299180343	-0.647302671877162	-0.653898302597628	-0.707046879020834	-0.646663038272142	-0.656845943236104	-0.66196992064008	-0.697153267929835	-0.670420386429195	-0.68213824504683	-0.665153486247576	-0.695015748346606	-0.702407159136694	-0.666557803432771	-0.65753262465769	-0.692957003190054	-0.696996140349768	-0.700360530408219	-0.696519509089148	-0.702377334021793	-0.664159100376001	-0.678490811626098	-0.621194433889133	-0.698816681108857	-0.659882798781336	-0.698703509887306	-0.666551928668437	-0.660487551594401	-0.700492403459917	-0.626960271543157	-0.698786462354925	0.506236947216084	0.750554578718441	1.30141960002595	-0.0542931051598835	0.988568021489311	0.499484618326495	-0.237629589438823	2.25258271309883	0.00349926769712926	1.50496974678292	-0.0915984551003376	1.67813215315498	-0.662878729783826	0.773011307714824	0.221668929514257	1.55713288268214	1.92640903784519	1.76147428365391	-0.298675846148501	2.48909217643882	0.286664896647409	-0.51857115786122	1.53464177983788	1.06160694855058	2.03237646631276	0.602814693129649	2.13121863069531	2.21078043483887	-0.700871264129074	-0.68831051500086	-0.658636215539363
1,3,5(10)-Estratrien-3,17.beta.-diol 17-glucosiduronate	-0.676940487297974	-0.712561439018224	-0.68335980751736	-0.678822214297458	-0.713342187779372	-0.711868220964551	-0.700261851956247	-0.656185973608761	-0.712697128460408	-0.700363101783777	-0.676099969865613	-0.63653027651116	-0.711594655841344	-0.713461250494019	-0.715596737358578	-0.676332016944333	-0.712261866506011	-0.714455646924877	-0.677046274370336	-0.675052386842561	-0.71264553441246	-0.713185589303055	-0.714425955432422	-0.711039917205066	-0.716974099795996	-0.696464842019216	-0.715121615687841	-0.685288443972217	-0.712573290777171	-0.675393520435458	-0.713737690435224	-0.697580770622726	-0.716212550507265	-0.714300470692424	-0.698601093288618	-0.712998654406123	1.75721107162642	1.47672162916191	1.76054330292552	1.91038304687762	0.82176193540991	0.140119389283547	0.281944973507279	0.583147737871885	1.02182902063508	0.527044316153576	2.21736639231568	1.18239215542097	-0.715232399057809	1.71145932637508	0.984298587256717	2.74359047367663	0.103527145012648	2.4372752139726	1.51033904750795	0.312004527918283	0.879001512744594	-0.431170558719512	0.270740586103127	0.457178738183068	1.52031114927344	-0.0038688663362231	1.47075394309608	0.364057833574816	-0.713994616534837	-0.704531077596007	-0.714828004303797
Isobutyric acid	-0.619958482397438	-0.637128211183093	-0.623217471864558	-0.629075585756636	-0.638062121602778	-0.636128797818208	-0.621216015434613	-0.62158869961483	-0.637589552564337	-0.630586657754138	-0.62873288994191	-0.620213771765749	-0.637334672016145	-0.638941691041295	-0.63978424064322	-0.626474229267807	-0.638947755206401	-0.63923555987146	-0.62066071318664	-0.620576458649365	-0.637004123856606	-0.638444362540673	-0.637317580468709	-0.638405019478022	-0.637773223226423	-0.63114406049169	-0.637822615275575	-0.630745449127457	-0.637250146106894	-0.623752109900167	-0.639314672438438	-0.613687416718141	-0.63758089803037	-0.63853523338517	-0.624394991285812	-0.639285455897138	0.251767413191665	0.546131291627028	2.88935781717675	0.894178185790873	-0.222306623683509	0.870614639936657	0.127344654495351	1.02923214722735	-0.203601693491063	0.138213395822208	0.128414400474754	1.44478605101165	-0.638021061025716	1.03556606632164	1.47066389466889	3.21554458265103	-0.437119158373861	2.93020223647377	0.402093273110067	1.51000813209056	1.69121999960732	0.281362583010355	1.78513819867311	2.1729898402783	0.267816892239985	0.411775966182141	-0.0714463606835893	0.740966972149641	-0.639882027361405	-0.638364129242677	-0.636736644541372
Adynerin	-0.606084591480123	-0.627887846833579	-0.585097091836164	-0.614718059607701	-0.627829759515203	-0.62928585253274	-0.620882853038499	-0.608337551946007	-0.627914335575844	-0.59916411004198	-0.618707043326004	-0.60413693338817	-0.628882904425501	-0.627983157307758	-0.627432018857437	-0.604764258660225	-0.626474159202439	-0.628235863604406	-0.616396541256551	-0.607754724185942	-0.625849674246236	-0.627834887504833	-0.627851716782613	-0.628662107481239	-0.628262342068958	-0.579025001555345	-0.628300282219672	-0.616489054246222	-0.626713770245329	-0.609471831015376	-0.627820927474438	-0.617558601841342	-0.626199151176567	-0.628399228513657	-0.6076910069	-0.630114014934575	-0.0141640401192069	0.996730419156756	0.228032277430195	0.0916044812831503	2.40727981662988	1.79491834973596	3.51326665432162	-0.130157752921439	1.85404281148517	1.99401347526877	3.25121986446683	0.107835116303645	-0.627484855804442	0.855280832211967	0.779556132627633	1.49175392097842	0.449535078643638	1.39857537023035	0.285640437107225	1.52664290428039	0.796493426635034	-0.421057520979564	0.0652546013199043	-0.145398648816881	0.353002462278743	-0.205167980390342	0.492102916273533	0.933588594527138	-0.627553937874873	-0.594989362341236	-0.626182589119296
Palmitic acid	-0.599432537564325	-0.670655028220413	-0.629136744066277	-0.541751055929693	-0.400508755163217	-0.582789663478386	-0.618830231193816	-0.62509382492487	-0.720148611793813	-0.606734776773103	-0.6403022773877	-0.628675626150325	-0.663300759471349	-0.694339796844673	-0.713156421647658	-0.656982916603483	-0.707379036101948	-0.630119708825845	-0.562851269720453	-0.616777277004138	-0.695344916737724	-0.72913174635245	-0.693552503517014	-0.689695239380942	-0.66979122017293	-0.552011231391063	-0.618952065814575	-0.628811550450969	-0.627271100158678	-0.631718778355698	-0.406306936221859	-0.694262115051997	-0.705059959577895	-0.665098817958177	-0.50567031243135	-0.616313371283747	0.50877458691002	1.19436722119935	1.33408643988069	1.15454647455038	0.523561730243968	2.4803029700191	3.84582833128774	-0.0527907666372851	0.902525161878984	0.902440500939717	0.257895144611356	-0.458665014361368	-0.606269138097059	0.729216180572152	0.490861654761388	0.6144640546646	0.987893929843008	0.696705345561188	-0.000889677413230764	0.485716869729531	0.632354899075105	-0.133716640131841	0.511675279589126	0.216009630419084	1.08821234868531	0.94508135883738	1.73987798299333	3.62885954312184	-0.895391201429505	-0.669311341086833	-0.416265676494672
(R)-mevalonic acid 5-Phosphate	0.898735210195575	0.930822378685339	0.998093769954372	0.895372733762655	0.93787973203435	0.893889817048971	-1.37527046977819	1.03794311705002	0.963266734855071	0.795583728100094	0.691868864367757	0.841769855720943	0.702295013914438	0.849643373320725	1.11619254587911	0.780940325356689	-1.37937044175375	0.332250853326253	0.791850626843307	0.857788345687488	1.16500073512154	0.818199552628706	0.973072295201516	1.00045577206001	1.11719674240692	0.859145885393858	1.00699886884298	-1.37358782510168	1.08801017046286	0.751930823809116	1.08221762882896	-1.38620004428739	1.07649820184825	0.755009615387608	-1.35607129565245	0.600370528635432	0.193497320807525	-1.23145872221783	-1.3085597721855	-1.33972270806753	-1.19734977912406	-1.2269347594602	-1.34084547968165	0.116628705320466	0.265981592763729	-1.23249043588719	0.106457913924032	-1.33008379553819	0.98335039953968	0.284969788226772	-1.23178701022899	0.159169215857188	-0.380324972695921	0.132179916302811	-1.21363060867503	-1.06409545225059	-1.11579471526383	0.390198865856034	-1.16847847771165	-1.30351858519752	0.0998754565541057	-1.27384248882744	-1.30621106524275	-1.05846598239645	-1.34877041201655	-1.25256899615733	0.45283127351642
Pentadecanoic Acid	-0.535528514569535	-0.622749138660554	-0.540115733820939	-0.547114737436598	-0.627304818261893	-0.624289065971165	-0.596012883056114	-0.513025577423868	-0.625358828648263	-0.602545162509126	-0.539608327966372	-0.512873684944899	-0.622085320012157	-0.623316578503818	-0.63006923482448	-0.522524247949087	-0.625828473820121	-0.624379321318639	-0.530671314403155	-0.501833996178515	-0.620244490567263	-0.62814636101556	-0.627847020505911	-0.620477145113769	-0.630330678426172	-0.573795315233039	-0.627262822115829	-0.595318891099543	-0.629317513104049	-0.525852525507898	-0.624593590621575	-0.615464334820335	-0.599132733330412	-0.627777477384164	-0.577284500567428	-0.622337482770947	1.19641261114412	1.06631700380436	1.69178980919754	1.17288111950927	1.26129220561542	-0.0395870767335122	0.977908075793236	0.218454345813887	1.57896391018386	-0.14626844073386	2.4277123523095	0.681899410075162	-0.620122733755282	1.74351506016334	0.0134040134941833	-0.228990624948272	1.07283533327646	-0.0126593550559901	0.79300663406984	0.39103805907364	1.40324779929305	5.02770654431632	0.626719156164225	-0.332907519223982	-0.105224145352893	0.128729573108876	0.287148117746558	0.831249283298101	-0.636547360094453	-0.538647740810046	-0.61885757827946
Androsterone sulfate	-0.526888060080304	-0.557831502872956	-0.525725337298624	-0.541960014277271	-0.558229714579944	-0.55759010484197	-0.554473876196624	-0.545875909546814	-0.556014801400207	-0.546444526046981	-0.539562997427944	-0.546070086901939	-0.556540423221526	-0.557914446129994	-0.558096822864941	-0.54931620448211	-0.555995637126775	-0.558614013068597	-0.551717050872894	-0.545800530807589	-0.55531398366213	-0.558112767507305	-0.558466483531899	-0.557734644602917	-0.558759766189521	-0.544099560037985	-0.557844273027006	-0.55079055585469	-0.556683425809502	-0.54945918415358	-0.557734732127405	-0.551303957380057	-0.556576827057972	-0.55863012558127	-0.548836796694605	-0.557817832072602	1.16569182376017	0.397034290396019	0.121484839420457	0.279694879376184	3.44358389054029	-0.449309612362764	3.15137358735755	0.665000076928263	0.0426749746231566	-0.186187478982866	0.645384609545483	0.930001542206348	-0.557171746461301	0.469003550322623	1.92386252944047	1.55138674916345	0.416786109914405	1.20749806790085	4.28863971998955	0.369356396862226	0.392182065337785	-0.511947602452485	-0.125364586624614	-0.0685934982227539	0.829390349150065	-0.0832600621861951	0.440247918513677	0.787562755503348	-0.558517181994652	-0.550735821298212	-0.557926160330093
Nname,cis-9,10-Epoxystearic acid	-0.486795025939445	-0.506087991089711	-0.48975400829817	-0.430790285140829	-0.507409698066322	-0.446914231551462	-0.502845097006646	-0.480904457334292	-0.507291123549635	-0.354808373405822	-0.488091961143571	-0.480703391134875	-0.506917784492403	-0.487448132587925	-0.503103161582191	-0.483472570923398	-0.504161832420778	-0.492448561946998	-0.495652068626237	-0.444702828244331	-0.506533721363212	-0.455792661743647	-0.508284032289616	-0.506148085799515	-0.508881427882029	-0.441926999360216	-0.444881771646433	-0.506265560304536	-0.472769120352251	-0.482363887855203	-0.507204342127814	-0.457917400156655	-0.506043030089165	-0.508004234455707	-0.502509066423113	-0.507421568387208	-0.0507926336094489	0.520503685163733	-0.217109556387662	0.060546318870389	0.19916709274229	-0.0484623832713968	0.300191101209273	0.270653143422463	2.61764692208932	4.33485399320695	2.35271692553811	-0.119280463074606	-0.505701965190398	0.591003046162081	-0.258351424150026	2.91908382394888	-0.24089585324003	2.52682640450395	0.079843710144825	0.194402111841452	-0.194935527331837	-0.0241334372055236	-0.148958840549136	2.27825318310857	-0.345426591448763	-0.244302855949471	2.02927979033794	-0.166113996015868	-0.435880826597718	-0.401676162977826	-0.449699240569156
2-Oxoadipic acid	0.120030774117045	-0.0160061577647583	0.158924296482536	0.0343522541192098	0.0106266869762779	-0.229351684560775	-0.344783910387452	-0.23677953698443	-0.206934252719941	0.683328920361968	1.85005900135182	2.00382200225968	1.90754045286528	3.68078323251325	2.84678604777081	3.31541908899015	2.33692812400799	-0.692185798770735	1.22242481018494	-0.0768398902551855	0.123695759174452	-0.000840430320490382	-0.301938865924762	0.00198462688085386	-0.0104155541681874	-0.00619893277326182	-0.00446426095938414	0.180260275544963	0.242025552665387	-0.279636218110368	0.958224855995348	-0.189212183112205	-0.0900657736703217	-0.715278314067807	-0.0685078671660572	-0.716370996323564	-0.565008016379701	-0.447446316644713	-0.538258472038315	-0.645945580568933	-0.642874209621885	-0.613455412086537	-0.635920855437428	-0.62864085910724	-0.682467716746939	-0.645494830204001	-0.637569216429899	-0.701129963584579	0.731197453040308	-0.645978717755524	-0.473443953079269	-0.636395199258452	-0.513709873670104	-0.661677934495207	-0.639868577293184	-0.54928291365025	-0.630508048220659	-0.632886972597052	-0.492626447820367	-0.637756497010557	-0.539171870608443	-0.385642299662161	-0.688637440433558	-0.63285600428018	-0.692432219484345	-0.667370431541836	-0.718146737551261
Hydroxyisocaproic acid	-0.406125265552721	-0.476796266242301	-0.471590041427713	-0.451511130189459	-0.480789154033564	-0.476664749398174	-0.474606272859954	-0.427816484112024	-0.470349703798013	-0.430013887967338	-0.475383027472017	-0.477925622444936	-0.482698842771755	-0.481682218702828	-0.483904669705818	-0.469480708475932	-0.481122977264062	-0.481825908704028	-0.471768004177795	-0.442405183302072	-0.476362957549935	-0.476339229132251	-0.47971323967753	-0.47728088620143	-0.478310790147628	-0.46488018011078	-0.478962128457215	-0.471755387644051	-0.480619861420558	-0.442838078074199	-0.480411636586839	-0.460271664079631	-0.475469705889716	-0.479762605825207	-0.456447752608163	-0.479151802625248	0.0198181713804336	3.06698543617357	0.134718835359942	-0.145967519608033	-0.281417141585589	1.45967423188409	0.221307973929925	0.526403446898891	-0.138849086114944	2.73062053647603	-0.00631044812250709	5.45591347641641	-0.470090288277622	1.41578557200243	0.202598004328171	1.57094150109712	0.236322710584444	1.4867420142246	-0.162380719537478	-0.221112941167044	-0.22188913725457	0.706189435302036	-0.0589230770609355	0.0628363433859076	0.0126012692461883	-0.285894442605402	0.510767055138662	0.461424090056352	-0.476565852376336	-0.455261584207636	-0.483949841334214
Oleic acid	-0.528718862849039	-0.486658336568791	-0.418381243843404	-0.259873961859267	-0.517388263294799	-0.526312411407046	-0.730259398724653	-0.325123020615562	-0.375141944201765	-0.362315236872077	-0.472210216896987	-0.457220987542927	-0.507743525276618	-0.721405181581657	-0.77786698806376	-0.467380839936511	-0.4771965240509	-0.650820017072337	-0.542329861763791	-0.439099742992368	-0.500200638392911	-0.469770850844346	-0.50445985681418	-0.517699967388938	-0.368110153801335	-0.452388256349308	-0.461507697498617	-0.469022737059601	-0.484986970111666	-0.478894844167204	-0.488593010327577	-0.339337781495905	-0.490316127810325	-0.299725725615398	-0.469443453730862	-0.504867030769128	0.525915545059979	-0.2714261571432	0.00468457813954661	-0.0990368004491483	4.48984906583757	-0.50737382936817	0.13974291977113	2.35615308150167	0.28177074438809	1.24338024688755	0.43965447458479	0.415431308197296	-0.511547944424081	2.2133741247191	0.617277894986081	2.2012402197115	-0.297629090313461	3.38316416437454	0.456474529745218	-0.00693052184418114	-0.173816168946775	-0.632693381789942	-0.0119087683812462	1.86303638873215	-0.353883892693076	-0.460813850414414	1.414845051292	-0.23686284451148	-0.504329754496178	-0.290794840286296	-0.344174825274992
3-(3-Hydroxyphenyl)propanoic acid	-0.416518927106455	-0.457453899761651	-0.261703190871256	-0.425045972264896	-0.455795441370128	-0.442874837912865	-0.438454843925915	-0.43536114263783	-0.457350267107911	-0.293624080398423	-0.458278343227248	-0.431521880881894	-0.460471342317009	-0.459920970155328	-0.461626066694013	-0.437155298859907	-0.458361217038659	-0.461053294799047	-0.344864069105893	-0.433847085597527	-0.436010751488375	-0.455490868633716	-0.458813667568112	-0.45534065770884	-0.461054198307948	-0.447804047917471	-0.449594976179806	-0.358339830123752	-0.460166841541483	-0.437494177520898	-0.458991258582079	-0.418972564869957	-0.458716447954305	-0.461472465817446	-0.443903786174978	-0.457352133522001	-0.418967539030303	0.540377458517467	-0.260581834665686	3.25435714277265	2.51349811946914	-0.156057939642621	-0.201515288623824	-0.364406315566806	0.968783685726968	5.18827739666431	-0.406554103446813	-0.355220291450904	-0.455384281997031	0.0596054090587567	-0.277835747798241	0.698502253269898	0.432870407833968	0.674781203895011	-0.41141171454015	1.66888292099436	0.29062886551699	-0.436186431198365	0.123190504465037	0.82376468165973	2.65342206436416	0.330611475984874	0.517616116069117	-0.0386739718039624	-0.458339459721905	-0.426861899510562	-0.460372041320243
all cis-(6,9,12)-Linolenic acid	-0.440210064213217	-0.453270654553474	-0.425657237093575	-0.412204520838796	-0.442830344064251	-0.431548908596416	-0.437477131001551	-0.410361442759815	-0.454397272553192	-0.195093001095557	-0.442821565911293	-0.411745021872584	-0.451488227498675	-0.454789836611837	-0.457550566910202	-0.414631146857159	-0.45345377978025	-0.456359007209126	-0.436976282377615	-0.406619549267496	-0.452675656099325	-0.441029049897911	-0.45511877029967	-0.454342663804414	-0.455891643934094	-0.436847890855277	-0.444220164994943	-0.45417929328714	-0.456091384493645	-0.41453429846668	-0.454032352876219	-0.234220251912605	-0.454854817372278	-0.449305282910991	-0.441635090810367	-0.453291573638797	0.0496651996295909	-0.012984861371507	0.000133049862050696	-0.148867758225051	-0.259409566255905	1.76272846344328	0.111512444211044	1.37171997375844	0.272578070003658	3.61584940898886	0.796402634609523	-0.138827355456802	-0.452171644524825	0.301210930683543	0.0110587635281178	1.2594106766363	0.331091295406042	0.738625457197775	0.438503860802498	-0.0418377601604055	0.000137749566129644	-0.319416270669199	0.062003566086097	5.77258361063168	-0.275227420896068	1.86811438297713	-0.192999749232521	-0.152267353858335	-0.460136543008836	-0.410394059598885	-0.457033448042988
Lithocholic acid	-0.433603315525835	-0.469385999237877	0.237809404841016	-0.195885002018977	-0.489617223539237	-0.484827065280515	-0.394514988315791	-0.0849952044955715	-0.47141734638377	-0.492636811788068	-0.299233238535998	-0.064897372743496	-0.473734443985155	-0.481679688731688	-0.473717911434	-0.510637151193158	-0.512063426886577	-0.499952706917519	-0.267104061769073	-0.103756351423757	-0.428607080306878	-0.50847880350019	-0.502674521085628	-0.48179529842979	-0.500014219036081	-0.452846013623909	-0.508703400029266	-0.466755984231246	-0.510583244638927	-0.101794994148836	-0.50306734502716	-0.45252505171953	-0.502332114217361	-0.508258364233234	-0.512232570934958	-0.502879116171959	-0.169348041915269	-0.0640432729893591	0.280176159588711	0.65755364700564	2.68506771254373	-0.364615884321718	-0.203463980353767	0.834805017462456	5.95714809344135	-0.432158563549517	0.215275901942267	1.9153361566239	-0.504988311280736	0.890383539459413	0.216249737141481	-0.193510084798544	-0.252677318469822	-0.183226621353408	0.687885417361147	0.542865596782655	1.0450465152861	2.50034328554817	0.233789897570594	-0.324878976957126	-0.349158884424872	-0.0711125879246303	0.76700169728382	-0.496555715678412	-0.512671847416416	-0.382362135450285	-0.514758121457546
Shikimate	-0.60583973555083	-0.0248888205225658	-0.674788558965569	-0.606457916956145	-0.00314417070958417	-0.47895544814903	-0.951463176046577	-0.296237844423798	0.260557751072851	-0.209913566413209	-0.317283156708507	-0.490145302330628	0.0441942592127728	-0.642830165391336	-1.26394912119148	-0.390563807066962	-0.20337847753773	-0.440023669138899	-0.668571080600579	-0.947570218273622	-0.221989524198805	-0.53631453722966	-0.553710518618329	-0.34395332537638	-0.301764425814324	-0.497183852408318	-0.988106473251791	-0.380942962676623	0.421100650843405	-0.736855953409804	0.20630242600321	-0.408471650584634	-0.0883236243099555	0.290238383937248	-0.485992391351336	0.222967566388138	-1.14786791213773	2.13978312117116	3.09695830426698	-0.720039041548478	2.9164550075958	0.998931850006535	1.6740158520007	0.937074083658223	-1.18961894938945	0.881336707100223	2.64687275500531	-0.198772842037802	-0.169459141217216	0.107200191382487	0.544352233164289	2.94773882350723	-1.10970354821742	0.241140514623858	-1.02466952575525	1.26461694377288	0.885412345403818	-0.389686868058396	-1.01354939332095	0.494172946537096	-0.744539234979174	-0.656151182135602	-0.863603816921121	0.683708867062599	0.212779517693449	6.75998872173145e-05	-0.130703770371871
Succinate	-0.475181989403765	-0.449465965897703	-0.442261641183555	-0.482851350374623	-0.477938102009679	-0.480161518612949	-0.279781603869254	-0.347293195963187	-0.421685809956984	0.0493123000250935	-0.445646718401309	-0.371946034400831	-0.463553995544016	-0.489184629484362	-0.484423506552058	-0.40578094003607	-0.356361172805024	-0.520915966790709	-0.464399087253518	-0.399574940345381	-0.467839179772979	-0.352838255000998	-0.365695944216973	-0.422026296038252	-0.448737520842257	-0.375527112998992	-0.225357330863539	-0.0146829175822151	-0.415015614737994	-0.376317812218156	-0.450925467443125	-0.234244875369605	-0.421777389655848	-0.52307717281367	-0.249622728171281	-0.523940599800293	-0.295173984473727	-0.400166613624511	0.740983470370955	-0.370996421843897	-0.308100803569946	-0.438151909228981	0.294075401777684	-0.41455528667938	-0.279023530227704	2.74842881517484	-0.0835192684240423	-0.0758514147742247	-0.486076676302842	0.441747963526989	1.10378733087985	-0.379656479799669	5.84700883682845	-0.326244244278269	-0.343366871321066	-0.250527319414425	-0.437165506127077	-0.306838074717219	0.728118679538562	1.50148171791669	2.13023560224181	1.58859696844042	-0.371106347232301	1.64103638658677	0.299539572076254	1.10182682124633	-0.523624728180263
Cyclohexylsulfamate	-0.498153740687066	-0.516213119956538	-0.514176003904969	-0.508540246029311	-0.517781211262868	-0.513370157903604	-0.495182091386018	-0.473509071782014	-0.517058653918505	-0.500022622517294	0.413793704159734	-0.469524322689237	-0.460657936383084	-0.516426670513579	-0.518537811367944	-0.477252885369187	-0.517621906027619	-0.517883287926499	-0.505941072679516	-0.46325277010226	-0.517339742980878	-0.515476256022659	-0.517721551757958	-0.512966108990918	-0.518384172073365	-0.502388232327428	-0.499019293037761	-0.047137336079416	-0.516861221366861	-0.470320106754244	-0.514007474865931	-0.464174511577375	-0.51626292047433	-0.518494446805443	-0.517634448199011	-0.513766998388073	4.72401263601325	0.375349884694013	1.58638253882238	-0.168484367832779	-0.432418392176134	-0.498759986593026	0.284385231061569	0.430619970693208	-0.490086618013846	0.715709620582798	2.23285333122039	0.0470138252588126	-0.514589658675053	1.39474651552311	-0.446479630870019	-0.51674982014924	-0.495930768588648	-0.433509099110671	0.796508824643774	1.30750054805937	0.715470768886234	0.979411722877574	0.9288233267168	1.84259914689829	3.58505470998412	0.809045098462621	0.0500358398311857	-0.504414082971165	-0.518496655200707	-0.517899521978435	-0.51843823812074
3b-Hydroxy-5-cholenoic acid	-0.386838366267775	-0.383070463237801	0.376929734203277	-0.342754946343631	-0.38429364095788	-0.395945411808903	-0.376772890924431	-0.184597560136484	-0.383273679284567	-0.389897440240656	-0.297984835084879	-0.19600455075849	-0.390078450977683	-0.401928602055682	-0.393335719747079	-0.217372430274977	-0.401028836590455	-0.402575689190146	-0.349462329630499	-0.0521904351737381	-0.349152415733172	-0.401651579037188	-0.401515287793394	-0.375040870971553	-0.395732882769493	-0.381680903559192	-0.4021797157415	-0.394233107106475	-0.395903859213039	-0.0792248542559333	-0.396936947296731	-0.39804967247701	-0.397322865692954	-0.398168761219652	-0.400468559974124	-0.3987746471637	0.576056027916083	-0.164237889352497	-0.216412160216647	-0.0246218353969867	3.14685915585764	-0.38205325381405	-0.323141607818794	-0.0788888490472464	5.92229838706189	-0.335771831196215	2.57128126784631	0.800275779588692	-0.399157656894144	1.58918178541064	-0.107829470092796	-0.390899918539496	-0.377516326586954	-0.307181698342482	0.664336547361544	-0.0855044343593567	0.770609319704639	1.77909089154239	-0.0800643845115432	-0.350318153242134	-0.359795141531835	-0.247237162197637	-0.0831350183187917	-0.388849461236473	-0.403031941055976	-0.392840857937898	-0.402986636112288
3-Methoxy-4-Hydroxyphenylglycol Sulfate	-0.232420602738598	-0.277364072362849	-0.278474127855757	-0.278842465231968	-0.280037094705138	-0.280112062396903	-0.280675170145339	-0.276109692306858	-0.27834106196171	-0.250575735529692	-0.251310558875347	-0.270173524146307	-0.259785783303721	-0.265545774241232	-0.269954463052818	-0.244507842422565	-0.270190980267249	-0.232914399371913	-0.276280610212248	-0.27384953856652	-0.276860057683346	-0.275906993681886	-0.279967612334891	-0.278007449041839	-0.272922630446398	-0.276103343304082	-0.265918039244655	-0.279728651660259	-0.234255055908929	-0.238151896871226	-0.234263532707053	-0.276994507371708	-0.278279030577995	-0.279912948624405	-0.25566267398588	-0.279516621945183	-0.169061341778672	0.498382452796282	-0.205628965025428	-0.178427019166862	-0.225604705740433	0.161883850993453	-0.204334338910893	-0.162362987185532	-0.260986830546204	2.94777800026713	-0.162822372680214	0.0573577889825951	-0.274997672603613	0.154261819455485	0.190321723414798	-0.0281772036333903	-0.207481188232452	-0.0389960313172396	0.179531074487906	-0.112235302623007	-0.162656686420382	-0.235913757679776	-0.135911489084049	-0.151720762719909	0.0614984602160507	-0.129215083052671	-0.167136479730659	2.07535942615282	7.02131061219954	-0.282862177449196	-0.241236208301008
Norethindrone Acetate	1.0912942153375	-0.794723399571852	-0.485391547261838	4.14193156973198	-0.120164950674049	-0.07860477387708	1.16200855572877	-0.202798626821701	-0.0876071449480599	-0.562566973018665	-0.748843940722037	-0.527648125585866	-0.148834822359366	-0.288042012119941	-0.61636153516106	-0.775296085609145	1.214854098985	-0.270963940341567	-0.132265776549851	-0.149266278931585	1.20538547293106	-0.0313199700409175	1.14392422014851	1.05034017192977	-0.0435280569484378	-0.0931943683787542	-0.0819818791099237	4.38255629185379	-0.0901305627842033	1.27682239711877	-0.643190896617017	-0.0995275941407674	-0.0601188147661028	-0.0141546790845024	0.142291288429301	-0.072769863754436	-0.224798663032533	0.679611133748964	-0.428592910653221	-0.238357316647982	-0.144473834366764	-0.338288416880756	0.0668166982984781	-0.821684553984047	-0.615346503730183	-1.02794689776571	-0.535526760646577	-0.831608437454136	-0.85501417599556	0.0803932769159577	1.09502581291856	-0.789307994627522	-0.49969382862817	-1.07067814549763	-0.0534058593869278	-0.995028050330556	-0.216350480055127	1.57306402955557	-0.861283034903354	0.791518496326546	0.106980726758831	-0.314202178571123	-0.802729618199354	-0.599943202038814	-0.196413626271022	-1.54319294697008	0.0183455990985215
