R-(+)-2-Pyrrolidinone-5-carboxylate

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01066
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
	pKa	3.61StrongestAcidic(hmdb00267)
	pKa	-1.8StrongestBasic(hmdb00267)
	Note 1	Couldn't figure out how to do, then tried switching everything between 10 and 11, then everything worked

Sample description:

Compound	Type	Concentration
Pyroglutamate	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	12	13	14
10	2.126	-13.21	9.904	6.202	5.512
11	0	2.539	6.567	10.065	9.36
12	0	0	2.427	-17.219	0
13	0	0	0	2.407	0
14	0	0	0	0	4.307

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

PPM	Amplitude	Peak Type
2.09075	0.112832	standard
2.10175	0.144794	standard
2.10462	0.165731	standard
2.10801	0.158857	standard
2.11606	0.26489	standard
2.11897	0.206963	standard
2.12206	0.19306	standard
2.12905	0.221335	standard
2.13396	0.246125	standard
2.14053	0.168841	standard
2.14632	0.213138	standard
2.14759	0.216093	standard
2.15907	0.156702	standard
2.36347	0.0332842	standard
2.37663	0.0503156	standard
2.38221	0.035261	standard
2.39771	0.500526	standard
2.40367	0.517979	standard
2.41083	0.438225	standard
2.41722	1.00016	standard
2.4222	0.492375	standard
2.43053	0.610429	standard
2.43548	0.577729	standard
2.45229	0.0362972	standard
2.45645	0.0509445	standard
2.46977	0.0443687	standard
2.50197	0.191265	standard
2.51523	0.163476	standard
2.5208	0.27367	standard
2.52765	0.185822	standard
2.5342	0.23535	standard
2.54131	0.221554	standard
2.5463	0.286546	standard
2.55333	0.128995	standard
2.56059	0.232011	standard
2.56483	0.14233	standard
2.57923	0.0986783	standard
4.29244	0.512889	standard
4.30352	0.529121	standard
4.31102	0.531785	standard
4.32198	0.511044	standard
1.47435	0.00523212	standard
1.63652	0.00913113	standard
1.66826	0.00943213	standard
1.72985	0.0103901	standard
1.81476	0.0343991	standard
1.85036	0.0293831	standard
1.9556	0.0423981	standard
2.01224	0.0927722	standard
2.0535	0.0711341	standard
2.13647	0.16666	standard
2.32317	1.0	standard
2.38931	0.888494	standard
2.42532	0.819369	standard
2.45097	0.719469	standard
2.50703	0.43773	standard
2.58747	0.11165	standard
2.62947	0.120323	standard
2.70173	0.076783	standard
2.74314	0.0589151	standard
2.78271	0.0570451	standard
2.88488	0.0345181	standard
2.96859	0.0113971	standard
3.11251	0.00972613	standard
3.14346	0.00801913	standard
3.9736	0.016519	standard
4.04898	0.034883	standard
4.13013	0.111482	standard
4.18306	0.133842	standard
4.25171	0.172976	standard
4.28523	0.189317	standard
4.3776	0.233541	standard
4.49517	0.0934771	standard
4.55617	0.0250021	standard
4.61538	0.0170931	standard
4.76624	0.00547213	standard
1.70248	0.00836212	standard
1.80771	0.0132141	standard
1.90303	0.0268962	standard
1.93761	0.0584511	standard
1.97676	0.045341	standard
2.06001	0.139948	standard
2.15352	0.196099	standard
2.19107	0.0920464	standard
2.26777	0.226117	standard
2.32546	0.79663	standard
2.36122	0.506802	standard
2.41917	1.0	standard
2.48536	0.481642	standard
2.52253	0.344088	standard
2.59125	0.110964	standard
2.63274	0.129946	standard
2.68234	0.0374762	standard
2.73044	0.0600284	standard
2.75544	0.0649015	standard
2.92946	0.01196	standard
4.12019	0.036217	standard
4.18547	0.14477	standard
4.21245	0.123858	standard
4.25045	0.150459	standard
4.27059	0.174414	standard
4.28211	0.166856	standard
4.34143	0.31635	standard
4.4343	0.139063	standard
4.53901	0.0140562	standard
4.60149	0.00789013	standard
1.81356	0.0122851	standard
1.88428	0.0173784	standard
1.98906	0.105857	standard
2.03022	0.0699502	standard
2.05986	0.115601	standard
2.08275	0.174616	standard
2.15275	0.228623	standard
2.20282	0.064067	standard
2.2308	0.207262	standard
2.33506	0.60144	standard
2.41945	1.0	standard
2.48616	0.71656	standard
2.52147	0.314001	standard
2.57508	0.090704	standard
2.60425	0.140642	standard
2.6935	0.111532	standard
2.75415	0.0310707	standard
2.85175	0.00989313	standard
4.1653	0.0354121	standard
4.21601	0.175045	standard
4.2303	0.164862	standard
4.24145	0.151899	standard
4.28515	0.201564	standard
4.3314	0.418522	standard
4.40204	0.161886	standard
4.49928	0.013635	standard
4.52601	0.0102522	standard
1.85	0.014852	standard
1.90716	0.018619	standard
2.00722	0.132216	standard
2.0551	0.109831	standard
2.07137	0.123163	standard
2.0885	0.179039	standard
2.15201	0.285637	standard
2.22448	0.19288	standard
2.23067	0.191255	standard
2.30225	0.230593	standard
2.34247	0.658079	standard
2.41553	1.0	standard
2.44423	0.544039	standard
2.47764	0.64464	standard
2.49437	0.593118	standard
2.52273	0.240612	standard
2.56738	0.0931301	standard
2.5951	0.169799	standard
2.6571	0.073021	standard
2.6769	0.131611	standard
2.74077	0.0379296	standard
2.83018	0.008683	standard
4.18112	0.0362551	standard
4.22749	0.203482	standard
4.2391	0.217911	standard
4.28772	0.218685	standard
4.32828	0.497168	standard
4.39123	0.184177	standard
4.48346	0.0151942	standard
4.50257	0.011722	standard
1.85731	0.00857025	standard
1.87903	0.0208126	standard
1.92522	0.0214211	standard
2.01952	0.163937	standard
2.03667	0.101958	standard
2.05727	0.179103	standard
2.09351	0.206401	standard
2.12751	0.12679	standard
2.15	0.287703	standard
2.21374	0.197168	standard
2.23416	0.216716	standard
2.29435	0.201525	standard
2.34793	0.858789	standard
2.41277	1.0	standard
2.4516	0.76419	standard
2.46766	0.765021	standard
2.49248	0.748311	standard
2.52361	0.264067	standard
2.56083	0.106521	standard
2.58758	0.23716	standard
2.62663	0.0685232	standard
2.6457	0.0948091	standard
2.66306	0.163638	standard
2.72723	0.0522471	standard
2.81525	0.00752912	standard
4.16076	0.013343	standard
4.19447	0.043146	standard
4.2444	0.340751	standard
4.28948	0.280969	standard
4.32801	0.603563	standard
4.35277	0.181282	standard
4.38269	0.241163	standard
4.46923	0.01947	standard
4.4852	0.014598	standard
1.97581	0.00858535	standard
2.04775	0.0782838	standard
2.06877	0.107638	standard
2.07817	0.197357	standard
2.10375	0.2366	standard
2.11526	0.221137	standard
2.12523	0.150708	standard
2.14388	0.252939	standard
2.151	0.177143	standard
2.17111	0.268497	standard
2.2007	0.177483	standard
2.25954	0.0254421	standard
2.31937	0.014696	standard
2.32846	0.0225488	standard
2.37861	0.628666	standard
2.39164	0.138859	standard
2.4017	0.191697	standard
2.41671	0.993909	standard
2.45052	1.00001	standard
2.46408	0.424103	standard
2.48262	0.18486	standard
2.50296	0.267742	standard
2.51505	0.219431	standard
2.529	0.181468	standard
2.53862	0.0827161	standard
2.55992	0.279536	standard
2.58138	0.0849846	standard
2.59629	0.167773	standard
2.60392	0.12048	standard
2.64041	0.0689334	standard
4.2346	0.0132266	standard
4.27119	0.452894	standard
4.2988	0.333855	standard
4.31651	0.474626	standard
4.34389	0.304477	standard
4.4079	0.00815523	standard
2.06959	0.0766815	standard
2.08635	0.108745	standard
2.09336	0.1642	standard
2.10961	0.233673	standard
2.1189	0.162175	standard
2.12787	0.225389	standard
2.13809	0.221824	standard
2.14781	0.145233	standard
2.15909	0.23441	standard
2.1791	0.145961	standard
2.20419	0.00925932	standard
2.25201	0.00551001	standard
2.33047	0.013251	standard
2.35169	0.0210684	standard
2.38747	0.476761	standard
2.3921	0.502816	standard
2.40792	0.289326	standard
2.41703	1.00012	standard
2.42299	0.423129	standard
2.44228	0.81886	standard
2.48217	0.221009	standard
2.50071	0.129799	standard
2.511	0.220491	standard
2.51581	0.155247	standard
2.52139	0.178841	standard
2.53175	0.164951	standard
2.54482	0.219154	standard
2.55208	0.242499	standard
2.56484	0.0926828	standard
2.57622	0.177767	standard
2.58211	0.116329	standard
2.6066	0.0718072	standard
4.28284	0.425304	standard
4.30191	0.408734	standard
4.31351	0.445864	standard
4.33152	0.381054	standard
2.08232	0.0871037	standard
2.0958	0.109969	standard
2.10001	0.136086	standard
2.103	0.1334	standard
2.11363	0.223741	standard
2.11668	0.169915	standard
2.12097	0.154775	standard
2.12897	0.186384	standard
2.13572	0.206363	standard
2.1436	0.136818	standard
2.15226	0.185162	standard
2.16691	0.13121	standard
2.35113	0.0192119	standard
2.36748	0.0310631	standard
2.37437	0.0209423	standard
2.39395	0.423172	standard
2.3992	0.439168	standard
2.41008	0.337044	standard
2.41715	1.00004	standard
2.42228	0.409879	standard
2.43487	0.570491	standard
2.43838	0.539169	standard
2.46005	0.0223461	standard
2.46497	0.0318191	standard
2.48111	0.0328147	standard
2.49384	0.173769	standard
2.50967	0.13206	standard
2.51685	0.214073	standard
2.52515	0.155984	standard
2.53334	0.176935	standard
2.54224	0.186638	standard
2.54838	0.23238	standard
2.5575	0.097854	standard
2.56643	0.180944	standard
2.57132	0.113641	standard
2.58944	0.0750661	standard
4.28882	0.411908	standard
4.30276	0.419341	standard
4.31196	0.428056	standard
4.32555	0.402852	standard
2.09075	0.112855	standard
2.10175	0.144806	standard
2.10462	0.165741	standard
2.10801	0.158868	standard
2.11606	0.264913	standard
2.11897	0.20696	standard
2.12206	0.193061	standard
2.12905	0.221334	standard
2.13396	0.246121	standard
2.14053	0.168849	standard
2.14632	0.213132	standard
2.14759	0.216092	standard
2.15907	0.156719	standard
2.36347	0.0333035	standard
2.37663	0.0503375	standard
2.38221	0.0352721	standard
2.39771	0.501353	standard
2.40367	0.51805	standard
2.41083	0.438275	standard
2.41722	1.00016	standard
2.4222	0.492399	standard
2.43053	0.610448	standard
2.43548	0.577764	standard
2.45229	0.0363123	standard
2.45645	0.0509705	standard
2.46972	0.0445937	standard
2.50197	0.191272	standard
2.51522	0.163487	standard
2.5208	0.273674	standard
2.52765	0.185829	standard
2.5342	0.235372	standard
2.54131	0.221552	standard
2.5463	0.286582	standard
2.55333	0.129011	standard
2.56059	0.232055	standard
2.56483	0.142345	standard
2.57923	0.0987023	standard
4.29244	0.512983	standard
4.30352	0.529213	standard
4.31102	0.531915	standard
4.32196	0.509341	standard
2.0965	0.16168	standard
2.10569	0.207707	standard
2.10795	0.230271	standard
2.11133	0.218976	standard
2.11769	0.354553	standard
2.12047	0.286905	standard
2.12275	0.273139	standard
2.12872	0.308555	standard
2.13251	0.328189	standard
2.13814	0.233978	standard
2.14313	0.288952	standard
2.1443	0.291933	standard
2.15382	0.212944	standard
2.3716	0.0608025	standard
2.38262	0.0863533	standard
2.38735	0.064344	standard
2.40012	0.680575	standard
2.40677	0.714253	standard
2.41112	0.633307	standard
2.41608	0.992255	standard
2.41846	1.00002	standard
2.42226	0.680876	standard
2.42747	0.799107	standard
2.43353	0.747904	standard
2.44721	0.0655815	standard
2.45085	0.0873906	standard
2.46209	0.0755563	standard
2.50772	0.248316	standard
2.51888	0.225862	standard
2.52354	0.385993	standard
2.52934	0.253157	standard
2.53475	0.3355	standard
2.54055	0.310935	standard
2.54496	0.394198	standard
2.55075	0.187183	standard
2.55676	0.329675	standard
2.5605	0.200034	standard
2.57239	0.143531	standard
4.29486	0.717406	standard
4.30409	0.73981	standard
4.31037	0.743137	standard
4.3195	0.716687	standard
2.10057	0.188218	standard
2.10856	0.245913	standard
2.1103	0.265911	standard
2.11364	0.249242	standard
2.11887	0.381469	standard
2.12153	0.328113	standard
2.12324	0.318624	standard
2.12744	0.33614	standard
2.12836	0.350068	standard
2.13146	0.361878	standard
2.13646	0.265862	standard
2.14084	0.328968	standard
2.14173	0.331657	standard
2.14995	0.238695	standard
2.3773	0.0866579	standard
2.38668	0.116053	standard
2.39087	0.091847	standard
2.4018	0.760905	standard
2.40913	0.87929	standard
2.41105	0.812727	standard
2.41549	0.990454	standard
2.4191	1.00138	standard
2.42255	0.819209	standard
2.42515	0.926004	standard
2.43216	0.823257	standard
2.44368	0.0932277	standard
2.44699	0.117568	standard
2.45668	0.103254	standard
2.51199	0.270137	standard
2.52166	0.255619	standard
2.52558	0.439589	standard
2.53064	0.284814	standard
2.53519	0.393283	standard
2.53973	0.353621	standard
2.5401	0.353603	standard
2.54404	0.451721	standard
2.54887	0.219966	standard
2.55408	0.381983	standard
2.55744	0.229195	standard
2.56763	0.169071	standard
4.2966	0.818842	standard
4.30454	0.849049	standard
4.30993	0.850958	standard
4.31779	0.81961	standard
2.10225	0.181414	standard
2.10979	0.244962	standard
2.11116	0.261558	standard
2.11454	0.238177	standard
2.11942	0.347842	standard
2.12195	0.314784	standard
2.12343	0.307421	standard
2.12739	0.321134	standard
2.12827	0.333733	standard
2.13115	0.346548	standard
2.13576	0.253098	standard
2.13976	0.304996	standard
2.14081	0.307049	standard
2.14836	0.226522	standard
2.37953	0.0907077	standard
2.38832	0.119237	standard
2.39231	0.0966395	standard
2.40239	0.723017	standard
2.41036	1.00036	standard
2.41523	0.91129	standard
2.41936	0.925875	standard
2.4228	0.874849	standard
2.42418	0.95346	standard
2.43162	0.773697	standard
2.44228	0.0978151	standard
2.44551	0.120347	standard
2.4545	0.10667	standard
2.51367	0.253331	standard
2.52275	0.244124	standard
2.52637	0.410052	standard
2.53113	0.270213	standard
2.53539	0.373479	standard
2.53949	0.328764	standard
2.54015	0.329456	standard
2.54369	0.426622	standard
2.54818	0.21277	standard
2.55304	0.361976	standard
2.55626	0.220578	standard
2.56564	0.163792	standard
4.29729	0.783049	standard
4.30466	0.811901	standard
4.30973	0.813345	standard
4.31707	0.784957	standard
2.10374	0.146348	standard
2.11076	0.197047	standard
2.11206	0.210056	standard
2.11523	0.192505	standard
2.11987	0.273195	standard
2.12227	0.25674	standard
2.12351	0.251012	standard
2.12728	0.257927	standard
2.12807	0.266764	standard
2.1308	0.270101	standard
2.13161	0.264959	standard
2.13517	0.202981	standard
2.13901	0.251193	standard
2.13977	0.252313	standard
2.14697	0.180159	standard
2.38146	0.0791723	standard
2.3897	0.101688	standard
2.39355	0.0846094	standard
2.40294	0.57586	standard
2.41104	1.00047	standard
2.41497	0.715868	standard
2.41956	0.726367	standard
2.42311	0.971401	standard
2.43117	0.613535	standard
2.44109	0.0856938	standard
2.44412	0.102972	standard
2.45257	0.0919261	standard
2.51526	0.199656	standard
2.52363	0.193668	standard
2.52714	0.330755	standard
2.53153	0.215005	standard
2.53559	0.296553	standard
2.53981	0.275375	standard
2.54339	0.339561	standard
2.54758	0.172222	standard
2.5521	0.296376	standard
2.55518	0.176706	standard
2.56396	0.132644	standard
4.29794	0.628732	standard
4.30483	0.649916	standard
4.30958	0.649992	standard
4.31645	0.627656	standard
2.10622	0.165288	standard
2.11248	0.229372	standard
2.11343	0.240306	standard
2.11653	0.214944	standard
2.12048	0.301021	standard
2.12279	0.285758	standard
2.12382	0.281726	standard
2.12775	0.301359	standard
2.13026	0.29624	standard
2.13109	0.290878	standard
2.13407	0.226252	standard
2.13775	0.283558	standard
2.13827	0.284382	standard
2.14469	0.1988	standard
2.38473	0.102375	standard
2.39198	0.127059	standard
2.39544	0.110165	standard
2.40378	0.629781	standard
2.41221	0.839155	standard
2.41455	0.798041	standard
2.4201	0.833643	standard
2.4222	1.00028	standard
2.43038	0.665779	standard
2.4391	0.111141	standard
2.44194	0.128189	standard
2.4495	0.11615	standard
2.51774	0.216696	standard
2.52531	0.215717	standard
2.5284	0.368011	standard
2.53232	0.23825	standard
2.53585	0.335521	standard
2.53951	0.316444	standard
2.5429	0.373549	standard
2.54659	0.195337	standard
2.55056	0.323996	standard
2.5534	0.196843	standard
2.56118	0.150779	standard
4.29893	0.701699	standard
4.30508	0.726757	standard
4.30934	0.726934	standard
4.31544	0.699646	standard
2.10721	0.175974	standard
2.11313	0.234183	standard
2.11415	0.24656	standard
2.11703	0.224236	standard
2.12082	0.307617	standard
2.12299	0.299102	standard
2.12391	0.294859	standard
2.12764	0.317444	standard
2.13008	0.310734	standard
2.13078	0.305694	standard
2.13367	0.23476	standard
2.1372	0.299644	standard
2.13754	0.300092	standard
2.1437	0.205613	standard
2.38602	0.113296	standard
2.39292	0.138196	standard
2.39623	0.122373	standard
2.40413	0.652923	standard
2.41108	0.655731	standard
2.4131	0.86204	standard
2.41428	0.89608	standard
2.42045	0.985193	standard
2.42123	1.00001	standard
2.42288	0.72805	standard
2.43009	0.68668	standard
2.4383	0.12338	standard
2.44105	0.139817	standard
2.44821	0.126772	standard
2.51883	0.222726	standard
2.52601	0.224412	standard
2.52889	0.376822	standard
2.53262	0.245917	standard
2.53602	0.356317	standard
2.53952	0.322544	standard
2.5427	0.386943	standard
2.54609	0.204697	standard
2.54996	0.335759	standard
2.55271	0.204182	standard
2.55999	0.158031	standard
4.29938	0.726823	standard
4.30518	0.755508	standard
4.30921	0.753632	standard
4.31499	0.729589	standard
2.1081	0.137528	standard
2.11388	0.194323	standard
2.1146	0.200061	standard
2.11753	0.174494	standard
2.12115	0.236505	standard
2.1232	0.236135	standard
2.12399	0.233154	standard
2.12757	0.242932	standard
2.12985	0.237616	standard
2.13063	0.233271	standard
2.13328	0.183091	standard
2.13686	0.238659	standard
2.14281	0.159543	standard
2.38726	0.0931865	standard
2.39376	0.112806	standard
2.39702	0.101287	standard
2.40443	0.503505	standard
2.41095	0.476888	standard
2.41389	0.855142	standard
2.42064	1.00002	standard
2.42306	0.508434	standard
2.42984	0.527743	standard
2.43761	0.102157	standard
2.44026	0.113933	standard
2.44702	0.103395	standard
2.51982	0.171811	standard
2.5266	0.173813	standard
2.52939	0.28891	standard
2.53292	0.191256	standard
2.53611	0.275911	standard
2.53947	0.25739	standard
2.5425	0.29928	standard
2.5458	0.160198	standard
2.54936	0.261378	standard
2.55202	0.159034	standard
2.5589	0.124044	standard
4.29972	0.568187	standard
4.30528	0.588471	standard
4.30911	0.586996	standard
4.3146	0.568502	standard
2.10969	0.181529	standard
2.11495	0.255972	standard
2.1156	0.263111	standard
2.11832	0.228503	standard
2.12089	0.288293	standard
2.12159	0.299661	standard
2.12349	0.304795	standard
2.12422	0.301625	standard
2.12738	0.319693	standard
2.12941	0.299315	standard
2.1303	0.294938	standard
2.13258	0.240713	standard
2.13561	0.298775	standard
2.13603	0.298763	standard
2.14132	0.207698	standard
2.38929	0.135953	standard
2.39515	0.159985	standard
2.39822	0.143995	standard
2.40492	0.656222	standard
2.41083	0.588984	standard
2.41401	1.00024	standard
2.42053	0.97976	standard
2.42329	0.609781	standard
2.4294	0.688475	standard
2.43642	0.14529	standard
2.43887	0.16176	standard
2.44503	0.148579	standard
2.52151	0.221663	standard
2.52769	0.226885	standard
2.53025	0.383059	standard
2.53352	0.250428	standard
2.53631	0.359001	standard
2.53931	0.343132	standard
2.54211	0.38774	standard
2.54511	0.211897	standard
2.54837	0.341177	standard
2.55084	0.208837	standard
2.55711	0.164886	standard
4.30042	0.745955	standard
4.30548	0.772969	standard
4.30894	0.773345	standard
4.3139	0.746586	standard
2.11217	0.237054	standard
2.11665	0.341075	standard
2.11708	0.347781	standard
2.11962	0.30048	standard
2.12152	0.370001	standard
2.12221	0.384873	standard
2.1239	0.400842	standard
2.1244	0.397531	standard
2.12703	0.426163	standard
2.12892	0.387916	standard
2.12961	0.382263	standard
2.13149	0.310857	standard
2.13429	0.391658	standard
2.13894	0.261217	standard
2.39237	0.200947	standard
2.39733	0.235275	standard
2.4	0.221474	standard
2.40561	0.831258	standard
2.41058	0.728587	standard
2.4132	0.894705	standard
2.41618	0.839637	standard
2.41814	0.884931	standard
2.42143	0.895958	standard
2.4236	0.745353	standard
2.42881	0.876542	standard
2.43463	0.223005	standard
2.43679	0.236433	standard
2.44196	0.222059	standard
2.52419	0.279685	standard
2.52937	0.29209	standard
2.53154	0.471586	standard
2.53431	0.32017	standard
2.53671	0.450187	standard
2.53921	0.467309	standard
2.54161	0.487913	standard
2.54411	0.278625	standard
2.54688	0.434135	standard
2.54906	0.269967	standard
2.55424	0.217835	standard
4.30151	0.966266	standard
4.30567	1.00003	standard
4.30864	0.999332	standard
4.31291	0.965282	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

R-(+)-2-Pyrrolidinone-5-carboxylate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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