Nicotine

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01151
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
	Note 1	19?22

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	23	24	17	18	20	21	26	25	22	16	19
13	2.744	-12.5	-12.5	0	0	0	0	0	0	0	0	0	0	0
14	0	2.744	-12.5	0	0	0	0	0	0	0	0	0	0	0
15	0	0	2.744	0	0	0	0	0	0	0	0	0	0	0
23	0	0	0	2.28	-10.132	7.828	4.243	0	0	0	0	0	0	0
24	0	0	0	0	2.319	6.254	7.022	0	0	0	0	0	0	0
17	0	0	0	0	0	2.376	-12.855	5.897	0.064	0	0	0	0	0
18	0	0	0	0	0	0	2.593	0.623	7.985	0	0	0	0	0
20	0	0	0	0	0	0	0	3.803	-11.595	7.608	0	0	0	0
21	0	0	0	0	0	0	0	0	3.311	9.402	0	0	0	0
26	0	0	0	0	0	0	0	0	0	4.418	0	0	0	0
25	0	0	0	0	0	0	0	0	0	0	8.662	0	0	0
22	0	0	0	0	0	0	0	0	0	0	0	8.634	4.886	0
16	0	0	0	0	0	0	0	0	0	0	0	0	7.597	7.713
19	0	0	0	0	0	0	0	0	0	0	0	0	0	8.048

Spectra

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

PPM	Amplitude	Peak Type
2.24825	0.013417	standard
2.27298	0.0472372	standard
2.28334	0.055124	standard
2.29287	0.0835983	standard
2.3087	0.0882906	standard
2.32454	0.0598724	standard
2.34725	0.048931	standard
2.3691	0.0413918	standard
2.38372	0.0447373	standard
2.40114	0.0319127	standard
2.41659	0.0139301	standard
2.57214	0.0310771	standard
2.58662	0.043149	standard
2.60311	0.0363582	standard
2.61544	0.027351	standard
2.6326	0.013676	standard
2.74378	1.0	standard
3.27438	0.0225256	standard
3.29765	0.045127	standard
3.32377	0.0475517	standard
3.34621	0.0245148	standard
3.77301	0.0248953	standard
3.78975	0.0413767	standard
3.80371	0.0447492	standard
3.8164	0.0384281	standard
3.83358	0.0240536	standard
4.39669	0.0460848	standard
4.41788	0.0707658	standard
4.4389	0.0428564	standard
7.58145	0.0458968	standard
7.599	0.0622156	standard
7.61174	0.0492192	standard
8.03887	0.0818258	standard
8.05785	0.0761114	standard
8.6288	0.090619	standard
8.64027	0.0956561	standard
8.66217	0.152711	standard
2.36702	0.310164	standard
2.74376	1.0	standard
3.21824	0.0466131	standard
3.35561	0.0437921	standard
3.46036	0.0557401	standard
3.58216	0.0690601	standard
3.73689	0.0595531	standard
4.03375	0.0296111	standard
4.23991	0.071237	standard
4.45748	0.0600021	standard
4.64375	0.0271281	standard
7.43069	0.0322781	standard
7.61111	0.0671221	standard
7.72537	0.0738991	standard
7.97214	0.108174	standard
8.16109	0.0566391	standard
8.66595	0.215058	standard
2.35641	0.221281	standard
2.59128	0.0675471	standard
2.74375	1.0	standard
3.06986	0.0200181	standard
3.25127	0.0427331	standard
3.40144	0.0444271	standard
3.516	0.0363541	standard
3.63363	0.0355461	standard
3.74452	0.0492271	standard
3.81157	0.0497561	standard
3.92852	0.0271651	standard
4.29074	0.0602561	standard
4.43238	0.0656691	standard
4.56698	0.0333771	standard
7.48841	0.0361771	standard
7.60823	0.0649551	standard
7.68738	0.0631791	standard
7.99347	0.0986073	standard
8.11978	0.061606	standard
8.66459	0.222604	standard
2.30464	0.200764	standard
2.39504	0.134904	standard
2.46651	0.0903441	standard
2.58424	0.0568001	standard
2.74378	1.0	standard
3.13145	0.0193131	standard
3.26446	0.0430411	standard
3.37664	0.0444781	standard
3.47166	0.0309601	standard
3.66964	0.0300801	standard
3.75365	0.0447351	standard
3.80751	0.0484021	standard
3.88715	0.0283511	standard
3.94429	0.0233501	standard
4.31951	0.0555941	standard
4.42574	0.0676511	standard
4.52849	0.0357491	standard
7.51663	0.038462	standard
7.60595	0.0639941	standard
7.6667	0.058587	standard
8.00547	0.0932893	standard
8.10044	0.065543	standard
8.66244	0.226882	standard
2.30657	0.200523	standard
2.39995	0.112258	standard
2.47955	0.077741	standard
2.58543	0.0533481	standard
2.74378	1.0	standard
3.1508	0.0196621	standard
3.26912	0.0429581	standard
3.3692	0.0449961	standard
3.45574	0.029882	standard
3.68273	0.0289071	standard
3.75722	0.0434751	standard
3.80627	0.048006	standard
3.92871	0.0234891	standard
4.32958	0.05418	standard
4.42395	0.0683471	standard
4.5157	0.0366741	standard
7.526	0.0393201	standard
7.60515	0.0636851	standard
7.65957	0.05717	standard
8.00974	0.0915814	standard
8.09419	0.066794	standard
8.66152	0.227027	standard
2.30925	0.199322	standard
2.39703	0.094288	standard
2.47762	0.0649081	standard
2.58603	0.0516901	standard
2.65129	0.0450311	standard
2.74378	1.0	standard
3.16627	0.0199501	standard
3.2726	0.0432291	standard
3.36226	0.0456811	standard
3.44305	0.029147	standard
3.69384	0.0280221	standard
3.7602	0.0426361	standard
3.80542	0.0478301	standard
3.91612	0.0236721	standard
4.33781	0.053061	standard
4.42266	0.0688601	standard
4.50558	0.0374711	standard
7.53324	0.0400211	standard
7.60456	0.0635413	standard
7.65371	0.056154	standard
8.01321	0.0903302	standard
8.08922	0.06792	standard
8.6174	0.115849	standard
8.66074	0.226034	standard
2.2768	0.074104	standard
2.31374	0.15573	standard
2.35631	0.0640793	standard
2.38877	0.0527131	standard
2.41696	0.0351	standard
2.4549	0.0172071	standard
2.48555	0.0104251	standard
2.5286	0.0239511	standard
2.55194	0.036747	standard
2.58727	0.048092	standard
2.61688	0.0371501	standard
2.67202	0.0167841	standard
2.74378	1.0	standard
3.23778	0.0216412	standard
3.28589	0.0438791	standard
3.33627	0.0479852	standard
3.38044	0.0260331	standard
3.74502	0.0257133	standard
3.77805	0.0406272	standard
3.8047	0.046505	standard
3.82774	0.0346011	standard
3.86279	0.024094	standard
4.37645	0.0484384	standard
4.41879	0.0705004	standard
4.46068	0.0410371	standard
7.56574	0.043696	standard
7.60086	0.0628111	standard
7.62618	0.0517906	standard
8.02994	0.0848082	standard
8.06795	0.0734018	standard
8.62376	0.09963	standard
8.66102	0.17805	standard
2.29319	0.0886921	standard
2.30767	0.117686	standard
2.32527	0.0845223	standard
2.342	0.060502	standard
2.36534	0.0444315	standard
2.3857	0.0463161	standard
2.40918	0.0324284	standard
2.42958	0.014464	standard
2.48466	0.00263213	standard
2.56496	0.035366	standard
2.58626	0.0453251	standard
2.60745	0.0363045	standard
2.74378	1.0	standard
3.26217	0.0220454	standard
3.29346	0.044796	standard
3.32799	0.047789	standard
3.35782	0.0249732	standard
3.76347	0.0250825	standard
3.78555	0.041463	standard
3.8041	0.045099	standard
3.82086	0.03724	standard
3.84369	0.0238022	standard
4.3899	0.0469652	standard
4.41808	0.0706423	standard
4.44607	0.0422367	standard
7.57621	0.0453863	standard
7.59971	0.0625224	standard
7.6166	0.0498191	standard
8.03583	0.0828078	standard
8.06117	0.0751891	standard
8.62707	0.0930221	standard
8.64277	0.105246	standard
8.66203	0.15877	standard
2.24825	0.013421	standard
2.27298	0.0472532	standard
2.28336	0.055175	standard
2.29285	0.0837123	standard
2.30871	0.0882913	standard
2.32454	0.0598863	standard
2.34732	0.048896	standard
2.3691	0.0413978	standard
2.38371	0.0447274	standard
2.40114	0.0319336	standard
2.41659	0.0139391	standard
2.57204	0.0310671	standard
2.58662	0.043153	standard
2.60311	0.0363642	standard
2.61544	0.027355	standard
2.63261	0.013658	standard
2.74378	1.0	standard
3.27437	0.0225303	standard
3.29765	0.0450811	standard
3.32376	0.0475705	standard
3.34627	0.0244977	standard
3.77296	0.0248631	standard
3.78975	0.0413596	standard
3.80371	0.0447212	standard
3.81639	0.038432	standard
3.8336	0.0240608	standard
4.39669	0.0460877	standard
4.41788	0.0707748	standard
4.4389	0.0428594	standard
7.58145	0.0459031	standard
7.59899	0.0622268	standard
7.61173	0.0492263	standard
8.03887	0.0818308	standard
8.05785	0.0761136	standard
8.62881	0.090629	standard
8.64027	0.0956691	standard
8.66217	0.152715	standard
2.25492	0.0149202	standard
2.27512	0.0474331	standard
2.28249	0.0511144	standard
2.29029	0.0584951	standard
2.29813	0.0754461	standard
2.31097	0.0699733	standard
2.32351	0.0533804	standard
2.3442	0.042266	standard
2.35724	0.0340031	standard
2.37051	0.0415818	standard
2.38242	0.0441755	standard
2.39622	0.0317761	standard
2.40875	0.0137171	standard
2.56412	0.0181864	standard
2.57877	0.0326512	standard
2.58753	0.0419127	standard
2.60099	0.0376806	standard
2.61099	0.0273301	standard
2.62512	0.0134493	standard
2.74378	1.0	standard
3.28165	0.0228174	standard
3.30022	0.045766	standard
3.32112	0.0472896	standard
3.33923	0.0239251	standard
3.77873	0.0252462	standard
3.79224	0.0422618	standard
3.80355	0.044383	standard
3.81407	0.0395627	standard
3.82775	0.0244177	standard
4.40083	0.0454027	standard
4.4178	0.0707814	standard
4.43457	0.0436187	standard
7.5846	0.0463069	standard
7.59553	0.0611473	standard
7.59845	0.0622611	standard
7.60878	0.0488021	standard
8.04063	0.0811831	standard
8.0559	0.0766043	standard
8.62987	0.0891944	standard
8.63905	0.0917867	standard
8.66221	0.150145	standard
2.25942	0.0164957	standard
2.27624	0.0476033	standard
2.28225	0.0489785	standard
2.28858	0.050912	standard
2.29583	0.0512698	standard
2.30065	0.0443376	standard
2.31222	0.06417	standard
2.3228	0.0504772	standard
2.33933	0.0267262	standard
2.35016	0.0229394	standard
2.3604	0.0329798	standard
2.37144	0.041765	standard
2.38151	0.0438882	standard
2.39291	0.0317553	standard
2.40337	0.01368	standard
2.56858	0.0174108	standard
2.5805	0.0322933	standard
2.58825	0.0411131	standard
2.59977	0.037846	standard
2.60786	0.0273786	standard
2.61979	0.013475	standard
2.74378	1.0	standard
3.28654	0.022541	standard
3.30186	0.0456372	standard
3.31939	0.0475868	standard
3.33452	0.0241343	standard
3.78265	0.0254781	standard
3.79398	0.042436	standard
3.80339	0.044004	standard
3.81232	0.040256	standard
3.82366	0.0244691	standard
4.40358	0.0452675	standard
4.41771	0.0711155	standard
4.43172	0.044083	standard
7.58658	0.0462839	standard
7.59817	0.0623921	standard
7.60677	0.0486857	standard
8.0419	0.0807879	standard
8.05463	0.0769724	standard
8.63059	0.088279	standard
8.63828	0.0897901	standard
8.66222	0.148804	standard
2.26258	0.0177557	standard
2.27709	0.0478075	standard
2.28192	0.0482904	standard
2.28747	0.0475614	standard
2.29346	0.0432302	standard
2.30391	0.0347788	standard
2.31313	0.0614632	standard
2.32231	0.0486571	standard
2.33643	0.0246861	standard
2.35388	0.019699	standard
2.36264	0.0326023	standard
2.37217	0.0421347	standard
2.38084	0.0438326	standard
2.39052	0.0317617	standard
2.39957	0.0136329	standard
2.57194	0.0169775	standard
2.58227	0.0321471	standard
2.58884	0.0406632	standard
2.59885	0.0379264	standard
2.60574	0.0277905	standard
2.61597	0.0136784	standard
2.74378	1.0	standard
3.28999	0.0226275	standard
3.30319	0.04582	standard
3.31814	0.0473444	standard
3.33115	0.0240038	standard
3.78551	0.025514	standard
3.79523	0.0425503	standard
3.80322	0.0438387	standard
3.81093	0.040504	standard
3.82071	0.0241472	standard
4.40555	0.044506	standard
4.4176	0.0717525	standard
4.42965	0.044506	standard
7.58812	0.0466579	standard
7.59572	0.0611289	standard
7.59803	0.0619901	standard
7.60534	0.0485572	standard
8.04278	0.080548	standard
8.05365	0.0772792	standard
8.63114	0.0878278	standard
8.63771	0.0887762	standard
8.66223	0.148012	standard
2.26382	0.018541	standard
2.27732	0.0478291	standard
2.28191	0.047582	standard
2.28706	0.046322	standard
2.29265	0.0412976	standard
2.30495	0.033171	standard
2.31351	0.060402	standard
2.32207	0.0480286	standard
2.32591	0.040046	standard
2.33529	0.0242872	standard
2.35527	0.018835	standard
2.36351	0.0323291	standard
2.37246	0.0421563	standard
2.38051	0.0434963	standard
2.3896	0.0317221	standard
2.39804	0.0136314	standard
2.5733	0.0168112	standard
2.58289	0.0319841	standard
2.58912	0.0404217	standard
2.59852	0.0382399	standard
2.60493	0.028031	standard
2.61453	0.0138822	standard
2.74378	1.0	standard
3.29137	0.0226254	standard
3.30369	0.046052	standard
3.3176	0.0471773	standard
3.32982	0.0239346	standard
3.7867	0.0254726	standard
3.79575	0.042525	standard
3.8032	0.0436381	standard
3.81041	0.0405926	standard
3.81952	0.0241373	standard
4.40634	0.0444772	standard
4.41758	0.0707012	standard
4.42887	0.0444353	standard
7.58868	0.0465742	standard
7.59589	0.0612921	standard
7.59796	0.06213	standard
7.60476	0.0485879	standard
8.04318	0.0804984	standard
8.05325	0.0774511	standard
8.63143	0.0880993	standard
8.63741	0.0888499	standard
8.66223	0.147731	standard
2.26487	0.0190717	standard
2.27761	0.048212	standard
2.28177	0.047312	standard
2.28665	0.0453471	standard
2.2919	0.0398893	standard
2.30581	0.0320596	standard
2.31384	0.0594799	standard
2.32195	0.047568	standard
2.3255	0.0407121	standard
2.33431	0.0240249	standard
2.35656	0.018197	standard
2.36441	0.0325442	standard
2.37265	0.0420485	standard
2.3803	0.0434321	standard
2.38876	0.0317973	standard
2.39669	0.0136379	standard
2.57449	0.0166841	standard
2.58353	0.0319365	standard
2.58934	0.0405731	standard
2.59824	0.0383311	standard
2.60412	0.0282171	standard
2.61314	0.0139611	standard
2.74378	1.0	standard
3.29264	0.0226997	standard
3.30406	0.0457005	standard
3.31718	0.047519	standard
3.32863	0.0238638	standard
3.78769	0.0253553	standard
3.79617	0.0425777	standard
3.8032	0.0435742	standard
3.80994	0.040672	standard
3.81851	0.0241475	standard
4.40703	0.0444129	standard
4.4176	0.0706213	standard
4.42818	0.0444129	standard
7.58915	0.0465639	standard
7.59586	0.0610043	standard
7.59792	0.0618323	standard
7.60429	0.0484825	standard
8.04347	0.0803514	standard
8.05296	0.0774916	standard
8.63161	0.0879174	standard
8.63722	0.0885376	standard
8.66223	0.147506	standard
2.2666	0.019836	standard
2.27794	0.048245	standard
2.28153	0.046911	standard
2.28596	0.0438608	standard
2.29062	0.0379279	standard
2.30725	0.030677	standard
2.31443	0.0580604	standard
2.32161	0.0466686	standard
2.3249	0.0412989	standard
2.33264	0.0237953	standard
2.35873	0.0173964	standard
2.3657	0.0323433	standard
2.37308	0.0423202	standard
2.3799	0.0436185	standard
2.38743	0.0317028	standard
2.39445	0.013669	standard
2.57655	0.0165101	standard
2.5846	0.0314971	standard
2.58972	0.0405342	standard
2.59769	0.0381342	standard
2.60293	0.0283762	standard
2.61095	0.0141493	standard
2.74378	1.0	standard
3.29461	0.0227234	standard
3.30483	0.0459173	standard
3.31652	0.0472444	standard
3.32666	0.0238011	standard
3.78937	0.0253354	standard
3.79691	0.0425739	standard
3.80316	0.0435604	standard
3.80919	0.0409258	standard
3.81681	0.0241901	standard
4.40821	0.044463	standard
4.41755	0.071104	standard
4.4269	0.044463	standard
7.59001	0.047423	standard
7.59585	0.0613998	standard
7.59772	0.061476	standard
7.60343	0.0477153	standard
8.04396	0.0789447	standard
8.05238	0.0789447	standard
8.63188	0.0873362	standard
8.63695	0.0877789	standard
8.66223	0.147165	standard
2.26738	0.0202405	standard
2.27814	0.04875	standard
2.2813	0.0470741	standard
2.28566	0.0436675	standard
2.29008	0.0372303	standard
2.30783	0.0301114	standard
2.31468	0.0576179	standard
2.32146	0.0462542	standard
2.32467	0.0414573	standard
2.3319	0.0237694	standard
2.35967	0.0171129	standard
2.36624	0.0321032	standard
2.37326	0.0422488	standard
2.3797	0.0435294	standard
2.38684	0.0316574	standard
2.39348	0.0136844	standard
2.57745	0.016511	standard
2.58502	0.031634	standard
2.58994	0.040522	standard
2.59748	0.0383502	standard
2.60246	0.0285135	standard
2.61006	0.0142104	standard
2.74378	1.0	standard
3.2955	0.0227287	standard
3.30518	0.045814	standard
3.31622	0.0468596	standard
3.32577	0.0237747	standard
3.79006	0.0252207	standard
3.79723	0.0424296	standard
3.8031	0.0433691	standard
3.80886	0.0409442	standard
3.81606	0.0241888	standard
4.4087	0.0443422	standard
4.41761	0.0709388	standard
4.42641	0.0444473	standard
7.59039	0.0474688	standard
7.59593	0.0616151	standard
7.59762	0.0616151	standard
7.60315	0.0474688	standard
8.04416	0.0788723	standard
8.05218	0.0788715	standard
8.63202	0.087483	standard
8.63676	0.0878852	standard
8.66223	0.147031	standard
2.26792	0.0203418	standard
2.27814	0.0486511	standard
2.28536	0.0431228	standard
2.2896	0.0365274	standard
2.30843	0.0298181	standard
2.31487	0.0569409	standard
2.32137	0.0460157	standard
2.32439	0.0419072	standard
2.33131	0.0236896	standard
2.3605	0.0168852	standard
2.36675	0.0321579	standard
2.3734	0.04223	standard
2.37956	0.0434629	standard
2.3863	0.0316303	standard
2.3926	0.0137117	standard
2.57822	0.0164006	standard
2.58541	0.0315714	standard
2.5901	0.0403591	standard
2.59723	0.0384465	standard
2.60199	0.0286935	standard
2.60922	0.0141349	standard
2.74378	1.0	standard
3.29624	0.0227489	standard
3.30544	0.0458804	standard
3.31595	0.0473587	standard
3.32508	0.0236943	standard
3.79073	0.025185	standard
3.79754	0.0423881	standard
3.80312	0.0435234	standard
3.80857	0.0408142	standard
3.8154	0.0242444	standard
4.40909	0.0443346	standard
4.41755	0.070947	standard
4.42601	0.0443346	standard
7.59067	0.0473044	standard
7.59605	0.0619242	standard
7.59749	0.0619242	standard
7.60288	0.0473044	standard
8.04435	0.0788558	standard
8.05199	0.0788558	standard
8.63216	0.087393	standard
8.63667	0.0877124	standard
8.66223	0.146921	standard
2.26909	0.0210387	standard
2.27851	0.048851	standard
2.28498	0.0421009	standard
2.28877	0.0356397	standard
2.30941	0.0292844	standard
2.31525	0.056523	standard
2.32119	0.0453821	standard
2.32395	0.0423964	standard
2.33023	0.023672	standard
2.36193	0.0165223	standard
2.36761	0.0319641	standard
2.37367	0.0423553	standard
2.37929	0.0434118	standard
2.38542	0.031526	standard
2.39115	0.0137389	standard
2.57958	0.016246	standard
2.58612	0.0314492	standard
2.59032	0.0402351	standard
2.59693	0.0384353	standard
2.60119	0.0287769	standard
2.60772	0.0143174	standard
2.74378	1.0	standard
3.29757	0.0228017	standard
3.30589	0.0460446	standard
3.3155	0.0469211	standard
3.32375	0.0236919	standard
3.79186	0.0251774	standard
3.79802	0.0425245	standard
3.80307	0.0434928	standard
3.80807	0.0408483	standard
3.81429	0.0243123	standard
4.40988	0.0443579	standard
4.41755	0.071411	standard
4.42523	0.0443579	standard
7.59125	0.0474217	standard
7.59604	0.0614955	standard
7.59751	0.0614955	standard
7.6023	0.0474217	standard
8.04475	0.0789962	standard
8.05159	0.0789962	standard
8.63234	0.0870172	standard
8.63649	0.0872601	standard
8.66223	0.146742	standard
2.27083	0.0219913	standard
2.27872	0.0483417	standard
2.2842	0.040789	standard
2.28741	0.0341757	standard
2.31087	0.0285585	standard
2.31587	0.0549195	standard
2.32089	0.0443066	standard
2.32329	0.0435159	standard
2.32851	0.0234687	standard
2.36413	0.0160202	standard
2.36896	0.0319341	standard
2.37411	0.042442	standard
2.37885	0.0435033	standard
2.38405	0.0315639	standard
2.38891	0.0137915	standard
2.58167	0.0159181	standard
2.58719	0.0310286	standard
2.5908	0.0396597	standard
2.59636	0.0382423	standard
2.59999	0.0287049	standard
2.60558	0.0145129	standard
2.74378	1.0	standard
3.29959	0.0232676	standard
3.30663	0.0466176	standard
3.31474	0.0466179	standard
3.32178	0.0232676	standard
3.79357	0.024785	standard
3.79881	0.0414013	standard
3.80304	0.0438903	standard
3.80728	0.0414013	standard
3.81252	0.024785	standard
4.41106	0.0444409	standard
4.41755	0.070866	standard
4.42405	0.0444406	standard
7.59211	0.0474542	standard
7.59615	0.0615166	standard
7.5974	0.0615166	standard
7.60144	0.0474542	standard
8.04523	0.0788493	standard
8.05111	0.0788484	standard
8.63261	0.0868738	standard
8.63611	0.0870198	standard
8.66223	0.146498	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Nicotine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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