{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002719","ANALYSIS_ID":"AN004408","VERSION":"1","CREATED_ON":"May 30, 2023, 1:43 pm"},

"PROJECT":{"PROJECT_TITLE":"Comparison of metabolic of A549 cells before and after Gossypol acetate (GAA) treatment","PROJECT_SUMMARY":"A549 cells were seeded into 6-well cell culture dishes and treated with DMSO or 10 μM GAA for 48 h. Analysis of energy metabolites using liquid chromatography-mass spectrometry.","INSTITUTE":"Hangzhou Institute of Medicine (HIM), University of Chinese Academy of Sciences (Zhejiang Cancer Hospital), Chinese Academy of Sciences","LAST_NAME":"Zhou","FIRST_NAME":"Wei","ADDRESS":"Banshan Road","EMAIL":"zhouwei1989@iccas.ac.cn","PHONE":"057188122431"},

"STUDY":{"STUDY_TITLE":"Comparison of metabolic of A549 cells before and after Gossypol acetate (GAA) treatment","STUDY_SUMMARY":"GAA is a natural product with anti-cancer application prospect, but its anti-tumor molecular mechanism is still controversial. Previous studies have showed that GAA can suppress the expression of mitochondrial DNA encoded proteins by targeting LRPPRC, suggesting that GAA may affect mitochondrial metabolism. Here, metabonomics was applied to study of effect of GAA on central carbon metabolism in A549 cells. The metabolomic data showed that GAA significantly decreased tricarboxylic acid cycle ralated metabolites and significantly increased glycolysis-related metabolites. These results indicated that GAA could inhibite oxidative phosphorylation in A549 cells.","INSTITUTE":"Hangzhou Institute of Medicine (HIM), University of Chinese Academy of Sciences (Zhejiang Cancer Hospital), Chinese Academy of Sciences","LAST_NAME":"Zhou","FIRST_NAME":"Wei","ADDRESS":"Banshan Road","EMAIL":"zhouwei1989@iccas.ac.cn","PHONE":"057188122431"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"A549-NC-1",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"A549-NC-1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"A549-NC-2",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"A549-NC-2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"A549-NC-3",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"A549-NC-3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"A549-GAA-1",
"Factors":{"Treatment":"10μM"},
"Additional sample data":{"RAW_FILE_NAME":"A549-GAA-1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"A549-GAA-2",
"Factors":{"Treatment":"10μM"},
"Additional sample data":{"RAW_FILE_NAME":"A549-GAA-2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"A549-GAA-3",
"Factors":{"Treatment":"10μM"},
"Additional sample data":{"RAW_FILE_NAME":"A549-GAA-3.mzML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Cultured cells were collected by trypsin digestion and low-speed centrifugation. The collected cells were rapidly cooled using liquid nitrogen, and the cooled samples were stored in a cryogenic refrigerator at -80 degrees Celsius.","SAMPLE_TYPE":"Lung"},

"TREATMENT":{"TREATMENT_SUMMARY":"A549 cells were seeded in six-well plates and cultured at 37 °C and 5% CO2. When the cell confluence reached about 60%, the corresponding final concentration of GAA or equivalent volume of DMSO was added. The final volume of the medium was 3 ml/well, and the treatment time was 48 hours."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"The collected cells were thawed on ice, then added 500 μM pre-cooled extractant (80% methanol aqueous solution), and whirl for 2 min. Freeze the mixture for 5 min in liquid nitrogen after remove ice for 5 min, it will be whirled for 2 min, circulate this at 3 times. Centrifuge the mixture again with 15000 rpm/min at 4 ℃ for 20 min. Finally take the supernatant into the sample bottle for LC-MS/MS analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Nexera UHPLC LC-30A","COLUMN_NAME":"Merck SeQuant ZIC-pHILIC (100 x 2.1mm,5um)","SOLVENT_A":"10mmol/L ammonium acetate+0.3% ammonia","SOLVENT_B":"90% acetonitrile","FLOW_GRADIENT":"0min A/B (5:95 V/V), 9.5min (50:50 V/V), 11.1 min（5:95 V/V）,14 min (5:95 V/V))","FLOW_RATE":"0.4 ml/min","COLUMN_TEMPERATURE":"40℃"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","ANALYSIS_PROTOCOL_FILE":"Protocol.pdf"},

"MS":{"INSTRUMENT_NAME":"ABI Sciex API 6500 QTrap","INSTRUMENT_TYPE":"Triple quadrupole","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"The data collection system mainly includes ultra-high performance liquid chromatography and tandem mass spectrometry. LIT and triple quadrupole (QQQ) scans were acquired on a triple quadrupole-linear ion trap mass spectrometer(QTRAP), QTRAP® LC-MS/MS System, equipped with an ESI Turbo Ion-Spray interface, operatingin positive and negative ion mode and controlled by Analyst 1.6.3 software (Sciex). The ESI source operation parameters were as follows: source temperature 450 ∘C; ion spray voltage (IS) 5500 V (positive), -4500 V (negative); ion source gas I (GSI), gas II (GSII), curtain gas (CUR) were set at 40, 55, and 35.0 psi, respectively; the collision gas (CAD) was medium. Instrument tuning and mass calibration were performed with 10 and 100 μmol/L polypropylene glycol solutions in QQQ and LIT modes, respectively. A specific set of MRM transitions were monitored for each period according to the metabolites eluted within this period."},

"MS_METABOLITE_DATA":{
"Units":"relative intensity",

"Data":[{"Metabolite":"L-Asparagine","A549-NC-1":"637650","A549-NC-2":"624530","A549-NC-3":"596150","A549-GAA-1":"598230","A549-GAA-2":"383120","A549-GAA-3":"436210"},{"Metabolite":"Succinate/Succinic acid","A549-NC-1":"1553100","A549-NC-2":"1229900","A549-NC-3":"1661700","A549-GAA-1":"792440","A549-GAA-2":"440800","A549-GAA-3":"498360"},{"Metabolite":"L-Serine","A549-NC-1":"882920","A549-NC-2":"931770","A549-NC-3":"907070","A549-GAA-1":"921810","A549-GAA-2":"627740","A549-GAA-3":"676180"},{"Metabolite":"L-Aspartate","A549-NC-1":"5389000","A549-NC-2":"5648900","A549-NC-3":"5755600","A549-GAA-1":"2430500","A549-GAA-2":"1599200","A549-GAA-3":"1474400"},{"Metabolite":"L-Threonine","A549-NC-1":"1070700","A549-NC-2":"1210300","A549-NC-3":"1183600","A549-GAA-1":"1044600","A549-GAA-2":"708930","A549-GAA-3":"783420"},{"Metabolite":"L-Alanine","A549-NC-1":"9318.6","A549-NC-2":"9269.5","A549-NC-3":"11385","A549-GAA-1":"4559.9","A549-GAA-2":"3216.3","A549-GAA-3":"4586.9"},{"Metabolite":"Adenine","A549-NC-1":"181210","A549-NC-2":"168550","A549-NC-3":"192310","A549-GAA-1":"41145","A549-GAA-2":"29161","A549-GAA-3":"30762"},{"Metabolite":"Inosine","A549-NC-1":"78478000","A549-NC-2":"58245000","A549-NC-3":"83640000","A549-GAA-1":"6171500","A549-GAA-2":"23141000","A549-GAA-3":"14199000"},{"Metabolite":"Citrate/Citric acid","A549-NC-1":"1023700","A549-NC-2":"564520","A549-NC-3":"863240","A549-GAA-1":"784750","A549-GAA-2":"947800","A549-GAA-3":"720330"},{"Metabolite":"L-Lactate","A549-NC-1":"13030000","A549-NC-2":"13988000","A549-NC-3":"13742000","A549-GAA-1":"15127000","A549-GAA-2":"10778000","A549-GAA-3":"10679000"},{"Metabolite":"ADP","A549-NC-1":"1116200","A549-NC-2":"1088400","A549-NC-3":"1005500","A549-GAA-1":"2027900","A549-GAA-2":"857780","A549-GAA-3":"915450"},{"Metabolite":"Fumarate/Fumaric acid","A549-NC-1":"1082700","A549-NC-2":"1283200","A549-NC-3":"1285300","A549-GAA-1":"1162800","A549-GAA-2":"805050","A549-GAA-3":"728870"},{"Metabolite":"Uracil","A549-NC-1":"614080","A549-NC-2":"1211200","A549-NC-3":"1063200","A549-GAA-1":"249720","A549-GAA-2":"128210","A549-GAA-3":"148140"},{"Metabolite":"Guanosine","A549-NC-1":"3985200","A549-NC-2":"3881000","A549-NC-3":"3588900","A549-GAA-1":"157370","A549-GAA-2":"1012500","A549-GAA-3":"494650"},{"Metabolite":"Thiamine pyrophosphate (TPP)","A549-NC-1":"30579","A549-NC-2":"30237","A549-NC-3":"22766","A549-GAA-1":"29665","A549-GAA-2":"19633","A549-GAA-3":"19232"},{"Metabolite":"Oxaloacetate","A549-NC-1":"12873","A549-NC-2":"27409","A549-NC-3":"18960","A549-GAA-1":"13796","A549-GAA-2":"10907","A549-GAA-3":"11770"},{"Metabolite":"Methylmalonate","A549-NC-1":"1643900","A549-NC-2":"1330400","A549-NC-3":"1767900","A549-GAA-1":"882270","A549-GAA-2":"479680","A549-GAA-3":"581770"},{"Metabolite":"Malate","A549-NC-1":"8225900","A549-NC-2":"8765600","A549-NC-3":"10231000","A549-GAA-1":"8718700","A549-GAA-2":"5393400","A549-GAA-3":"4976400"},{"Metabolite":"Alpha-Ketoglutaric Acid","A549-NC-1":"401910","A549-NC-2":"468280","A549-NC-3":"404890","A549-GAA-1":"253640","A549-GAA-2":"131730","A549-GAA-3":"111120"},{"Metabolite":"L-Glutamate","A549-NC-1":"50273000","A549-NC-2":"49687000","A549-NC-3":"49114000","A549-GAA-1":"21729000","A549-GAA-2":"14855000","A549-GAA-3":"15238000"},{"Metabolite":"Aconitate","A549-NC-1":"45720","A549-NC-2":"20460","A549-NC-3":"38827","A549-GAA-1":"27548","A549-GAA-2":"39218","A549-GAA-3":"24342"},{"Metabolite":"L-Tyrosine","A549-NC-1":"831000","A549-NC-2":"986420","A549-NC-3":"636860","A549-GAA-1":"399910","A549-GAA-2":"253130","A549-GAA-3":"265520"},{"Metabolite":"Glyoxylate","A549-NC-1":"51548","A549-NC-2":"49163","A549-NC-3":"37814","A549-GAA-1":"37810","A549-GAA-2":"42256","A549-GAA-3":"30819"},{"Metabolite":"NAD+","A549-NC-1":"644960","A549-NC-2":"469290","A549-NC-3":"348800","A549-GAA-1":"275340","A549-GAA-2":"196390","A549-GAA-3":"257080"},{"Metabolite":"D-Glucose 6-phosphate","A549-NC-1":"94419","A549-NC-2":"49434","A549-NC-3":"198790","A549-GAA-1":"513200","A549-GAA-2":"640170","A549-GAA-3":"680230"},{"Metabolite":"Fructose 1,6-bisphosphate","A549-NC-1":"851170","A549-NC-2":"1242900","A549-NC-3":"1710000","A549-GAA-1":"8443000","A549-GAA-2":"11940000","A549-GAA-3":"16383000"},{"Metabolite":"D-Fructose 6-phosphate","A549-NC-1":"9","A549-NC-2":"9","A549-NC-3":"19008","A549-GAA-1":"55026","A549-GAA-2":"64787","A549-GAA-3":"72789"},{"Metabolite":"D-Glucose 1-phosphate","A549-NC-1":"310020","A549-NC-2":"284220","A549-NC-3":"415670","A549-GAA-1":"551880","A549-GAA-2":"338410","A549-GAA-3":"387790"},{"Metabolite":"Glycerol 3-phosphate","A549-NC-1":"640110","A549-NC-2":"687040","A549-NC-3":"555360","A549-GAA-1":"5538100","A549-GAA-2":"3261900","A549-GAA-3":"4114800"},{"Metabolite":"Phosphoenolpyruvic acid","A549-NC-1":"14858","A549-NC-2":"23460","A549-NC-3":"24646","A549-GAA-1":"81233","A549-GAA-2":"41951","A549-GAA-3":"47631"},{"Metabolite":"6-Phosphogluconic acid","A549-NC-1":"178680","A549-NC-2":"9","A549-NC-3":"300390","A549-GAA-1":"591890","A549-GAA-2":"1215600","A549-GAA-3":"1101500"},{"Metabolite":"Pyruvic acid","A549-NC-1":"29771","A549-NC-2":"30623","A549-NC-3":"38272","A549-GAA-1":"31679","A549-GAA-2":"22848","A549-GAA-3":"29653"},{"Metabolite":"D-Erythrose 4-phosphate","A549-NC-1":"9","A549-NC-2":"9","A549-NC-3":"9","A549-GAA-1":"28396","A549-GAA-2":"29885","A549-GAA-3":"36339"},{"Metabolite":"sedoheptulose 7-phosphate","A549-NC-1":"1315000","A549-NC-2":"872150","A549-NC-3":"1134600","A549-GAA-1":"801630","A549-GAA-2":"441200","A549-GAA-3":"583810"},{"Metabolite":"D-Ribulose 5-phosphate","A549-NC-1":"5731400","A549-NC-2":"6429400","A549-NC-3":"8062600","A549-GAA-1":"2553700","A549-GAA-2":"3400700","A549-GAA-3":"3151800"},{"Metabolite":"Dihydroxyacetone phosphate","A549-NC-1":"917550","A549-NC-2":"1094400","A549-NC-3":"1001000","A549-GAA-1":"9","A549-GAA-2":"9","A549-GAA-3":"9"},{"Metabolite":"isocitric acid","A549-NC-1":"158550","A549-NC-2":"67153","A549-NC-3":"190360","A549-GAA-1":"36853","A549-GAA-2":"20457","A549-GAA-3":"18637"},{"Metabolite":"AMP","A549-NC-1":"12948000","A549-NC-2":"17501000","A549-NC-3":"16950000","A549-GAA-1":"429040","A549-GAA-2":"1702600","A549-GAA-3":"1566800"},{"Metabolite":"GMP","A549-NC-1":"399050","A549-NC-2":"600740","A549-NC-3":"591380","A549-GAA-1":"9954.5","A549-GAA-2":"38818","A549-GAA-3":"31211"},{"Metabolite":"dCMP","A549-NC-1":"21825","A549-NC-2":"14964","A549-NC-3":"16527","A549-GAA-1":"9","A549-GAA-2":"9","A549-GAA-3":"9"},{"Metabolite":"dAMP","A549-NC-1":"20696","A549-NC-2":"30943","A549-NC-3":"30669","A549-GAA-1":"9","A549-GAA-2":"9","A549-GAA-3":"9"},{"Metabolite":"IMP","A549-NC-1":"531920","A549-NC-2":"692480","A549-NC-3":"538090","A549-GAA-1":"330850","A549-GAA-2":"268650","A549-GAA-3":"347220"},{"Metabolite":"UMP","A549-NC-1":"2191300","A549-NC-2":"2965500","A549-NC-3":"2656900","A549-GAA-1":"57564","A549-GAA-2":"201120","A549-GAA-3":"191810"},{"Metabolite":"dTMP","A549-NC-1":"108490","A549-NC-2":"190270","A549-NC-3":"164690","A549-GAA-1":"9","A549-GAA-2":"9","A549-GAA-3":"9"},{"Metabolite":"dUMP","A549-NC-1":"16155","A549-NC-2":"38830","A549-NC-3":"27360","A549-GAA-1":"9","A549-GAA-2":"9","A549-GAA-3":"9"},{"Metabolite":"D-Glutamine","A549-NC-1":"1167500","A549-NC-2":"987280","A549-NC-3":"1003800","A549-GAA-1":"1674200","A549-GAA-2":"1320100","A549-GAA-3":"1323600"},{"Metabolite":"PRPP","A549-NC-1":"39951","A549-NC-2":"40438","A549-NC-3":"51093","A549-GAA-1":"497960","A549-GAA-2":"276180","A549-GAA-3":"330960"},{"Metabolite":"UDP-GlcNAc","A549-NC-1":"16249000","A549-NC-2":"13927000","A549-NC-3":"17011000","A549-GAA-1":"17194000","A549-GAA-2":"12082000","A549-GAA-3":"10557000"},{"Metabolite":"BPG","A549-NC-1":"244120","A549-NC-2":"321310","A549-NC-3":"322320","A549-GAA-1":"1208100","A549-GAA-2":"565690","A549-GAA-3":"752540"},{"Metabolite":"ATP","A549-NC-1":"13084000","A549-NC-2":"11742000","A549-NC-3":"10273000","A549-GAA-1":"27189000","A549-GAA-2":"10027000","A549-GAA-3":"10992000"},{"Metabolite":"2-Phospho-D-glyceric acid","A549-NC-1":"88382","A549-NC-2":"103280","A549-NC-3":"102280","A549-GAA-1":"633130","A549-GAA-2":"598050","A549-GAA-3":"621060"},{"Metabolite":"Guanosine diphosphate (GDP)","A549-NC-1":"691290","A549-NC-2":"537990","A549-NC-3":"579300","A549-GAA-1":"175250","A549-GAA-2":"230310","A549-GAA-3":"242550"},{"Metabolite":"Glyceraldehyde 3-phosphate","A549-NC-1":"685170","A549-NC-2":"727130","A549-NC-3":"789170","A549-GAA-1":"9","A549-GAA-2":"9","A549-GAA-3":"9"},{"Metabolite":"Xyluose-5-phosphate","A549-NC-1":"1695300","A549-NC-2":"1792100","A549-NC-3":"2497500","A549-GAA-1":"1606700","A549-GAA-2":"1950100","A549-GAA-3":"1927500"},{"Metabolite":"argininosuccinic acid","A549-NC-1":"40668","A549-NC-2":"45214","A549-NC-3":"38945","A549-GAA-1":"36237","A549-GAA-2":"30140","A549-GAA-3":"26413"},{"Metabolite":"phosphorylethanolamine","A549-NC-1":"62215","A549-NC-2":"62701","A549-NC-3":"72366","A549-GAA-1":"4578100","A549-GAA-2":"3811500","A549-GAA-3":"3437100"},{"Metabolite":"L-citrulline","A549-NC-1":"113560","A549-NC-2":"85819","A549-NC-3":"111810","A549-GAA-1":"103870","A549-GAA-2":"76230","A549-GAA-3":"92181"},{"Metabolite":"L-Arginine","A549-NC-1":"21584000","A549-NC-2":"23096000","A549-NC-3":"23614000","A549-GAA-1":"22195000","A549-GAA-2":"16115000","A549-GAA-3":"17797000"},{"Metabolite":"L-Cystine","A549-NC-1":"52497","A549-NC-2":"76395","A549-NC-3":"69469","A549-GAA-1":"32666","A549-GAA-2":"10062","A549-GAA-3":"8473.4"},{"Metabolite":"Acetyl-CoA","A549-NC-1":"584720","A549-NC-2":"506870","A549-NC-3":"566180","A549-GAA-1":"763210","A549-GAA-2":"165740","A549-GAA-3":"274860"},{"Metabolite":"Succinyl-CoA","A549-NC-1":"10128","A549-NC-2":"24104","A549-NC-3":"17538","A549-GAA-1":"11235","A549-GAA-2":"9","A549-GAA-3":"7833.6"},{"Metabolite":"Beta-Leucine","A549-NC-1":"20444000","A549-NC-2":"21445000","A549-NC-3":"21411000","A549-GAA-1":"18333000","A549-GAA-2":"13536000","A549-GAA-3":"14359000"},{"Metabolite":"Lysine","A549-NC-1":"22515000","A549-NC-2":"21219000","A549-NC-3":"20465000","A549-GAA-1":"33248000","A549-GAA-2":"29571000","A549-GAA-3":"30770000"},{"Metabolite":"L-cysteine","A549-NC-1":"3497.8","A549-NC-2":"4006.7","A549-NC-3":"5057.6","A549-GAA-1":"3176.3","A549-GAA-2":"2788.7","A549-GAA-3":"2756.8"},{"Metabolite":"ornithine","A549-NC-1":"48565","A549-NC-2":"53402","A549-NC-3":"59503","A549-GAA-1":"97094","A549-GAA-2":"67398","A549-GAA-3":"80708"}],

"Metabolites":[{"Metabolite":"L-Asparagine","KEGG CID":"C00152","HMDB":"HMDB00168","Pubchem CID":"6267","CAS":"70-47-3","ChEBI":"17196","Metlin":"14"},{"Metabolite":"Succinate/Succinic acid","KEGG CID":"C00042","HMDB":"HMDB00254","Pubchem CID":"1110","CAS":"110-15-6","ChEBI":"-","Metlin":"-"},{"Metabolite":"L-Serine","KEGG CID":"C00065","HMDB":"HMDB00187","Pubchem CID":"5951","CAS":"56-45-1","ChEBI":"17115","Metlin":"5203"},{"Metabolite":"L-Aspartate","KEGG CID":"C00049","HMDB":"HMDB00191","Pubchem CID":"5960","CAS":"56-84-8","ChEBI":"17053","Metlin":"5206"},{"Metabolite":"L-Threonine","KEGG CID":"C00188","HMDB":"HMDB00167","Pubchem CID":"6288","CAS":"72-19-5","ChEBI":"16857","Metlin":"32"},{"Metabolite":"L-Alanine","KEGG CID":"C00041","HMDB":"HMDB00161","Pubchem CID":"5950","CAS":"56-41-7","ChEBI":"16977","Metlin":"-"},{"Metabolite":"Adenine","KEGG CID":"C00147","HMDB":"HMDB00034","Pubchem CID":"190","CAS":"73-24-5","ChEBI":"16708","Metlin":"85"},{"Metabolite":"Inosine","KEGG CID":"C00294","HMDB":"HMDB00195","Pubchem CID":"6021","CAS":"58-63-9","ChEBI":"17596","Metlin":"84"},{"Metabolite":"Citrate/Citric acid","KEGG CID":"C00158","HMDB":"HMDB00094","Pubchem CID":"311","CAS":"77-92-9","ChEBI":"30769","Metlin":"124"},{"Metabolite":"L-Lactate","KEGG CID":"C00186","HMDB":"HMDB00190","Pubchem CID":"107689","CAS":"79-33-4","ChEBI":"422","Metlin":"5205"},{"Metabolite":"ADP","KEGG CID":"C00008","HMDB":"HMDB01341","Pubchem CID":"6022","CAS":"58-64-0","ChEBI":"16761","Metlin":"6175"},{"Metabolite":"Fumarate/Fumaric acid","KEGG CID":"C00122","HMDB":"HMDB00134","Pubchem CID":"444972","CAS":"110-17-8","ChEBI":"18012","Metlin":"3242"},{"Metabolite":"Uracil","KEGG CID":"C00106","HMDB":"HMDB00300","Pubchem CID":"1174","CAS":"66-22-8","ChEBI":"17568","Metlin":"258"},{"Metabolite":"Guanosine","KEGG CID":"C00387","HMDB":"HMDB00133","Pubchem CID":"6802","CAS":"118-00-3","ChEBI":"16750","Metlin":"87"},{"Metabolite":"Thiamine pyrophosphate (TPP)","KEGG 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}

}