Version2.1 2021-01-07T07:11:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 05-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1cc(ccc1O)[C@@H]2C(=C(NC(=S)N2)C)C(=O)Nc3c(c(c(s3)C)C)C(=O)OCC C25071194 RHF 6-31G(d) (6D,7F) CCOc1cc(ccc1O)[C@@H]2C(=C(NC(=S)N2)C)C(=O)Nc3c(c(c(s3)C)C)C(=O)OCC C01[X(C23H27N3O5S2)] 174 C1 557 CCOC(=O)c1c(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(c(c2)OCC)O)sc(c1C)C CCOC(=O)c1c(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(c(c2)OCC)O)sc(c1C)C CCOC(=O)c1c(C)c(C)sc1NC(=O)C2=C(C)NC(=S)N[C@@H]2c3ccc(O)c(OCC)c3 InChIKey=JTRIDGDBVFDGHB-LJQANCHMSA-N InChI=1S/C23H27N3O5S2/c1-6-30-16-10-14(8-9-15(16)27)19-18(12(4)24-23(32)25-19)20(28)26-21-17(22(29)31-7-2)11(3)13(5)33-21/h8-10,19,27H,6-7H2,1-5H3,(H,26,28)(H2,24,25,32)/t19-/m1/s1 InChI=1/C23H27N3O5S2/c1-6-30-16-10-14(8-9-15(16)27)19-18(12(4)24-23(32)25-19)20(28)26-21-17(22(29)31-7-2)11(3)13(5)33-21/h8-10,19,27H,6-7H2,1-5H3,(H,26,28)(H2,24,25,32)/t19-/m1/s1/f/h24-26H CCOc1cc(ccc1O)[C@@H]2C(=C(NC(=S)N2)C)C(=O)Nc3c(c(c(s3)C)C)C(=O)OCC C01[X(C23H27N3O5S2)] 174 C01 557 CCOC(=O)c1c(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(c(c2)OCC)O)sc(c1C)C CCOC(=O)[C]1[C](SC(=[C]1C)C)NC(=O)C1=C(C)N[C]([NH][C@@H]1[C]1[CH][CH][C]([C]([CH]1)OCC)O)S CCO[C]1[CH][C]([CH][CH][C]1O)[C@H]2N[C](S)NC(=C2C(=O)N[C]3SC(=C(C)[C]3C(=O)OCC)C)C InChIKey=QCDAVIVPHRDRAQ-LJQANCHMSA-N InChI=1S/C23H28N3O5S2/c1-6-30-16-10-14(8-9-15(16)27)19-18(12(4)24-23(32)25-19)20(28)26-21-17(22(29)31-7-2)11(3)13(5)33-21/h8-10,19,24-25,27,32H,6-7H2,1-5H3,(H,26,28)/t19-/m1/s1 InChI=1/C23H28N3O5S2/c1-6-30-16-10-14(8-9-15(16)27)19-18(12(4)24-23(32)25-19)20(28)26-21-17(22(29)31-7-2)11(3)13(5)33-21/h8-10,19,24-25,27,32H,6-7H2,1-5H3,(H,26,28)/t19-/m1/s1/f/h26H 3918.3647740878 -2219.4106069 1-A 16838.7738 129 428 557 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|2.975287|3.777095|8.220030|6.878429|7.950564|13.783217|36.858105| |3.203330|3.977287|9.440263|7.941045|6.884322|7.919366|13.711966|36.858105| |4.095861|5.248304|14.638031|13.630678|7.925277|6.842339|7.940163|13.833568|36.858105| |4.078314|4.707259|12.825237|7.998174|5.241371|4.612295|5.252310|8.082708|14.151491|73.516695| |2.829962|3.651062|6.842249|5.020577|7.566245|12.483185|7.492765|4.989460|4.420562|5.988285|36.858105| |2.973464|3.879332|6.892070|4.816746|7.367660|8.952297|5.641924|4.216241|4.008415|5.575613|17.584649|0.500000| |2.600233|3.253055|5.972585|4.161845|5.629425|7.540690|5.750738|4.199751|3.766565|5.326865|12.548132|0.250415|36.858105| |2.207399|2.659155|4.907316|3.317524|4.131010|5.352712|4.761230|3.610585|3.161141|4.639159|7.659040|0.167227|14.351744|36.858105| |2.022032|2.404819|4.495701|3.035365|3.685455|4.872926|4.652866|3.505463|2.981290|4.420072|6.766508|0.148539|8.100575|13.671161|53.358707| 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|3.110730|3.960283|6.542064|4.168957|5.541091|5.395073|4.034157|3.395042|3.430720|5.031196|6.484847|0.201171|8.095652|5.567552|5.650653|3.840601|20.504754|6.098530|4.742322|15.887193|73.516695| |2.798845|3.417995|6.146406|4.011013|4.794615|5.074215|4.333396|3.719267|3.609003|5.348641|5.339225|0.134386|7.870591|6.223678|5.908528|3.712440|19.975297|5.445652|5.944950|13.987991|15.029532|53.358707| |2.869360|3.384469|5.899418|3.613574|4.040640|3.949006|3.476941|3.186410|3.236289|5.007570|3.967389|0.105489|5.073368|4.329501|4.507299|2.926689|16.591590|4.264077|4.416445|7.763125|11.906803|18.709036|36.858105| |2.645987|2.992573|5.327440|3.189210|3.363610|3.298538|3.075049|2.934098|2.982159|4.789802|3.210844|0.084478|3.912017|3.558026|3.892590|2.542082|14.883350|3.623971|3.756471|5.116421|8.048236|10.544695|13.928046|36.858105| |2.595474|2.822446|4.871676|2.791991|2.883689|2.747788|2.556361|2.487681|2.588315|4.276138|2.681167|0.072623|3.125190|2.864978|3.242795|2.161420|12.963924|3.086064|3.018576|3.976176|6.794657|7.028320|8.110714|13.059694|36.858105| |2.760909|3.000049|4.968237|2.798468|2.940042|2.738920|2.474986|2.385015|2.514574|4.125912|2.716713|0.075683|3.129596|2.812360|3.180300|2.141763|12.820754|3.096409|2.916815|4.103474|7.511102|6.741073|7.661939|8.189417|14.184390|36.858105| |3.034585|3.502582|5.677009|3.288290|3.666454|3.389717|2.909800|2.704862|2.839487|4.481055|3.470362|0.098752|4.116575|3.507474|3.816900|2.560545|14.857635|3.781991|3.528711|6.075512|12.058496|9.510996|11.033987|7.423281|7.413690|10.946807|388.023441| |2.614813|2.727851|4.424272|2.426623|2.514709|2.323607|2.111587|2.055986|2.184560|3.652799|2.310867|0.065426|2.575820|2.344983|2.727558|1.865316|11.393229|2.691895|2.420199|3.221582|6.087479|4.917693|4.821800|5.012110|7.398176|12.635352|48.452254|36.858105| |2.309766|2.429388|4.247221|2.401204|2.416968|2.318230|2.216320|2.201018|2.286008|3.885434|2.243302|0.060589|2.548473|2.397488|2.800180|1.882429|11.556245|2.657002|2.539614|3.054235|5.221374|5.129410|5.034461|7.252964|12.634964|7.592511|33.609272|6.103903|36.858105| |2.391984|2.678596|4.965209|3.026165|3.114816|3.168112|3.119765|3.024462|2.981944|4.856787|3.027401|0.077342|3.648026|3.472777|3.900509|2.529880|15.006729|3.528449|3.715708|4.312195|6.535731|8.472146|7.515935|12.892934|7.427810|5.132846|33.781791|3.725115|6.161398|36.858105| |2.194281|2.391013|4.435299|2.646595|2.661204|2.687845|2.695557|2.675747|2.652693|4.455509|2.559254|0.066014|2.981885|2.892537|3.368316|2.214338|13.482342|3.062709|3.106825|3.397261|5.336616|6.101915|5.265403|8.055109|6.500421|4.489057|27.559079|3.480437|6.716500|16.000199|73.516695| |2.365115|2.709475|5.160804|3.283157|3.437688|3.678333|3.732161|3.528229|3.320381|5.263015|3.499704|0.086080|4.329185|4.203309|4.662924|2.964393|17.256077|4.087273|4.439525|4.826208|6.867134|9.615698|6.735992|8.062891|5.121165|4.067410|29.904351|3.091333|4.311308|14.255913|15.361134|73.516695| |2.122655|2.386931|4.633750|2.939934|2.993743|3.256880|3.501765|3.409481|3.117494|5.084027|3.061651|0.074901|3.601047|3.650029|4.328112|2.788927|16.807752|3.755894|3.838904|3.707715|5.459671|6.478391|4.475631|5.169976|3.872796|3.173564|22.748996|2.558603|3.577314|8.071601|12.919878|23.690576|36.858105| |2.078260|2.370996|4.687580|3.076756|3.179114|3.659908|4.169816|3.938116|3.364921|5.357830|3.434143|0.081186|3.982967|4.182161|5.159844|3.308147|19.862910|4.350252|4.204341|3.762825|5.444002|6.125886|3.875269|4.037575|3.128726|2.714619|20.422195|2.238905|2.845718|5.253813|8.258939|14.259938|12.583637|36.858105| |17.573855|8.858580|12.921969|4.847176|3.996164|3.114553|2.855954|3.125061|3.995281|7.341957|2.647690|0.076925|2.394494|2.059008|2.612350|1.999377|12.584432|3.134126|1.848416|2.585516|4.879607|3.389427|2.510099|2.336468|2.279138|2.391800|18.529791|2.276954|2.061067|2.157656|3.551562|3.835095|1.972348|1.955316|0.500000| |17.560268|8.886719|10.238567|4.230847|3.827013|2.990088|2.651098|2.774957|3.390693|5.908081|2.649919|0.078638|2.466523|2.106880|2.621034|1.972577|12.270175|3.077055|1.915830|2.772461|5.427808|3.627017|2.770510|2.544230|2.549543|2.779570|21.708715|2.705949|2.269575|2.265624|3.706835|3.937604|1.979098|1.926545|0.300633|0.500000| |17.574608|8.860026|12.901341|4.878447|4.005904|3.130691|2.878440|3.156469|4.040392|7.441390|2.660107|0.076030|2.505092|2.147905|2.665583|1.991722|12.364734|3.084139|1.958831|2.808750|5.265298|3.822395|2.944227|2.788554|2.767851|2.902544|21.862046|2.747382|2.494761|2.534104|4.172212|4.390124|2.220442|2.139849|0.300614|0.300663|0.500000| |8.836421|17.562953|16.539607|7.148534|6.768714|4.604544|3.782606|3.842577|4.834816|7.502189|3.872312|0.114702|3.593605|2.884758|3.453118|2.572914|15.243906|4.142853|2.543561|4.278671|8.483296|5.488907|4.096389|3.516655|3.313754|3.600563|31.051616|3.203050|2.761971|3.031030|4.725354|5.371131|2.583697|2.522091|0.173241|0.212229|0.212015|0.500000| |8.848405|17.556555|16.540004|7.033786|6.708902|4.547456|3.727091|3.780821|4.749559|7.389339|3.831076|0.117764|3.286311|2.678207|3.337877|2.587779|15.651752|4.263020|2.314041|3.592124|7.102842|4.392895|3.116638|2.717118|2.556554|2.740529|23.212731|2.518109|2.204522|2.439799|3.873753|4.436572|2.212898|2.232733|0.212080|0.212732|0.173364|0.300880|0.500000| |4.654217|7.365146|12.473051|8.937471|17.756327|8.916915|5.661437|4.960945|5.637649|7.511358|7.084222|0.226581|5.503259|3.992442|4.759958|3.693087|20.557802|6.565177|3.208027|6.004787|11.772005|6.522151|4.151082|3.355102|2.942996|3.106451|28.679060|2.682387|2.434373|2.990116|4.545140|5.694205|2.745522|2.845724|0.114620|0.117486|0.114303|0.223565|0.225650|0.500000| |2.548435|3.121497|6.520653|4.955612|5.641945|8.910711|17.725563|8.942877|5.661283|7.551912|6.909597|0.141486|5.652700|5.147678|7.414668|6.206712|33.827455|9.728240|3.848879|4.334501|6.499847|5.484357|3.211579|2.880966|2.393587|2.300020|19.005100|1.970746|2.097928|2.988026|4.630642|6.476599|3.537573|4.455611|0.068384|0.064179|0.068877|0.087409|0.086314|0.124198|0.500000| |2.817899|3.332838|7.650614|5.660191|4.959425|5.629473|8.857074|17.734115|9.013455|13.169139|4.061055|0.096684|3.574646|3.232531|4.384306|3.449090|21.486224|5.246725|2.725339|3.241260|5.143043|4.409974|2.831693|2.684859|2.297883|2.177846|17.118540|1.894322|2.076747|2.844556|4.575909|5.908639|3.370891|3.983943|0.077447|0.068451|0.078235|0.089309|0.088032|0.107685|0.214491|0.500000| |4.933858|5.501938|15.939612|7.988682|5.072942|4.201909|4.448348|6.066760|10.112835|35.667212|3.158459|0.083901|2.828240|2.448574|3.146312|2.417750|15.105941|3.775618|2.153554|2.896869|4.989663|3.957911|2.787532|2.665803|2.428091|2.371454|18.217036|2.122304|2.208912|2.647389|4.336376|4.970535|2.657472|2.729095|0.140971|0.107114|0.142841|0.131145|0.129501|0.118603|0.101263|0.151414|0.500000| |1.832656|2.140465|3.990067|2.639446|3.100087|3.914985|3.870550|3.063485|2.627331|3.989699|5.000362|0.116808|5.867833|9.175982|26.063266|9.559359|50.194009|8.227122|7.549772|4.170227|6.248637|5.124667|2.983938|2.646415|2.230162|2.173407|18.114539|1.880899|1.955089|2.692865|4.202973|5.681339|3.047861|3.640575|0.048523|0.048687|0.049573|0.062491|0.060397|0.082200|0.125898|0.080310|0.058090|0.500000| |2.400938|2.945940|5.608975|3.927296|5.001687|6.937238|6.125885|4.404870|3.761110|5.357848|9.042541|0.216325|5.682331|5.123944|8.220619|9.694120|49.955593|26.021358|3.666682|4.146696|6.865959|4.623387|2.766422|2.391181|2.074004|2.089310|17.869052|1.843292|1.806874|2.331718|3.650660|4.724915|2.479753|2.848097|0.064905|0.062626|0.062325|0.081933|0.087999|0.128462|0.181856|0.106792|0.077668|0.134208|0.500000| |1.835047|2.126003|3.829872|2.454594|2.880680|3.365412|3.122539|2.594621|2.355570|3.629423|4.244287|0.107461|5.895339|8.962833|9.821597|4.881931|27.025049|5.687703|17.551054|4.968789|7.421408|6.285574|3.690022|3.193966|2.678842|2.635679|22.405267|2.246334|2.293328|3.123972|4.787480|6.355437|3.188847|3.452312|0.047692|0.049566|0.049998|0.064009|0.059356|0.079951|0.092640|0.067047|0.054045|0.212146|0.096048|0.500000| |1.882936|2.180930|4.035447|2.623792|3.009627|3.587333|3.518529|2.934916|2.597398|3.999938|4.200715|0.100489|5.890166|8.902783|9.573974|4.723897|26.191087|5.531455|17.542251|4.963015|6.934675|7.085113|4.037699|3.643526|2.914012|2.736347|22.495475|2.278347|2.512539|3.829847|5.780563|8.450978|4.340331|4.948802|0.048934|0.050139|0.052012|0.065582|0.059691|0.080428|0.106847|0.076900|0.058727|0.205512|0.093555|0.301697|0.500000| |2.066969|2.416149|4.338634|2.782609|3.270471|3.729746|3.394570|2.851884|2.634121|4.032647|4.494821|0.113016|6.977943|8.817429|7.740353|4.181022|22.635667|5.374851|17.674126|7.028972|9.515027|10.049339|5.488535|4.516619|3.551652|3.434977|30.173613|2.777230|2.900931|4.283988|6.199885|8.809391|4.016062|4.100206|0.052832|0.055668|0.056921|0.074683|0.066081|0.090996|0.096841|0.072576|0.060307|0.147683|0.090990|0.301804|0.301084|0.500000| |2.618439|3.156626|5.896004|3.924615|4.544194|5.089396|4.676484|3.997350|3.722798|5.520983|5.170718|0.123202|7.539380|6.582711|6.314318|3.874823|20.861949|5.513645|6.383955|9.386513|10.881402|26.054010|9.437813|7.251307|4.718682|4.255488|37.577286|3.195750|3.639235|7.048005|8.768493|17.329844|6.105349|5.874106|0.065682|0.068420|0.073607|0.100223|0.082506|0.119381|0.124207|0.098266|0.081688|0.112646|0.095002|0.131437|0.167720|0.207741|0.500000| |2.744228|2.780777|4.503767|2.419396|2.447864|2.233961|2.050038|2.030884|2.186841|3.715783|2.177646|0.061515|2.377171|2.159370|2.545418|1.759734|10.832762|2.549466|2.198237|2.913079|5.465816|4.420593|4.204110|4.490956|6.461840|8.837959|38.705583|17.557756|5.996572|3.500483|5.964401|5.176287|2.457063|2.149196|0.066120|0.079112|0.081742|0.089956|0.070284|0.071990|0.052874|0.052186|0.060551|0.048774|0.048899|0.056632|0.058073|0.068850|0.081425|0.500000| |2.678380|2.798212|4.431226|2.417874|2.538331|2.326969|2.083849|2.013180|2.144816|3.564232|2.342864|0.067521|2.585797|2.335755|2.723398|1.875265|11.451212|2.723740|2.385894|3.242985|6.367686|4.737077|4.453660|4.282702|5.559076|8.863481|48.743090|17.574391|4.566583|3.251296|5.327210|4.994448|2.342970|2.099494|0.064601|0.078564|0.076668|0.091608|0.072852|0.076752|0.053922|0.051239|0.057727|0.052000|0.051972|0.062180|0.061556|0.075678|0.084238|0.302581|0.500000| |2.276980|2.364916|3.895520|2.156554|2.236452|2.105382|1.936032|1.881164|1.973021|3.315147|2.114958|0.059556|2.369901|2.205764|2.585253|1.758182|10.838573|2.504444|2.321342|2.893206|5.375132|4.416051|4.191411|4.497004|6.510075|8.846505|38.331300|17.564754|6.089119|3.505328|5.992593|5.163857|2.446904|2.133457|0.056018|0.065207|0.066201|0.075464|0.061330|0.065635|0.050796|0.048619|0.053141|0.050043|0.047648|0.060452|0.061173|0.073972|0.081357|0.301368|0.302813|0.500000| |2.383455|2.482549|4.414623|2.479979|2.439659|2.328483|2.260702|2.289588|2.395939|4.136913|2.204942|0.059143|2.463947|2.309598|2.727564|1.849996|11.410433|2.619656|2.405220|2.900125|4.915864|4.845062|4.561427|6.466779|8.850569|5.913018|29.345843|4.932253|17.597779|6.195328|12.959269|7.766761|3.743442|2.937074|0.059249|0.064230|0.072692|0.077612|0.061828|0.067283|0.059179|0.060434|0.065420|0.052833|0.049751|0.060085|0.066805|0.074890|0.097816|0.144017|0.108023|0.131517|0.500000| |2.257461|2.330208|4.004833|2.227556|2.237971|2.125644|2.019563|2.009346|2.103934|3.601830|2.067142|0.056555|2.313935|2.174037|2.565330|1.740144|10.771261|2.462386|2.289245|2.757611|4.840238|4.449995|4.250896|5.441863|8.910480|7.273855|31.278518|7.178133|17.599024|4.590462|8.661311|6.197121|2.974053|2.454160|0.055952|0.062528|0.067718|0.073306|0.058997|0.063348|0.053056|0.052679|0.057396|0.049852|0.046846|0.058328|0.062395|0.072072|0.086375|0.207549|0.141630|0.212830|0.301275|0.500000| |2.064540|2.181127|3.849908|2.206420|2.238539|2.191531|2.116478|2.086302|2.128182|3.611735|2.147732|0.057619|2.464638|2.373619|2.784174|1.853455|11.445698|2.579185|2.575029|2.892298|4.871600|4.855284|4.557756|6.460250|8.849104|5.911364|29.300604|4.927574|17.599379|6.166655|12.950546|7.706809|3.695150|2.895153|0.051807|0.056280|0.061284|0.067990|0.055677|0.062263|0.056451|0.055186|0.056472|0.054581|0.048588|0.064852|0.071755|0.081805|0.097924|0.129706|0.108227|0.145488|0.304291|0.301191|0.500000| |2.177233|2.413520|4.740663|2.958123|2.907807|3.076266|3.344736|3.415893|3.195519|5.374712|2.806302|0.069528|3.171349|3.127381|3.785125|2.515199|15.407280|3.443552|3.194714|3.302725|5.009355|5.620325|4.059153|4.807908|3.783451|3.079468|21.449524|2.518874|3.630937|7.337216|13.266697|16.530858|17.641297|8.821704|0.056321|0.055987|0.064150|0.072011|0.061392|0.073687|0.091949|0.095355|0.078115|0.073786|0.064260|0.075624|0.097361|0.092617|0.138913|0.068533|0.063653|0.066648|0.110314|0.083873|0.102484|0.500000| |1.917672|2.127624|4.059813|2.531633|2.593983|2.805773|2.968739|2.871130|2.650459|4.377177|2.715703|0.067442|3.204484|3.343249|4.012801|2.563566|15.740642|3.394131|3.687647|3.297881|4.952504|5.638517|4.012985|4.716182|3.699316|3.022727|21.157238|2.474676|3.541137|7.178144|12.936890|16.512130|17.629953|8.802871|0.049662|0.050208|0.055597|0.063836|0.055251|0.067303|0.084283|0.079290|0.064245|0.080380|0.062497|0.086955|0.118103|0.107795|0.140749|0.065649|0.062732|0.067046|0.101220|0.081999|0.105972|0.302453|0.500000| |2.292021|2.659343|5.398808|3.661310|3.750201|4.416969|5.330204|5.071205|4.138052|6.404774|3.918465|0.090586|4.386449|4.382054|5.427113|3.597066|21.175805|4.879739|4.076829|4.067479|5.841003|6.464663|3.972531|3.989594|3.092062|2.730058|21.002276|2.251082|2.765562|4.911812|7.530974|12.891020|8.845197|17.572259|0.059959|0.058268|0.065390|0.078100|0.069251|0.090211|0.156813|0.142203|0.088544|0.102656|0.088833|0.092897|0.126736|0.109611|0.171865|0.060402|0.059061|0.058771|0.079866|0.066778|0.076235|0.210793|0.172856|0.500000| |1.911449|2.146197|4.252207|2.749001|2.787210|3.171600|3.671969|3.580259|3.059862|5.018156|2.972923|0.071318|3.318835|3.513993|4.549270|2.990956|18.736699|3.888589|3.541892|3.112509|4.649951|4.876367|3.190106|3.355066|2.723265|2.382867|17.610957|2.011604|2.554080|4.265627|7.163560|10.200210|8.904593|17.562836|0.050486|0.049262|0.054743|0.062523|0.056361|0.069541|0.110617|0.104796|0.070814|0.091365|0.072175|0.084025|0.115582|0.094735|0.122284|0.054082|0.052500|0.053669|0.073823|0.061981|0.072695|0.212442|0.210890|0.300904|0.500000| |1.987606|2.280616|4.431964|2.917522|3.121519|3.687131|4.084353|3.648498|3.105645|4.867180|3.657975|0.085605|4.436809|5.002656|6.137891|3.726531|22.016831|4.717663|5.251938|4.024172|5.712403|6.429612|3.900367|3.912887|3.032119|2.678152|20.611148|2.211162|2.716861|4.836863|7.448396|12.768741|8.833536|17.560219|0.051933|0.051653|0.056205|0.067642|0.060517|0.078744|0.125201|0.100464|0.069464|0.122650|0.083985|0.116245|0.186234|0.136661|0.173169|0.058201|0.058103|0.058849|0.075993|0.065635|0.077441|0.172920|0.211314|0.300347|0.301456|0.500000| 2217.132216 -13061.501750 4947.227520 -240.633716 -6137.775730 3918.365056 -2219.410674 2.001028 4062000000000003 4500706D2696A394 44804FCD8B7FA44B 418737F7FFFFFFFE 37B16C2614EA0800 4315237752003A77