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CCOc1cc(ccc1OC(=O)c2ccco2)[C@@H]3C(=C(OC4=C3C(=O)C[C@@H](C4)c5ccco5)N)C#N C01[X(C27H22N2O7)] 168 C01 584 CCOc1cc(ccc1OC(=O)c1ccco1)[C@@H]1C(=C(N)OC2=C1C(=O)C[C@@H](C2)c1ccco1)C#N CCO[C]1[CH][C]([CH][CH][C]1OC(=O)C1=[CH][CH]=CO1)[C@@H]1C(=C(N)OC2=C1C(=O)C[C@@H](C2)C1=[CH][CH]=CO1)C#N CCO[C]1[CH][C]([CH][CH][C]1OC(=O)c2occc2)[C@@H]3C(=C(N)OC4=C3C(=O)C[C@@H](C4)c5occc5)C#N InChIKey=XSYHQCCOQMAXBK-UPCLLVRISA-N InChI=1S/C27H22N2O7/c1-2-32-22-12-15(7-8-20(22)36-27(31)21-6-4-10-34-21)24-17(14-28)26(29)35-23-13-16(11-18(30)25(23)24)19-5-3-9-33-19/h3-10,12,16,24H,2,11,13,29H2,1H3/t16-,24+/m0/s1 InChI=1/C27H22N2O7/c1-2-32-22-12-15(7-8-20(22)36-27(31)21-6-4-10-34-21)24-17(14-28)26(29)35-23-13-16(11-18(30)25(23)24)19-5-3-9-33-19/h3-10,12,16,24H,2,11,13,29H2,1H3/t16-,24+/m0/s1 3659.0896149880 -1668.1364636 1-A 23322.0653 127 457 584 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88.2107 104.6633 106.5729 110.0434 116.4018 138.7580 144.1752 184.5144 203.1151 221.5349 224.3766 240.8976 248.8260 266.7901 282.5573 298.0733 301.1341 338.1374 347.6920 355.5540 357.5635 379.9216 403.2227 413.6392 437.0522 450.1521 495.9481 511.4107 527.8394 531.9986 555.6306 567.4306 585.7205 600.2868 614.9860 634.4450 640.8239 658.0266 659.3960 674.1320 677.8403 681.2093 708.8353 714.3717 733.2842 782.3310 792.4606 795.1220 814.0033 848.5250 853.3368 859.2819 875.4062 876.3509 887.4077 896.9413 902.9703 923.6285 940.5590 966.5926 969.5667 969.9712 973.6502 979.0562 987.2396 990.4587 994.5104 1008.5880 1030.0668 1037.7512 1038.3459 1058.6101 1073.8030 1102.4908 1105.8328 1118.7801 1133.2784 1152.9333 1165.9421 1203.2768 1206.7996 1209.4487 1210.3048 1215.3530 1235.7374 1252.0958 1265.2227 1268.1127 1280.4104 1286.5039 1298.1146 1300.8927 1307.8402 1330.9985 1345.3438 1347.0474 1355.0723 1363.8017 1384.8190 1387.8901 1397.4693 1423.8391 1426.4954 1432.1327 1435.6029 1453.7230 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0.481844 0.511599 0.512543 0.415523 -1667.654619 -1667.624865 -1667.623920 -1667.720940 3.254067D-04 MUNgauss RevisionA2.1 retrievium 09-Jun-2021 DUDE CCOc1cc(ccc1OC(=O)c2ccco2)[C@@H]3C(=C(OC4=C3C(=O)C[C@@H](C4)c5ccco5)N)C#N C00718372 RHF 6-31G(d) (6D,10F) C1 486.142701 |X|Y|Z| 130.487474 65.300815 45.064761 72.684448 28 6 8 24 4 |36.858105| |12.577398|36.858105| |8.084351|13.520186|73.516695| |5.242484|7.988980|25.242940|36.858105| |4.394437|6.676913|13.995808|13.756305|36.858105| |3.332417|4.489466|9.216484|7.883160|13.683673|36.858105| |2.978778|3.783195|8.215192|6.843312|7.949715|13.771306|36.858105| |3.205811|3.981651|9.427182|7.921644|6.901604|7.939350|13.730103|36.858105| |4.095782|5.250293|14.584362|13.683833|7.978371|6.883421|7.966736|13.886328|36.858105| |4.062582|4.679093|12.689448|7.952757|5.220765|4.595928|5.225288|8.024984|13.818519|73.516695| |4.136594|4.470758|11.249598|6.201409|4.375384|3.839855|4.202337|5.759228|8.159804|25.440500|36.858105| |4.150615|4.546096|10.747322|6.003509|4.451314|3.898403|4.155874|5.351354|7.070776|15.154433|16.077725|73.516695| |3.673219|3.657910|8.384335|4.374114|3.341932|3.002360|3.254816|4.193470|5.263982|14.569892|12.956553|14.505752|36.858105| |3.304107|3.158584|6.729575|3.473281|2.796204|2.539811|2.707717|3.313028|3.930559|9.347391|7.492998|11.442247|14.167001|36.858105| |2.892963|2.724925|5.653241|2.930679|2.421324|2.227164|2.372574|2.848707|3.277900|7.570517|5.198215|7.865348|8.599276|13.307752|36.858105| |2.935821|2.811677|5.970013|3.121356|2.551180|2.351064|2.528971|3.084743|3.565954|8.538563|5.362422|7.545183|8.842204|8.626828|14.169365|36.858105| |3.349187|3.318158|7.475082|3.942306|3.083018|2.809989|3.064151|3.910328|4.733754|12.769510|7.790418|9.595039|14.141756|8.612194|8.618012|14.289932|73.516695| |2.835835|3.661234|6.849712|4.999780|7.545403|12.431729|7.492875|4.992748|4.430641|5.965954|2.945226|5.372836|2.421369|2.116370|1.890314|1.977992|4.077166|36.858105| |3.012092|3.944088|6.955848|4.834607|7.441698|8.965065|5.623647|4.216100|4.028063|5.566578|2.812979|5.195441|2.329338|2.058029|1.836848|1.907268|3.899766|17.593091|0.500000| |2.420839|2.988957|5.595730|3.921811|5.151481|7.487416|6.283845|4.365908|3.729378|5.246244|2.676816|4.978514|2.227820|1.982253|1.770709|1.830844|3.722827|12.563315|0.248803|36.858105| |2.099109|2.515329|4.738604|3.236972|3.970869|5.445512|5.267336|3.839637|3.211114|4.680470|2.385910|4.366588|2.032657|1.820112|1.648531|1.711552|3.447620|7.611438|0.162620|14.221177|36.858105| |2.013203|2.393235|4.523088|3.062400|3.694099|4.952492|4.901493|3.657197|3.061436|4.518326|2.263464|4.048160|1.957068|1.745069|1.601525|1.681973|3.383122|6.634490|0.142768|8.106301|14.161553|73.516695| |2.172166|2.614464|4.910917|3.332991|4.128422|5.480796|5.044597|3.766197|3.237635|4.729011|2.326602|4.105545|2.011824|1.778857|1.638860|1.736511|3.511390|7.651543|0.163815|6.966201|8.156910|24.913480|36.858105| |2.536811|3.161842|5.891286|4.097650|5.509268|7.551092|5.894664|4.252992|3.770204|5.316265|2.588733|4.581972|2.198554|1.926259|1.757900|1.862944|3.807258|12.572595|0.250469|7.767084|6.941105|14.372334|14.357876|36.858105| |2.668576|3.314148|5.992215|3.976486|5.170192|5.860667|4.625490|3.712802|3.522823|5.109562|2.479933|4.322702|2.142725|1.878558|1.733164|1.849963|3.764845|7.381915|0.195368|4.989871|4.526316|9.165316|7.868135|12.847420|36.858105| |3.089380|3.944161|6.835295|4.414182|5.879949|5.817467|4.357272|3.649555|3.668340|5.321300|2.598225|4.543617|2.236194|1.959549|1.799875|1.915810|3.906123|6.688978|0.203645|4.463539|3.846691|7.237534|5.435642|8.151039|15.927104|73.516695| |2.289617|2.715846|4.916942|3.136826|3.738743|4.125643|3.622968|3.067481|2.902172|4.404548|2.154663|3.714941|1.913574|1.693616|1.589567|1.705368|3.421933|4.813667|0.126989|3.815408|3.767630|8.084540|6.706348|7.412679|12.558636|14.318127|36.858105| |2.052600|2.397632|4.470030|2.884968|3.327701|3.842073|3.649332|3.087971|2.806013|4.303907|2.096802|3.592937|1.874511|1.658643|1.565295|1.686488|3.377550|4.354213|0.107903|3.722548|3.951232|9.213318|7.625982|6.600796|7.493754|9.348293|12.425190|36.858105| |2.144205|2.509596|4.795913|3.133453|3.537402|4.105547|4.061165|3.482110|3.119962|4.778302|2.282200|3.855764|2.037577|1.782953|1.685398|1.834744|3.707377|4.337505|0.104822|3.658467|3.833568|8.732309|6.835339|6.239789|6.804160|8.962115|8.899700|17.545206|0.500000| |1.947710|2.282492|4.261725|2.792028|3.277581|3.991690|3.843261|3.119278|2.746770|4.169946|2.058832|3.585416|1.824649|1.624353|1.520405|1.620462|3.239500|4.867677|0.116025|4.519346|5.262937|14.354027|12.712014|7.557282|6.492871|8.201803|7.600252|12.420916|0.247833|36.858105| |1.811391|2.060611|3.806053|2.384869|2.658571|2.956008|2.864739|2.530566|2.339590|3.704811|1.832085|3.132539|1.671663|1.496171|1.429559|1.539840|3.038718|3.255574|0.083566|2.919560|3.124946|6.977636|4.979233|4.381979|4.925218|6.993014|7.581272|12.739732|0.253735|7.595827|36.858105| |1.703326|1.906449|3.546272|2.193466|2.374461|2.593852|2.578337|2.351352|2.186731|3.538683|1.752168|2.969575|1.622098|1.455452|1.405507|1.522844|2.984635|2.744350|0.070704|2.494567|2.656543|5.743854|3.849449|3.479011|3.832181|5.769282|5.241342|7.325061|0.194470|5.246559|14.206959|36.858105| |1.537287|1.699039|3.118749|1.900833|2.049492|2.209533|2.179911|2.003461|1.883841|3.081331|1.550148|2.644931|1.446882|1.312823|1.272738|1.369357|2.654149|2.358621|0.061953|2.187738|2.330860|4.926421|3.184682|2.898475|3.167487|4.919330|4.174705|5.133836|0.130026|4.177780|8.559799|13.215550|36.858105| |1.537267|1.707413|3.098352|1.890597|2.071530|2.240613|2.170105|1.964526|1.849727|2.997909|1.517358|2.612856|1.407037|1.280508|1.233757|1.317914|2.555769|2.460493|0.065314|2.293925|2.452507|5.202091|3.386209|3.057728|3.355561|5.167379|4.518132|5.328622|0.124236|4.522572|8.756534|8.601876|14.248205|36.858105| |1.685214|1.902022|3.451861|2.135581|2.390390|2.627187|2.505891|2.216700|2.071651|3.298894|1.658210|2.864186|1.518539|1.373314|1.312171|1.400931|2.741119|2.965395|0.078181|2.724066|2.923679|6.388578|4.379351|3.873565|4.317388|6.339091|6.326622|7.846243|0.160348|6.338638|14.116456|8.642977|8.629363|14.135978|73.516695| |1.868882|2.186582|4.109221|2.734402|3.194294|4.085367|4.168405|3.279152|2.769023|4.172416|2.172752|4.002782|1.878695|1.706051|1.551092|1.597914|3.180699|5.018807|0.118188|7.872403|14.019411|15.258936|5.457156|4.661422|3.437906|5.372567|3.030352|3.232097|0.087455|4.196910|2.705501|2.362776|2.119437|2.224047|4.586594|53.358707| |2.415503|2.947090|5.431587|3.698597|4.646758|5.907426|5.144933|3.942275|3.500456|5.037798|2.671525|5.139454|2.216889|2.003360|1.769679|1.799166|3.630541|7.474589|0.193145|13.319287|8.023912|9.322424|4.584592|5.033123|3.789030|6.445786|3.022016|2.915951|0.080027|3.387191|2.398637|2.101543|1.881336|1.967192|4.049381|9.113486|36.858105| |2.345871|2.805061|5.101394|3.358405|4.014731|4.669427|4.214706|3.477993|3.186810|4.723768|2.581321|5.072685|2.157306|1.980600|1.741173|1.747319|3.493014|5.313915|0.147269|7.415923|5.608157|7.197580|3.603087|3.894980|3.138834|5.480381|2.579867|2.485213|0.068341|2.823381|2.099828|1.867172|1.692667|1.766176|3.579221|7.292867|16.726235|53.358707| |17.575341|8.863967|12.962720|4.864925|4.012732|3.124649|2.855628|3.119003|3.980363|7.297703|4.067174|6.870815|3.775546|3.358074|3.031855|3.156760|6.389217|2.658249|0.077110|2.266388|1.996650|3.456035|2.111309|2.444597|2.609401|5.333367|2.281930|2.055206|0.060137|1.921673|1.827929|1.735879|1.563693|1.551164|3.005374|2.422872|2.223291|2.913633|0.500000| |17.552573|8.880656|10.250877|4.243874|3.838026|2.999028|2.653914|2.777059|3.391041|5.888515|3.370330|6.110404|3.057670|2.832068|2.528913|2.543391|5.021604|2.654690|0.079736|2.285909|1.988786|3.391149|2.058026|2.394402|2.542310|5.267365|2.199976|1.954452|0.056004|1.856986|1.739267|1.632161|1.486887|1.496311|2.909014|2.421126|2.295366|3.056575|0.300420|0.500000| |17.580430|8.870538|12.959072|4.919824|4.025388|3.143868|2.887418|3.170159|4.059800|7.450321|4.581202|8.448779|4.105353|3.791248|3.217964|3.163617|6.364531|2.661395|0.077576|2.330714|2.028441|3.427421|2.046320|2.356011|2.418612|4.857936|2.088820|1.906010|0.055397|1.832049|1.688896|1.594932|1.443608|1.441225|2.797419|2.487867|2.367098|3.174798|0.300779|0.300261|0.500000| |8.843133|17.558824|16.543349|7.192845|6.798606|4.627331|3.797622|3.863676|4.865908|7.486717|4.170428|8.034009|3.367507|2.979479|2.541094|2.567893|5.311359|3.866442|0.119266|3.206063|2.639707|4.362613|2.641690|3.201972|3.259607|6.841836|2.637108|2.331363|0.066913|2.269594|1.998324|1.833878|1.644022|1.666678|3.312333|3.129519|3.268096|4.304513|0.173360|0.212237|0.212405|0.500000| |8.844120|17.555814|16.527748|7.018710|6.740059|4.567042|3.725010|3.769718|4.726375|7.323750|3.767699|6.636558|3.175118|2.752722|2.444503|2.562048|5.320511|3.858503|0.117689|3.045364|2.571202|4.422724|2.786789|3.437052|3.781028|8.417238|3.063470|2.622363|0.075810|2.447545|2.241369|2.058168|1.828624|1.844089|3.675148|3.003342|2.918594|3.713580|0.212033|0.212555|0.173436|0.300736|0.500000| |4.675705|7.419268|12.548821|8.929372|17.786731|8.952356|5.668447|4.972621|5.663212|7.488528|3.714636|6.802544|2.962645|2.547588|2.231614|2.330389|4.889185|7.081701|0.231369|4.814596|3.706977|6.150025|3.926711|5.332524|5.379257|12.014960|3.817898|3.242695|0.092893|3.164392|2.617102|2.318232|2.025916|2.072455|4.261026|4.084324|4.440248|5.313869|0.115500|0.117843|0.114534|0.222122|0.229833|0.500000| |2.551416|3.126535|6.517770|4.937819|5.640884|8.895916|17.731314|8.942387|5.672493|7.522851|3.545805|6.260849|2.867264|2.440400|2.171483|2.306548|4.860703|6.914032|0.140573|6.798139|6.354310|10.578268|5.634576|5.905924|4.375523|6.969929|3.573181|3.790669|0.116844|4.218811|2.974613|2.670308|2.253311|2.244396|4.617772|6.827137|5.291229|5.786475|0.068362|0.064255|0.069089|0.087771|0.086273|0.124323|0.500000| |2.819169|3.335173|7.639953|5.655244|4.968214|5.636818|8.865343|17.731671|9.023689|13.132856|5.549341|8.909269|4.267797|3.382607|2.945175|3.214836|7.219836|4.062847|0.096548|3.778742|3.502539|6.014614|3.389527|3.633014|3.195522|5.496057|2.756502|2.857705|0.089989|2.903954|2.398119|2.269014|1.940445|1.884853|3.733405|4.238288|3.468118|4.252432|0.077227|0.068489|0.078584|0.089792|0.087726|0.107880|0.214449|0.500000| |3.239306|3.086045|6.386581|3.304830|2.713391|2.467816|2.603147|3.115753|3.642331|8.118237|6.545453|11.718175|8.849513|17.815245|8.441525|5.860459|10.452638|2.077397|0.056508|1.967939|1.799120|3.034624|1.727232|1.870008|1.811906|3.364791|1.626834|1.588210|0.047042|1.569113|1.432334|1.386571|1.256669|1.232749|2.352859|2.310065|2.022218|2.757565|0.088754|0.078212|0.105642|0.083059|0.074011|0.069312|0.065468|0.087477|0.500000| |2.591240|2.416379|4.865615|2.530893|2.141964|1.984669|2.098797|2.462769|2.773977|6.115600|4.073410|6.499778|5.852154|8.460962|17.807669|8.807751|10.449456|1.713308|0.046447|1.617467|1.514106|2.616469|1.501304|1.600922|1.580996|2.914254|1.460574|1.439469|0.042809|1.400971|1.324859|1.306090|1.190918|1.155437|2.174296|1.952643|1.623342|2.185931|0.075141|0.064225|0.079848|0.063223|0.060766|0.055496|0.053952|0.070654|0.192400|0.500000| |2.668493|2.557730|5.330374|2.812995|2.347905|2.184904|2.346233|2.812909|3.175333|7.285377|4.275339|6.194032|6.061190|5.828665|8.611072|17.830646|16.581610|1.861736|0.049813|1.722349|1.624733|2.866590|1.670916|1.780599|1.782067|3.267044|1.664508|1.654046|0.050093|1.577886|1.524377|1.521113|1.370301|1.311090|2.462330|2.067312|1.678819|2.210401|0.080709|0.065149|0.078134|0.064701|0.066088|0.060005|0.060066|0.081737|0.123184|0.195217|0.500000| |2.131405|2.495833|4.424429|2.771716|3.292429|3.585706|3.139450|2.678252|2.552757|3.922022|1.955694|3.407576|1.748079|1.565280|1.470978|1.564908|3.108616|4.326104|0.119024|3.594632|3.584099|7.568131|5.919333|6.226525|9.015742|12.037912|17.520464|8.822998|0.173998|6.832169|6.925142|4.787513|4.136970|4.815741|12.433629|4.002783|2.907757|3.414268|0.058610|0.057699|0.054182|0.068269|0.077880|0.095592|0.086787|0.067436|0.042044|0.037778|0.042428|0.500000| |2.362892|2.770231|4.988705|3.104687|3.582518|3.752488|3.332107|2.936918|2.855977|4.411849|2.151200|3.669430|1.930897|1.706811|1.613864|1.742761|3.490405|4.086414|0.110367|3.255175|3.162783|6.529055|4.972476|5.587993|9.001763|13.408161|17.602027|8.749389|0.213667|5.503748|6.840184|5.267389|4.205128|4.374449|10.061724|3.559561|2.674922|3.170174|0.066401|0.063138|0.059278|0.073213|0.088158|0.102351|0.089299|0.073598|0.045287|0.041192|0.047526|0.303062|0.500000| |1.825819|2.115404|4.001261|2.617347|2.986626|3.640542|3.709495|3.066124|2.649818|4.077143|2.015857|3.497397|1.798662|1.603886|1.507437|1.609231|3.207429|4.202963|0.099409|4.119665|5.010887|13.760737|9.034873|5.790225|4.914622|6.684856|5.521476|8.786873|0.218692|17.570683|6.776229|5.238392|4.161820|4.310276|9.890452|5.773208|3.171005|3.644037|0.050221|0.048159|0.048147|0.058323|0.062131|0.078620|0.117192|0.081479|0.042967|0.038634|0.043654|0.138904|0.123131|0.500000| |1.820887|2.112595|3.874165|2.490835|2.913795|3.446206|3.258319|2.696859|2.422481|3.724923|1.869556|3.282106|1.668906|1.501297|1.408220|1.490688|2.952568|4.282434|0.107244|4.133681|4.829787|12.265854|8.981187|6.141297|5.571917|7.427148|6.676492|8.781937|0.174130|17.534176|7.026177|4.854705|4.195753|4.887164|12.631089|5.480942|3.206419|3.693608|0.049726|0.048738|0.047624|0.058823|0.062946|0.079986|0.098024|0.070034|0.040504|0.036252|0.040351|0.195625|0.137540|0.303411|0.500000| |1.735165|1.935571|3.649027|2.258219|2.402272|2.614908|2.653970|2.463881|2.285897|3.732007|1.832450|3.074824|1.705075|1.522326|1.477304|1.613912|3.169352|2.682853|0.068536|2.429908|2.570591|5.491366|3.625575|3.330684|3.623103|5.545357|4.668462|6.341815|0.195155|4.670256|8.834281|17.793643|8.437456|5.855678|10.460661|3.120992|2.057163|2.494067|0.049466|0.045850|0.045230|0.051308|0.057761|0.064287|0.076177|0.066726|0.040037|0.038044|0.045006|0.113928|0.134050|0.134101|0.115192|0.500000| |1.441138|1.576103|2.893570|1.748055|1.860830|1.987408|1.975782|1.842254|1.741696|2.883516|1.458760|2.484516|1.373877|1.252584|1.221920|1.315025|2.531129|2.092912|0.055219|1.957020|2.076611|4.308254|2.719167|2.504708|2.709163|4.304271|3.414243|4.029517|0.106301|3.415675|5.837149|8.432327|17.802417|8.837572|10.450276|2.605545|1.707462|2.110053|0.040862|0.038765|0.037722|0.042295|0.046877|0.051036|0.056599|0.049964|0.033281|0.031876|0.036727|0.093862|0.097025|0.096187|0.095021|0.192862|0.500000| |1.447971|1.598239|2.876520|1.742409|1.907101|2.048279|1.974309|1.793042|1.697955|2.763595|1.411627|2.443367|1.312838|1.202376|1.159114|1.231758|2.376049|2.260255|0.060742|2.133711|2.276259|4.738376|3.013527|2.746601|2.985792|4.693526|3.853075|4.270407|0.100991|3.855924|6.027137|5.815567|8.618868|17.838055|16.479933|2.847224|1.855616|2.286590|0.040467|0.039387|0.037784|0.043558|0.047831|0.053383|0.056613|0.047821|0.032274|0.030265|0.034019|0.118051|0.103565|0.102039|0.119503|0.123090|0.195192|0.500000| |1.859232|2.165901|4.040668|2.663116|3.088376|3.839345|3.863711|3.118380|2.680564|4.066980|2.154662|4.028944|1.861014|1.703838|1.540825|1.573121|3.119056|4.599830|0.113103|7.221103|9.447599|10.830601|4.420436|4.043498|3.094583|4.987183|2.708968|2.813609|0.076370|3.494341|2.393447|2.113883|1.916900|2.010258|4.094936|26.022759|7.551277|8.817574|0.048824|0.049321|0.050865|0.064055|0.060122|0.081253|0.124237|0.082226|0.047485|0.039688|0.041354|0.073593|0.066004|0.096762|0.094417|0.057146|0.048486|0.052979|0.500000| |1.723469|1.993064|3.721860|2.437166|2.808050|3.486548|3.551687|2.880589|2.467171|3.781949|1.971230|3.601061|1.729254|1.578410|1.448626|1.495152|2.954204|4.236709|0.102511|5.897605|9.498917|14.392007|5.192361|4.226344|3.231291|5.005335|2.962730|3.228830|0.085960|4.297819|2.766397|2.415427|2.190967|2.316863|4.762204|26.031513|5.069036|5.833709|0.045889|0.045798|0.046720|0.057763|0.056223|0.074170|0.116809|0.076961|0.043519|0.037386|0.039725|0.081091|0.070853|0.123739|0.118577|0.064513|0.054946|0.060853|0.314386|0.500000| 1665.916605 -11225.159213 4451.353606 -219.337405 -5327.226407 3659.089878 -1668.136528 2.001333 40E23C0000000012 457370CE0AF0F4BB 44F397FE06FEF2A0 4235EC423E400001 37F399AAD7874900 447B55846615FCA4