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C1Cc2c(sc3c2c(=O)n(c(n3)SCC(=O)N4CCC[C@@H](C4)C(=O)[O-])C[C@H]5CCCO5)C1 C01[X(C22H26N3O5S2)] 168 C01 540 O=C(N1CCC[C@@H](C1)C(=O)[O-])CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCC3 [O][C]([O])[C@H]1CCC[N]([C](=O)CS[C]2[N][C]3SC4=[C]([C]3C(=O)N2C[C@H]2CCCO2)CCC4)C1 [O][C]([O])[C@H]1CCCN(C1)C(=O)CS[C]2[N][C]3SC4=C(CCC4)[C]3C(=O)N2C[C@H]5CCCO5 InChIKey=ZCYLCXGANXGGCY-UONOGXRCSA-N InChI=1S/C22H26N3O5S2/c26-17(24-8-2-4-13(10-24)21(28)29)12-31-22-23-19-18(15-6-1-7-16(15)32-19)20(27)25(22)11-14-5-3-9-30-14/h13-14H,1-12H2/t13-,14+/m0/s1 InChI=1/C22H26N3O5S2/c26-17(24-8-2-4-13(10-24)21(28)29)12-31-22-23-19-18(15-6-1-7-16(15)32-19)20(27)25(22)11-14-5-3-9-30-14/h13-14H,1-12H2/t13-,14+/m0/s1 3563.3323191225 -2180.9928762 1-A 23833.1648 126 414 540 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 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104.6879 128.7000 143.3034 144.6328 148.7404 161.9178 173.9619 179.0254 204.8938 214.1932 230.2017 239.5435 268.6684 296.6950 308.6780 338.0483 348.9139 368.4118 372.8318 383.5860 389.2156 414.4324 429.4187 439.2566 475.9610 505.4436 513.2829 545.8145 562.1637 566.1981 589.6270 626.6466 629.3271 647.8530 668.3909 675.8134 699.4975 731.6682 732.3398 739.1073 762.3527 765.4816 822.0935 856.2645 861.3436 871.4720 895.7396 898.4964 906.0953 907.0491 910.6535 934.5638 936.1458 958.6959 962.1889 967.0093 986.0763 991.8664 1005.6841 1035.5525 1037.7816 1038.7821 1050.3640 1051.4067 1072.8893 1081.8018 1087.3769 1111.9843 1122.0029 1130.2024 1149.4182 1161.6435 1193.8641 1228.8619 1235.6671 1243.7250 1263.4418 1266.5521 1273.1241 1277.5034 1305.2450 1312.2599 1318.8000 1330.0386 1336.6235 1341.2597 1345.1168 1354.4833 1364.1533 1383.2625 1386.1664 1391.9989 1421.1077 1422.1173 1438.0775 1447.6034 1454.4813 1456.3062 1468.1956 1475.3684 1479.7255 1485.8406 1499.1501 1510.8981 1512.2243 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4891.76 0.503964 0.531797 0.532741 0.440193 -2180.488912 -2180.461079 -2180.460135 -2180.552683 3.104075D-04 MUNgauss RevisionA2.1 retrievium 25-May-2021 DUDE C1Cc2c(sc3c2c(=O)n(c(n3)SCC(=O)N4CCC[C@@H](C4)C(=O)[O-])C[C@H]5CCCO5)C1 C13397258 RHF 6-31G(d) (6D,10F) C1 476.131390 |X|Y|Z| 72.119199 134.673790 22.231650 59.993181 27 6 7 8 16 21 3 1 2 |36.858105| |12.269689|36.858105| |8.011867|12.662628|36.858105| |8.075571|8.097655|14.264972|36.858105| |4.657501|4.816922|7.388588|10.923400|388.023441| |4.176031|5.000911|8.197807|7.727596|77.737184|36.858105| |5.002624|6.991147|13.243936|8.252268|52.391666|13.989884|36.858105| |3.969837|5.553446|7.316844|5.142847|34.278070|7.913536|13.223165|36.858105| |3.927959|5.698931|6.244685|4.395752|27.452559|5.389398|8.107481|15.826826|73.516695| |3.129543|3.975401|5.044647|4.095075|30.850533|7.185171|8.000981|13.554890|14.879132|53.358707| |2.931614|3.516196|4.612619|4.100900|34.974671|8.510276|7.018600|7.839303|9.613129|18.894908|36.858105| |3.224635|3.752427|5.250431|5.019045|49.911945|14.082573|7.885107|6.702742|8.374774|11.042382|14.823328|53.358707| |2.305780|2.655173|3.230505|3.000697|25.286532|4.895309|4.251132|4.742610|6.845028|9.683834|10.775081|9.793630|388.023441| |2.193040|2.424677|2.966744|2.929923|26.479897|4.611286|3.695644|3.687923|5.407102|6.412515|6.942563|9.280970|74.619199|36.858105| |1.864740|2.034412|2.398692|2.372481|20.501750|3.365255|2.864952|2.915984|4.476790|4.896076|4.635085|6.004049|50.180931|12.440495|36.858105| |1.762720|1.939362|2.248431|2.183015|18.213116|3.031252|2.682530|2.826092|4.424538|4.805868|4.312699|5.253707|49.718724|8.081386|15.764896|73.516695| |1.743823|1.865224|2.178696|2.202227|19.121085|2.966273|2.524019|2.502218|3.892308|4.014254|3.671421|5.043250|34.164857|7.780569|14.243593|15.010913|53.358707| |1.809867|1.904137|2.240334|2.325740|20.799332|3.068428|2.550491|2.439947|3.776446|3.793404|3.477407|5.104945|29.040273|6.616145|7.678422|9.402767|17.812738|36.858105| |1.697333|1.759902|2.042362|2.134973|18.731194|2.684248|2.275160|2.169673|3.408440|3.298242|2.922581|4.284150|23.550222|4.737898|5.344943|7.408333|10.559768|12.470138|36.858105| |1.498458|1.554068|1.770241|1.829862|15.524165|2.242374|1.955819|1.899159|3.034754|2.879753|2.478062|3.516836|20.323600|3.783263|4.589157|6.912402|8.971761|7.570233|12.458537|36.858105| |1.459200|1.532635|1.739021|1.766011|14.763165|2.201284|1.944674|1.931080|3.099202|2.980362|2.551299|3.498417|21.970627|3.980165|5.358318|8.543477|10.453733|6.501656|7.527065|12.445352|36.858105| |1.486164|1.565061|1.776449|1.794422|14.937663|2.249230|1.994463|1.992224|3.199432|3.087401|2.637159|3.583435|22.876467|4.058120|5.383087|8.803684|9.445308|5.736680|6.834028|8.932383|17.464630|0.500000| |1.536452|1.633133|1.866935|1.880735|15.825958|2.415793|2.121090|2.125642|3.383692|3.349117|2.915887|3.935674|26.392513|4.966279|7.785370|12.130579|17.532553|7.734223|6.516747|7.559664|12.480031|0.248287|36.858105| |1.304156|1.364794|1.525540|1.544165|12.633691|1.871066|1.685161|1.684148|2.743148|2.567674|2.139535|2.907220|18.073458|3.058273|3.906370|6.713172|6.695588|4.361388|4.868026|7.482367|12.203817|0.246186|7.435709|36.858105| |1.248102|1.296391|1.441011|1.465132|11.914128|1.741493|1.575781|1.566374|2.564169|2.358721|1.947262|2.666952|16.030018|2.671436|3.243653|5.541062|5.375343|3.738652|4.432748|6.729931|8.092629|0.197246|5.203167|15.461846|73.516695| |1.264088|1.329363|1.479516|1.487863|12.073915|1.803620|1.637203|1.650899|2.701392|2.525832|2.087647|2.800959|17.819868|2.937399|3.793830|6.805530|6.230467|3.899135|3.994398|5.419609|8.036058|0.176557|7.079204|15.459546|15.163406|73.516695| |2.638393|3.282184|3.794124|3.162221|23.131382|4.626759|5.123805|7.834724|12.622412|17.668735|7.657750|7.035164|45.682284|4.063142|3.374899|6.246869|3.742093|2.517439|2.209500|1.983902|2.099364|0.060608|2.367924|1.839511|2.995338|3.258334|36.858105| |2.412970|2.958587|3.321830|2.834396|20.680163|3.907434|4.229774|5.760132|9.829527|10.373951|5.789152|5.864819|38.655706|3.688002|3.187799|5.991833|3.574000|2.394102|2.074557|1.890146|2.007559|0.056966|2.300057|1.782884|2.886725|3.206052|12.417477|36.858105| |2.258120|2.699750|3.081095|2.715917|20.561293|3.838166|3.904453|4.905819|7.919585|9.133665|6.002521|6.068145|45.522971|4.217816|3.674821|7.009775|4.027151|2.647098|2.244641|2.047047|2.193715|0.061774|2.572208|1.936942|3.101383|3.507482|8.860862|17.624065|0.500000| |2.125528|2.559451|2.741974|2.369714|16.915553|3.013058|3.280384|4.249537|7.919706|6.777693|4.032449|4.391961|28.688536|2.950269|2.693316|5.177637|3.092960|2.064348|1.826416|1.698376|1.817654|0.051693|2.056024|1.647012|2.680957|2.984425|7.525204|12.444036|0.242371|36.858105| |2.274985|2.790850|2.871388|2.430514|16.652452|2.913907|3.320331|4.322589|8.830458|6.126653|3.539696|4.031232|23.330442|2.535118|2.290494|4.286022|2.697179|1.844121|1.652269|1.532779|1.615493|0.045868|1.797688|1.471525|2.420439|2.650429|6.042681|8.003716|0.160156|12.433321|36.858105| |2.568716|3.222451|3.333646|2.781782|18.829568|3.321953|3.863210|4.990626|10.047792|6.705504|3.854751|4.479473|23.940792|2.652919|2.339559|4.276896|2.768773|1.922917|1.704734|1.565115|1.629406|0.045876|1.821932|1.474777|2.424076|2.648853|5.834237|8.161327|0.168084|7.978896|12.433133|36.858105| |2.668760|3.350483|3.707151|3.101226|21.869555|4.077231|4.619168|6.163353|10.897435|9.215413|5.170097|5.709895|31.057236|3.280687|2.804862|5.097111|3.245741|2.240362|1.946436|1.765823|1.841261|0.051753|2.091135|1.642853|2.678306|2.946362|7.853440|13.565132|0.263152|8.165913|8.069467|13.495875|73.516695| |12.255241|7.622310|8.008004|12.685004|45.478684|4.803833|5.180965|3.830532|6.298021|4.281252|3.103385|4.901857|17.258968|2.391935|2.008250|3.315913|2.581163|2.007985|1.876867|1.633718|1.569875|0.044179|1.653158|1.391860|2.366857|2.386792|2.585027|2.375895|0.063197|2.056109|2.142123|2.428940|4.634467|36.858105| |17.571008|8.633017|5.815854|5.847692|27.254745|3.473617|4.059077|3.401724|6.126824|3.744814|2.576001|3.796376|14.785152|1.981765|1.709687|2.888508|2.187818|1.665548|1.564587|1.393859|1.358419|0.038286|1.429469|1.223387|2.084603|2.115531|2.384433|2.231633|0.058115|1.997423|2.159523|2.444067|4.425503|8.644329|0.500000| |17.563888|8.798020|6.503665|6.546951|29.904959|3.810337|4.468486|3.670589|6.522164|4.012441|2.768296|4.110647|15.719660|2.106785|1.804505|3.038986|2.303587|1.754649|1.665782|1.473517|1.434481|0.040808|1.497437|1.283949|2.194391|2.204676|2.516634|2.265996|0.058878|2.019714|2.151223|2.369218|4.354370|8.803848|0.302963|0.500000| |8.634229|17.588746|8.779373|5.997221|28.997886|4.443263|6.198515|5.561325|11.080400|5.388288|3.394028|4.755330|18.511438|2.333308|1.976817|3.385033|2.456042|1.822888|1.697070|1.508218|1.497785|0.042751|1.589677|1.338121|2.263495|2.317850|3.369247|2.967888|0.073997|2.619060|2.895026|3.243191|5.850846|5.644378|0.188697|0.224538|0.500000| |8.643659|17.530348|8.890202|6.355009|30.058204|4.474943|6.076101|5.242447|9.952460|5.205389|3.342368|4.750451|18.253270|2.326065|1.969027|3.359176|2.454844|1.831474|1.680489|1.494999|1.480386|0.041769|1.587772|1.325297|2.232020|2.309059|3.247754|3.047281|0.076807|2.652450|2.960435|3.539217|6.383209|6.174169|0.219366|0.175546|0.303727|0.500000| |2.267347|2.495485|3.081182|3.096243|28.815707|4.892326|3.806697|3.671965|5.352880|6.167061|6.600094|9.758755|56.577690|17.655187|8.753583|11.033410|9.316387|6.655587|4.535736|3.602490|3.642252|0.099269|4.546812|2.862915|4.470728|4.930832|3.813560|3.614326|0.115667|2.862282|2.498936|2.689173|5.965348|2.515965|0.057096|0.059709|0.065538|0.067094|0.500000| |2.286457|2.498293|3.089601|3.103932|28.838832|4.896752|3.815288|3.681566|5.375263|6.166964|6.589821|9.758165|56.545515|17.658784|8.754724|10.996523|9.373040|6.661987|5.187736|3.914607|3.955300|0.115388|4.557960|3.004409|4.772327|4.989107|3.790809|3.309967|0.100662|2.694860|2.372970|2.474213|5.323748|2.517214|0.056843|0.061645|0.066924|0.065397|0.303241|0.500000| |1.733613|1.814803|2.115983|2.206464|19.522045|2.827196|2.377380|2.269358|3.542435|3.481669|3.124088|4.581495|25.486102|5.335606|6.081770|8.124934|12.506206|17.495497|8.861591|6.847313|5.759430|0.133306|7.013591|4.217744|6.419466|6.917924|2.329207|2.267890|0.069906|1.968653|1.767832|1.856573|3.826732|1.927894|0.044673|0.046424|0.048005|0.048916|0.161460|0.141615|0.500000| |2.013595|2.122286|2.549355|2.675048|24.920549|3.663569|2.934249|2.745920|4.170724|4.268869|4.051523|6.258975|32.327430|7.988914|7.287224|8.861587|12.354554|17.646203|8.830801|5.510232|4.860866|0.127808|5.607659|3.524033|5.549056|5.714659|2.739266|2.571185|0.078620|2.173248|1.952471|2.060295|4.315782|2.265543|0.051031|0.053995|0.055993|0.056361|0.240249|0.240447|0.303634|0.500000| |1.711929|1.752068|2.030127|2.157383|19.050654|2.631323|2.224466|2.085447|3.283126|3.107945|2.726540|4.090700|21.011014|4.079299|4.276638|6.116332|7.661231|8.888911|17.492195|8.760701|5.472817|0.139494|4.880350|4.043045|6.857748|6.046389|2.062576|1.942316|0.057888|1.712093|1.568332|1.630372|3.290059|1.914203|0.043905|0.046669|0.046658|0.046395|0.113313|0.125057|0.215692|0.214040|0.500000| |1.754793|1.823217|2.122674|2.209503|19.361756|2.804195|2.376567|2.271365|3.560564|3.462609|3.075038|4.494134|24.737366|4.907398|5.349977|7.514887|9.466748|8.898028|17.499264|8.821221|6.731517|0.199826|5.706818|4.463692|7.415317|6.516556|2.311447|2.125244|0.063300|1.870433|1.692254|1.733837|3.515523|1.931590|0.044654|0.048196|0.049160|0.047958|0.123615|0.159783|0.174154|0.215391|0.301913|0.500000| |1.446391|1.495013|1.695115|1.758385|14.858851|2.124153|1.859478|1.800481|2.887460|2.710845|2.315709|3.296872|18.756142|3.437548|4.097502|6.262478|7.820537|6.800732|8.875359|17.471608|8.855211|0.174473|6.760283|6.940440|11.092256|9.642569|1.870945|1.809014|0.054564|1.629939|1.476557|1.516203|3.033142|1.580776|0.037573|0.039336|0.040129|0.040181|0.094296|0.096267|0.201537|0.139962|0.215290|0.173631|0.500000| |1.434752|1.478078|1.670703|1.730093|14.506535|2.074019|1.827070|1.772268|2.853354|2.657432|2.252613|3.196618|18.110605|3.236100|3.769427|5.884243|6.708838|5.498780|8.774426|17.619198|8.891965|0.217953|5.525274|6.917729|13.283792|8.662903|1.836918|1.740799|0.051810|1.578536|1.435485|1.459362|2.899221|1.559123|0.037130|0.039428|0.039999|0.039384|0.085256|0.094776|0.139811|0.123175|0.207571|0.213225|0.303914|0.500000| |1.498677|1.605364|1.823608|1.813533|15.014476|2.334328|2.082257|2.126361|3.409926|3.385123|2.902878|3.800620|27.167193|4.726738|7.602870|14.428155|12.430331|5.656974|4.905479|5.511168|8.823629|0.216800|17.748709|6.740415|8.477099|12.854786|2.452817|2.395802|0.074868|2.166770|1.869175|1.870264|3.808123|1.595012|0.038791|0.040610|0.043678|0.043490|0.117002|0.117653|0.143910|0.126759|0.107788|0.128510|0.138868|0.123950|0.500000| |1.485173|1.572559|1.788798|1.809986|15.175343|2.285885|2.014289|2.008438|3.211220|3.128778|2.696077|3.670370|23.684720|4.345620|6.166431|9.815252|12.414714|6.967213|5.703285|6.753434|8.840952|0.174353|17.558445|6.857713|8.690703|12.796028|2.212720|2.192560|0.068320|1.967372|1.730396|1.767624|3.594414|1.602333|0.038594|0.040025|0.042311|0.042737|0.117661|0.109335|0.208673|0.142852|0.127761|0.131824|0.197084|0.139105|0.303760|0.500000| |2.374810|2.858158|3.291072|2.843642|21.373693|4.132508|4.300235|5.836619|9.387439|12.395753|7.155146|6.602504|53.240405|4.396976|3.746471|7.170792|4.052974|2.654340|2.336643|2.109860|2.271246|0.066356|2.569814|1.981126|3.209884|3.509770|17.634823|8.825654|0.218147|6.600981|4.976466|4.545696|10.131031|2.352788|0.059773|0.063815|0.081677|0.077529|0.109143|0.113354|0.067336|0.079270|0.059740|0.068538|0.054743|0.054208|0.075051|0.065688|0.500000| |2.721879|3.443213|3.816922|3.106669|21.716881|4.189109|4.934156|7.797731|15.239857|12.689462|5.793754|5.932988|34.310700|3.376006|2.875740|5.300648|3.281110|2.237589|2.005746|1.813164|1.907527|0.055254|2.111866|1.689843|2.778712|2.986070|17.705747|8.813591|0.174139|7.136386|6.685778|5.980268|12.157009|2.585478|0.068435|0.072826|0.101772|0.094462|0.088547|0.090236|0.057730|0.067258|0.052436|0.058501|0.047542|0.047126|0.060629|0.054970|0.303487|0.500000| |1.948588|2.302884|2.459115|2.169634|15.639533|2.716434|2.886320|3.556084|6.478588|5.599249|3.556004|3.983565|26.335611|2.809350|2.630207|5.104909|3.044184|2.021734|1.781524|1.673070|1.798792|0.050736|2.049877|1.644141|2.666299|3.008315|5.557624|8.847416|0.223229|17.560347|8.793635|6.745164|12.168498|1.903229|0.051316|0.051311|0.064672|0.066697|0.076563|0.070409|0.054132|0.058542|0.046365|0.050205|0.044914|0.043083|0.060324|0.055032|0.143726|0.142253|0.500000| |2.014277|2.398234|2.565443|2.233921|16.027487|2.833754|3.053973|3.919110|7.296114|6.327027|3.835719|4.170381|28.438097|2.905976|2.700223|5.282019|3.091405|2.042286|1.825891|1.707928|1.844433|0.052961|2.072147|1.675663|2.731043|3.034271|7.191004|8.670213|0.192495|17.567469|8.650119|5.698106|10.359696|1.946046|0.052418|0.053868|0.069029|0.067866|0.076458|0.074432|0.053658|0.059288|0.047277|0.052353|0.045233|0.044278|0.061237|0.054545|0.200037|0.198786|0.301845|0.500000| |2.068943|2.484880|2.510021|2.163555|14.789901|2.510123|2.816435|3.491695|7.039095|4.879624|2.957090|3.460611|19.982445|2.244415|2.067991|3.881590|2.467370|1.689736|1.524120|1.427100|1.505051|0.042613|1.667016|1.385081|2.284605|2.505250|4.531228|5.721443|0.128107|8.677889|17.574702|8.702435|10.432415|1.944712|0.055263|0.054536|0.071533|0.073585|0.061648|0.058494|0.045289|0.049288|0.040282|0.043197|0.038348|0.037250|0.048236|0.044823|0.110316|0.136497|0.218351|0.193419|0.500000| |2.389212|2.965690|3.006734|2.505630|16.885542|2.963074|3.458929|4.620271|10.086985|6.300140|3.534134|4.035463|22.747978|2.475978|2.223406|4.137698|2.625730|1.803888|1.632757|1.510147|1.586856|0.045374|1.747228|1.443027|2.385940|2.582281|6.225766|6.729351|0.136710|8.782685|17.572885|8.803603|11.623415|2.210681|0.062623|0.063427|0.087850|0.086253|0.067070|0.065513|0.047694|0.053203|0.043113|0.046828|0.040205|0.039491|0.050337|0.046411|0.142113|0.220071|0.173932|0.217292|0.302179|0.500000| |2.369951|2.891063|2.961073|2.542288|17.318728|2.951232|3.327880|4.016877|7.764422|5.440159|3.336778|3.992357|21.407170|2.454041|2.200592|4.023220|2.634846|1.835001|1.625415|1.502697|1.562672|0.043682|1.750406|1.424921|2.341678|2.573031|4.529180|6.277003|0.146582|6.475553|8.744723|17.544986|16.666231|2.261950|0.063619|0.060492|0.079580|0.089198|0.069952|0.063225|0.049752|0.054260|0.043313|0.045545|0.040728|0.038901|0.049881|0.047632|0.104222|0.124952|0.176789|0.133110|0.221652|0.175512|0.500000| |2.899565|3.759115|3.744324|3.034043|19.724321|3.448567|4.205448|5.423320|11.889990|6.558221|3.717181|4.451142|22.115244|2.511005|2.193474|3.953413|2.624143|1.848070|1.652761|1.509985|1.557315|0.043927|1.722949|1.408489|2.329434|2.513746|5.267861|6.193807|0.133688|5.806175|8.702490|17.621364|16.610535|2.667989|0.076875|0.073623|0.106035|0.118126|0.070896|0.066274|0.049493|0.055333|0.044219|0.046848|0.040604|0.039295|0.048750|0.046390|0.114109|0.159039|0.137142|0.128773|0.189320|0.223890|0.300428|0.500000| |8.640178|6.172581|6.300924|8.860842|40.295075|4.283511|4.490907|3.446775|5.700682|3.946367|2.883283|4.528486|16.347490|2.286533|1.936707|3.197584|2.505331|1.956501|1.818855|1.590923|1.525108|0.042594|1.611899|1.358253|2.307566|2.337757|2.419668|2.283251|0.061243|1.983085|2.068312|2.372490|4.512524|17.514774|0.219900|0.175684|0.129562|0.158567|0.067749|0.065952|0.052823|0.061083|0.051749|0.051414|0.043113|0.042075|0.043121|0.043765|0.061161|0.066649|0.051543|0.051752|0.052550|0.058533|0.062380|0.072094|0.500000| 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