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InChI=1/C25H26N4O4/c1-2-14-8-9-17-16(12-14)25(24(33)27-17)21-20(18(28-25)13-19(26)30)22(31)29(23(21)32)11-10-15-6-4-3-5-7-15/h3-9,12,18,20-21,28H,2,10-11,13H2,1H3,(H2,26,30)(H,27,33)/t18-,20-,21+,25-/m1/s1/f/h27H,26H2 CCc1ccc2c(c1)[C@@]3([C@H]4[C@@H]([C@H](N3)CC(=O)N)C(=O)N(C4=O)CCc5ccccc5)C(=O)N2 C01[X(C25H26N4O4)] 171 C01 547 CCc1ccc2c(c1)[C@]1(N[C@@H]([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)CC(=O)N)C(=O)N2 CC[C]1[CH][CH][C]2[C]([CH]1)[C@]1(N[C@@H]([C@@H]3[C@H]1C(=O)N(C3=O)CC[C]1[CH][CH][CH][CH][CH]1)CC(=O)N)C(=O)N2 CC[C]1[CH][CH][C]2NC(=O)[C@@]3(N[C@H](CC(N)=O)[C@@H]4[C@H]3C(=O)N(CC[C]5[CH][CH][CH][CH][CH]5)C4=O)[C]2[CH]1 InChIKey=QYGAWXRFFNIKCQ-MASGSYHESA-N InChI=1S/C25H26N4O4/c1-2-14-8-9-17-16(12-14)25(24(33)27-17)21-20(18(28-25)13-19(26)30)22(31)29(23(21)32)11-10-15-6-4-3-5-7-15/h3-9,12,18,20-21,28H,2,10-11,13H2,1H3,(H2,26,30)(H,27,33)/t18-,20-,21+,25-/m1/s1 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 6 6 6 6 6 6 6 6 6 6 1 6 1 6 1 7 6 6 8 7 6 8 7 6 8 6 6 6 6 6 6 6 6 6 8 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 10669.9690 19403.0388 27444.1489 0.99990 0.01390 0.00046 -0.01389 0.99989 -0.00437 -0.00052 0.00436 0.99999 1 0.00812 0.00446 0.00316 0.16914 0.09301 0.06576 17.26 33.96 39.71 40.16 49.47 61.81 66.61 79.36 90.74 104.41 122.83 141.57 172.72 188.37 199.21 209.41 269.52 277.05 298.18 328.92 369.54 385.40 411.88 431.72 441.35 446.61 476.18 502.10 545.71 553.58 580.75 613.21 648.85 654.16 656.70 697.01 726.68 738.47 787.04 795.54 805.24 832.60 868.74 895.45 919.89 939.23 980.11 981.68 989.11 1005.62 1014.33 1037.78 1067.22 1110.53 1123.69 1151.47 1171.12 1207.41 1210.92 1215.79 1224.78 1238.09 1255.90 1299.47 1308.54 1340.21 1356.79 1378.08 1381.64 1395.37 1420.36 1488.56 1491.74 1494.48 1520.97 1538.29 1551.57 1568.30 1574.89 1584.86 1610.11 1616.14 1617.23 1627.32 1631.40 1657.38 1665.84 1690.94 1695.65 1704.78 1706.10 1719.01 1757.61 1764.40 1781.14 1809.43 1845.40 1868.10 1873.55 1882.47 1899.77 1906.45 1922.91 1942.84 1955.32 1998.98 2010.92 2013.65 2016.96 2042.70 2050.02 2070.00 2084.36 2096.92 2116.18 2125.71 2141.40 2153.47 2180.53 2212.24 2227.80 2229.14 2248.19 2259.39 2282.41 2322.51 2330.95 2332.25 2335.05 2346.44 2351.63 2358.40 2372.51 2378.69 2404.25 2405.11 2568.34 2588.07 2597.61 2607.41 2634.50 2829.23 2853.25 2861.02 2952.63 4608.55 4615.82 4619.67 4645.05 4659.48 4702.40 4704.29 4710.11 4715.59 4716.69 4734.32 4746.92 4766.66 4797.25 4816.69 4822.28 4826.57 4838.56 4853.91 4859.00 4861.55 4871.96 5475.27 5512.98 5591.51 5696.97 0.517943 0.545772 0.546716 0.454900 -1478.678726 -1478.650897 -1478.649953 -1478.741769 3.079524D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE CCc1ccc2c(c1)[C@@]3([C@H]4[C@@H]([C@H](N3)CC(=O)N)C(=O)N(C4=O)CCc5ccccc5)C(=O)N2 C15968079 RHF 6-31G(d) (6D,10F) C1 446.195406 |X|Y|Z| 72.127685 99.527446 29.701260 59.741104 24 6 7 21 3 |36.858105| |12.425150|36.858105| |7.483607|12.568588|36.858105| |5.840296|7.549941|13.705907|36.858105| |4.208704|4.991677|7.828790|13.714261|36.858105| |3.751281|4.449571|6.887844|8.059560|13.843623|36.858105| |4.082388|5.016132|7.930234|6.931118|7.895439|13.761424|36.858105| |5.451857|7.514940|13.654456|7.961086|6.813262|7.973389|13.834024|36.858105| |3.171440|3.687948|4.923527|4.483747|5.163217|8.031936|12.535493|7.236529|36.858105| 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|17.553029|8.760654|6.758749|6.240331|4.459668|3.772550|3.867798|4.825116|3.003848|2.793555|0.071664|2.424565|0.060199|2.318765|0.062085|3.672627|2.008159|1.774914|3.129973|2.180289|2.559105|4.180295|4.020199|3.186417|6.311606|3.008797|3.478216|3.207070|2.660594|2.413073|2.512159|2.955946|3.448831|2.679923|4.083520|4.053766|0.301293|0.500000| |17.562409|8.766281|6.791857|5.225540|4.034331|3.778824|4.253716|5.643153|3.360714|3.255861|0.081127|2.839518|0.069537|2.635192|0.071120|4.130616|2.210365|1.960161|3.510238|2.365963|3.144837|5.111264|5.176046|3.975233|7.908577|4.058802|5.063187|4.534226|3.496064|3.049069|3.156369|3.857657|4.907952|2.833357|4.302601|4.098466|0.301040|0.302219|0.500000| |8.860967|17.532041|8.905878|6.993462|4.680956|4.009451|4.262357|5.751093|3.240697|2.810899|0.070179|2.526750|0.061583|2.561864|0.069914|4.212254|2.198225|1.911680|3.320570|2.355471|2.640787|4.396880|3.914471|3.009851|5.497434|2.812906|3.317507|2.945054|2.557041|2.278273|2.263309|2.518036|2.910437|2.832488|4.287266|4.230678|0.213083|0.211066|0.173064|0.500000| |8.856431|17.549056|8.918976|5.627825|4.183656|4.001628|4.770672|7.253359|3.686592|3.269374|0.078699|2.996352|0.071461|2.999760|0.083408|4.929404|2.465321|2.144259|3.776619|2.589706|3.286924|5.504376|4.932890|3.629474|6.428019|3.597364|4.581155|3.860713|3.264140|2.786333|2.697589|3.004669|3.631103|3.005468|4.530041|4.268154|0.213644|0.172990|0.210245|0.304468|0.500000| |5.904941|7.034182|8.932429|17.698216|8.961001|5.707977|4.980585|5.655669|3.578940|3.014806|0.078239|2.547826|0.062743|2.551583|0.066611|4.261325|2.257864|1.930292|3.302510|2.393744|2.514655|4.040052|3.768835|3.130409|5.971919|2.598352|2.816572|2.473705|2.138966|1.924626|1.935836|2.172203|2.495068|3.391398|5.007841|5.625295|0.130269|0.191981|0.137677|0.205620|0.142323|0.500000| |3.609245|4.077245|5.593616|8.862946|17.718684|8.881900|5.616391|4.921214|4.221030|3.401796|0.092621|2.755286|0.068606|2.780173|0.069694|4.687247|2.558570|2.135673|3.573902|2.666282|2.544885|3.995546|3.734678|3.265468|6.180446|2.450418|2.485329|2.152935|1.888904|1.698807|1.692510|1.873387|2.137849|4.626126|6.667363|9.192135|0.084431|0.109229|0.095483|0.110795|0.096328|0.215396|0.500000| |5.214586|6.953550|8.880621|5.650217|4.921568|5.663681|8.952410|17.718374|6.544829|5.461418|0.118920|4.778314|0.104905|4.706954|0.125910|8.583547|3.499962|2.887804|5.064697|3.337849|5.229770|8.011428|7.932285|6.023432|9.564138|4.949243|5.750171|4.087889|3.394766|2.766471|2.597546|2.869151|3.589807|4.445381|6.338343|5.896869|0.120371|0.121682|0.155603|0.146809|0.220473|0.124149|0.107000|0.500000| |2.770396|3.354241|4.154770|3.754365|4.080178|5.354384|6.823524|5.537247|9.178985|5.817932|0.133645|5.883525|0.129484|9.087849|0.208850|25.949948|7.006250|4.610713|7.094702|5.233762|4.705335|7.342478|5.593028|4.386816|6.531958|3.227447|3.162106|2.535268|2.320823|1.987400|1.851764|1.953705|2.267759|6.945740|10.484787|7.337051|0.068879|0.071985|0.078416|0.085843|0.097112|0.087129|0.097046|0.152926|0.500000| |2.095598|2.328176|2.746279|2.630811|2.952409|3.739523|4.135615|3.358552|6.087883|5.991257|0.168919|6.858594|0.193220|8.779286|0.173916|9.183860|17.583672|8.967897|11.409307|9.196839|4.480158|6.893693|5.128602|4.084124|6.066734|2.933301|2.618586|2.181125|2.033085|1.776118|1.663267|1.740108|1.979680|6.443627|14.734870|6.042806|0.052955|0.055885|0.060841|0.059880|0.065924|0.063811|0.075251|0.092775|0.172992|0.500000| |2.062814|2.346414|2.717717|2.563624|2.798805|3.433260|3.856167|3.296893|5.193094|4.582549|0.118303|5.470651|0.142305|8.877304|0.210341|9.604073|17.520513|8.930114|10.657694|10.165472|4.084512|6.739269|4.569522|3.443459|5.175944|2.705746|2.526963|2.117190|2.005714|1.751975|1.624956|1.681263|1.901719|5.038503|9.955060|5.211492|0.052684|0.054450|0.058952|0.061186|0.067636|0.062628|0.071086|0.093099|0.212292|0.304873|0.500000| |1.653143|1.818917|2.041833|1.967174|2.134685|2.498803|2.669644|2.360123|3.323568|3.269035|0.090835|3.824555|0.112900|4.698144|0.122903|5.208157|7.391269|9.256527|10.846683|26.096252|3.071162|5.268157|3.543614|2.635712|4.109341|2.200210|2.026611|1.764941|1.704791|1.523018|1.419234|1.452386|1.607574|3.436748|7.152463|3.819962|0.042850|0.044145|0.047317|0.047958|0.052009|0.049417|0.055987|0.066448|0.108396|0.191024|0.220509|0.500000| |1.562315|1.693678|1.867040|1.778741|1.896372|2.189183|2.370335|2.149119|2.898989|3.022369|0.083827|3.680111|0.114330|4.184588|0.115258|4.478381|5.720778|9.435743|13.771455|26.042158|3.087034|5.475197|3.511847|2.529651|3.936448|2.217636|2.015337|1.775633|1.740359|1.559922|1.443289|1.462287|1.607958|2.873655|5.760376|3.260150|0.040801|0.041543|0.045084|0.044446|0.048776|0.044975|0.049635|0.061574|0.089538|0.143917|0.149546|0.310722|0.500000| |3.377894|3.203510|3.363441|2.893666|2.785508|3.084781|3.693969|3.912366|3.724807|4.719153|0.116963|4.405107|0.112677|3.398976|0.091191|4.618893|2.764312|2.576578|4.948179|2.966160|5.781111|8.866198|12.621782|7.332141|13.292202|17.637549|8.813978|6.847276|5.031922|3.971094|3.795543|4.417653|6.048156|3.013558|4.829052|3.847259|0.085506|0.085334|0.114694|0.075244|0.092757|0.071985|0.068330|0.120569|0.080726|0.075879|0.068585|0.057033|0.057331|0.500000| |2.881571|2.861749|2.954564|2.527335|2.441583|2.727946|3.303556|3.492278|3.502666|4.383820|0.106047|4.772837|0.124078|3.698921|0.104632|4.717378|2.956609|2.853738|5.693157|3.234885|7.310360|13.070687|12.614087|5.804979|8.926061|17.632482|8.830699|6.927121|6.059836|4.440720|3.832781|4.026281|5.117412|2.805576|4.605696|3.473647|0.075082|0.071964|0.093187|0.068667|0.086043|0.063166|0.060246|0.112449|0.082293|0.078283|0.072814|0.060945|0.062953|0.301355|0.500000| |3.838803|4.004260|3.889446|3.068502|2.800724|3.065226|3.887047|4.655217|3.780072|4.096605|0.094261|4.296337|0.102020|3.810638|0.112413|5.350942|2.923478|2.685784|5.088420|3.088189|6.158508|11.433813|9.595162|5.106205|7.985537|8.894278|17.567017|8.890418|7.148315|4.726715|3.973394|4.208773|5.657671|2.895711|4.579175|3.682699|0.100798|0.089579|0.123791|0.092735|0.131962|0.076092|0.067297|0.170301|0.095176|0.075556|0.075231|0.059281|0.058972|0.173976|0.212254|0.500000| |5.303557|5.093265|4.933831|3.766490|3.327705|3.562148|4.507089|5.715806|4.015975|4.320863|0.100870|3.989024|0.094834|3.456132|0.095483|5.152209|2.719557|2.439090|4.516845|2.839747|5.116899|8.258088|9.496607|5.979433|10.553571|8.892455|17.566531|8.892890|5.670592|4.213868|3.972903|4.718535|7.122623|3.098479|4.763642|4.101196|0.131109|0.119852|0.194205|0.110338|0.159066|0.092485|0.078582|0.198496|0.091877|0.072921|0.070143|0.055415|0.054081|0.213719|0.174080|0.302237|0.500000| |2.833056|2.799916|2.640074|2.230833|2.068185|2.201489|2.592807|2.916417|2.584135|2.824841|0.069536|3.043012|0.078480|2.752826|0.082255|3.663617|2.283975|2.223378|4.305897|2.635939|4.011138|8.154298|5.754347|3.319171|5.485628|5.562760|7.009396|8.913719|17.696306|8.926781|5.645998|4.959661|5.657151|2.140741|3.522715|2.746312|0.078901|0.068747|0.088269|0.068882|0.088380|0.057572|0.051566|0.095377|0.067856|0.059325|0.059318|0.050283|0.051734|0.128882|0.174583|0.215070|0.143976|0.500000| |2.392189|2.272008|2.104885|1.842727|1.709471|1.773602|2.003453|2.216656|1.970707|2.122972|0.054209|2.217073|0.058820|2.037642|0.059610|2.734431|1.770695|1.744050|3.340057|2.127984|2.691841|5.199860|3.894029|2.441684|4.230348|3.560278|4.090311|5.629094|8.925515|17.711603|8.911317|5.651587|4.961560|1.705600|2.841410|2.232881|0.068833|0.059612|0.073059|0.057561|0.069311|0.048823|0.043523|0.068912|0.051844|0.046812|0.046558|0.040990|0.042295|0.093234|0.107423|0.112230|0.097101|0.215812|0.500000| |2.488215|2.241552|2.051988|1.828755|1.684810|1.712375|1.891242|2.091763|1.818585|1.949170|0.050636|1.953430|0.051920|1.784578|0.050879|2.445896|1.570673|1.528030|2.884191|1.880232|2.290483|4.203959|3.445943|2.271306|4.113026|3.126767|3.539536|4.923701|5.641339|8.905444|17.714250|8.905716|5.641779|1.603529|2.660238|2.143415|0.072800|0.063156|0.076535|0.057013|0.066230|0.049252|0.043283|0.063120|0.046591|0.042302|0.041404|0.036616|0.037311|0.088098|0.088847|0.090452|0.090440|0.124145|0.214593|0.500000| |3.204131|2.699384|2.454862|2.188735|1.989807|1.995355|2.191026|2.450939|2.049412|2.199585|0.057309|2.113157|0.055512|1.900669|0.053019|2.667357|1.660115|1.581777|2.953882|1.935338|2.452239|4.306505|3.886005|2.654444|5.038976|3.571870|4.088801|5.628456|4.960816|5.651453|8.911099|17.710959|8.924548|1.805100|2.949872|2.455130|0.093208|0.081867|0.103033|0.067240|0.077492|0.059173|0.050910|0.072666|0.050483|0.045318|0.043606|0.037952|0.038073|0.107242|0.094497|0.096956|0.111981|0.107629|0.124136|0.214591|0.500000| |4.597330|3.749470|3.455100|2.945357|2.632970|2.675727|3.043259|3.522955|2.769278|3.012862|0.076460|2.789586|0.071095|2.440226|0.067097|3.506533|2.060160|1.913209|3.560116|2.293743|3.325199|5.592778|5.727815|3.922557|7.726463|5.606557|7.000363|8.910690|5.656259|4.960107|5.646999|8.929587|17.693082|2.347810|3.735605|3.195061|0.124268|0.112159|0.168384|0.087636|0.107552|0.077175|0.065357|0.106134|0.064883|0.056366|0.053545|0.044964|0.044523|0.176405|0.131160|0.143439|0.213406|0.124209|0.107637|0.124165|0.215887|0.500000| 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