Version2.4 2021-04-30T23:57:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 02-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)c1cc(cc2c1O[C@@H](C(=O)N2C)C(C)C)N C62539864 RHF 6-31G(d) (6D,7F) CC(C)c1cc(cc2c1O[C@@H](C(=O)N2C)C(C)C)N C01[X(C15H22N2O2)] 117 C1 329 Nc1cc(C(C)C)c2c(c1)N(C)C(=O)[C@H](O2)C(C)C Nc1cc(C(C)C)c2c(c1)N(C)C(=O)[C@H](O2)C(C)C CC(C)[C@H]1Oc2c(cc(N)cc2N(C)C1=O)C(C)C InChIKey=XJQPAQCYLJYGCJ-CYBMUJFWSA-N InChI=1S/C15H22N2O2/c1-8(2)11-6-10(16)7-12-14(11)19-13(9(3)4)15(18)17(12)5/h6-9,13H,16H2,1-5H3/t13-/m1/s1 InChI=1/C15H22N2O2/c1-8(2)11-6-10(16)7-12-14(11)19-13(9(3)4)15(18)17(12)5/h6-9,13H,16H2,1-5H3/t13-/m1/s1 CC(C)c1cc(cc2c1O[C@@H](C(=O)N2C)C(C)C)N C01[X(C15H22N2O2)] 117 C01 329 Nc1cc(C(C)C)c2c(c1)N(C)C(=O)[C@H](O2)C(C)C N[C]1[CH][C]([C]2[C]([CH]1)N(C)C(=O)[C@H](O2)C(C)C)C(C)C CC(C)[C]1[CH][C](N)[CH][C]2[C]1O[C@H](C(C)C)C(=O)N2C InChIKey=XJQPAQCYLJYGCJ-CYBMUJFWSA-N 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2148.01 2149.70 2165.05 2183.53 2216.04 2221.64 2236.08 2245.54 2263.22 2273.98 2304.10 2346.42 2349.13 2354.36 2357.09 2358.60 2371.29 2373.92 2375.05 2379.14 2384.95 2395.33 2416.73 2594.42 2609.24 2652.05 2816.19 4603.27 4607.94 4612.00 4613.85 4622.32 4636.79 4685.01 4688.67 4689.11 4704.86 4705.80 4708.21 4728.33 4735.94 4748.85 4751.76 4759.07 4838.47 4861.89 4883.95 5446.50 5586.35 0.379496 0.398163 0.399108 0.333121 -839.094843 -839.076176 -839.075232 -839.141219 2.213215D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CC(C)c1cc(cc2c1O[C@@H](C(=O)N2C)C(C)C)N C62539864 RHF 6-31G(d) (6D,10F) C1 262.168128 |X|Y|Z| 42.797429 52.920093 22.884247 37.284212 10 6 7 8 8 1 1 |36.858105| |12.412418|36.858105| |7.523141|12.406392|36.858105| |7.508968|12.506679|7.550158|36.858105| |6.158010|7.514262|6.051239|13.670204|36.858105| |4.329859|4.989316|4.314864|7.857004|13.764822|36.858105| |3.726030|4.412889|3.768476|6.817913|7.954333|13.680714|36.858105| |3.961536|4.992049|4.061154|7.888325|6.904015|7.926473|13.776814|36.858105| |5.237845|7.527399|5.397297|13.766365|7.988388|6.863156|7.924105|13.673950|36.858105| |4.731895|6.641988|4.952529|7.970767|5.226131|4.599851|5.236223|8.035562|13.941674|73.516695| |3.745752|4.595797|3.637845|5.338838|4.065922|3.876761|4.641020|6.913415|8.106750|24.038863|36.858105| |3.360566|4.071702|3.383456|4.372846|3.418106|3.235112|3.743403|5.130949|5.925256|17.010761|17.637312|0.500000| |3.092522|3.718808|3.133528|4.565113|3.816901|3.963098|5.197574|7.899890|6.821863|14.108816|12.524250|0.253027|36.858105| |2.608602|3.042147|2.654262|3.550855|3.086021|3.225097|4.071765|5.406415|4.783113|9.809531|8.030492|0.211790|15.887944|73.516695| |3.185941|3.863005|3.285707|5.173807|4.573166|5.142957|7.815413|13.534043|7.925138|12.497264|7.787665|0.162770|13.966010|15.013222|53.358707| 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|17.540914|8.801336|6.868958|5.485282|4.626054|3.492993|3.097924|3.311987|4.241438|7.299595|3.350072|0.086580|2.763577|4.238606|3.785101|2.325660|3.427961|4.026579|2.720256|4.084425|0.500000| |17.558351|8.748644|5.469767|6.889154|5.695026|4.261656|3.783452|4.065539|5.278520|8.566615|3.998870|0.097827|3.245402|4.851676|4.494753|2.690399|4.387056|5.093518|3.319865|4.807386|0.301234|0.500000| |17.552681|8.717452|6.810670|6.678191|6.574141|4.556320|3.702049|3.712792|4.606669|7.072529|3.239667|0.080735|2.801672|4.245292|4.037137|2.504848|3.300139|3.560917|2.632582|5.359236|0.302120|0.301850|0.500000| |8.949501|17.623521|8.970588|9.014370|5.617934|4.198386|4.005282|4.816956|7.431276|14.431599|5.368911|0.135837|4.028416|5.853888|5.372364|3.066921|4.856328|5.507269|3.511342|4.479736|0.216565|0.212260|0.173635|0.500000| |6.784730|8.729097|17.545180|6.754888|6.490674|4.567249|3.766282|3.817723|4.743904|7.336561|3.175427|0.081343|2.842753|4.322121|4.167868|2.620499|2.910078|2.995034|2.360371|5.282070|0.167806|0.139090|0.200719|0.173943|0.500000| |5.473987|8.759982|17.562299|6.922109|5.521967|4.217636|3.847399|4.246546|5.561485|9.335567|3.789660|0.099338|3.329160|5.017059|4.759322|2.914267|3.232785|3.295092|2.587848|4.664312|0.140717|0.122439|0.139137|0.214213|0.301501|0.500000| |6.894680|8.788557|17.539167|5.497214|4.585824|3.487385|3.121192|3.365223|4.315906|7.525832|3.260882|0.086781|2.786147|4.290872|3.868226|2.403549|2.991436|3.257775|2.419449|4.044150|0.206667|0.140625|0.169903|0.215725|0.301602|0.301213|0.500000| |6.543884|6.991899|6.231081|8.910469|17.713755|8.966341|5.659715|4.967852|5.669167|7.490988|3.382251|0.081672|3.153186|4.684431|4.947499|3.113392|3.247774|3.148217|2.617192|9.829265|0.137195|0.158170|0.223960|0.141094|0.209153|0.147720|0.133728|0.500000| |3.098486|3.534449|3.127048|4.926372|5.661143|8.923755|17.754541|8.907344|5.634823|7.514799|4.006857|0.092461|4.747922|6.993178|9.659981|7.400475|3.665247|2.994921|3.187433|9.860846|0.073525|0.087931|0.086294|0.091081|0.087547|0.089126|0.073998|0.124581|0.500000| |2.370937|2.748454|2.488034|3.351589|3.159563|3.586430|4.837335|5.693905|4.303045|7.453600|4.790500|0.119252|7.724986|14.880521|12.580511|17.707201|3.927732|3.027972|3.853173|4.182284|0.059504|0.067647|0.062573|0.078069|0.065685|0.073998|0.061800|0.074643|0.145183|0.500000| |2.566927|3.029548|2.796063|3.875913|3.852122|4.686420|6.801979|7.075708|4.850693|7.538698|4.275592|0.103596|5.949852|9.440351|12.433189|17.599135|3.525933|2.831849|3.220102|5.399997|0.063392|0.071790|0.069128|0.082825|0.075458|0.083982|0.067717|0.089142|0.219585|0.300036|0.500000| |2.517490|2.847747|2.525792|3.617350|3.608323|4.421086|6.461444|6.606365|4.516405|7.094021|4.369016|0.102887|6.212737|10.125582|12.320720|17.565379|3.935098|3.020753|3.771401|5.214904|0.061967|0.072822|0.067666|0.078337|0.068134|0.073163|0.062061|0.084099|0.224622|0.301090|0.299763|0.500000| |4.121565|4.455554|3.337623|5.333266|4.373005|4.232449|4.893407|6.358667|6.871303|12.553067|8.888485|0.174389|6.760670|9.243815|8.257928|4.369022|17.521210|8.910561|8.897615|4.575680|0.098724|0.135166|0.100349|0.133069|0.084449|0.090169|0.083420|0.101717|0.117833|0.109872|0.103109|0.119745|0.500000| |4.044354|3.957659|3.045096|3.899726|3.230044|2.946030|3.095851|3.657460|4.257657|8.668467|5.499517|0.141487|4.049070|6.361696|4.804918|2.843927|8.812183|17.552515|6.949538|3.399298|0.105919|0.136902|0.094654|0.125830|0.075752|0.080028|0.081357|0.081642|0.076941|0.075559|0.070892|0.077335|0.214241|0.500000| |5.629222|5.956692|4.171734|5.449728|4.055283|3.469223|3.578706|4.415190|5.878060|13.046686|6.916514|0.172925|4.535286|6.700088|5.456467|3.080490|8.736544|17.610394|5.488444|3.837932|0.144095|0.187276|0.120929|0.213849|0.098482|0.108246|0.109982|0.100668|0.085136|0.080360|0.078359|0.081007|0.212031|0.301764|0.500000| |3.731704|3.997670|3.182098|3.835019|3.062649|2.783330|2.980880|3.668606|4.389671|10.254253|6.835083|0.206434|4.549444|7.266820|5.022172|2.929151|8.779371|17.525369|6.881394|3.179396|0.100403|0.115987|0.086465|0.136673|0.076742|0.086648|0.085929|0.076781|0.073972|0.079831|0.073286|0.076662|0.173575|0.301663|0.301587|0.500000| |2.705695|2.926244|2.437374|3.320640|2.927504|3.006435|3.588529|4.400510|4.155823|8.157367|6.686614|0.163955|7.005118|12.782598|7.266396|4.455965|8.697393|5.483372|17.605135|3.488263|0.068695|0.083225|0.068381|0.087745|0.062563|0.068309|0.062678|0.070880|0.095854|0.126092|0.099586|0.123957|0.212883|0.142112|0.122198|0.139672|0.500000| |2.863775|2.950780|2.415004|3.178957|2.784824|2.748757|3.083982|3.640678|3.726881|7.361397|5.466949|0.140131|4.739930|8.094168|5.344298|3.288804|8.839459|7.049816|17.555194|3.231449|0.073832|0.091034|0.071375|0.089504|0.061756|0.065967|0.063324|0.069132|0.080619|0.090371|0.078093|0.092008|0.212694|0.213529|0.142778|0.174024|0.301816|0.500000| |2.719958|2.944265|2.466108|3.137095|2.676876|2.627748|2.997996|3.689623|3.822307|8.239947|6.814115|0.201858|5.755560|10.659185|5.758885|3.495758|8.759022|6.793518|17.544594|3.055679|0.071052|0.083125|0.067185|0.092122|0.062003|0.069200|0.064870|0.066035|0.078148|0.100393|0.082682|0.092873|0.173347|0.168335|0.139220|0.202085|0.302694|0.301505|0.500000| |3.642921|3.824548|3.662106|4.825513|7.425965|9.427496|5.858398|4.321388|4.071895|5.617519|2.758826|0.067307|2.794929|4.289996|4.580724|3.171933|2.654365|2.459236|2.275493|25.994295|0.085296|0.096837|0.115095|0.089340|0.116486|0.097162|0.085790|0.222602|0.148132|0.074863|0.094308|0.089311|0.083318|0.065067|0.074013|0.061155|0.064019|0.060407|0.057420|0.500000| |3.055789|3.311241|3.114608|4.307279|5.884236|9.414844|7.389080|4.836890|4.069145|5.624506|2.862563|0.069307|3.065115|4.731166|5.270513|3.881502|2.718016|2.418937|2.379894|25.991158|0.072739|0.083735|0.091169|0.081040|0.093734|0.086108|0.073844|0.149169|0.219431|0.088738|0.118816|0.112660|0.085598|0.063726|0.070855|0.060400|0.068776|0.062520|0.059757|0.323134|0.500000| 838.580501 -5056.912437 1946.916478 -115.723732 -2387.139190 1547.664838 -839.474351 2.001066 3D217FFFFFFFFFFE 42952707A06B43FB 42231127534EA972 40C2B68000000001 3FF0000000000000 4190A5EC43FFFFFF