Version2.4 2021-04-30T20:08:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 28-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1CCN([C@H](C1)C)C(=O)N[C@@H](C(=O)[O-])C(C)(C)C C51749742 RHF 6-31G(d) (6D,7F) C[C@H]1CCN([C@H](C1)C)C(=O)N[C@@H](C(=O)[O-])C(C)(C)C C01[X(C14H25N2O3)] 126 C1 335 C[C@H]1CCN([C@H](C1)C)C(=O)N[C@H](C(C)(C)C)C(=O)[O-] C[C@H]1CCN([C@H](C1)C)C(=O)N[C@H](C(C)(C)C)C(=O)[O-] C[C@H]1CCN([C@@H](C)C1)C(=O)N[C@@H](C([O-])=O)C(C)(C)C InChIKey=RVUHDCMWSRVTEE-DCAQKATOSA-M InChI=1S/C14H26N2O3/c1-9-6-7-16(10(2)8-9)13(19)15-11(12(17)18)14(3,4)5/h9-11H,6-8H2,1-5H3,(H,15,19)(H,17,18)/p-1/t9-,10-,11-/m0/s1 InChI=1/C14H26N2O3/c1-9-6-7-16(10(2)8-9)13(19)15-11(12(17)18)14(3,4)5/h9-11H,6-8H2,1-5H3,(H,15,19)(H,17,18)/p-1/t9-,10-,11-/m0/s1/fC14H25N2O3/h15H/q-1 C[C@H]1CCN([C@H](C1)C)C(=O)N[C@@H](C(=O)[O-])C(C)(C)C C01[X(C14H25N2O3)] 126 C01 335 C[C@H]1CCN([C@H](C1)C)C(=O)N[C@H](C(C)(C)C)C(=O)[O-] C[C@H]1CCN([C@H](C1)C)[C]([NH][C@H](C(C)(C)C)[C]([O])[O])=O C[C@H]1CCN([C@@H](C)C1)C(=O)N[C@@H]([C]([O])[O])C(C)(C)C InChIKey=RPICQHNCUPMQDW-DCAQKATOSA-N InChI=1S/C14H25N2O3/c1-9-6-7-16(10(2)8-9)13(19)15-11(12(17)18)14(3,4)5/h9-11H,6-8H2,1-5H3,(H,15,19)/t9-,10-,11-/m0/s1 InChI=1/C14H25N2O3/c1-9-6-7-16(10(2)8-9)13(19)15-11(12(17)18)14(3,4)5/h9-11H,6-8H2,1-5H3,(H,15,19)/t9-,10-,11-/m0/s1/f/h15H 1612.7871779577 -878.2755775 1-A 6064.7559 74 261 335 |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| -20.39016 -20.31157 -20.30520 -15.46070 -15.42526 -11.24225 -11.16400 -11.15945 -11.14844 -11.14487 -11.13771 -11.13105 -11.12443 -11.11113 -11.10128 -11.09996 -11.08210 -11.07872 -11.07160 -1.27230 -1.19958 -1.13967 -1.09901 -1.07816 -1.00317 -0.96378 -0.94984 -0.88414 -0.84150 -0.80709 -0.80296 -0.79783 -0.76844 -0.72516 -0.69504 -0.64513 -0.60575 -0.59801 -0.55431 -0.54046 -0.53700 -0.52782 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4823.54 5412.09 0.414555 0.433779 0.434723 0.366565 -877.861022 -877.841799 -877.840854 -877.909012 2.286031D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C[C@H]1CCN([C@H](C1)C)C(=O)N[C@@H](C(=O)[O-])C(C)(C)C C51749742 RHF 6-31G(d) (6D,10F) C1 269.186518 |X|Y|Z| 33.581011 26.605254 65.030910 38.731145 6 6 7 5 1 |36.858105| |12.459832|36.858105| |8.932417|17.450811|0.500000| |7.515958|12.409063|0.247995|36.858105| |4.885253|7.488372|0.188077|12.431423|36.858105| |4.412773|6.502562|0.158216|7.715486|13.056587|53.358707| |4.893963|7.535771|0.190197|6.581338|7.932723|17.690549|36.858105| |4.610645|7.106144|0.212648|6.130383|7.650896|12.814013|17.495149|0.500000| |7.503254|12.398900|0.247967|7.546004|6.555841|10.508075|12.424646|0.249054|36.858105| |3.736844|4.879751|0.127955|4.349151|5.030461|10.268710|12.472701|0.251726|7.438014|36.858105| |3.848593|4.994181|0.118060|5.941320|7.740943|18.494070|7.703183|0.160110|5.968209|6.325782|36.858105| |3.708078|4.537330|0.106493|4.847709|5.466144|11.375552|6.911415|0.140126|5.893783|6.750580|15.737619|73.516695| |3.312532|4.078000|0.099487|5.199401|6.790406|11.211949|5.197538|0.122349|4.362513|4.456390|14.143108|14.982344|53.358707| |2.744084|3.177269|0.078747|3.806390|4.471838|7.030912|3.865092|0.093307|3.411752|3.621509|7.709016|11.890669|17.739362|36.858105| |2.644560|3.038005|0.075367|3.461805|3.984991|6.641383|3.869325|0.091840|3.401080|3.848087|7.420284|13.548524|12.461995|17.615678|0.500000| |2.333827|2.690443|0.069114|3.188021|3.839531|5.729512|3.256688|0.082631|2.825109|3.107217|5.318584|8.166680|10.656647|12.144007|0.244121|36.858105| |2.369446|2.776741|0.072556|3.363561|4.235155|6.000806|3.334790|0.087125|2.843631|3.088348|5.104020|7.392294|10.136072|8.016981|0.168712|15.379385|73.516695| |2.058826|2.320984|0.060026|2.664942|3.091516|4.612687|2.773346|0.070858|2.451985|2.733459|4.161588|6.875562|7.328208|8.026367|0.204713|15.519763|15.200962|73.516695| |2.700865|2.978602|0.073005|3.579032|3.833544|5.559890|3.245678|0.079311|3.083206|2.995302|5.514924|9.212730|10.336094|12.215132|0.245499|7.325571|9.982937|10.928398|36.858105| |3.159457|3.383304|0.080084|4.001772|3.953509|5.751731|3.482101|0.082994|3.517987|3.161144|5.694811|10.294287|8.898627|7.498261|0.187974|4.828430|7.310315|7.484712|12.391446|36.858105| |2.263649|2.436523|0.060815|2.791549|2.950481|4.316044|2.669115|0.066202|2.551350|2.571782|4.055430|7.257661|6.755853|7.512162|0.198466|6.059489|8.055837|11.211151|12.390999|7.662762|36.858105| |2.611886|2.855213|0.071097|3.552822|3.770412|5.013088|2.925678|0.073945|2.805448|2.624220|4.484260|7.070588|8.406845|7.484018|0.152882|6.391948|10.167307|9.430078|12.396182|7.621748|7.596261|36.858105| |17.521298|8.760299|0.213304|6.858457|4.499764|5.236558|4.056831|0.110502|5.459333|3.168310|3.378218|5.667660|4.136248|2.547030|0.067270|2.210033|4.033425|3.474567|2.542372|2.922391|2.140759|2.533195|0.500000| |17.522397|8.766802|0.213485|5.466484|4.046335|5.236759|4.508255|0.120288|6.849594|3.641397|3.381279|5.964858|3.943384|2.454842|0.066852|2.115168|3.799987|3.361972|2.399905|2.774741|2.059079|2.299284|0.301198|0.500000| |17.531715|8.785490|0.173694|6.786139|4.542924|5.807807|4.538752|0.113150|6.778353|3.598272|3.978735|7.019447|4.683990|2.900694|0.077949|2.410781|4.273384|3.794007|2.933201|3.580924|2.451011|2.797777|0.301346|0.301421|0.500000| |6.795920|8.802747|0.217997|17.493894|8.823278|7.618910|4.938118|0.137014|5.495970|3.544356|4.570835|6.812831|5.884001|3.332480|0.083468|2.905597|5.542529|4.368009|3.222777|3.521522|2.562094|3.353347|0.202996|0.139823|0.165327|0.500000| |6.993120|8.827342|0.174408|17.513479|8.891343|9.412966|5.681869|0.137540|6.686967|4.062833|6.364325|9.468378|7.798481|4.248411|0.106157|3.389058|6.165758|5.028972|4.190408|4.996988|3.167355|4.111321|0.174609|0.141405|0.207120|0.302664|0.500000| |4.477646|6.744543|0.199061|8.821303|17.527350|12.529343|7.285801|0.238018|5.814501|4.806578|5.741556|7.843280|7.031548|3.708425|0.093858|3.378372|6.763095|4.952553|3.194946|3.231420|2.562469|3.188504|0.117775|0.107102|0.110736|0.213789|0.173911|0.500000| |4.069482|5.482096|0.139769|8.834862|17.687389|12.370210|5.696378|0.152336|4.889895|4.145068|7.224780|8.920789|10.702925|5.037980|0.117534|4.441681|9.138343|6.141418|4.310055|4.212322|3.218689|4.468002|0.108277|0.094716|0.109059|0.212505|0.216088|0.304366|0.500000| |6.923219|8.782926|0.173992|6.684940|5.707661|9.494476|8.887361|0.175250|17.548042|6.688368|6.453161|12.601713|6.284854|3.696563|0.104176|2.942132|5.116943|4.563140|3.410001|4.090332|2.810226|3.004551|0.140437|0.172947|0.204781|0.137226|0.192552|0.133241|0.127070|0.500000| |6.808095|8.823709|0.218446|5.501685|4.913677|7.610505|8.808110|0.212207|17.487915|6.954953|4.585716|8.395667|4.810325|2.899969|0.081535|2.466367|4.402688|3.885903|2.649486|2.990326|2.261952|2.423701|0.139986|0.203481|0.165639|0.123514|0.137529|0.130433|0.107785|0.301910|0.500000| |3.629755|4.476284|0.112408|4.036102|4.432252|8.790628|8.743552|0.175155|6.838958|17.677391|6.425338|14.429485|6.086508|3.787407|0.116194|3.141363|5.364048|4.982408|3.166647|3.425785|2.749737|2.688568|0.084789|0.098518|0.101102|0.091522|0.110400|0.112735|0.105210|0.199299|0.178105|0.500000| |3.605019|4.546435|0.125177|3.843628|4.236058|7.592145|8.899774|0.226965|6.657675|17.504537|4.686303|8.793308|4.861968|3.000995|0.087817|2.647156|4.713416|4.218063|2.564951|2.713216|2.247862|2.293169|0.085280|0.101638|0.094344|0.089946|0.098293|0.117891|0.097930|0.159205|0.202124|0.299815|0.500000| |3.178749|4.069230|0.109394|3.882184|4.767940|9.653668|8.831662|0.212075|5.458732|17.561782|6.167587|11.075094|6.229693|3.768749|0.111991|3.353344|5.974732|5.243247|3.003722|3.039499|2.601704|2.634923|0.077333|0.085229|0.085330|0.090322|0.101022|0.129571|0.113967|0.139960|0.140442|0.301857|0.300935|0.500000| |3.107934|3.861050|0.097721|5.011950|7.144731|10.482897|4.860356|0.121622|3.974787|4.125993|9.438641|10.930046|25.882155|9.458997|0.191159|8.260784|17.477444|9.622735|6.136350|5.083631|4.325145|5.786350|0.080896|0.075803|0.087376|0.120661|0.143935|0.157774|0.259658|0.111338|0.091063|0.110080|0.093991|0.121440|0.500000| |3.132943|3.352020|0.079169|3.760377|3.733456|5.758183|3.622680|0.084563|3.669609|3.418028|5.869079|12.083214|8.194542|6.912151|0.203307|4.467250|6.670366|7.150409|8.739912|17.569830|6.879177|5.508513|0.078715|0.077941|0.099112|0.090247|0.126968|0.085887|0.105986|0.122464|0.087493|0.106906|0.080900|0.090409|0.128418|0.500000| |2.937965|3.022485|0.072354|3.504588|3.350834|4.707922|2.963490|0.072209|3.068054|2.712024|4.323391|7.853408|6.568399|5.458639|0.140274|4.005571|6.206755|6.500313|8.787102|17.493193|7.109190|6.910610|0.076865|0.072233|0.093351|0.088692|0.120063|0.078203|0.098846|0.097984|0.074184|0.081174|0.066250|0.072282|0.112239|0.300403|0.500000| |3.785886|4.101722|0.094174|5.109807|4.817870|6.749819|3.980301|0.093972|4.133445|3.423332|6.530805|11.027068|9.827053|6.721107|0.162007|4.493372|7.253338|6.708955|8.724757|17.572812|5.522303|6.986814|0.096701|0.089373|0.120961|0.121667|0.192611|0.105005|0.141952|0.134496|0.094465|0.101258|0.081220|0.089641|0.154776|0.302296|0.301607|0.500000| |2.068777|2.242655|0.056853|2.565901|2.770646|4.025734|2.490407|0.062742|2.338301|2.418728|3.678871|6.428101|6.212315|6.873828|0.178694|6.816097|8.758480|14.480971|8.757021|5.531424|17.653150|6.851770|0.054738|0.052574|0.061266|0.066165|0.078934|0.068036|0.084806|0.070140|0.058032|0.070823|0.059073|0.069170|0.116488|0.140889|0.143350|0.122789|0.500000| |2.185933|2.299487|0.057425|2.618960|2.685815|3.830409|2.417991|0.060477|2.368837|2.313171|3.468268|6.227529|5.569685|5.461995|0.143672|4.630038|6.665424|8.483902|8.788345|7.025533|17.483575|6.976542|0.057953|0.055296|0.066260|0.067799|0.083039|0.065274|0.080943|0.072530|0.058822|0.068529|0.056985|0.064222|0.101198|0.169862|0.216305|0.143215|0.298821|0.500000| |2.237070|2.403292|0.059900|2.680348|2.825515|4.267336|2.701740|0.066329|2.582376|2.676799|4.060139|7.704257|6.343636|6.840622|0.214145|5.352286|7.165885|10.184551|8.763620|7.011943|17.517722|5.501748|0.058078|0.057144|0.067486|0.067525|0.083935|0.068529|0.083324|0.079978|0.064122|0.081231|0.064881|0.075129|0.110625|0.207225|0.176711|0.141415|0.302533|0.301150|0.500000| |2.914641|3.241984|0.080419|4.254675|4.541066|5.692837|3.221144|0.081935|3.088874|2.785315|4.915078|7.332529|9.414635|6.881467|0.139898|5.867544|10.433788|8.197355|8.752530|6.850120|5.499558|17.551739|0.079188|0.069979|0.085925|0.112704|0.137905|0.104166|0.157916|0.090529|0.072956|0.077861|0.067443|0.077193|0.188382|0.140674|0.166857|0.206181|0.140447|0.141415|0.122698|0.500000| |2.513028|2.660180|0.066254|3.243515|3.282286|4.316254|2.616809|0.066516|2.583579|2.359601|3.744492|6.134965|6.421243|5.448485|0.123134|4.750926|7.701547|7.572336|8.772361|7.057669|6.885309|17.491735|0.068413|0.061653|0.075642|0.086693|0.105057|0.078338|0.104740|0.077290|0.062794|0.067530|0.058138|0.065047|0.122527|0.142170|0.211159|0.177016|0.167406|0.208318|0.141060|0.300965|0.500000| |2.322987|2.551363|0.064866|3.118461|3.406880|4.543827|2.678602|0.068858|2.518197|2.443653|3.953637|6.235325|7.350463|6.743519|0.140967|7.180991|11.607128|10.966149|8.738716|5.509144|6.944106|17.579507|0.062932|0.057540|0.067971|0.082869|0.096292|0.082533|0.112568|0.073628|0.061252|0.068900|0.059735|0.069390|0.151136|0.122595|0.141805|0.141002|0.205375|0.173361|0.140736|0.302023|0.300754|0.500000| 877.339617 -5301.321331 2053.066706 -120.147878 -2491.062886 1612.787294 -878.275592 2.001067 3D0200000000000E 428B89CE3F79FFFB 4217FA9B3587D630 409E000000000000 C017FFFFFFFFFFFF 40E6863FFFFFFFFF