Version2.1 2020-12-17T16:36:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 13-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOC(=O)[C@@H]1C([C@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccccc2O C13408079 RHF 6-31G(d) (6D,7F) CCOC(=O)[C@@H]1C([C@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccccc2O C01[X(C19H21F6N1O7)] 156 C1 537 CCOC(=O)[C@@H]1C(c2ccccc2O)[C@@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F CCOC(=O)[C@@H]1C(c2ccccc2O)[C@@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F CCOC(=O)[C@@H]1C([C@@H](C(=O)OCC)[C@@](O)(N[C@]1(O)C(F)(F)F)C(F)(F)F)c2ccccc2O InChIKey=KNYADTGOIGPKBV-NKPGLDSYSA-N InChI=1S/C19H21F6NO7/c1-3-32-14(28)12-11(9-7-5-6-8-10(9)27)13(15(29)33-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26-27,30-31H,3-4H2,1-2H3/t11?,12-,13-,16-,17+/m0/s1 InChI=1/C19H21F6NO7/c1-3-32-14(28)12-11(9-7-5-6-8-10(9)27)13(15(29)33-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26-27,30-31H,3-4H2,1-2H3/t11?,12-,13-,16-,17+/m0/s1 CCOC(=O)[C@@H]1C([C@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccccc2O C01[X(C19H21F6N1O7)] 156 C01 537 CCOC(=O)[C@@H]1C(c2ccccc2O)[C@@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F CCOC(=O)[C@@H]1[C@H]([C]2[CH][CH][CH][CH][C]2O)[C@@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F CCOC(=O)[C@@H]1[C@H]([C]2[CH][CH][CH][CH][C]2O)[C@@H](C(=O)OCC)[C@@](O)(N[C@]1(O)C(F)(F)F)C(F)(F)F InChIKey=KNYADTGOIGPKBV-NTLKJNNPSA-N InChI=1S/C19H21F6NO7/c1-3-32-14(28)12-11(9-7-5-6-8-10(9)27)13(15(29)33-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26-27,30-31H,3-4H2,1-2H3/t11-,12-,13-,16+,17-/m0/s1 InChI=1/C19H21F6NO7/c1-3-32-14(28)12-11(9-7-5-6-8-10(9)27)13(15(29)33-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26-27,30-31H,3-4H2,1-2H3/t11-,12-,13-,16+,17-/m0/s1 4183.8474565566 -1906.8989869 1-A 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298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 6 6 8 6 8 6 1 6 6 1 6 7 6 6 9 9 9 8 6 9 9 9 8 6 8 8 6 6 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 18.99840 18.99840 18.99840 15.99491 12.00000 18.99840 18.99840 18.99840 15.99491 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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
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MUNgauss RevisionA2.0 retrievium 17-Dec-2020 DUDE CCOC(=O)[C@@H]1C([C@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccccc2O C13408079 RHF 6-31G(d) (6D,10F) C1 489.122222 |X|Y|Z| 76.015951 69.456086 41.409929
60.242988 12 6 7 11 1
|36.858105| |12.588940|36.858105| |8.039660|13.337307|73.516695| |5.286470|8.116746|25.820438|36.858105| |4.614095|7.176264|15.320355|15.945424|73.516695| |4.055483|5.155682|14.385886|12.530157|14.095840|36.858105| |4.260540|5.021053|14.313541|8.971215|10.478231|17.659460|0.500000| |3.308600|4.057285|9.733642|7.517471|11.241280|12.269572|0.246333|36.858105| |2.858778|3.542960|7.734117|6.024290|11.083198|7.384270|0.151837|12.306671|36.858105| |3.033944|3.896846|8.192578|6.572041|13.967906|6.629720|0.136977|8.779608|17.680150|0.500000| |2.616483|3.187378|6.843975|5.170814|9.562331|6.439705|0.135876|7.469360|12.276867|0.250146|36.858105| |2.931794|3.625051|7.980094|6.177187|11.042204|7.667417|0.156325|6.566819|7.611591|0.189894|13.158337|53.358707| |3.348025|4.077913|9.837176|7.446631|10.921989|12.304177|0.247277|7.574458|6.471894|0.156934|7.786667|17.859736|36.858105| 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|2.419154|2.870473|5.973870|4.194414|7.662904|4.887803|0.114304|7.639207|12.479625|0.248787|7.403151|6.729660|4.419216|3.284591|6.621335|6.571491|6.968852|7.379050|6.009425|15.228426|9.934763|11.322218|11.892036|36.858105| |2.227856|2.566459|5.349802|3.601344|6.310224|4.352874|0.107691|6.557316|7.920746|0.164140|5.976823|5.814751|4.030148|3.042522|6.251674|6.238151|6.285627|7.267608|4.845715|12.278176|8.779665|8.982833|11.567964|16.060478|73.516695| |2.302462|2.734617|5.443472|3.735745|7.191358|3.967756|0.094367|5.460396|8.082937|0.223701|5.612775|5.572880|3.597197|2.843088|5.789699|5.722155|6.269780|5.870978|5.472059|15.106801|9.098788|11.343927|8.663798|14.426455|15.297347|73.516695| |2.002142|2.307205|4.498922|2.948514|5.551801|3.122572|0.077573|4.069562|5.156646|0.139665|4.109020|4.337171|2.883721|2.365504|4.918856|4.864147|5.197279|4.889038|4.141565|11.716699|7.507902|8.604132|6.935589|8.117704|12.758847|23.757368|36.858105| |1.903147|2.186865|4.129041|2.659629|5.132818|2.690011|0.067231|3.295600|4.053508|0.118297|3.391409|3.770469|2.497181|2.120461|4.432063|4.373344|4.771304|4.165486|3.607454|9.969754|6.706256|8.011326|5.569299|5.279028|8.200479|14.297357|12.585701|36.858105| |3.480623|4.168930|9.552310|6.408915|9.798256|7.518826|0.192083|12.483669|7.410626|0.187421|4.847910|5.980229|4.910047|3.736549|6.913573|8.128641|7.937367|7.847218|3.729707|7.987183|6.881642|8.075941|7.608575|6.396431|10.159064|9.288008|4.112238|3.396419|36.858105| |3.493390|4.268861|8.852078|5.782844|9.979182|5.537359|0.138272|7.407116|6.313629|0.189018|4.220231|5.197794|3.975427|3.219088|6.069519|6.925377|7.218903|6.193509|3.541958|7.772907|6.471923|8.079354|6.415028|5.830839|8.698030|9.925739|4.395769|3.829380|13.724353|36.858105| |3.322599|3.810432|7.368916|4.350422|7.502985|4.106956|0.109660|4.950549|4.354174|0.127983|3.233701|4.075126|3.134781|2.673582|5.152534|5.913455|6.030411|5.056837|2.836712|6.349004|5.371045|6.501695|5.133677|4.334375|6.950520|7.765916|3.828434|3.507148|7.852376|13.722077|36.858105| |3.169229|3.420555|6.706343|3.772577|6.210264|3.752326|0.106252|4.405166|3.682840|0.102627|2.864151|3.661739|2.903465|2.510731|4.877479|5.713716|5.542361|4.860027|2.487268|5.562805|4.830829|5.577507|4.731567|3.720769|6.366786|6.384374|3.291340|2.971529|6.804951|7.965858|13.800555|36.858105| |3.165829|3.371674|7.002066|3.928963|6.158387|4.217910|0.125661|5.010236|3.857714|0.102127|3.030668|3.897574|3.208002|2.730555|5.276346|6.331053|5.840633|5.537286|2.543165|5.625198|4.982129|5.562993|5.141137|3.846090|6.862170|6.190393|3.161111|2.750589|7.863890|6.912300|7.954210|13.751343|36.858105| |3.312229|3.677053|8.228979|4.883806|7.322838|5.801463|0.174700|7.575083|5.022044|0.126122|3.791949|4.838429|4.120226|3.315781|6.267988|7.612454|6.895123|7.128665|3.013118|6.542659|5.819848|6.457893|6.419297|4.772619|8.508489|7.129489|3.458162|2.899054|13.625843|7.994748|6.883028|7.942732|13.767623|36.858105| |3.073256|3.317808|7.542188|4.424002|6.505029|5.783400|0.191588|6.918764|4.563986|0.109931|3.744989|4.886847|4.369794|3.509752|6.705057|8.296857|6.961294|8.224457|2.916426|6.259876|5.792569|6.092886|6.709888|4.289047|8.096121|6.209296|3.065833|2.559891|8.105474|5.283159|4.623610|5.226190|7.977601|14.080964|73.516695| |17.556490|8.903867|10.211656|4.280606|7.103760|3.359646|0.095815|2.849373|2.547001|0.075772|2.349848|3.540897|2.874507|3.055601|5.800752|7.360711|7.780629|4.426100|2.136246|4.374812|4.411720|5.170668|3.704085|2.195992|3.595989|3.781588|1.871381|1.806652|3.003792|3.100243|3.020343|2.865984|2.793996|2.857454|4.699365|0.500000| |17.578233|8.856848|12.892400|4.919053|7.469015|3.989918|0.119524|3.162061|2.722502|0.078742|2.563677|3.994337|3.426892|3.822550|7.034726|9.901018|9.564957|5.275254|2.262210|4.557310|4.717147|5.361953|4.080039|2.298251|3.803796|3.841460|1.886122|1.781283|3.206949|3.105101|2.915605|2.830609|2.911535|3.099111|5.315636|0.300635|0.500000| |17.576372|8.856021|12.885143|4.910287|7.459217|3.981773|0.120076|3.360554|2.831599|0.082355|2.536688|3.774823|3.194415|3.268995|6.059096|8.152938|7.861364|4.989631|2.229017|4.589208|4.551524|5.261666|4.042010|2.441302|4.039906|4.116055|2.030117|1.918938|3.700692|3.701968|3.643007|3.595608|3.606999|3.663273|5.965902|0.300625|0.300796|0.500000| |8.806277|17.626965|16.533690|7.286833|12.927531|4.738092|0.123622|3.711632|3.405376|0.105189|3.194943|5.092385|4.066823|4.418006|7.901525|9.818375|12.779348|5.721036|2.881108|5.647734|5.849484|7.237797|4.763604|2.739789|4.333246|4.675683|2.217840|2.121139|3.623276|3.700923|3.273287|2.924503|2.885902|3.166711|5.197292|0.211417|0.211184|0.172974|0.500000| |8.807331|17.624213|16.531046|7.262097|12.879360|4.726455|0.124286|4.044587|3.626271|0.114280|3.143901|4.661737|3.695733|3.621825|6.592193|8.114188|9.387127|5.364503|2.813984|5.708985|5.543854|6.997834|4.704467|2.991647|4.691691|5.196690|2.462067|2.364703|4.384465|4.858433|4.419476|3.789792|3.555876|3.774477|5.799087|0.211362|0.172991|0.211282|0.302023|0.500000| |2.928260|3.418964|7.956108|5.551911|8.419718|8.960369|0.222352|17.657239|8.951335|0.174849|6.829262|8.009045|7.023718|4.585654|8.646506|9.606519|8.765346|13.036186|4.484045|9.270317|8.441066|8.751327|12.245711|7.150711|12.923767|8.727261|3.895138|3.087457|9.072794|5.684574|4.240844|4.037120|4.840842|7.401027|14.515550|0.070643|0.079397|0.083389|0.087774|0.093264|0.500000| |3.132766|4.012354|8.548949|6.816425|13.714003|6.973525|0.142770|5.776193|6.816170|0.197387|9.406747|25.873418|9.428236|7.434838|13.916714|11.372364|18.004978|10.568478|7.607557|11.447191|14.481270|18.324811|10.659494|4.510313|6.743652|7.069875|3.085080|2.767876|4.184066|3.837557|3.018497|2.660392|2.762114|3.345846|5.813713|0.077760|0.086246|0.080598|0.119169|0.105519|0.136226|0.500000| |2.611750|2.992236|6.744182|4.582520|7.192772|6.944574|0.175886|6.862165|6.032866|0.130806|7.479398|10.589555|9.848708|6.095841|12.674389|11.772844|10.174198|35.677965|4.828301|9.207957|10.222413|8.896934|17.029123|4.797265|8.678314|6.505189|3.040836|2.527519|4.554026|3.563608|2.890700|2.771692|3.161823|4.102239|8.414938|0.063788|0.073860|0.071774|0.081072|0.078366|0.238891|0.155229|0.500000| |2.185272|2.528534|5.307872|3.641485|6.406303|4.557749|0.109096|4.915756|5.887567|0.132373|9.944618|10.638425|6.017747|4.480466|10.390262|8.191491|8.588463|11.754069|7.615911|13.976662|18.445759|11.595722|35.559263|5.084043|8.864200|7.179153|3.364981|2.803229|3.575246|3.092834|2.540817|2.360991|2.549628|3.104690|5.823051|0.055058|0.060886|0.059207|0.070694|0.068123|0.147647|0.160182|0.236486|0.500000| |2.007347|2.283248|4.471795|2.876776|5.277709|3.077023|0.078153|4.063421|4.728475|0.125096|3.697885|4.020148|2.774845|2.282647|4.718412|4.780406|4.973742|4.777971|3.539420|9.420886|6.583773|7.379591|6.395716|7.265706|12.925052|16.535981|17.620945|8.806505|4.359355|4.640849|4.202266|3.699722|3.547630|3.798544|5.894448|0.051975|0.052424|0.057288|0.060116|0.067768|0.110232|0.078857|0.082353|0.086113|0.500000| |1.856219|2.120099|4.148775|2.708801|5.052211|2.928260|0.073189|3.741909|4.734242|0.123131|4.085569|4.259903|2.802807|2.305037|4.880026|4.721368|5.006987|4.861890|4.217280|12.560060|7.862735|8.376624|7.275929|7.293053|12.883393|16.538720|17.621801|8.811063|3.608847|3.667972|3.214404|2.863020|2.828779|3.122272|5.118268|0.048219|0.049116|0.052076|0.057099|0.061888|0.103216|0.082766|0.085219|0.099106|0.302237|0.500000| |1.732982|1.958286|3.676614|2.324315|4.417805|2.363776|0.060100|2.844719|3.358406|0.095803|2.901803|3.293646|2.212876|1.905570|4.020031|3.970083|4.268809|3.752174|3.065623|8.345471|5.907441|6.744626|4.910626|4.277618|7.103001|10.213657|8.897628|17.555397|2.951220|3.264351|3.101290|2.717589|2.525318|2.611881|4.158230|0.045925|0.045249|0.048727|0.052751|0.058481|0.075652|0.066777|0.063145|0.069651|0.211306|0.211535|0.500000| |1.869322|2.161516|4.053591|2.630615|5.173666|2.634916|0.065217|3.147148|3.986425|0.118850|3.489965|3.879952|2.503697|2.142704|4.517350|4.365474|4.865956|4.137172|3.938251|11.238461|7.313881|8.929488|5.640101|4.911203|7.457769|12.896663|8.855306|17.576282|3.125195|3.474342|3.126164|2.654816|2.484294|2.649634|4.225306|0.049485|0.048789|0.051767|0.059101|0.064612|0.081437|0.080043|0.069505|0.080035|0.172972|0.211196|0.300612|0.500000| |2.023716|2.334702|4.352008|2.782343|5.413347|2.740364|0.068631|3.329682|3.979263|0.120488|3.235537|3.692953|2.482081|2.123431|4.385518|4.409997|4.832492|4.082712|3.365139|8.809491|6.244095|7.738785|5.194511|4.898397|7.461637|12.878275|8.851899|17.571724|3.575223|4.267127|4.013840|3.282579|2.930906|3.027066|4.631320|0.053566|0.052018|0.056877|0.062445|0.071383|0.084717|0.076422|0.067882|0.072644|0.211156|0.172978|0.300709|0.300835|0.500000| |3.404211|4.330006|8.632450|5.990981|11.686162|5.337629|0.125839|6.828375|7.011279|0.245920|4.591378|5.573356|4.018574|3.266042|6.188908|6.804014|7.542745|6.051541|4.004223|8.763906|7.097988|9.527239|6.621245|6.181664|8.514006|11.482124|4.744935|4.278350|8.926987|17.755585|8.981349|5.679050|4.975592|5.666329|7.562289|0.085371|0.083919|0.096593|0.108061|0.140101|0.142298|0.118351|0.096749|0.089007|0.130938|0.107961|0.097814|0.110313|0.135195|0.500000| |3.137202|3.578735|6.540894|3.828719|6.912176|3.493631|0.092349|4.046315|3.808240|0.115673|2.926168|3.702463|2.779153|2.425890|4.736599|5.330799|5.574591|4.465016|2.665935|6.026286|5.076241|6.239145|4.625069|3.834440|6.095011|7.272165|3.690085|3.584367|5.615409|8.912033|17.728675|8.910346|5.647523|4.958158|6.519721|0.081605|0.075853|0.094182|0.086993|0.118415|0.097409|0.077442|0.070746|0.064452|0.110696|0.085445|0.088454|0.088806|0.118449|0.217268|0.500000| |2.914359|3.044986|5.751548|3.170542|5.302240|3.115800|0.088723|3.528175|3.063191|0.085910|2.470092|3.182817|2.502021|2.216370|4.367860|5.073428|4.923549|4.226864|2.194252|4.939116|4.324018|4.944373|4.123601|3.129924|5.420349|5.491682|2.928804|2.721112|4.916663|5.650744|8.914360|17.717861|8.936602|5.653866|7.500613|0.074875|0.072447|0.092280|0.073133|0.093602|0.091746|0.064545|0.066777|0.057959|0.091387|0.071518|0.070579|0.067631|0.083741|0.124610|0.213988|0.500000| |2.910742|2.985673|6.092794|3.339849|5.247878|3.612496|0.110341|4.098811|3.246137|0.085427|2.666383|3.468977|2.868386|2.500755|4.907322|5.898949|5.310018|5.084627|2.264144|5.018784|4.522233|4.928451|4.630083|3.264895|5.983005|5.276704|2.769901|2.435284|5.614216|4.970126|5.648436|8.896993|17.688446|8.931319|12.862254|0.072007|0.075667|0.092751|0.071789|0.085816|0.114878|0.067990|0.080373|0.064724|0.086234|0.070305|0.063248|0.061442|0.071268|0.107869|0.124015|0.215202|0.500000| |2.865313|2.991234|6.546613|3.705230|5.572320|4.556149|0.149816|5.152063|3.739192|0.092318|3.172189|4.168143|3.650315|3.072025|6.002874|7.385534|6.154902|6.956001|2.556593|5.549887|5.163443|5.373624|5.760729|3.632163|6.953449|5.439843|2.776028|2.353596|6.035443|4.441938|4.178044|5.000632|7.826525|9.980926|35.759367|0.069244|0.077845|0.088027|0.073437|0.081782|0.163952|0.078343|0.110591|0.079838|0.084196|0.072917|0.060649|0.060555|0.066569|0.100994|0.094141|0.117266|0.233454|0.500000|
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