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InChI=1/C27H26F3NO4S/c1-15-23(26(33)35-14-19-4-2-10-34-19)24(16-6-8-18(9-7-16)27(28,29)30)25-20(31-15)12-17(13-21(25)32)22-5-3-11-36-22/h3,5-9,11,17,19,24,31H,2,4,10,12-14H2,1H3/t17-,19-,24-/m0/s1 CC1=C([C@@H](C2=C(N1)C[C@@H](CC2=O)c3cccs3)c4ccc(cc4)C(F)(F)F)C(=O)OC[C@@H]5CCCO5 C01[X(C27H26F3N1O4S1)] 180 C01 596 O=C(C1=C(C)NC2=C([C@H]1c1ccc(cc1)C(F)(F)F)C(=O)C[C@H](C2)c1cccs1)OC[C@@H]1CCCO1 O=C(C1=C(C)NC2=C([C@H]1c1ccc(cc1)C(F)(F)F)C(=O)C[C@H](C2)c1cccs1)OC[C@@H]1CCCO1 CC1=C([C@H](c2ccc(cc2)C(F)(F)F)C3=C(C[C@@H](CC3=O)c4sccc4)N1)C(=O)OC[C@@H]5CCCO5 InChIKey=HFIQWQANEHIAQI-KDLAUNOPSA-N InChI=1S/C27H26F3NO4S/c1-15-23(26(33)35-14-19-4-2-10-34-19)24(16-6-8-18(9-7-16)27(28,29)30)25-20(31-15)12-17(13-21(25)32)22-5-3-11-36-22/h3,5-9,11,17,19,24,31H,2,4,10,12-14H2,1H3/t17-,19-,24-/m0/s1 InChI=1/C27H26F3NO4S/c1-15-23(26(33)35-14-19-4-2-10-34-19)24(16-6-8-18(9-7-16)27(28,29)30)25-20(31-15)12-17(13-21(25)32)22-5-3-11-36-22/h3,5-9,11,17,19,24,31H,2,4,10,12-14H2,1H3/t17-,19-,24-/m0/s1 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CC1=C([C@@H](C2=C(N1)C[C@@H](CC2=O)c3cccs3)c4ccc(cc4)C(F)(F)F)C(=O)OC[C@@H]5CCCO5 C35839817 RHF 6-31G(d) (6D,10F) C1 517.153465 |X|Y|Z| 126.779536 89.891288 36.119069 74.387695 29 6 7 8 16 25 1 2 1 |36.858105| |12.631932|36.858105| |7.396829|14.233128|36.858105| |4.810116|7.602209|12.476659|36.858105| |4.128272|5.856911|8.965738|17.639445|0.500000| |4.443276|6.779226|7.606694|12.575145|0.250122|36.858105| |5.159522|7.856978|6.810545|7.658174|0.163115|14.255786|36.858105| |7.948773|13.685541|8.092255|6.748992|0.143843|8.101036|13.862487|53.358707| |4.004139|5.095419|4.441597|4.873725|0.115947|7.576473|12.645626|10.645937|36.858105| |3.112535|3.864511|3.678866|4.364914|0.108126|6.623263|7.586874|6.944048|12.426212|36.858105| |3.035863|3.772936|3.640628|4.382487|0.105858|6.324872|6.883014|6.650492|8.959062|17.537142|0.500000| |2.938585|3.707964|3.782171|4.827461|0.127406|7.438998|6.662227|6.132950|7.618948|12.433944|0.248247|36.858105| 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|3.116582|2.751635|2.817503|2.357204|0.065372|2.064208|2.052245|3.137429|1.797453|1.616749|0.044461|1.633247|1.818916|3.174825|1.454580|1.347376|1.246528|1.256987|9.939744|2.228037|2.106116|1.954967|1.909675|1.998472|2.160266|1.743533|3.635762|4.112328|3.654102|3.409491|5.792962|7.527527|5.563000|7.883280|0.164268|12.422818|36.858105| |3.764891|3.119864|3.060314|2.482992|0.067535|2.202580|2.241492|3.521946|1.961141|1.731440|0.047459|1.724958|1.909288|3.276517|1.556475|1.437171|1.327883|1.340928|10.641200|2.307384|2.124324|1.955119|1.930975|2.064761|2.266101|1.748418|3.684979|4.088488|3.629018|3.588038|5.787806|8.194180|5.451337|8.242578|0.180670|8.049099|12.510424|36.858105| |4.979604|3.998897|3.931498|3.024230|0.081171|2.613601|2.656996|4.280712|2.259271|1.968000|0.054040|1.959729|2.206642|3.760943|1.739216|1.593359|1.455718|1.465853|11.751823|2.772767|2.496254|2.258594|2.228064|2.417406|2.714225|1.976903|4.138855|4.603262|4.057322|4.795407|7.313289|12.239982|8.000256|13.498160|0.259399|8.041499|8.221947|13.560004|73.516695| |17.527064|8.945416|5.937303|4.234332|0.099893|3.985559|4.673113|9.529998|3.786135|2.987369|0.082818|2.747205|3.053577|4.807782|2.543903|2.294958|2.025479|2.009607|16.417974|3.733569|2.983290|2.638694|2.728182|3.267660|3.994797|2.325964|5.059632|5.178116|4.607821|5.007464|6.780243|10.123163|4.191666|4.182051|0.124680|3.138924|2.959785|3.585202|8.206277|0.500000| |17.530712|8.951966|5.776724|4.181013|0.102925|4.136818|4.992060|10.091234|4.121428|3.127924|0.082679|2.924677|3.198595|4.979045|2.682598|2.352851|2.101917|2.142564|18.022755|3.396035|2.777477|2.403490|2.397766|2.762135|3.373154|2.050630|4.440257|4.507705|4.168071|4.800858|6.724151|8.982187|3.871998|3.737228|0.102844|2.913608|2.894232|3.516085|7.802639|0.301641|0.500000| |17.750362|8.773429|6.824698|4.424667|0.110352|3.874038|4.199331|7.770830|3.339031|2.713121|0.073710|2.633949|3.007418|4.872418|2.313343|2.065066|1.844452|1.858382|15.344093|3.708318|3.054920|2.639802|2.620314|2.998059|3.648415|2.227373|4.719823|4.998352|4.493128|6.754650|8.644775|15.449966|5.905016|5.672777|0.153531|3.943040|3.775348|4.723560|12.202469|0.302212|0.301039|0.500000| |7.775659|9.317713|5.897569|4.993791|0.113978|5.902239|9.365604|26.083654|7.539301|4.773093|0.125295|4.029812|4.269659|6.136200|3.832891|3.246062|2.758506|2.762050|23.978739|4.025606|3.131848|2.689428|2.727121|3.258551|4.146338|2.287700|5.057674|4.863622|4.611042|4.194755|6.121283|7.007786|3.064711|2.847134|0.080789|2.317722|2.230352|2.541520|5.400583|0.203187|0.230489|0.151221|0.500000| |3.883930|4.705614|4.078439|4.298651|0.107378|6.178126|8.965602|9.122054|17.512242|8.781139|0.174284|6.721829|5.599713|7.442310|6.901711|4.800475|3.964066|4.232610|44.937035|3.461613|2.887449|2.475829|2.424588|2.735069|3.319261|2.063242|4.589276|4.272184|4.312467|3.138021|5.056985|4.974072|2.338505|2.134948|0.059151|1.832672|1.787255|1.956630|3.973119|0.099530|0.116358|0.091012|0.191868|0.500000| |4.007401|4.808650|4.023408|4.179155|0.098865|5.758604|8.947888|10.087061|17.537607|8.826046|0.218750|5.532335|4.907231|6.675847|6.832487|5.365748|4.139451|4.011108|36.201476|3.632700|2.947905|2.594633|2.646299|3.109639|3.773022|2.253495|5.125478|4.646777|4.611366|3.067247|4.840192|4.985705|2.322504|2.153795|0.061135|1.835917|1.764952|1.942311|3.961538|0.110058|0.115227|0.091483|0.226415|0.303398|0.500000| |2.871016|3.539341|3.571473|4.344009|0.119425|6.256634|5.890689|5.743397|6.850896|8.799074|0.174036|17.505361|9.004913|11.995487|6.780761|4.709879|3.894683|4.165499|44.433751|3.593905|3.225288|2.724211|2.540413|2.707958|3.195776|2.154847|4.722797|4.356616|4.655786|2.907970|5.030040|4.426983|2.152884|1.912983|0.052438|1.683233|1.626304|1.719310|3.451212|0.073442|0.081160|0.072016|0.107361|0.197436|0.139383|0.500000| |2.543286|3.120439|3.232275|4.093268|0.110765|5.596375|4.946310|4.962627|5.512074|8.758208|0.213544|17.604287|8.983805|13.454093|6.817485|5.293589|4.118955|4.028170|36.797279|3.752615|3.481687|3.025769|2.832716|2.972704|3.399318|2.408480|5.342419|4.740572|5.257172|2.682264|4.693668|4.106902|2.016925|1.795949|0.049822|1.591885|1.517216|1.587947|3.177294|0.066917|0.069909|0.064350|0.092145|0.138230|0.123341|0.303162|0.500000| |2.287511|2.614839|2.493419|2.792650|0.070931|3.481312|3.779166|4.320427|4.851802|6.677586|0.213635|4.812063|3.770973|5.755003|8.934723|17.730047|8.589249|5.735893|37.756303|2.742977|2.467292|2.324069|2.393565|2.644802|2.858828|2.152099|5.104944|4.311020|4.563317|2.098507|3.526582|3.428207|1.692742|1.578307|0.044871|1.403300|1.342295|1.428479|2.820423|0.063814|0.063652|0.056794|0.087757|0.116804|0.140678|0.114891|0.137624|0.500000| |1.865819|2.045341|1.943103|2.101662|0.055087|2.505421|2.705377|3.259798|3.369790|4.021834|0.109781|3.354113|2.696605|4.297283|5.706902|8.579421|17.746592|8.923557|37.736598|2.026761|1.872581|1.775460|1.803250|1.940334|2.067601|1.663367|3.907905|3.412460|3.590715|1.690531|2.870057|2.807979|1.416321|1.339069|0.037771|1.209825|1.175114|1.248634|2.420141|0.051780|0.053088|0.047111|0.068016|0.090866|0.096948|0.089435|0.096306|0.201636|0.500000| |1.887717|2.050719|1.938628|2.070035|0.055302|2.477461|2.690778|3.250022|3.388176|3.817871|0.094601|3.384303|2.676967|4.262037|5.390652|5.685468|8.767910|17.789758|55.335080|1.920362|1.775649|1.648525|1.637300|1.748574|1.901208|1.495288|3.433091|3.102322|3.243873|1.694083|2.887775|2.806387|1.420347|1.340644|0.037337|1.214067|1.195314|1.273213|2.455920|0.051292|0.054960|0.047861|0.068439|0.099851|0.093338|0.098548|0.093900|0.122538|0.203553|0.500000| |2.963119|3.736927|4.921984|7.004054|0.230724|5.127465|3.829834|4.707222|3.083359|3.132164|0.090275|3.638735|5.055576|11.000506|2.535353|2.283674|1.970397|1.926620|15.799547|8.941181|17.747811|8.937487|5.656598|4.963604|5.664651|4.107736|7.638453|8.091579|8.998341|4.850012|10.047439|6.646934|3.326763|2.671351|0.073436|2.346479|2.095720|2.092122|4.335133|0.076674|0.074053|0.081127|0.081393|0.078261|0.076759|0.091696|0.097145|0.064815|0.050394|0.048767|0.500000| |2.375427|2.807295|3.361050|4.081536|0.115066|3.425692|2.851121|3.628163|2.447072|2.540943|0.076048|2.775427|3.417736|6.883860|2.152331|2.029223|1.769176|1.693900|13.313388|5.636052|8.929032|17.745689|8.921266|5.649166|4.966147|7.013493|11.106034|12.541881|17.560620|3.381273|6.531904|5.206921|2.731240|2.320789|0.065784|2.103292|1.852210|1.828762|3.700078|0.064335|0.059563|0.065221|0.065361|0.061747|0.063701|0.069419|0.077302|0.059131|0.046255|0.043151|0.216015|0.500000| |3.020323|3.516948|3.768215|4.073151|0.096584|3.699915|3.482085|4.743923|2.988286|2.951814|0.094126|2.822408|3.262875|5.588113|2.478557|2.401078|2.037356|1.891281|14.611272|5.627906|4.961973|5.650362|8.904925|17.727457|8.935564|7.080252|16.794679|13.711253|10.876860|3.410738|5.613748|5.712729|2.781533|2.534131|0.076837|2.184800|1.918942|1.995825|4.114666|0.088875|0.073482|0.078826|0.086814|0.071682|0.083736|0.068768|0.075255|0.072753|0.053557|0.047507|0.107718|0.124154|0.500000| |4.641914|6.237530|6.558957|6.945586|0.140652|6.190200|5.984371|8.534520|4.446117|4.007462|0.125782|3.736035|4.577717|7.206678|3.114927|2.851473|2.358661|2.229143|18.073111|8.896133|5.659699|4.964093|5.659287|8.971431|17.719141|4.125879|8.922306|8.395064|7.553416|4.941360|7.419020|7.818368|3.423095|3.015893|0.090014|2.464010|2.195661|2.355181|5.052070|0.134543|0.107876|0.113341|0.141515|0.101957|0.122652|0.090002|0.092952|0.083997|0.060187|0.055247|0.124315|0.107750|0.216658|0.500000| |4.239335|4.125018|4.778235|3.763324|0.107953|3.008096|2.846453|4.329317|2.345946|2.096237|0.057471|2.180759|2.563261|4.527270|1.816255|1.646191|1.491209|1.503126|12.204708|3.405906|3.189010|2.783201|2.598977|2.710789|3.080764|2.248444|4.544874|5.192678|4.685983|7.322978|13.128224|16.505099|17.618805|8.864443|0.174538|6.817061|5.765550|5.378649|12.867475|0.103176|0.102732|0.147614|0.080628|0.064076|0.061992|0.059986|0.055452|0.045518|0.038535|0.039177|0.089936|0.071803|0.068973|0.084634|0.500000| |3.902085|3.947349|4.708436|3.851608|0.107041|2.990785|2.789347|4.206479|2.289468|2.080432|0.058350|2.147934|2.548176|4.540436|1.793364|1.645729|1.479361|1.470255|11.795998|3.826285|3.646752|3.285081|3.110291|3.218936|3.556870|2.684920|5.306417|6.386088|5.492098|7.172795|12.843268|16.542924|17.606582|8.860708|0.213142|6.790443|4.772817|4.407650|10.185596|0.101075|0.091446|0.128473|0.077521|0.060976|0.061118|0.057756|0.055222|0.046149|0.038433|0.038150|0.099080|0.083997|0.081466|0.095147|0.301033|0.500000| |2.975443|2.801302|3.039337|2.595763|0.072776|2.190510|2.111515|3.166611|1.820015|1.664354|0.046286|1.703091|1.936778|3.443302|1.480248|1.373910|1.260099|1.260558|9.964127|2.541227|2.467964|2.314272|2.235318|2.288704|2.437021|2.039758|4.152872|4.898764|4.276372|3.901889|6.980609|8.528409|7.367183|8.654379|0.184337|17.571632|8.684857|5.772710|10.599229|0.078826|0.074178|0.097830|0.060926|0.049477|0.049229|0.046549|0.044262|0.038322|0.033015|0.033123|0.068252|0.061307|0.060213|0.066831|0.199263|0.209496|0.500000| |2.975148|2.693425|2.798850|2.373435|0.064725|2.049727|2.022595|3.083629|1.763381|1.603171|0.044833|1.608987|1.802901|3.159694|1.436370|1.343974|1.235369|1.230517|9.641367|2.349965|2.237694|2.133315|2.125987|2.221543|2.339758|1.967191|4.077498|4.771106|4.071574|3.392066|5.736092|7.625310|5.702188|8.764164|0.228220|17.573132|8.787574|6.655951|11.216982|0.081961|0.074120|0.097261|0.060375|0.047774|0.048488|0.043787|0.041812|0.037627|0.032502|0.032363|0.060550|0.056046|0.059867|0.065530|0.139854|0.154462|0.302990|0.500000| |3.037286|2.735885|2.841417|2.395263|0.067563|2.094195|2.064241|3.121598|1.806667|1.629060|0.044520|1.663118|1.857192|3.260438|1.464816|1.350154|1.250888|1.267483|10.074171|2.231849|2.125862|1.953863|1.881295|1.952611|2.123843|1.709240|3.550419|3.997295|3.611658|3.475700|6.068231|7.399779|5.488745|6.572297|0.136274|8.781376|17.559380|8.864131|12.408872|0.078252|0.079326|0.101719|0.061316|0.050233|0.048823|0.046309|0.042899|0.037206|0.032680|0.033522|0.059594|0.051674|0.051608|0.059538|0.175738|0.130134|0.219990|0.174602|0.500000| |2.686925|2.392442|2.433477|2.082027|0.057739|1.848968|1.842642|2.790463|1.636352|1.483286|0.040857|1.494867|1.648844|2.884428|1.346451|1.255014|1.167433|1.176539|9.231699|1.989760|1.897269|1.783382|1.750974|1.822346|1.943994|1.619939|3.396374|3.835279|3.412090|2.863929|4.917400|6.109617|4.290648|5.689887|0.132509|8.665519|17.582994|8.698421|10.366645|0.072036|0.070267|0.087703|0.055512|0.045239|0.044824|0.041365|0.038804|0.034760|0.030696|0.031190|0.052425|0.047276|0.048975|0.054815|0.121916|0.108003|0.191910|0.220020|0.301281|0.500000| |3.691274|3.035041|2.930575|2.393727|0.065485|2.160877|2.217087|3.475237|1.959753|1.722373|0.046800|1.716617|1.883106|3.219570|1.557760|1.433345|1.331404|1.353623|10.772352|2.186288|2.010491|1.839237|1.807519|1.931302|2.131492|1.635372|3.464035|3.786094|3.414379|3.345346|5.428681|7.299897|4.590543|5.949282|0.136445|5.722536|8.661718|17.614355|16.747669|0.095784|0.099741|0.126729|0.070426|0.054989|0.053818|0.047962|0.043789|0.039329|0.034723|0.035824|0.055413|0.047898|0.051800|0.061750|0.132520|0.104183|0.127589|0.135493|0.218302|0.193733|0.500000| |3.517969|2.896013|2.795382|2.298041|0.061813|2.063805|2.119304|3.335298|1.874796|1.659262|0.045733|1.636166|1.795137|3.070440|1.501182|1.396703|1.293379|1.300857|10.234895|2.170776|1.996523|1.861999|1.864699|2.003981|2.173577|1.705872|3.624763|4.012429|3.527296|3.177879|5.103875|7.153594|4.548886|6.822568|0.173749|6.826902|8.788529|17.498449|16.483902|0.096920|0.091499|0.118386|0.067614|0.051730|0.052154|0.045100|0.041988|0.038699|0.033921|0.034348|0.054110|0.048376|0.054505|0.063178|0.119300|0.107455|0.137776|0.183768|0.174021|0.216763|0.300587|0.500000| 2085.050954 -12930.016103 4994.462274 -244.862473 -6095.365348 4008.029327 -2087.336021 2.001096 40E04A0000000000 4579381B1C536347 44F7E958485E3BFF 4288694F5BB8FFFB B49A22391F5F0BF4 44B1B2FA2B3FF53B