Version2.2 2021-02-05T20:49:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 25-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c2c1N[C@H]([C@@H]3[C@@H]2C=CC3)c4c5ccccc5cc6c4cccc6)[N+](=O)[O-] C06266815 RHF 6-31G(d) (6D,7F) Cc1ccc(c2c1N[C@H]([C@@H]3[C@@H]2C=CC3)c4c5ccccc5cc6c4cccc6)[N+](=O)[O-] C01[X(C27H22N2O2)] 153 C1 509 Cc1ccc(c2c1N[C@H]([C@@H]1[C@@H]2C=CC1)c1c2ccccc2cc2c1cccc2)[N+](=O)[O-] Cc1ccc(c2c1N[C@H]([C@@H]1[C@@H]2C=CC1)c1c2ccccc2cc2c1cccc2)[N+](=O)[O-] Cc1ccc(c2[C@H]3C=CC[C@@H]3[C@@H](Nc12)c4c5ccccc5cc6ccccc46)[N+]([O-])=O InChIKey=HCYIVZMKLCIMFT-BCQCSXDESA-N InChI=1S/C27H22N2O2/c1-16-13-14-23(29(30)31)25-21-11-6-12-22(21)27(28-26(16)25)24-19-9-4-2-7-17(19)15-18-8-3-5-10-20(18)24/h2-11,13-15,21-22,27-28H,12H2,1H3/t21-,22-,27+/m0/s1 InChI=1/C27H22N2O2/c1-16-13-14-23(29(30)31)25-21-11-6-12-22(21)27(28-26(16)25)24-19-9-4-2-7-17(19)15-18-8-3-5-10-20(18)24/h2-11,13-15,21-22,27-28H,12H2,1H3/t21-,22-,27+/m0/s1 Cc1ccc(c2c1N[C@H]([C@@H]3[C@@H]2C=CC3)c4c5ccccc5cc6c4cccc6)[N+](=O)[O-] C01[X(C27H22N2O2)] 153 C01 509 Cc1ccc(c2c1N[C@H]([C@@H]1[C@@H]2C=CC1)c1c2ccccc2cc2c1cccc2)[N+](=O)[O-] C[C]1[CH][CH][C]([C]2[C]1N[C@H]([C@@H]1[C@@H]2C=CC1)[C]1[C]2[CH]=[CH][CH]=[CH][C]2[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)[N]([O])[O] C[C]1[CH][CH][C]([C]2[C]1N[C@@H]([C]3[C]4C=CC=C[C]4[CH][C]5C=CC=C[C]35)[C@H]6CC=C[C@H]26)N([O])[O] InChIKey=HCYIVZMKLCIMFT-BCQCSXDESA-N InChI=1S/C27H22N2O2/c1-16-13-14-23(29(30)31)25-21-11-6-12-22(21)27(28-26(16)25)24-19-9-4-2-7-17(19)15-18-8-3-5-10-20(18)24/h2-11,13-15,21-22,27-28H,12H2,1H3/t21-,22-,27+/m0/s1 InChI=1/C27H22N2O2/c1-16-13-14-23(29(30)31)25-21-11-6-12-22(21)27(28-26(16)25)24-19-9-4-2-7-17(19)15-18-8-3-5-10-20(18)24/h2-11,13-15,21-22,27-28H,12H2,1H3/t21-,22-,27+/m0/s1 2991.8049670324 -1293.7317681 1-A 11926.7600 107 402 509 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43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 6 7 6 1 6 1 6 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 8 8 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 14.00307 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 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 7202.0227 17169.2362 18517.5806 0.99991 0.00769 0.01125 -0.00781 0.99991 0.01049 -0.01116 -0.01058 0.99988 1 0.01203 0.00504 0.00468 0.25059 0.10511 0.09746 34.65 50.15 60.06 96.70 117.78 139.10 161.34 180.31 194.69 220.81 269.78 277.52 298.28 316.89 357.66 377.23 409.43 437.31 460.22 475.09 498.23 524.86 563.82 577.39 608.35 631.43 638.43 642.74 684.43 694.98 768.13 773.83 785.74 812.66 826.96 842.32 873.68 903.17 922.49 966.72 1000.08 1007.40 1020.48 1053.09 1072.61 1106.68 1154.81 1177.94 1183.50 1191.75 1211.05 1224.87 1233.14 1262.72 1274.25 1292.42 1309.67 1329.92 1356.00 1369.70 1375.58 1386.20 1428.30 1446.23 1468.74 1483.66 1516.84 1536.34 1552.78 1562.46 1573.31 1578.73 1586.24 1589.10 1604.53 1613.94 1621.31 1624.16 1671.02 1679.41 1698.94 1709.87 1744.56 1764.02 1790.18 1792.29 1816.55 1852.25 1866.02 1878.53 1885.65 1889.50 1930.70 1932.71 1955.68 1960.43 1970.91 2004.66 2027.14 2029.18 2065.16 2096.01 2115.24 2126.82 2156.75 2189.63 2207.83 2215.50 2221.32 2231.03 2254.38 2260.91 2282.32 2313.09 2324.84 2341.88 2354.27 2363.09 2373.42 2384.12 2400.61 2444.39 2466.35 2538.92 2561.83 2569.12 2581.07 2646.38 2653.60 2658.66 2659.79 4590.72 4592.17 4625.23 4625.63 4660.67 4682.71 4728.34 4736.60 4824.89 4829.61 4835.73 4844.80 4847.70 4854.95 4865.74 4872.61 4873.46 4926.44 4939.91 4961.06 5062.06 5621.55 0.461035 0.483273 0.484217 0.409391 -1293.270733 -1293.248495 -1293.247551 -1293.322378 2.509710D-04 MUNgauss RevisionA2.1 retrievium 05-Feb-2021 DUDE Cc1ccc(c2c1N[C@H]([C@@H]3[C@@H]2C=CC3)c4c5ccccc5cc6c4cccc6)[N+](=O)[O-] C06266815 RHF 6-31G(d) (6D,10F) C1 406.168128 |X|Y|Z| 87.523026 49.943467 42.096440 56.878586 27 6 7 26 1 |36.858105| |12.609795|36.858105| |7.603938|13.785715|36.858105| |5.029143|7.902094|13.795852|36.858105| |4.473818|6.933141|8.063142|13.832683|36.858105| |4.969582|7.789203|6.803834|7.803938|13.726083|36.858105| |7.506409|13.537316|7.917424|6.823655|8.008790|13.534836|36.858105| |6.687146|7.928153|5.202640|4.562395|5.207525|7.853932|13.747716|53.358707| |4.488791|5.062614|3.869226|3.665446|4.351613|6.354347|7.519353|17.772829|36.858105| |4.330424|4.564703|3.532372|3.282865|3.734566|5.049405|6.063372|12.811733|17.672755|0.500000| |3.828399|4.662013|3.862710|3.949805|5.074012|7.693067|6.963645|10.802754|12.442314|0.251300|36.858105| |4.001122|4.899176|4.092500|4.148512|5.181235|7.412702|6.967827|9.836541|9.090142|0.234842|17.517823|0.500000| |3.795181|5.012425|4.413616|4.919530|7.310385|12.526559|7.661683|9.287488|7.417410|0.154310|12.371350|0.251742|36.858105| |3.538511|4.494172|3.974979|4.362921|6.101882|8.964154|6.482333|8.502852|6.818801|0.138947|8.779009|0.175599|17.524950|0.500000| |2.999878|3.771214|3.576446|4.148600|5.856776|7.125642|4.953428|6.135570|5.056306|0.118895|8.115316|0.200178|12.505682|0.249969|36.858105| |2.704257|3.230303|2.997384|3.306366|4.267316|5.172393|4.134536|5.574548|5.018200|0.123634|8.151973|0.199302|8.148523|0.187190|14.432755|36.858105| |2.930592|3.398463|2.990271|3.127426|3.895883|5.067277|4.483292|6.722884|7.112806|0.175234|12.423739|0.251134|7.849598|0.188203|8.090745|12.600734|36.858105| |3.646954|3.896276|3.137775|3.008869|3.493973|4.659286|5.145297|10.245887|12.351679|0.251697|7.247940|0.152272|5.573465|0.168095|4.190360|4.297646|5.960634|36.858105| |3.020824|3.114884|2.594598|2.497399|2.832946|3.565855|3.842941|6.982833|7.568741|0.209160|5.544033|0.126894|4.220225|0.122627|3.534767|3.853304|5.420094|13.458895|36.858105| |2.847351|2.910303|2.452203|2.360277|2.650359|3.275365|3.511652|6.139420|6.520631|0.217463|5.301947|0.131393|3.829877|0.104622|3.380963|3.839650|5.520234|7.537668|13.174863|36.858105| |2.407546|2.425408|2.095790|2.025651|2.237969|2.665239|2.816498|4.672953|4.461517|0.142524|3.922359|0.101124|3.050292|0.083913|2.815253|3.207915|4.262102|5.073046|7.785084|14.120972|36.858105| |2.163867|2.167555|1.895519|1.837770|2.017371|2.362701|2.478896|4.042421|3.680804|0.110420|3.251568|0.082714|2.681017|0.075923|2.486999|2.782297|3.517400|4.457653|6.664052|7.875121|13.351571|36.858105| |2.221636|2.231885|1.945999|1.887982|2.080165|2.446445|2.566919|4.219329|3.811133|0.108834|3.286738|0.081266|2.784194|0.081249|2.533345|2.779231|3.482901|5.042631|7.668786|6.849197|7.969632|14.164779|36.858105| |2.574439|2.616379|2.239208|2.167354|2.420567|2.924365|3.095001|5.279654|4.952681|0.134581|4.024457|0.095367|3.379813|0.101165|2.947283|3.182086|4.108696|7.729960|13.351711|7.832996|6.836954|7.858173|13.271491|36.858105| |2.523162|2.572588|2.222502|2.158872|2.403717|2.866021|3.010545|5.007079|4.367056|0.112230|3.615818|0.085336|3.260202|0.101577|2.817078|2.938977|3.592300|6.748610|7.844211|5.134238|4.569105|5.186068|7.804833|13.773024|36.858105| |2.837330|2.944134|2.522195|2.451848|2.755338|3.329247|3.502345|5.835018|4.874859|0.116998|3.966359|0.091528|3.757584|0.122644|3.107562|3.116576|3.730202|7.752938|6.787342|4.483770|3.780622|3.941314|5.124456|7.903631|13.786637|36.858105| |3.481920|3.728779|3.075269|2.971743|3.425427|4.399804|4.737355|8.475561|7.291820|0.156377|5.388858|0.118135|5.042789|0.168864|3.821939|3.733675|4.616229|13.500508|7.818979|5.022922|3.901822|3.743850|4.476698|6.755399|7.813402|13.307121|36.858105| |3.849192|4.306718|3.579029|3.482685|4.039522|5.148694|5.465683|8.762560|6.133156|0.130305|5.005796|0.112974|5.445354|0.193780|3.952247|3.593508|4.084561|7.527661|5.016516|3.769649|3.056028|2.919743|3.344750|4.470980|5.126639|7.822700|13.178913|36.858105| |3.295108|3.595912|3.160585|3.113308|3.489924|4.072389|4.181839|6.166718|4.276978|0.098050|3.750247|0.088645|4.177362|0.144602|3.301590|3.006963|3.262013|5.074242|3.903943|3.058644|2.601471|2.564633|2.959543|3.777322|4.571271|6.838105|7.790750|14.130161|36.858105| |2.729817|2.872503|2.564441|2.525136|2.782993|3.173565|3.252542|4.884752|3.577018|0.085655|3.155261|0.075559|3.348558|0.111915|2.804125|2.653346|2.897998|4.460877|3.750172|2.923869|2.565768|2.626440|3.124966|3.941875|5.194134|7.858719|6.660087|7.868649|13.342757|36.858105| |2.588810|2.681439|2.362816|2.313474|2.559731|2.970663|3.073725|4.812516|3.734511|0.090976|3.220590|0.076525|3.238760|0.106340|2.747298|2.692203|3.042516|5.048570|4.489175|3.351181|2.961470|3.125145|3.908392|5.127792|7.823711|13.257263|7.653646|6.840675|7.969763|14.177796|36.858105| |3.337249|4.535608|5.197801|7.948661|13.050118|7.699753|5.106131|5.305009|3.558817|0.086168|4.287784|0.118654|6.229972|0.154361|6.159041|4.329585|3.646643|3.031238|2.536494|2.383492|2.053729|1.874821|1.934224|2.220558|2.222041|2.522100|3.023510|3.509340|3.171472|2.600865|2.388413|53.358707| |2.986907|3.893573|4.619017|6.883809|8.367639|5.544048|4.129828|4.442441|3.020334|0.075613|3.595622|0.103135|4.719992|0.116731|5.029361|3.800171|3.179634|2.592903|2.234258|2.143074|1.877137|1.715096|1.751347|1.974778|1.962333|2.184294|2.556366|2.881793|2.649088|2.238019|2.078069|21.729045|73.516695| 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|2.767609|3.478180|3.469610|4.211993|5.928439|6.165840|4.304016|5.148358|4.006215|0.096842|5.643537|0.148749|8.253136|0.191614|17.802997|8.997317|5.631349|3.446814|2.966244|2.842303|2.435139|2.190839|2.234937|2.556822|2.487461|2.743391|3.270870|3.480634|3.037701|2.597753|2.502984|10.030880|10.944349|14.193033|0.072722|0.074529|0.069603|0.081456|0.106395|0.088058|0.500000| |2.359237|2.756508|2.611782|2.881901|3.581982|4.072349|3.369903|4.539361|3.968250|0.101864|5.665121|0.148247|5.641702|0.139244|8.964442|17.720823|8.349837|3.558546|3.343105|3.408063|2.974805|2.616161|2.582928|2.864794|2.650114|2.750747|3.161031|3.033667|2.625627|2.374777|2.420298|5.133609|6.154810|6.983209|0.062849|0.066253|0.059143|0.063539|0.073297|0.080034|0.208544|0.500000| |2.754981|3.096280|2.733538|2.809628|3.363827|4.192656|3.909618|5.926905|6.110771|0.171772|8.681588|0.223301|5.657516|0.137060|5.939594|8.739429|17.561649|5.171137|5.206140|6.041881|4.783508|3.749918|3.528331|3.965167|3.340372|3.326719|3.951284|3.447760|2.822125|2.565882|2.726726|4.277873|5.036471|5.589917|0.073808|0.080700|0.067024|0.066444|0.069175|0.104906|0.126534|0.202194|0.500000| |2.726069|3.093564|2.724509|2.828803|3.464591|4.409640|4.002021|6.185045|6.552968|0.157896|8.687354|0.174775|6.567794|0.183988|6.453769|8.845932|17.528870|6.665933|6.323578|5.942113|4.608218|3.938367|4.030600|4.890688|4.254695|4.353610|5.253618|4.389631|3.517768|3.202042|3.456993|4.486144|5.092836|6.203408|0.075310|0.077278|0.065997|0.065809|0.069473|0.106629|0.134888|0.191705|0.302503|0.500000| |3.066861|3.167838|2.650302|2.546064|2.868848|3.586119|3.865252|6.739507|7.380755|0.284377|6.231157|0.163234|4.176983|0.108663|3.690426|4.230773|6.277823|6.818353|8.689171|17.811677|9.201351|5.651495|4.949028|5.576422|4.137891|3.867202|4.546735|3.621969|2.915490|2.710833|2.999138|3.466175|4.085314|4.482946|0.084669|0.093958|0.073126|0.065725|0.062257|0.131145|0.085009|0.102799|0.205262|0.168490|0.500000| |2.278043|2.288312|1.998656|1.934138|2.120114|2.487750|2.616323|4.229186|3.908493|0.127066|3.585838|0.096196|2.809567|0.075808|2.654830|3.043483|3.926627|4.119851|5.573967|9.075486|17.713967|8.794664|5.676514|4.933052|3.632296|3.127044|3.259937|2.666452|2.298453|2.251891|2.541448|2.659716|3.214122|3.475799|0.063636|0.068855|0.056528|0.051069|0.048718|0.085600|0.064388|0.079880|0.127531|0.112917|0.223358|0.500000| |1.946328|1.940932|1.719048|1.670318|1.817826|2.092749|2.182915|3.477891|3.064755|0.091672|2.780880|0.072103|2.345352|0.066116|2.215192|2.470722|3.017376|3.561822|4.843230|5.633991|8.770615|17.722409|9.026950|5.591454|4.187589|3.289728|3.103244|2.513287|2.255654|2.325531|2.727840|2.319217|2.797839|3.091702|0.055760|0.057229|0.048914|0.044357|0.042532|0.070824|0.054970|0.065700|0.089982|0.092153|0.124907|0.212749|0.500000| |2.023776|2.026230|1.788554|1.740009|1.902946|2.200598|2.294138|3.686570|3.202449|0.089993|2.820264|0.070352|2.473398|0.072774|2.275066|2.466294|2.977139|4.122172|5.536352|4.939203|5.637398|9.034845|17.709122|8.822076|7.211647|4.737524|3.927084|3.049222|2.798788|3.050607|3.858116|2.431959|2.889503|3.304936|0.059456|0.058047|0.050620|0.045982|0.044193|0.074660|0.056627|0.064459|0.082955|0.094947|0.107447|0.124193|0.216091|0.500000| |2.237486|2.264137|1.990528|1.939830|2.135091|2.483454|2.586181|4.163747|3.503156|0.091813|3.015365|0.072883|2.781417|0.085945|2.469620|2.574097|3.043753|4.886072|5.596850|4.177881|3.985019|4.778579|7.201033|8.950574|17.703744|8.956749|5.583824|4.175989|3.990702|4.792469|7.230306|2.723220|3.174816|3.773951|0.067378|0.062339|0.055586|0.050826|0.049010|0.083297|0.061687|0.065794|0.079795|0.098605|0.095800|0.090665|0.113069|0.221517|0.500000| |4.582210|5.527748|4.445874|4.316247|5.149617|7.000872|7.582958|11.283291|6.828197|0.139685|5.723847|0.130160|6.740288|0.234974|4.477148|3.871817|4.300518|6.829409|4.547692|3.626560|2.916763|2.710780|2.998240|3.864228|4.140555|5.585814|8.737970|17.908762|9.191205|5.649215|4.951275|5.726238|5.951852|7.931758|0.139683|0.114021|0.104569|0.102280|0.098982|0.182777|0.108969|0.088942|0.099652|0.121569|0.100944|0.072047|0.065327|0.075419|0.095896|0.500000| 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