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15.99491 12.00000 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 1.00783 1.00783 1.00783 11913.4845 15921.6057 22737.3576 0.99952 -0.03079 -0.00163 0.03079 0.99952 -0.00367 0.00174 0.00362 0.99999 1 0.00727 0.00544 0.00381 0.15149 0.11335 0.07937 25.73 30.82 42.33 57.38 62.16 77.29 93.16 95.66 113.50 139.24 142.99 170.82 174.49 184.13 205.91 211.52 220.65 239.63 256.10 296.07 318.85 335.05 357.33 374.95 376.62 389.74 412.96 427.92 444.86 467.99 496.54 531.01 538.79 552.46 573.95 604.42 628.01 645.44 658.30 687.39 758.16 797.73 813.39 831.23 846.15 866.55 890.06 923.05 941.98 949.31 976.77 987.42 1011.57 1042.83 1060.62 1066.81 1083.76 1084.72 1129.15 1169.69 1174.57 1226.67 1239.59 1250.25 1267.12 1270.74 1304.92 1318.95 1343.73 1400.15 1405.86 1445.45 1448.01 1479.31 1509.78 1521.83 1545.47 1587.97 1598.39 1650.86 1668.93 1691.31 1702.74 1705.06 1742.32 1754.87 1779.68 1801.36 1828.91 1836.28 1857.27 1861.23 1862.37 1865.21 1879.96 1904.71 1906.74 1922.86 1924.41 1935.58 1947.58 1958.79 1994.30 1994.84 2021.32 2042.45 2076.77 2105.02 2135.41 2180.14 2225.23 2230.94 2247.86 2264.41 2287.20 2306.69 2336.28 2339.98 2351.12 2353.72 2366.49 2368.93 2375.63 2377.07 2380.41 2385.28 2389.69 2400.53 2422.84 2451.46 2562.91 2564.42 2582.97 2595.89 2600.67 2647.38 2712.02 2767.91 3692.42 4611.35 4632.04 4635.83 4657.17 4699.51 4734.08 4734.49 4737.09 4743.66 4769.47 4770.08 4779.18 4783.20 4797.78 4828.22 4838.44 4899.73 4926.58 4935.01 4958.58 5015.76 5483.37 5647.87 0.474987 0.504148 0.505093 0.412611 -1534.198649 -1534.169488 -1534.168544 -1534.261025 3.101828D-04 MUNgauss RevisionA2.0 retrievium 13-Dec-2020 DUDE Cc1cc2c(c(=O)n1Cc3ccco3)[C@@H](C(=C(O2)N)C#N)c4ccc(c(c4OC)OC)OC C01265656 RHF 6-31G(d) (6D,10F) C1 449.158686 |X|Y|Z| 71.845180 85.853110 39.852590 62.642643 22 6 7 8 19 1 2 |36.858105| |12.659668|36.858105| |7.693275|14.184496|36.858105| |5.037337|7.990337|13.355453|36.858105| |4.423001|6.797624|7.839862|14.232610|36.858105| |5.017427|7.816712|6.777314|7.929428|13.080295|36.858105| |4.015545|5.409626|4.748659|5.428118|8.152243|15.846417|73.516695| |7.671292|13.836631|8.074697|6.988570|7.831389|13.600066|14.969623|53.358707| |6.623189|7.674790|5.134436|4.546354|5.071742|7.849307|12.715911|17.689773|36.858105| |5.662185|5.883155|4.302049|3.837837|4.167691|5.712027|9.727685|10.458281|12.728709|36.858105| |4.974541|4.574480|3.531523|3.113482|3.252982|4.088230|7.048020|7.053424|7.332648|14.187240|36.858105| |3.900009|3.749765|3.093811|2.820940|2.957129|3.560355|6.254620|5.653423|5.137213|8.566870|13.221526|36.858105| |3.803012|3.957422|3.325737|3.137180|3.383639|4.108266|7.306912|6.210907|5.335166|8.787282|8.609190|14.235089|36.858105| |4.533789|5.090166|4.078035|3.869737|4.341414|5.755205|10.161326|8.889844|7.848731|14.190567|8.649839|8.632173|14.173573|73.516695| 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|2.404408|2.929771|2.966615|3.624395|4.761204|4.606447|9.797474|4.702296|3.118236|2.846485|2.388001|2.315195|2.669809|5.569437|6.643447|0.225465|4.878326|3.670710|5.873894|4.113925|4.820789|5.936305|7.995086|5.256956|4.614245|5.227996|8.050005|14.055717|73.516695| |2.075526|2.465087|2.534892|3.048627|3.741221|3.515476|7.056094|3.805833|2.552655|2.351872|2.029055|1.976952|2.234139|4.520859|5.072565|0.166781|4.357718|3.335707|5.184407|3.913519|4.845763|6.541437|5.660153|4.205903|3.862446|4.404805|6.265349|8.080036|23.940028|36.858105| |2.009261|2.335643|2.333205|2.684880|3.219513|3.221855|6.541320|3.633589|2.539751|2.516924|2.197921|2.250477|2.639591|5.149633|3.867873|0.109578|3.239670|2.699851|4.465984|3.214784|3.262068|4.259517|5.208993|4.636292|5.235459|8.002404|14.024636|8.013876|12.416636|6.274181|73.516695| |2.018917|2.315512|2.251239|2.521404|3.018147|3.188788|6.692259|3.667065|2.662138|2.677456|2.348951|2.422017|2.847116|5.505138|3.421878|0.098436|2.824344|2.412962|4.104850|2.874955|2.766748|3.584637|4.327780|3.907614|4.322691|5.974945|8.169032|6.015913|10.269746|4.942955|24.039775|36.858105| |2.008511|2.301088|2.324081|2.618632|2.977963|2.916784|5.511877|3.452029|2.395082|2.500032|2.229867|2.383787|2.861085|5.311191|3.354413|0.087145|2.955277|2.611823|4.431781|3.175349|2.878050|3.705951|4.589405|5.205954|7.867984|14.136692|8.193841|5.280557|7.219836|3.651148|12.740721|5.832094|73.516695| |1.927551|2.171924|2.205085|2.436600|2.674738|2.602572|4.776563|3.179585|2.209934|2.347246|2.136491|2.322304|2.764852|4.970036|2.911653|0.074597|2.655617|2.431106|4.182410|3.017232|2.572176|3.322521|3.778473|4.524780|6.739054|8.034701|5.264596|3.983966|5.674132|2.926770|8.357421|4.153394|24.236292|36.858105| |17.624684|8.970785|7.461615|4.791349|3.982127|4.178927|6.039120|7.698762|4.834287|4.383345|4.040083|3.368147|3.291755|6.677298|3.035288|0.078020|2.843695|3.141129|7.121873|3.789355|2.349024|2.808126|2.700308|2.736089|2.390376|2.127016|2.106858|2.330652|3.932762|1.940972|3.324058|1.859248|3.370567|1.839798|0.500000| |17.553703|8.865985|6.024276|4.347802|3.973787|4.600939|6.826574|9.189950|6.534852|5.203994|4.709878|3.597062|3.425308|7.180322|3.033724|0.081081|2.735329|2.884645|6.231226|3.426332|2.284881|2.746227|2.675286|2.606885|2.288528|2.094255|2.126657|2.371342|4.109875|2.010723|3.401862|1.937243|3.322633|1.782455|0.302049|0.500000| |17.603511|8.844095|5.916614|4.295898|3.955684|4.607161|6.838230|9.308417|6.833165|6.850129|6.413669|4.827941|4.512036|9.310262|3.024287|0.078450|2.692016|2.832134|6.141834|3.359259|2.242078|2.691983|2.800154|2.845695|2.536245|2.281990|2.255395|2.461222|4.129417|2.000328|3.568379|2.039422|3.633644|1.976270|0.301396|0.301505|0.500000| |7.055152|9.021474|17.790788|8.798286|5.637382|4.908303|6.664014|7.758678|4.149410|3.650252|3.157374|2.809178|2.954301|6.148789|4.077617|0.099193|4.048269|4.930333|13.391700|5.718686|3.137667|3.616500|3.404125|3.460650|2.850277|2.449905|2.425509|2.769562|4.591925|2.265984|3.722600|2.014879|3.771248|2.044639|0.227909|0.155392|0.151583|0.500000| |7.376971|7.110385|4.781479|4.050339|4.264296|5.872291|9.513621|12.366706|17.647935|9.026919|6.911837|4.645933|4.454031|10.230777|3.302867|0.091133|2.773018|2.745318|5.627234|3.182981|2.335579|2.812933|3.001230|2.838379|2.519696|2.371283|2.462377|2.749136|4.831100|2.288664|3.969592|2.332703|3.749612|1.967028|0.145070|0.234722|0.206325|0.112189|0.500000| |4.913045|5.771178|4.338892|4.151188|4.922139|7.855844|15.590861|12.670224|17.692255|8.989745|5.932226|4.530339|4.828221|12.221090|3.926176|0.111794|3.080675|2.895560|5.705876|3.282771|2.598151|3.116024|3.647081|3.301925|2.920955|2.819006|3.025879|3.439157|6.137872|2.781788|4.868643|2.924741|4.383501|2.231679|0.107280|0.139374|0.137042|0.098841|0.303090|0.500000| |4.947438|4.231908|3.288810|2.856769|2.928970|3.598031|6.176243|6.226967|6.350132|8.819570|17.787304|8.437735|5.857540|10.465862|2.449429|0.066235|2.130390|2.126161|4.265376|2.558314|1.855574|2.284689|2.397964|2.398395|2.260099|2.143948|2.142407|2.253755|3.855905|1.870911|3.518966|2.106790|3.528975|1.907854|0.112661|0.137967|0.176282|0.083479|0.192298|0.145731|0.500000| |3.351973|3.159787|2.686517|2.460201|2.546238|2.968853|5.231122|4.609935|4.031742|5.839270|8.432928|17.802742|8.828881|10.452745|2.233627|0.059395|1.957658|1.938445|3.800864|2.361452|1.734481|2.156576|2.321195|2.425423|2.412779|2.302680|2.212299|2.217155|3.676460|1.795178|3.652054|2.209851|3.918841|2.179637|0.083057|0.087062|0.113259|0.069267|0.105578|0.101423|0.192819|0.500000| |3.254831|3.452793|3.038319|2.952981|3.197117|3.722431|6.703149|5.313937|4.275159|6.043709|5.819020|8.615131|17.840270|16.513436|2.857913|0.074208|2.416899|2.332805|4.510335|2.778914|2.119738|2.607276|3.178958|3.459283|3.581069|3.388221|3.125329|3.034162|4.775124|2.258244|4.983036|3.027466|5.702835|3.150882|0.080640|0.081522|0.103745|0.075775|0.100733|0.111653|0.123116|0.195005|0.500000| |2.411296|2.869701|3.503367|4.423261|4.041202|3.094148|4.949980|3.736531|2.275767|2.080509|1.839307|1.759528|1.917095|3.822165|4.593080|0.113119|7.227209|9.446739|10.849204|26.024537|7.610710|8.894584|3.841175|3.700191|3.037156|2.675547|2.725574|3.182521|5.353993|2.961710|4.187911|2.086331|4.066875|2.163354|0.067933|0.062772|0.061292|0.096324|0.059448|0.062016|0.048260|0.044873|0.052731|0.500000| |2.789516|3.308246|4.277336|5.190791|4.216738|3.227586|4.969023|4.075010|2.434370|2.212784|1.962598|1.856179|1.999653|3.994456|4.225168|0.102751|5.904640|9.510154|14.452878|26.027131|5.093174|5.861976|3.465831|3.437005|2.818087|2.445321|2.452527|2.834290|4.749845|2.537766|3.775092|1.930214|3.748843|2.022781|0.080858|0.071792|0.069454|0.124780|0.064413|0.064753|0.051822|0.047269|0.054329|0.314964|0.500000| |3.156476|4.030933|4.609034|6.038246|6.559495|5.037721|7.889476|5.673880|3.345503|3.280766|2.752343|2.753014|3.284828|6.772045|6.993860|0.141241|6.288028|5.879654|10.388024|6.235152|4.825010|5.321758|8.955316|17.710598|8.987082|5.671110|4.978963|5.672779|7.521546|3.528814|6.532398|3.218356|7.471347|3.927355|0.084058|0.077106|0.085203|0.112261|0.080294|0.089476|0.067790|0.067854|0.094041|0.112764|0.109419|0.500000| |2.446580|2.872649|3.022502|3.467650|3.779534|3.460205|6.004429|4.138216|2.708886|2.839173|2.494398|2.652072|3.226703|6.106087|4.085123|0.096643|3.709464|3.433503|5.970533|4.113978|3.366252|4.114595|5.631391|8.952540|17.765638|8.880704|5.636076|4.954014|6.512054|3.187802|7.492437|3.642241|12.484146|7.467507|0.065117|0.061115|0.068913|0.076829|0.065808|0.073985|0.061134|0.067182|0.099691|0.079331|0.075110|0.218352|0.500000| |2.015430|2.369446|2.411452|2.848878|3.455422|3.333111|6.757779|3.664904|2.495196|2.268182|1.967513|1.897044|2.113578|4.273078|4.449413|0.152278|3.879760|3.055780|4.818304|3.624714|4.267973|5.834263|4.563633|3.504300|3.215526|3.584254|4.788035|5.893665|16.904061|17.628402|8.867543|4.352930|5.477642|2.537337|0.052247|0.054954|0.053753|0.060076|0.062893|0.076436|0.050865|0.047965|0.058707|0.076305|0.066349|0.084550|0.075785|0.500000| |2.062186|2.458149|2.591243|3.175223|3.815283|3.401506|6.517921|3.706435|2.433819|2.237160|1.937577|1.884962|2.119988|4.276599|5.399023|0.172136|5.057112|3.748249|5.585897|4.435780|6.233007|8.848091|5.775980|4.333003|3.869052|4.201635|5.530113|7.192658|16.406974|17.590789|9.146797|4.035739|6.148831|2.849466|0.054154|0.055241|0.054772|0.064886|0.061072|0.072282|0.049823|0.047679|0.059483|0.095428|0.078376|0.102835|0.089463|0.299725|0.500000| |1.912876|2.235866|2.284793|2.690805|3.220990|3.079438|6.155263|3.426514|2.340627|2.207549|1.929233|1.907874|2.159867|4.287600|4.152814|0.128069|3.661440|2.918759|4.603704|3.505096|4.050703|5.604650|4.893405|3.920761|3.838631|4.638697|6.697067|7.099036|16.403214|17.638560|13.857895|5.661873|7.120961|3.137695|0.049862|0.051378|0.051764|0.057297|0.058459|0.070481|0.049363|0.048495|0.061445|0.073723|0.063609|0.090921|0.088748|0.299466|0.298953|0.500000| |1.824816|2.062102|2.008197|2.226296|2.612576|2.743440|5.670897|3.221241|2.360191|2.366936|2.115561|2.177354|2.501594|4.755170|2.941444|0.085522|2.505652|2.163941|3.669816|2.620394|2.503700|3.308827|3.554173|3.238974|3.546006|4.668973|5.911646|4.705340|8.546399|4.511820|16.880615|17.621823|8.577514|3.645660|0.046948|0.049033|0.051144|0.050459|0.058458|0.071905|0.053396|0.055911|0.073446|0.053249|0.049146|0.076249|0.085803|0.114984|0.102862|0.149009|0.500000| 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