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1909.61 1915.01 1948.98 1955.67 1979.84 2015.36 2037.55 2050.11 2051.51 2072.72 2096.73 2100.94 2140.20 2155.32 2162.02 2181.99 2193.40 2215.58 2222.85 2233.29 2234.06 2238.15 2248.57 2258.14 2267.03 2280.42 2281.81 2286.74 2328.25 2343.86 2351.63 2358.72 2361.30 2362.43 2367.61 2371.02 2379.30 2386.78 2388.07 2392.49 2399.59 2414.00 2455.56 2534.56 2585.11 2659.36 2828.45 4547.84 4564.43 4590.96 4604.02 4604.70 4618.01 4618.70 4626.70 4630.18 4635.50 4644.77 4706.19 4712.13 4713.61 4714.96 4731.95 4736.07 4741.54 4745.24 4754.15 4768.63 4772.12 4775.25 4800.06 4814.84 5436.64 5501.43 5619.60 0.510190 0.535844 0.536789 0.453411 -1633.276971 -1633.251317 -1633.250373 -1633.333750 2.796478D-04 MUNgauss RevisionA2.0 retrievium 08-Aug-2020 DUDE CCOC(=O)c1c(c2c3c(c([nH+]c2s1)N4CCOCC4)CO[C@H](C3)C(C)C)N C13152784 RHF 6-31G(d) (6D,10F) C1 406.180053 |X|Y|Z| 71.781839 98.758369 20.709890 52.754004 19 6 7 8 16 14 2 2 1 |36.858105| |12.599064|36.858105| |8.010287|13.232718|73.516695| 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|1.805382|1.999921|4.106307|2.631895|4.543289|3.166004|3.927663|4.766123|6.807842|6.483783|4.585277|5.241464|0.090334|3.885590|21.262178|5.272331|3.318483|2.915670|4.651468|2.844387|3.203835|7.621487|16.631948|17.480045|0.500000| |2.081263|2.371945|4.993571|3.356673|5.822595|4.230394|5.967739|7.447849|12.591536|7.606365|5.027859|6.103544|0.100837|5.014086|26.239832|5.253937|3.411775|2.818641|4.460227|2.653642|3.114652|6.574261|14.284307|12.477664|0.247983|36.858105| |1.641789|1.829816|3.667995|2.362174|4.222732|2.721128|3.359028|3.729657|4.886089|4.444249|3.361249|4.002910|0.071045|3.037359|17.600900|4.018209|2.752278|2.462622|3.881459|2.271259|2.478548|5.214287|14.116530|12.428031|0.247638|7.408192|36.858105| |1.478040|1.622502|3.214170|2.024726|3.598895|2.295919|2.718546|3.017376|3.790916|3.737342|2.978734|3.522544|0.063931|2.591997|15.316288|3.738168|2.577969|2.401010|3.804533|2.228189|2.355282|4.647761|11.398912|7.584645|0.200840|4.890115|12.431077|36.858105| |1.583275|1.764462|3.506175|2.252573|4.063712|2.555627|3.121799|3.387703|4.264688|3.904058|3.045766|3.671984|0.065884|2.791025|16.456495|3.688150|2.638823|2.357166|3.673966|2.095820|2.270446|4.459986|11.657649|7.435795|0.152186|6.031177|12.427860|7.559464|36.858105| |2.882747|3.597541|7.920711|6.358103|11.988985|7.894609|13.960112|7.627653|6.015414|4.193647|3.640971|5.364654|0.093609|5.243888|34.337290|3.923731|2.585790|2.171514|3.612641|2.150461|2.547628|3.393876|6.285667|4.208138|0.109327|6.222766|3.652288|2.869659|3.437968|53.358707| |17.570393|8.926779|10.191185|4.273971|7.057670|3.384142|2.758258|2.406409|2.043102|1.872189|1.943461|3.040463|0.062687|2.540529|23.193528|2.393675|1.636903|1.468259|2.626231|1.553567|1.764962|1.632086|2.802224|1.656133|0.045961|1.887811|1.523639|1.379808|1.475866|3.492797|0.500000| |17.578649|8.851973|12.836048|4.898611|7.412125|4.009886|3.135999|2.768610|2.297324|2.115082|2.239493|3.598113|0.075216|3.029908|29.341845|2.740792|1.875093|1.658367|2.969811|1.752536|2.023255|1.809404|3.066469|1.791694|0.049467|2.064078|1.622106|1.460354|1.575069|3.798940|0.301011|0.500000| |17.578931|8.852558|12.835711|4.903642|7.421564|4.011606|3.133866|2.763440|2.298745|2.112702|2.231006|3.579618|0.074620|3.017450|29.271397|2.729009|1.828417|1.630599|2.943152|1.767681|2.040631|1.812850|3.065460|1.814091|0.050897|2.074551|1.639968|1.485649|1.565068|3.805230|0.301015|0.300427|0.500000| |8.800944|17.639565|16.502947|7.247746|12.726544|4.783397|3.765622|3.040032|2.500984|2.204080|2.232226|3.503898|0.069920|3.076843|28.269683|2.667139|1.826179|1.603783|2.808887|1.652279|1.903041|1.888583|3.289765|1.969247|0.053736|2.326735|1.807926|1.596299|1.767941|4.856784|0.211435|0.211121|0.172874|0.500000| |8.800274|17.640457|16.503787|7.264644|12.774860|4.786688|3.762188|3.033397|2.502931|2.201498|2.223962|3.487070|0.069446|3.064044|28.209000|2.656436|1.783236|1.578792|2.786495|1.664952|1.917489|1.892558|3.288643|1.999035|0.055576|2.341797|1.832697|1.629395|1.753946|4.870131|0.211408|0.172862|0.211129|0.301809|0.500000| |1.879706|1.943023|4.018818|2.340124|3.756195|2.807954|2.938063|3.687671|3.904883|5.025879|6.707392|7.731122|0.164248|4.228354|23.752412|12.292654|17.507780|8.879592|12.627142|5.871200|7.006639|4.492999|6.295343|3.004081|0.080756|3.114930|2.476711|2.297947|2.412598|3.449311|0.047270|0.054920|0.052754|0.052563|0.050664|0.500000| |1.765331|1.862375|3.839802|2.301091|3.768905|2.777272|3.062427|3.940756|4.648092|6.559327|7.311540|7.097474|0.133111|4.108526|22.000569|12.289675|17.646101|8.838604|10.175010|5.027875|5.647296|6.679038|8.801559|3.818987|0.099569|3.786847|3.066524|2.832627|3.000930|3.696865|0.044645|0.050849|0.049314|0.050686|0.049174|0.301772|0.500000| |1.520422|1.563657|3.140427|1.827015|3.010567|2.112344|2.228289|2.668888|2.937074|3.679697|4.194421|4.765663|0.098653|2.859416|16.924835|7.675261|8.878533|17.632891|16.916353|5.887687|5.024217|3.896699|5.686033|2.650760|0.072068|2.558837|2.282410|2.228844|2.234681|2.744057|0.038919|0.043909|0.042767|0.042457|0.041427|0.216965|0.209908|0.500000| |1.529612|1.587054|3.204280|1.885450|3.114720|2.203866|2.368202|2.895376|3.322446|4.383667|4.863434|5.135533|0.102716|3.044960|17.476393|9.497977|8.859128|17.519389|16.537738|7.296040|5.854113|5.072048|6.932290|3.144579|0.087637|2.902954|2.642138|2.635961|2.497544|2.924928|0.039091|0.043662|0.043311|0.042795|0.042467|0.173792|0.214928|0.300210|0.500000| |1.676435|1.686277|3.403860|1.927902|3.110956|2.227012|2.253932|2.673997|2.774096|3.361083|4.185927|5.262036|0.119222|3.060638|18.922149|7.703814|5.027849|5.885406|16.922015|17.633378|8.868187|3.257415|4.689010|2.395510|0.069713|2.353415|2.034196|2.003329|1.882517|2.703489|0.042612|0.047958|0.048645|0.044480|0.045025|0.131516|0.110163|0.132307|0.148069|0.500000| |1.622823|1.664174|3.372648|1.954718|3.187024|2.286158|2.392922|2.908406|3.187390|4.068137|4.880201|5.517849|0.115813|3.198177|18.777991|9.595958|5.896208|7.308564|16.532905|17.526231|8.871525|4.238270|5.825317|2.888053|0.085265|2.723686|2.406264|2.408344|2.186313|2.901593|0.041296|0.046016|0.046804|0.044089|0.044779|0.134995|0.131996|0.148044|0.218927|0.300184|0.500000| |2.038066|2.091721|4.381143|2.522823|3.979482|3.067102|3.130349|3.953217|4.045274|5.083196|7.249447|9.278306|0.210244|4.817371|27.336368|12.391925|5.649477|5.024276|10.183647|8.862698|17.583246|4.375667|5.957101|3.128397|0.093264|3.177590|2.511244|2.390860|2.253175|3.592229|0.050804|0.057813|0.059598|0.054398|0.055872|0.142530|0.126498|0.110169|0.131590|0.210359|0.216761|0.500000| |2.064580|2.088889|4.362315|2.467939|3.868465|2.968874|2.960414|3.671235|3.636184|4.479209|6.599076|9.147940|0.244278|4.627363|27.331435|12.182855|6.941808|5.850421|12.665626|8.921248|17.462902|3.816757|5.350492|2.745527|0.078192|2.860055|2.255680|2.123653|2.103358|3.382428|0.051404|0.059911|0.059689|0.054899|0.054732|0.205732|0.141692|0.131476|0.134217|0.218461|0.174392|0.298686|0.500000| |1.734512|1.867127|3.848545|2.374053|3.964341|2.884480|3.359441|4.381656|6.067168|8.904995|6.678234|6.387312|0.111166|4.076125|21.400534|8.664491|5.131932|4.499836|6.809690|4.236500|4.719714|17.508726|16.574686|7.081012|0.220362|5.472062|4.820488|4.665571|3.927450|4.212586|0.043996|0.048391|0.049192|0.050003|0.050885|0.112977|0.153013|0.103948|0.144249|0.096870|0.133444|0.131840|0.106312|0.500000| |1.698543|1.823059|3.747838|2.302967|3.846568|2.786681|3.229470|4.206363|5.729286|8.793003|6.846707|6.336107|0.111408|3.962374|20.804022|9.438069|6.964896|5.621614|7.519890|4.214475|4.627991|17.690849|17.134472|5.897877|0.150722|5.051597|4.360160|4.052712|4.032107|4.044377|0.043137|0.048022|0.047594|0.049484|0.049020|0.144035|0.255310|0.132708|0.177890|0.094624|0.124590|0.117130|0.108849|0.303016|0.500000| |2.043739|2.338561|4.871226|3.284034|5.802426|4.028954|5.604812|6.423403|9.014330|6.204279|4.412882|5.465866|0.092380|4.497074|24.542855|4.760353|3.252923|2.687183|4.213767|2.447132|2.832763|5.573032|12.557564|8.859373|0.174498|17.542012|6.895495|4.510691|6.854233|8.434566|0.051738|0.056659|0.055861|0.064851|0.063669|0.084060|0.102478|0.069185|0.076110|0.060571|0.068983|0.078554|0.073692|0.125892|0.129671|0.500000| |2.176249|2.520094|5.296535|3.644697|6.468188|4.518629|6.539119|7.022170|8.937465|5.760895|4.267596|5.515416|0.093169|4.737649|26.397333|4.564473|2.939873|2.486156|4.033106|2.425287|2.833041|4.998590|10.237503|8.834828|0.217989|17.616428|6.625210|4.542562|5.252673|10.360266|0.054870|0.059121|0.060357|0.068316|0.070237|0.075824|0.087997|0.062971|0.070866|0.060787|0.069126|0.081998|0.072995|0.125719|0.111145|0.301722|0.500000| |1.689118|1.900276|3.791842|2.467194|4.481795|2.803546|3.477047|3.685903|4.581982|3.960879|3.088869|3.808865|0.067916|2.969864|17.638751|3.660698|2.477727|2.220605|3.567863|2.105727|2.311578|4.299832|10.253939|9.016996|0.215396|7.015514|17.497673|8.919012|8.889119|5.364327|0.043629|0.045971|0.046855|0.052114|0.053407|0.062908|0.075180|0.057251|0.065397|0.053025|0.061603|0.065914|0.058983|0.113590|0.100622|0.178666|0.204403|0.500000| |1.428229|1.555260|3.082589|1.923559|3.388031|2.188956|2.563405|2.900175|3.667574|3.810809|3.058357|3.538423|0.064546|2.542169|14.911515|3.938070|2.771251|2.617763|4.076940|2.358310|2.452878|5.060600|12.523598|6.821248|0.176557|4.469754|8.775569|17.572362|6.832929|3.600237|0.037026|0.039440|0.039881|0.042542|0.043095|0.067699|0.085676|0.067692|0.081275|0.058376|0.071356|0.068172|0.061042|0.140795|0.127530|0.116765|0.110638|0.173678|0.500000| |1.395947|1.531364|2.999145|1.882901|3.382190|2.095987|2.450236|2.643940|3.195997|3.108914|2.557620|3.090978|0.056780|2.292778|13.882402|3.238775|2.264861|2.131553|3.408272|1.981630|2.077332|3.700093|8.561898|5.508214|0.145606|4.044708|8.802457|17.572221|6.940781|3.573512|0.036419|0.038243|0.038867|0.042039|0.042870|0.056889|0.068703|0.055677|0.064457|0.050043|0.059085|0.058475|0.052661|0.102534|0.092859|0.107911|0.108014|0.213769|0.301683|0.500000| |1.489337|1.629946|3.230963|2.026383|3.584661|2.298661|2.696725|2.997229|3.715357|3.692138|2.990858|3.553112|0.064705|2.605195|15.455150|3.769572|2.536415|2.382795|3.836816|2.288815|2.415247|4.519711|10.104147|6.942204|0.219461|4.614019|8.743846|17.542482|5.482387|3.829250|0.038595|0.040705|0.041869|0.044199|0.045695|0.062652|0.075805|0.060770|0.072962|0.057410|0.069500|0.069261|0.059998|0.134451|0.107323|0.112774|0.123657|0.213580|0.300980|0.302192|0.500000| |1.529366|1.687718|3.356068|2.129603|3.793567|2.427429|2.918264|3.251311|4.129223|4.011106|3.143766|3.707278|0.066814|2.745922|16.045671|3.887073|2.857535|2.563534|3.917507|2.200756|2.358554|4.828233|12.941733|6.732640|0.140013|5.359858|8.771373|6.800544|17.583646|4.221047|0.039585|0.042558|0.042018|0.046981|0.046261|0.071882|0.092358|0.068024|0.076033|0.054472|0.063840|0.064023|0.060516|0.115011|0.127057|0.168240|0.124253|0.173375|0.200963|0.169037|0.139018|0.500000| |1.686274|1.899497|3.786663|2.467020|4.493630|2.798291|3.483573|3.687444|4.544129|3.941703|3.085869|3.803187|0.067892|2.964863|17.563855|3.657701|2.620891|2.297743|3.597296|2.048354|2.251824|4.191656|10.283201|6.661440|0.137093|6.588824|8.681272|5.470120|17.552668|5.388965|0.043580|0.046641|0.045965|0.053278|0.052283|0.067673|0.082776|0.060719|0.066398|0.051280|0.058542|0.061980|0.058673|0.100551|0.105520|0.240256|0.160270|0.212353|0.138912|0.141801|0.122081|0.301223|0.500000| |1.481355|1.646027|3.226469|2.057574|3.749714|2.283625|2.727053|2.878465|3.462041|3.204494|2.600748|3.189818|0.058128|2.424950|14.697172|3.209148|2.308269|2.103867|3.317713|1.889117|2.020131|3.610883|8.696861|5.459321|0.123747|4.615079|8.838308|7.006906|17.572300|4.123775|0.038627|0.040818|0.040640|0.045943|0.045691|0.059147|0.071835|0.055877|0.061910|0.047612|0.054792|0.055856|0.052286|0.091668|0.092755|0.141299|0.119335|0.213078|0.171783|0.212094|0.142422|0.301794|0.303602|0.500000| |3.110857|4.041695|8.662502|7.326606|16.328896|7.453241|9.562091|5.683769|4.587860|3.453731|3.109373|4.629201|0.083401|4.406421|31.676017|3.454839|2.306081|1.966029|3.302482|1.958491|2.292653|2.880876|5.317774|3.481134|0.091708|4.727254|3.150212|2.547773|3.020125|25.916729|0.077329|0.082397|0.082401|0.113489|0.113505|0.063438|0.066742|0.051115|0.053878|0.050794|0.053762|0.065953|0.062796|0.074044|0.071503|0.133447|0.155792|0.095081|0.065374|0.065954|0.069566|0.075989|0.095966|0.075928|0.500000| 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