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45 46 47 48 49 50 51 52 53 6 6 1 6 6 1 6 1 6 6 1 6 6 6 8 6 6 6 6 6 1 6 6 6 6 8 16 8 6 8 9 6 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 15.99491 31.97207 15.99491 12.00000 15.99491 18.99840 12.00000 18.99840 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 4943.3495 17446.2436 18424.1075 0.99992 0.00190 0.01230 -0.00250 0.99877 0.04954 -0.01219 -0.04957 0.99870 1 0.01752 0.00496 0.00470 0.36508 0.10345 0.09796 50.17 59.06 92.47 97.92 111.48 158.90 188.92 219.60 251.20 264.78 284.74 303.28 309.19 332.94 351.64 364.06 367.28 376.49 386.13 402.85 407.92 432.87 452.57 461.35 475.11 495.41 554.40 567.74 610.10 619.87 633.48 643.52 663.12 697.49 709.24 742.08 776.10 796.97 810.81 818.80 836.70 850.13 853.15 884.32 904.98 943.48 964.93 1009.29 1050.24 1062.38 1094.89 1117.84 1140.46 1230.23 1235.22 1316.39 1342.57 1348.38 1376.50 1404.37 1428.20 1456.22 1458.33 1478.77 1496.31 1514.56 1526.12 1543.62 1568.15 1589.73 1595.60 1599.92 1646.16 1656.84 1671.27 1688.24 1706.93 1720.52 1731.71 1743.54 1756.42 1787.91 1808.18 1829.76 1832.58 1847.83 1876.19 1882.45 1897.07 1921.50 1929.32 1964.16 1983.29 2010.47 2028.76 2042.73 2060.62 2064.81 2114.12 2131.76 2137.63 2149.33 2171.81 2179.86 2184.05 2201.16 2215.71 2226.73 2235.04 2245.83 2253.00 2256.13 2263.49 2267.26 2286.31 2345.87 2359.17 2362.84 2368.33 2372.13 2380.57 2386.82 2400.73 2415.32 2607.01 2650.85 2704.15 2841.10 4586.11 4610.35 4617.89 4636.50 4640.23 4651.25 4655.77 4657.77 4669.70 4673.70 4689.25 4710.71 4712.67 4715.92 4742.62 4744.28 4753.52 4756.67 4772.90 4837.98 4844.01 4875.25 4911.14 5630.21 5936.63 0.467739 0.491476 0.492420 0.416400 -1705.182342 -1705.158604 -1705.157660 -1705.233680 2.549723D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE C[C@@H]1C[C@@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)[S-])O)C)O)F)C)F C34272186 RHF 6-31G(d) (6D,10F) C1 411.144163 |X|Y|Z| 41.731648 35.986797 90.913588 51.492721 17 6 17 |36.858105| |12.465131|36.858105| |8.980501|17.649519|0.500000| |7.442313|12.346943|0.247821|36.858105| |5.077642|7.752868|0.177527|12.370529|36.858105| |4.453426|6.787848|0.179608|8.955258|17.592932|0.500000| |3.822936|4.909808|0.118845|7.237667|12.335248|0.249382|36.858105| |3.288321|4.172568|0.104725|5.440247|9.001270|0.227468|17.553010|0.500000| |3.412643|4.190771|0.107537|6.210202|7.513009|0.191041|12.408720|0.247477|36.858105| |2.735603|3.171628|0.082261|4.218233|4.889376|0.127669|7.515398|0.191460|12.546477|36.858105| |2.495019|2.913004|0.076517|3.711059|4.495389|0.122643|6.675252|0.199625|8.847410|17.580992|0.500000| |2.677586|2.987577|0.075511|3.867873|4.347201|0.107234|6.510932|0.162329|7.647987|12.645576|0.248194|36.858105| |2.423011|2.607926|0.066547|3.264299|3.445935|0.086434|4.582146|0.115590|5.375848|7.695042|0.168424|14.381425|36.858105| |2.276189|2.379635|0.060296|2.867951|2.978932|0.074158|3.748262|0.095953|3.989741|4.945824|0.119126|7.764572|12.916133|36.858105| |2.062087|2.120628|0.054314|2.500094|2.541121|0.064260|3.062070|0.079136|3.291146|3.951913|0.097547|5.382515|8.123762|15.852488|73.516695| |2.365971|2.466797|0.061525|2.923844|3.103545|0.075796|3.892933|0.100794|3.777351|4.382494|0.109773|6.701293|7.602181|12.900427|14.449204|36.858105| |2.603034|2.782295|0.068431|3.336724|3.716192|0.088715|4.888391|0.127568|4.365406|4.918240|0.125105|7.598281|6.741468|7.797994|9.595487|14.414710|36.858105| |2.821250|3.164681|0.077979|3.997993|4.776481|0.112824|7.386048|0.192018|6.362103|7.471435|0.186208|12.499330|7.582198|6.441923|8.143704|7.583657|12.610788|36.858105| |3.643222|4.251304|0.099899|5.722130|7.322552|0.152063|12.394128|0.250480|7.555107|6.469986|0.155684|7.664967|5.360689|4.669490|6.461471|5.309872|7.544488|12.101964|36.858105| |3.778191|4.297714|0.098475|5.077183|6.361502|0.134480|7.407019|0.184488|4.875364|4.288838|0.111404|4.879882|3.904605|3.744910|5.447702|4.536201|6.340297|7.223822|12.375485|36.858105| |3.595218|3.822175|0.088193|4.382081|4.904773|0.108157|5.534860|0.137308|4.149237|3.822140|0.097925|4.579631|3.894335|3.972988|5.806060|5.092073|7.042857|6.581430|9.011236|17.547264|0.500000| |5.003984|5.917067|0.126268|6.304502|7.629435|0.154658|6.494089|0.158482|4.402996|3.612460|0.093997|3.782504|3.152866|2.992605|4.538931|3.412142|4.262011|4.774819|7.451671|12.441356|0.249591|36.858105| |5.249767|7.627261|0.164988|7.836310|12.366748|0.248230|7.363263|0.186812|4.846703|3.720322|0.098833|3.574580|2.937716|2.677966|4.106654|2.909442|3.526388|4.212026|6.227447|7.288522|0.151350|12.316980|36.858105| |7.336329|12.188984|0.246461|7.644914|7.772259|0.191418|4.918648|0.124298|3.842827|3.013575|0.079513|2.879817|2.477811|2.290727|3.606985|2.441139|2.824174|3.206244|4.328350|4.841816|0.114780|7.537156|12.087274|36.858105| |5.150305|7.331189|0.211335|5.285617|5.679692|0.168421|3.966764|0.107246|3.286324|2.652861|0.071987|2.473948|2.150682|1.981985|3.160422|2.084416|2.375235|2.693044|3.392118|3.663163|0.088288|4.903209|7.259925|12.070305|36.858105| |4.386270|5.373826|0.150544|4.067044|4.319448|0.123796|3.290804|0.090567|2.760503|2.312700|0.063258|2.199363|1.938649|1.816746|2.919443|1.926834|2.182668|2.413642|2.955211|3.292303|0.081309|4.320299|5.623189|8.119591|15.688479|73.516695| |4.161588|5.850035|0.197512|4.908083|5.322839|0.184517|3.859028|0.106433|3.416581|2.734316|0.075106|2.442300|2.122358|1.914795|3.067399|1.964834|2.210808|2.558623|3.113906|3.126988|0.075571|3.797136|5.402251|6.615289|11.014118|12.896847|388.023441| |7.019483|7.754107|0.168304|5.399369|5.262257|0.128905|3.917709|0.100681|3.144896|2.597365|0.068685|2.575919|2.269241|2.161670|3.437041|2.345064|2.689964|2.911122|3.798446|4.562658|0.114880|7.201078|7.830541|13.590032|7.994423|13.670473|33.779903|73.516695| |3.786263|4.978097|0.122873|4.987642|7.397708|0.197139|5.899136|0.181614|4.115304|3.390984|0.095280|3.226481|2.659489|2.437938|3.763745|2.661239|3.230711|3.841699|5.030825|5.939008|0.126137|7.512918|12.393512|7.359720|6.670116|10.153362|37.593424|10.370532|36.858105| |3.064452|3.493615|0.083904|3.925745|5.063032|0.118240|5.968207|0.177432|4.162842|3.908982|0.108468|4.365515|3.521199|3.408873|5.022289|4.164161|5.831944|6.531308|7.909805|13.509467|0.260442|7.761659|5.947999|4.094703|3.377371|5.564422|20.872429|6.951810|6.142264|73.516695| |4.058323|4.441323|0.102617|6.176529|6.259471|0.131579|8.056265|0.161795|6.763722|5.719600|0.128636|6.994277|5.618908|5.044983|7.066439|5.496097|6.786784|8.153374|13.677141|8.288549|0.224904|6.465298|5.248751|4.129800|3.171304|4.926289|20.656894|6.614740|4.023763|9.612404|97.533100| |2.443606|2.773384|0.070035|3.336525|4.148758|0.104498|5.995678|0.190991|5.142941|6.209273|0.191319|7.649196|5.460419|4.813579|6.647153|5.504136|7.784892|12.249113|7.213578|5.760543|0.140473|4.093964|3.831128|2.921509|2.569027|4.152157|17.620285|4.726403|3.867492|11.766491|11.373847|36.858105| |2.494042|2.818734|0.074901|3.640660|3.893777|0.105179|5.114349|0.131134|8.082316|13.865095|0.268411|8.049431|7.083319|4.577902|6.958695|3.779784|3.910366|5.090085|4.560819|3.337162|0.085797|2.947392|3.045128|2.608767|2.345538|3.664626|17.526592|4.046387|2.783856|5.437074|10.085406|4.431132|97.533100| |17.561817|8.721132|0.173808|6.684364|4.882294|0.113900|3.871062|0.091832|3.378440|2.762837|0.069621|2.795206|2.541725|2.433768|3.904362|2.577513|2.845526|3.010449|3.934284|4.238026|0.115970|5.705577|5.270567|6.608860|4.492080|7.084613|25.444788|12.709156|3.767109|5.911833|10.183840|2.559721|5.606001|0.500000| |17.579651|8.781011|0.214881|5.439840|4.189873|0.106748|3.238836|0.080129|2.903390|2.390242|0.061600|2.339754|2.135521|2.025986|3.295049|2.112462|2.310839|2.473318|3.096074|3.285736|0.087437|4.302959|4.554538|6.665908|5.232291|8.396693|29.133511|12.765334|3.512754|4.926012|7.516548|2.196753|4.944495|0.302677|0.500000| |17.499846|8.844029|0.216111|6.831837|4.509913|0.112710|3.565667|0.084726|3.368596|2.714534|0.068001|2.638669|2.428553|2.269824|3.692366|2.309982|2.490281|2.693165|3.382745|3.348250|0.089722|4.120954|4.294579|5.401545|4.209022|6.433928|26.504199|8.918502|3.238668|4.876841|8.739150|2.316346|5.708495|0.301017|0.300922|0.500000| |7.341791|8.759676|0.178393|17.594695|8.733669|0.175103|6.825445|0.139010|5.997618|4.288950|0.101627|4.186818|3.593605|3.205678|4.935315|3.286380|3.726134|4.343033|6.367975|5.538523|0.139546|6.550763|6.586752|6.151078|4.288072|6.252652|27.521238|8.893150|4.359345|7.169625|18.299324|3.428602|8.341831|0.210316|0.144783|0.194907|0.500000| |6.132800|8.734135|0.230282|17.551245|8.720964|0.223356|6.246289|0.135620|6.449003|4.305863|0.104135|3.757127|3.228324|2.776317|4.358098|2.737023|3.039727|3.648980|4.809577|4.088938|0.100675|4.673120|5.654821|5.690833|4.566329|6.356844|33.646612|7.575542|4.131825|5.919326|11.780440|3.090600|8.779607|0.147418|0.131777|0.177034|0.303953|0.500000| |3.732698|4.439313|0.112907|6.924109|6.804196|0.165816|8.804173|0.174046|17.601641|9.009236|0.175304|6.891611|5.412014|4.076179|6.070509|3.767890|4.180663|5.582763|6.785056|4.566453|0.113084|4.268549|4.522802|3.804906|3.180744|4.760065|23.189356|5.609254|3.666629|6.640254|16.864311|4.286752|16.909083|0.102776|0.086208|0.105678|0.200876|0.212530|0.500000| |3.264955|4.100481|0.110540|5.790140|6.973933|0.209252|8.824131|0.214616|17.560683|8.915589|0.217329|5.564100|4.291423|3.309121|5.031094|3.128598|3.533793|4.806817|5.501915|4.040007|0.096127|3.864025|4.529983|3.750007|3.372485|4.980358|26.505529|5.353992|4.007371|6.421412|11.198872|4.313883|16.290320|0.087041|0.078463|0.090098|0.143220|0.180378|0.302612|0.500000| |2.284289|2.447650|0.063511|3.039310|3.133663|0.080579|3.994383|0.101560|4.962410|7.045819|0.156163|9.093935|17.761005|8.765692|13.093723|5.500539|4.889099|5.451113|4.318154|3.273143|0.090041|2.768444|2.648960|2.291406|2.020417|3.237514|14.424099|3.718641|2.409206|5.297391|10.339005|4.368163|18.296244|0.065659|0.056201|0.064538|0.091622|0.086020|0.142678|0.115631|0.500000| |2.199683|2.251022|0.056349|2.593657|2.711660|0.066840|3.251968|0.085189|3.129739|3.514103|0.090013|4.864682|5.495208|8.742930|13.086346|17.718764|9.069267|5.449900|4.266269|3.948160|0.126678|3.080833|2.610749|2.239340|1.926165|3.205231|12.825354|3.900850|2.410258|6.581830|10.051794|4.412028|7.055483|0.066931|0.055188|0.059655|0.080675|0.067451|0.087454|0.074085|0.122180|0.500000| |2.578696|2.737083|0.066959|3.171492|3.562911|0.085061|4.447464|0.119375|3.773682|4.028326|0.106183|5.475952|4.883984|5.567001|7.671077|9.171425|17.712534|8.670021|6.706801|6.963718|0.232685|4.522105|3.585915|2.863086|2.404634|3.985371|15.584614|4.969708|3.352637|12.297470|13.109327|6.912703|7.348896|0.079128|0.064321|0.067436|0.097378|0.078887|0.099989|0.087577|0.106438|0.218053|0.500000| |6.218578|6.667762|0.134885|7.003569|6.844306|0.139674|5.725884|0.132463|4.247428|3.464324|0.087661|3.665078|3.149540|3.021063|4.629443|3.399005|4.081709|4.402303|6.671872|8.997776|0.230120|17.619651|8.788058|7.268489|4.572960|7.161019|25.470647|13.114083|5.500915|10.175239|15.855320|3.612268|6.537780|0.219033|0.140465|0.138909|0.227627|0.140137|0.121482|0.102900|0.077457|0.085982|0.117465|0.500000| |4.472439|4.960680|0.110584|4.803846|5.521800|0.124238|4.844744|0.126784|3.543652|3.041006|0.080840|3.202583|2.748003|2.675307|4.129518|3.084029|3.777481|4.003358|5.485950|8.932973|0.213710|17.552428|8.767136|6.698291|4.715719|7.946599|25.040592|13.690277|7.013848|12.900822|11.000651|3.622436|5.720036|0.142374|0.113464|0.101855|0.136494|0.104987|0.095399|0.088922|0.067632|0.079579|0.115808|0.307810|0.500000| |5.576062|6.151363|0.149275|4.450898|4.488580|0.116311|3.444062|0.091353|2.820654|2.368842|0.063545|2.330605|2.064978|1.969838|3.154848|2.128232|2.423710|2.614839|3.293089|3.895418|0.098458|5.618638|6.389138|10.115330|8.809113|18.831702|34.868176|35.382623|5.556056|6.277212|7.135725|2.451728|4.712056|0.150896|0.169994|0.118091|0.112957|0.102695|0.077682|0.076409|0.053229|0.055656|0.070178|0.151704|0.173399|0.500000| |3.276056|4.120834|0.102622|4.429122|6.624118|0.174060|6.403685|0.221680|4.336908|3.718154|0.107429|3.574507|2.883112|2.633098|4.015413|2.909179|3.625744|4.432128|5.605461|6.563198|0.134655|6.833724|8.710462|5.380745|4.863507|7.690141|30.264397|8.099674|17.586335|13.956059|9.373355|4.740540|6.676582|0.092256|0.083768|0.080092|0.111952|0.104820|0.103624|0.114977|0.071584|0.072465|0.105206|0.138632|0.175000|0.119700|0.500000| |3.567977|4.786312|0.126306|4.708746|6.764925|0.212652|5.275620|0.165419|3.966767|3.251825|0.092711|2.980535|2.479432|2.245808|3.503933|2.394550|2.836876|3.386068|4.232770|4.566712|0.101870|5.470266|8.770156|6.713840|7.464878|10.885376|47.442658|9.044038|17.626787|8.329587|7.889395|3.462501|6.133692|0.095005|0.093409|0.086375|0.110198|0.113870|0.097574|0.113100|0.063516|0.060371|0.080219|0.123011|0.141938|0.141099|0.302528|0.500000| |3.595436|4.444757|0.110282|4.173132|5.430618|0.143599|4.529403|0.135018|3.368561|2.879807|0.080736|2.813959|2.382875|2.237788|3.495353|2.469470|2.960610|3.350564|4.211670|5.269907|0.118754|6.829253|8.789102|6.752467|6.426090|11.173456|33.420735|11.115079|17.518515|10.044090|7.919733|3.389526|5.447332|0.100854|0.095901|0.084534|0.104990|0.097282|0.085820|0.090801|0.060147|0.063310|0.087411|0.142681|0.209342|0.176503|0.301126|0.302427|0.500000| |3.072151|3.489364|0.084005|3.721301|4.722606|0.112968|5.031255|0.149855|3.620434|3.340952|0.093243|3.606524|3.003401|2.929270|4.429465|3.501471|4.588138|4.940770|5.979324|9.833350|0.211979|7.868388|6.101022|4.297722|3.590081|6.070260|21.458348|7.564368|6.839706|35.787184|10.169420|5.085752|6.069937|0.092450|0.078651|0.075196|0.104158|0.087335|0.091599|0.090186|0.072303|0.089170|0.149954|0.156131|0.238385|0.108511|0.235401|0.139203|0.191615|0.500000| 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