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1516.06 1533.08 1543.66 1564.38 1587.37 1617.45 1621.64 1625.37 1655.42 1666.95 1677.39 1723.62 1768.95 1787.67 1808.60 1810.12 1818.84 1830.59 1832.17 1855.41 1861.29 1882.09 1887.86 1911.35 1922.21 1951.08 1960.87 1986.03 1997.54 2009.94 2019.76 2021.51 2053.57 2057.57 2092.41 2093.19 2102.45 2112.36 2113.77 2139.23 2145.44 2146.16 2159.64 2186.69 2193.53 2197.82 2200.40 2205.69 2232.51 2239.40 2240.25 2253.02 2259.02 2268.44 2308.16 2333.77 2339.07 2341.50 2349.17 2351.21 2357.02 2364.73 2365.63 2366.54 2369.36 2370.10 2375.75 2378.52 2397.18 2424.80 2441.09 2493.22 2578.02 2755.06 2770.68 4572.67 4577.46 4580.29 4584.10 4590.94 4591.38 4600.85 4604.25 4610.11 4611.46 4612.82 4637.90 4644.21 4649.12 4655.54 4665.57 4668.88 4680.47 4683.68 4692.95 4700.17 4716.83 4718.62 4724.22 4735.12 4739.83 4749.57 4800.92 4806.10 4820.87 4836.61 0.562893 0.590532 0.591476 0.500668 -2071.465189 -2071.437550 -2071.436606 -2071.527414 3.045715D-04 MUNgauss RevisionA2.1 retrievium 11-Feb-2021 DUDE C[C@H]1CCc2c(sc3c2c(=O)n(c(n3)SCC(=O)N4CCCCC4)C[C@@H]5CCCO5)C1 C10439371 RHF 6-31G(d) (6D,10F) C1 461.180686 |X|Y|Z| 118.199990 77.414799 25.007375 61.165028 28 6 7 8 16 22 3 1 2 |36.858105| |12.464876|36.858105| |8.916557|17.495394|0.500000| |7.506976|12.427482|0.247817|36.858105| |4.881157|7.481996|0.194647|12.436328|36.858105| |4.377637|6.642384|0.173620|7.600634|12.629322|36.858105| |4.951449|7.622230|0.188451|6.780267|7.625270|14.193004|36.858105| |3.546365|4.588203|0.121596|4.185063|4.712556|7.368129|10.856142|388.023441| |3.018436|3.896005|0.106225|3.957835|5.029701|8.121348|7.675064|78.301070|36.858105| |3.291986|4.432570|0.121102|4.895507|7.228601|13.146339|8.245225|52.830929|14.023230|36.858105| |2.764084|3.527103|0.098048|4.044917|5.870939|7.299908|5.138331|34.473712|7.945208|13.207196|36.858105| |2.721997|3.425302|0.095723|4.122636|6.106606|6.213374|4.378860|27.510473|5.394037|8.071421|15.835097|73.516695| |2.340201|2.868553|0.079966|3.144410|4.118411|5.023288|4.083815|30.956942|7.191944|7.970034|13.541890|14.976978|53.358707| |2.264061|2.744824|0.076224|2.883556|3.590356|4.588414|4.084944|35.057756|8.502725|6.997972|7.852861|9.653275|18.955762|36.858105| |2.487883|3.052615|0.084140|3.103172|3.790269|5.215422|4.991686|50.012680|14.049024|7.874753|6.723902|8.396614|11.074354|14.851220|53.358707| |1.875563|2.192152|0.061085|2.273793|2.697529|3.216458|2.993021|25.366533|4.897206|4.238520|4.727743|6.843250|9.628943|10.745362|9.832220|388.023441| |1.848791|2.135142|0.059344|2.143098|2.457597|2.976362|2.945021|26.799366|4.661616|3.719917|3.707634|5.435268|6.435136|6.985312|9.426587|74.764436|36.858105| |1.612796|1.825077|0.050804|1.830164|2.058817|2.405746|2.386445|20.762159|3.396067|2.878132|2.921039|4.484280|4.891351|4.645412|6.072243|50.029644|12.508212|36.858105| |1.513931|1.706503|0.047585|1.730651|1.952293|2.236473|2.179226|18.293113|3.027800|2.667807|2.799507|4.387364|4.739603|4.266942|5.251444|48.702977|8.040118|15.829270|73.516695| |1.545308|1.727438|0.048020|1.708740|1.885972|2.191750|2.223823|19.445707|3.000933|2.541862|2.510159|3.902221|4.013471|3.679067|5.102775|34.002177|7.769448|14.075329|15.068841|53.358707| |1.382228|1.525982|0.042469|1.511999|1.652321|1.879745|1.900213|16.086642|2.444583|2.137635|2.134749|3.395574|3.355478|2.930154|3.984251|26.432331|4.999177|7.841944|12.373570|17.765683|36.858105| |1.323872|1.446746|0.039958|1.431526|1.544369|1.746657|1.781561|14.998825|2.223093|1.954259|1.932123|3.095771|2.976247|2.557208|3.533970|21.941732|3.987464|5.368854|8.642636|10.554290|12.474313|36.858105| |1.373188|1.494164|0.041180|1.460723|1.560479|1.775631|1.844080|15.745090|2.258096|1.961705|1.896684|3.026873|2.868320|2.472838|3.535609|20.187412|3.757112|4.559659|6.929148|8.972922|7.555074|12.450104|36.858105| 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|2.090748|2.458044|0.066827|2.853358|3.570394|3.709197|3.041605|21.050548|3.912786|4.583158|6.533357|12.974081|9.386936|4.928941|5.400821|29.346686|3.073154|2.636087|4.770655|3.061260|1.986377|1.826098|1.740570|1.923702|2.110968|8.928200|17.627797|0.500000| |1.701854|1.947303|0.053716|2.169980|2.584512|2.695114|2.338698|16.839884|2.995480|3.229460|4.166432|7.739604|6.745683|4.066159|4.407668|29.291330|2.983250|2.717077|5.190458|3.109664|2.069645|1.882983|1.745747|1.881853|2.068789|7.503850|12.399738|0.242282|36.858105| |1.575395|1.785156|0.049077|1.949581|2.271076|2.422291|2.167120|16.120802|2.821734|2.894603|3.524147|6.165457|5.902096|3.945377|4.312354|31.764440|3.232324|3.052029|6.032102|3.442851|2.311283|2.102044|1.908934|2.039445|2.231509|5.839568|7.958423|0.161297|12.441879|36.858105| 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|7.007137|8.817944|0.210722|17.534152|8.852135|5.552062|4.945928|24.190825|3.299037|4.014422|3.546559|6.685485|3.833168|2.558960|3.663765|14.714216|1.939194|1.680262|2.849390|2.139115|1.404311|1.330760|1.352795|1.510086|1.613695|2.491679|2.397616|0.074076|2.064267|1.843777|1.943738|4.017793|5.507452|0.208222|0.141672|0.174648|0.500000| |6.794406|8.868310|0.174556|17.498364|8.842206|6.621734|6.225711|28.927034|3.808481|4.570060|3.812139|6.837366|4.122043|2.805943|4.117953|15.866882|2.112614|1.809772|3.041359|2.306109|1.500954|1.432773|1.463957|1.652384|1.751489|2.607610|2.559412|0.079343|2.157109|1.952638|2.117383|4.427702|6.990059|0.165554|0.139794|0.202077|0.303289|0.500000| |4.469174|6.507836|0.196977|8.801437|17.521876|8.950208|6.113247|29.654809|4.539649|6.326560|5.615633|10.916211|5.453110|3.445431|4.841171|18.721287|2.380436|2.009981|3.409585|2.502383|1.618823|1.502282|1.512298|1.699814|1.866783|3.401696|3.070737|0.094898|2.550469|2.221652|2.311435|4.940551|5.267033|0.121149|0.105918|0.109915|0.219784|0.173959|0.500000| |4.059092|5.484384|0.140967|8.802337|17.597566|8.925502|5.814507|29.113278|4.630446|6.686012|6.224662|12.695758|5.839877|3.595166|4.965354|19.353884|2.418171|2.038648|3.473869|2.522551|1.630803|1.527355|1.530459|1.722573|1.868039|3.660331|3.532307|0.115202|2.846161|2.449814|2.620497|5.733944|4.870715|0.107835|0.094631|0.108685|0.206802|0.219514|0.305726|0.500000| |1.921073|2.215307|0.060712|2.220947|2.522117|3.094835|3.121061|29.353570|4.967045|3.834865|3.686494|5.372051|6.168795|6.636069|9.994641|56.582906|17.652618|8.812728|10.980777|9.419328|4.590349|3.965496|3.883488|5.111383|6.630279|3.776914|3.397504|0.085041|2.868298|3.101114|3.566407|7.055304|2.566999|0.049178|0.052307|0.052661|0.055341|0.061593|0.066614|0.068997|0.500000| |1.930444|2.242230|0.063036|2.212100|2.536253|3.107903|3.124039|29.156529|4.955525|3.855268|3.720042|5.425940|6.224171|6.631834|9.857117|56.491420|17.645675|8.815664|11.010837|9.365152|4.596634|3.664652|3.600138|4.515401|6.663250|3.804345|3.181740|0.079744|2.731710|2.862523|3.073590|6.099501|2.568630|0.049691|0.052984|0.051960|0.055464|0.059855|0.068914|0.068050|0.303697|0.500000| |1.351208|1.487258|0.041641|1.463535|1.593683|1.805230|1.831622|15.418625|2.313975|2.034237|2.023050|3.234875|3.142213|2.710591|3.711966|23.734119|4.370042|6.194432|9.967103|12.459899|17.493262|8.839175|6.789518|5.736354|6.998712|2.203147|2.027994|0.051479|1.924643|2.114817|2.185160|3.882179|1.641286|0.035416|0.037551|0.036822|0.037877|0.040146|0.043657|0.043447|0.109933|0.118926|0.500000| |1.339510|1.480056|0.041223|1.479780|1.625498|1.834282|1.829902|15.241266|2.360834|2.096851|2.134360|3.420004|3.392434|2.921055|3.849675|27.305512|4.779672|7.717483|14.950995|12.543766|17.702249|8.795488|5.499735|4.906774|5.674551|2.437351|2.278411|0.056834|2.191122|2.491795|2.576299|4.445399|1.624507|0.035192|0.036885|0.036662|0.038329|0.040792|0.044366|0.044880|0.118887|0.118504|0.302146|0.500000| |1.232293|1.338512|0.037037|1.325324|1.423623|1.592818|1.619847|13.413698|1.980618|1.766818|1.756388|2.844717|2.683955|2.260932|3.098156|19.179610|3.312645|4.308595|7.358386|7.655400|8.877820|17.537515|8.800931|5.502512|4.895615|1.903461|1.824089|0.046721|1.752635|1.954350|2.055925|3.558831|1.472991|0.032332|0.034183|0.033960|0.034416|0.036817|0.038616|0.039167|0.090444|0.085991|0.215659|0.210583|0.500000| |1.332567|1.457126|0.040020|1.452654|1.569094|1.773419|1.800318|15.108338|2.259112|1.991518|1.979238|3.171974|3.062258|2.627820|3.601445|22.701251|4.035046|5.348336|8.837800|9.437385|8.893980|17.526437|8.834783|6.777104|5.708330|2.153677|2.087387|0.053140|1.979683|2.241619|2.430210|4.189530|1.617651|0.034796|0.036762|0.036896|0.037472|0.040615|0.042165|0.043387|0.114797|0.099168|0.173962|0.215978|0.302496|0.500000| |1.339933|1.453452|0.040283|1.412024|1.503983|1.704292|1.774573|15.060158|2.140806|1.869543|1.804252|2.891809|2.708701|2.315244|3.315186|18.683095|3.422000|4.084264|6.298231|7.825363|6.774502|8.851754|17.496306|8.856854|6.771138|1.859406|1.751801|0.045489|1.643015|1.778870|1.887854|3.385531|1.624071|0.034890|0.037562|0.036817|0.036437|0.039111|0.040729|0.040780|0.095689|0.094376|0.199011|0.139016|0.215477|0.173632|0.500000| |1.323252|1.428840|0.039195|1.397944|1.481341|1.673967|1.742734|14.715490|2.087048|1.830105|1.766540|2.838734|2.642668|2.245886|3.211677|17.973033|3.213311|3.743190|5.881388|6.703254|5.497385|8.801644|17.549056|8.816555|5.498020|1.818643|1.751691|0.045637|1.643217|1.795388|1.940918|3.444866|1.599748|0.034400|0.036942|0.036691|0.036036|0.039121|0.039744|0.040457|0.094022|0.085159|0.139092|0.123145|0.209564|0.214520|0.303281|0.500000| |1.576585|1.720865|0.047210|1.654355|1.754967|2.037511|2.177147|19.354384|2.648297|2.231519|2.082676|3.275054|3.092829|2.713131|4.100174|20.798610|4.024668|4.238481|6.100198|7.660320|4.897091|5.500960|8.794500|17.537911|8.877603|2.044304|1.924744|0.050485|1.751388|1.870527|2.043242|3.771092|1.979480|0.040466|0.044324|0.043517|0.042074|0.046122|0.046841|0.047198|0.122932|0.112565|0.128663|0.107939|0.123170|0.138779|0.215513|0.209789|0.500000| |1.573305|1.730223|0.047128|1.697059|1.821547|2.118699|2.220290|19.661441|2.815193|2.370810|2.252105|3.523261|3.422542|3.046940|4.501804|24.336035|4.812266|5.263381|7.446605|9.440831|5.709745|6.779418|8.837522|17.523933|8.891111|2.277191|2.179363|0.056493|1.978311|2.161826|2.416894|4.401437|1.982711|0.040453|0.043665|0.043685|0.043086|0.047674|0.048277|0.049680|0.156061|0.122416|0.132187|0.128276|0.138852|0.198209|0.173705|0.214873|0.302349|0.500000| |1.793033|2.021224|0.055959|1.956924|2.146749|2.578314|2.718212|25.556890|3.728601|2.971732|2.767816|4.199081|4.282882|4.062977|6.348532|32.126602|7.882241|7.230378|8.830899|12.377603|5.638305|4.894953|5.511062|8.856543|17.675616|2.727562|2.464073|0.063464|2.179374|2.319597|2.540423|4.838726|2.348864|0.045878|0.049914|0.048910|0.049210|0.053896|0.057485|0.057496|0.239695|0.237733|0.143204|0.127395|0.107744|0.127864|0.139451|0.123551|0.213365|0.216691|0.500000| |1.588556|1.762882|0.049325|1.699281|1.844302|2.150383|2.250119|20.003057|2.882410|2.418223|2.300217|3.589166|3.513208|3.150118|4.654620|25.524886|5.345404|6.070932|8.155112|12.466466|6.996319|5.734164|6.787130|8.841800|17.496916|2.329267|2.108032|0.054358|1.923739|2.050890|2.176308|4.041055|2.001425|0.041072|0.044535|0.043147|0.043360|0.046511|0.050144|0.049400|0.141997|0.163433|0.208376|0.143779|0.128597|0.132149|0.198947|0.139139|0.215912|0.174012|0.303670|0.500000| |1.875645|2.203168|0.061983|2.379924|2.923585|3.265897|2.831443|21.462898|4.145691|4.274900|5.771208|9.268619|12.440659|7.313281|6.685719|55.108195|4.489753|3.793812|7.166644|4.083843|2.592680|2.249124|2.086739|2.303921|2.676389|17.667286|8.821838|0.174505|7.039874|6.302670|5.626765|12.377018|2.320630|0.049867|0.049438|0.050581|0.061471|0.064051|0.081565|0.085141|0.111208|0.115311|0.067247|0.075747|0.057046|0.064419|0.054833|0.053157|0.059071|0.066198|0.080007|0.069187|0.500000| |2.069534|2.468190|0.070013|2.753943|3.531983|3.758832|3.077129|21.712370|4.177042|4.857180|7.535489|14.471983|12.564222|5.844784|5.963554|34.735151|3.425858|2.903646|5.292770|3.306890|2.131154|1.894015|1.798352|1.984159|2.259170|17.665352|8.880854|0.218934|6.674744|4.885134|4.457357|10.185247|2.515678|0.055608|0.053747|0.055359|0.071886|0.072819|0.101335|0.105685|0.088811|0.092610|0.056219|0.061154|0.048512|0.053907|0.047712|0.046359|0.051990|0.056789|0.067957|0.059346|0.303201|0.500000| |1.661814|1.900287|0.053025|2.105129|2.511223|2.592431|2.248393|16.095764|2.843402|3.080679|3.981648|7.550275|6.369763|3.821324|4.162885|27.758610|2.848089|2.618433|5.033480|3.005908|2.014620|1.816183|1.683017|1.803486|1.998333|7.275871|8.669665|0.189745|17.568402|8.655129|5.726815|10.407274|1.931589|0.045014|0.043432|0.045265|0.056087|0.057378|0.070290|0.076000|0.074617|0.073799|0.052611|0.059390|0.047219|0.052484|0.044371|0.043851|0.046737|0.052063|0.058224|0.052216|0.200942|0.204136|0.500000| |1.668604|1.891957|0.051875|2.130252|2.504395|2.549719|2.215870|15.665699|2.715644|2.961791|3.722777|7.142532|5.621681|3.439770|3.887523|24.127104|2.595494|2.384514|4.507300|2.788729|1.874384|1.730844|1.615242|1.733512|1.878183|5.594989|8.810217|0.225158|17.561734|8.808891|6.811764|11.728847|1.921343|0.045169|0.043298|0.046062|0.056810|0.059311|0.068308|0.077702|0.070498|0.066579|0.048569|0.054839|0.045001|0.050631|0.042271|0.042585|0.045112|0.050724|0.054825|0.048653|0.141435|0.147501|0.302387|0.500000| |1.547658|1.756562|0.048654|1.892968|2.206155|2.382893|2.149926|16.265782|2.858846|2.873442|3.470049|5.932148|6.024956|4.178566|4.488724|36.802823|3.596338|3.463053|7.097807|3.808336|2.556533|2.274408|2.037172|2.168012|2.412392|5.968442|6.726454|0.137006|8.777689|17.558041|8.833511|12.104172|1.842606|0.041373|0.040966|0.042440|0.049627|0.052239|0.060470|0.065038|0.092748|0.087700|0.064873|0.077727|0.058650|0.067016|0.052827|0.052677|0.054750|0.063323|0.069180|0.061669|0.203232|0.137359|0.216647|0.173879|0.500000| |1.458078|1.633205|0.044863|1.778702|2.038250|2.144431|1.938980|14.328944|2.437228|2.497010|2.958675|5.254291|4.741478|3.228168|3.665885|25.834881|2.798896|2.720227|5.402071|3.140518|2.155809|1.985714|1.796643|1.891748|2.040397|4.431086|5.692522|0.128953|8.670715|17.581553|8.710970|10.359414|1.693943|0.039202|0.038432|0.040320|0.047101|0.049646|0.055491|0.060979|0.075077|0.069504|0.054975|0.064885|0.051869|0.058955|0.046593|0.047294|0.048297|0.055623|0.058240|0.052376|0.130954|0.109307|0.193702|0.218268|0.301718|0.500000| |1.624871|1.838960|0.049882|1.980721|2.274342|2.516725|2.316216|17.978617|3.129632|3.034333|3.472159|5.687493|5.891622|4.433555|4.984546|37.650941|4.000711|3.761238|7.287944|4.184912|2.742596|2.539035|2.290610|2.489759|2.683250|4.849904|6.013745|0.133446|5.752989|8.681046|17.618538|16.689050|1.976299|0.042883|0.042965|0.045228|0.051110|0.055983|0.060260|0.067252|0.112311|0.092662|0.067349|0.081608|0.064092|0.077747|0.057762|0.059971|0.062369|0.075820|0.077859|0.066157|0.142311|0.107804|0.127181|0.137569|0.219850|0.192780|0.500000| 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