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2358.87 2365.48 2366.40 2379.05 2391.68 2408.62 2438.19 2474.57 2546.81 2592.28 2623.43 2842.12 3759.69 4552.80 4575.35 4587.62 4597.28 4606.81 4646.96 4651.30 4663.26 4664.40 4687.30 4690.55 4695.99 4762.14 4762.44 4775.07 4781.99 4798.48 4827.05 4888.65 4915.35 5523.96 5588.48 5702.74 0.433552 0.458857 0.459801 0.375044 -1874.591340 -1874.566035 -1874.565091 -1874.649848 2.842764D-04 MUNgauss RevisionA2.0 retrievium 22-Aug-2020 DUDE C[C@H]1CCc2c(sc3c2c(nc(n3)SCC(=O)N[C@](C)(C#N)C4CC4)N)C1 C21240460 RHF 6-31G(d) (6D,10F) C1 401.134404 |X|Y|Z| 41.410328 21.948565 139.168291 50.197840 21 6 7 16 16 3 2 |36.858105| |12.465905|36.858105| |8.915876|17.494996|0.500000| |7.513354|12.438913|0.247816|36.858105| |4.884581|7.492012|0.194802|12.431404|36.858105| |4.369887|6.625208|0.173333|7.568654|12.609442|36.858105| |4.947127|7.610731|0.188078|6.781750|7.649612|14.226655|36.858105| |3.551695|4.588553|0.121317|4.184199|4.704383|7.338140|10.842420|388.023441| |3.011424|3.880048|0.105628|3.937627|4.990720|8.047844|7.653256|77.990241|36.858105| |3.281810|4.413788|0.120615|4.870173|7.186062|13.055246|8.213294|52.289249|13.723002|36.858105| |2.743407|3.496101|0.097279|3.976085|5.717428|7.230904|5.148305|34.790495|8.127283|13.537685|36.858105| |2.338075|2.865254|0.079867|3.135733|4.102840|5.024917|4.090671|30.893641|7.181898|8.019430|14.381771|53.358707| |2.272769|2.756491|0.076437|2.898161|3.611928|4.633958|4.118047|35.110325|8.618489|7.129166|8.380164|19.587714|36.858105| |2.494026|3.058369|0.084107|3.107528|3.789468|5.232233|5.024642|50.325570|14.403929|7.892510|6.946103|10.996711|14.529841|53.358707| |1.886197|2.204130|0.061241|2.285619|2.707870|3.245190|3.027229|25.707293|4.998924|4.291896|4.872410|9.669660|10.778063|10.031198|388.023441| |1.741990|2.018145|0.056354|2.141680|2.552349|2.894767|2.609583|20.498704|3.843636|3.712421|4.607840|9.169341|6.916450|6.528348|74.816786|36.858105| 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|1.235539|1.369899|0.038775|1.443321|1.632323|1.702189|1.569223|11.573615|1.901267|1.930797|2.216891|3.429148|2.401285|2.826618|19.358913|3.551790|4.196040|6.454330|8.056948|7.158005|6.032243|4.959081|5.371239|12.690199|12.722060|36.858105| |2.683877|3.366864|0.094365|4.029691|5.912535|6.027381|4.289786|26.957332|5.250275|7.824277|14.016564|11.399446|5.458106|6.326730|27.368214|4.022937|3.067449|4.762427|3.920401|2.369141|2.139238|2.193771|2.779208|2.285653|1.970007|2.238904|53.358707| |7.537385|12.411938|0.247915|7.601521|6.323152|7.524974|12.666516|47.693578|4.808314|5.045284|3.726278|4.223392|3.110115|4.952475|17.429078|2.163881|1.859434|3.178189|2.323016|1.511761|1.451954|1.456078|1.907603|1.430333|1.296107|1.400828|4.568125|36.858105| |17.546983|8.780585|0.214378|6.800314|4.547518|3.852989|4.087653|21.620103|2.692966|2.977953|2.570533|2.990500|2.108471|3.088795|12.564922|1.658050|1.465937|2.492082|1.891541|1.256050|1.205608|1.209617|1.590157|1.218213|1.123008|1.209984|3.512716|5.479833|0.500000| |17.542813|8.773482|0.212004|5.468923|4.048907|3.862358|4.538585|24.664250|2.859819|3.013630|2.525703|2.985995|2.166857|3.266349|12.948509|1.668108|1.478776|2.538344|1.888555|1.254913|1.214116|1.210786|1.593119|1.205077|1.110750|1.192846|3.315338|6.915924|0.301698|0.500000| |17.530830|8.777134|0.173493|6.833882|4.491158|4.078306|4.612448|24.302000|2.898584|3.127209|2.631532|3.078480|2.207747|3.295926|13.118900|1.703216|1.503728|2.573675|1.921401|1.274681|1.220742|1.238766|1.637455|1.226661|1.125836|1.205676|3.498713|6.768401|0.301464|0.301492|0.500000| |7.000316|8.810766|0.210489|17.538255|8.853774|5.539582|4.946258|24.177656|3.283701|3.999840|3.486093|3.823182|2.570336|3.665909|14.765717|1.985929|1.714434|2.863408|2.216515|1.449264|1.368256|1.389540|1.818220|1.411903|1.285462|1.398822|5.027111|5.513966|0.207820|0.141588|0.174549|0.500000| |6.792313|8.868604|0.174541|17.511688|8.855640|6.603981|6.236687|28.998738|3.799862|4.553551|3.753967|4.114623|2.825300|4.135196|16.002134|2.102135|1.803458|3.033851|2.297362|1.496805|1.408210|1.450907|1.910115|1.441711|1.303488|1.408444|5.116476|7.011976|0.165381|0.139823|0.201999|0.303218|0.500000| |4.481119|6.526983|0.197545|8.835732|17.472256|8.900327|6.103717|29.461799|4.480127|6.262922|5.449118|5.410750|3.446242|4.808765|18.660578|2.518677|2.100774|3.442471|2.700313|1.724286|1.622159|1.621670|2.090505|1.671865|1.502296|1.666597|8.138467|5.277448|0.121505|0.106157|0.110168|0.221257|0.174468|0.500000| |4.073914|5.504807|0.141120|8.865329|17.544833|8.898750|5.834878|29.075366|4.590835|6.628744|5.965720|5.786358|3.610423|4.955785|19.395988|2.638806|2.182452|3.569629|2.792953|1.777351|1.644686|1.697186|2.206222|1.721300|1.532567|1.686242|9.255700|4.897037|0.108128|0.094914|0.109188|0.208113|0.222101|0.302710|0.500000| |1.779911|2.074434|0.058633|2.205053|2.662864|2.986882|2.649737|20.352403|3.831855|3.835121|4.932985|9.760803|6.584698|6.257440|56.270594|17.624697|8.864022|10.728521|9.979060|4.719717|4.088113|3.897511|4.515240|4.036537|3.144356|3.768054|6.024094|2.195154|0.047319|0.047291|0.047923|0.057126|0.059288|0.074491|0.076137|0.500000| |1.766799|2.045319|0.056550|2.209770|2.642890|2.957280|2.626981|20.177893|3.784598|3.780670|4.818884|9.421982|6.450383|6.179425|56.248895|17.594041|8.938097|11.258912|9.395823|4.626642|3.740362|4.282459|5.159049|3.924122|3.007865|3.392827|5.895514|2.180178|0.046779|0.046621|0.048313|0.056980|0.060849|0.071601|0.077600|0.303274|0.500000| |1.480965|1.677525|0.047150|1.788038|2.081369|2.230062|2.017454|15.127371|2.626676|2.659781|3.213783|5.407270|3.720771|4.058085|31.889738|7.645562|9.377565|10.873042|26.080721|9.089830|5.922814|6.152994|6.369714|7.965131|5.010934|6.416376|4.290146|1.743339|0.039833|0.039424|0.040218|0.047296|0.048634|0.058249|0.060319|0.222333|0.199912|0.500000| |1.263818|1.406078|0.039847|1.452986|1.639472|1.762697|1.657257|12.675567|2.080152|2.027763|2.276111|3.623616|2.702960|3.207064|23.728036|4.127666|5.561196|9.438278|9.482121|8.821049|17.592413|5.596350|5.818108|6.736084|5.997286|6.640274|2.971027|1.468465|0.034018|0.034219|0.034203|0.038593|0.039375|0.046183|0.046226|0.116899|0.099619|0.161996|0.500000| 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