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298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 6 6 6 6 6 7 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 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
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MUNgauss RevisionA2.1 retrievium 12-Jun-2022 GDB_13 Smiles: CC1CCC2(C)C(CN3CC3)N12 RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 25.013007 17.422912 37.425436
25.360113 10 6 7 8 2
|36.858105| |12.507566|36.858105| |7.344559|12.321119|36.858105| |5.049047|7.797305|12.356202|36.858105| |5.204098|8.016266|7.786261|12.455677|36.858105| |3.828179|5.238858|5.049593|7.347970|12.613149|36.858105| |5.828658|7.482054|6.435791|7.413085|12.920903|7.339112|36.858105| |5.541023|5.995885|5.942520|6.130704|7.154061|4.869387|12.573965|36.858105| |3.898434|4.238196|4.453165|5.061343|5.698920|4.489614|7.900856|13.118203|53.358707| |3.330488|3.391576|3.549645|3.775042|4.006133|3.355766|5.123640|7.722794|18.016754|36.858105| |3.307874|3.445497|3.419231|3.767831|4.389808|3.818681|5.941073|7.703040|17.994732|12.910364|36.858105| |7.633997|13.018343|7.820492|7.825387|13.105878|7.480233|13.060358|7.122391|6.804555|3.750640|4.102282|53.358707| |17.539342|8.835595|6.651447|4.448635|4.260870|3.292327|4.474694|4.416603|4.519596|2.933380|2.846809|7.577126|0.500000| |17.568522|8.839041|5.411476|4.210208|4.649870|3.639885|5.311346|4.811732|4.809196|3.063976|3.146486|9.551856|0.301034|0.500000| |17.563369|8.757224|6.651399|4.833016|4.969754|3.627895|6.131441|6.766831|6.122397|3.909941|3.767396|9.138010|0.301839|0.301252|0.500000| |8.991806|17.541059|8.881997|6.485775|6.590002|4.978474|5.643301|4.518472|4.724127|2.857616|2.932859|12.813204|0.216668|0.215475|0.174002|0.500000| |6.101471|8.726302|17.562984|8.699761|5.783737|4.308589|4.760461|4.451033|4.877608|2.990079|2.869781|7.892831|0.173972|0.131149|0.148014|0.228346|0.500000| |7.126574|8.699955|17.583697|8.702527|6.171654|4.212240|5.957676|6.545930|6.564147|3.957814|3.609735|8.498129|0.185047|0.142319|0.206603|0.176537|0.305063|0.500000| |4.242638|6.258801|8.757741|17.549520|8.895810|7.210114|5.497263|4.567184|5.469963|3.151382|3.176222|8.394655|0.108437|0.101974|0.109487|0.166379|0.225458|0.176912|0.500000| |4.279447|5.746367|8.653439|17.562648|8.728663|6.095379|6.541148|6.295404|7.804705|4.238880|4.058057|7.990573|0.106969|0.100281|0.120664|0.133948|0.186899|0.222117|0.303260|0.500000| |3.284219|4.265267|4.423930|6.590891|8.865263|17.533825|6.101028|4.550842|6.234511|3.435718|3.899871|7.540360|0.080216|0.086003|0.088952|0.111333|0.106928|0.107241|0.183744|0.172511|0.500000| |3.653753|4.706093|4.222529|5.421460|8.864852|17.582114|7.005900|4.600221|5.822434|3.264616|3.880594|9.514645|0.086435|0.100556|0.096647|0.125330|0.101179|0.101351|0.143966|0.130679|0.300696|0.500000| |3.638213|5.021906|4.861388|6.706491|8.857617|17.534020|5.535114|3.988783|4.953964|2.854783|3.147321|8.726928|0.089427|0.096594|0.092864|0.143634|0.122396|0.109498|0.212233|0.149217|0.300821|0.301347|0.500000| |4.765684|5.594216|4.751653|5.431299|8.802131|6.982892|17.652976|8.902396|9.789939|4.934419|6.460157|12.417460|0.104752|0.130185|0.138244|0.128801|0.105285|0.123948|0.123343|0.138733|0.164561|0.217451|0.144161|0.500000| |5.924770|6.416752|7.363071|6.896512|6.619852|4.445914|8.752211|17.671665|12.653732|6.680299|5.765309|8.785925|0.136293|0.132680|0.205877|0.131222|0.147451|0.261861|0.137751|0.205528|0.116611|0.111798|0.105706|0.173115|0.500000| |5.792876|5.454844|4.969188|4.721658|5.459052|4.036287|8.904531|17.432673|12.271769|7.258279|7.290096|8.413752|0.126516|0.145713|0.213511|0.116855|0.108538|0.153276|0.103833|0.130365|0.103637|0.110836|0.095081|0.213214|0.302796|0.500000| |2.889465|2.978573|3.210656|3.467688|3.538877|3.064830|4.195540|5.709346|12.114465|17.705457|8.557929|4.392516|0.072455|0.073781|0.091937|0.071185|0.076986|0.099153|0.082409|0.111098|0.089454|0.081849|0.073533|0.112016|0.149981|0.145261|0.500000| |3.502903|3.389362|3.486267|3.498458|3.656586|3.024430|4.708347|7.247185|11.973010|17.659608|8.689707|4.920606|0.086185|0.089441|0.118295|0.078989|0.082113|0.110661|0.081415|0.106119|0.083850|0.082183|0.072955|0.124310|0.183806|0.220503|0.291891|0.500000| |3.459526|3.481011|3.286399|3.488919|4.175045|3.639367|5.894628|7.220968|11.963372|8.691735|17.658795|5.700991|0.081605|0.094057|0.110179|0.082529|0.076911|0.095510|0.082348|0.100105|0.099440|0.106225|0.084292|0.190259|0.147073|0.222506|0.170460|0.214444|0.500000| |2.863688|3.042622|3.045936|3.457602|4.025949|3.747570|5.012944|5.694977|12.101060|8.558329|17.707197|4.947464|0.069552|0.076417|0.087802|0.073853|0.072474|0.087403|0.083412|0.103975|0.110350|0.107024|0.085811|0.156112|0.127188|0.145835|0.205622|0.170452|0.291855|0.500000|
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