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0.8302 0.5485 0.2033 2.1807 0.3928 0.8264 1.1460 3.9359 1.5667 0.1334 0.3329 0.7665 8.3161 29.5059 30.0122 14.5431 2.5566 64.3273 22.4976 3.2258 0.3460 0.9327 13.2764 1.7589 0.6037 0.2912 1.1666 20.0780 3.0383 1.0404 4.2404 27.3942 2.9120 5.2191 1.3470 0.0917 1.6686 1.1021 0.9627 5.8063 0.7434 37.7181 0.5897 2.1341 9.6416 0.7907 2.2764 7.1215 12.5031 0.7671 1.3650 0.0824 0.2234 0.4124 5.2450 64.2354 53.2722 60.1109 93.5994 23.3594 48.8728 36.1427 10.1643 38.1976 1.4670 15.5793 29.9074 12.5732 0.4555 4.1211 3.4981 4.3862 2.3267 3.6214 1.4391 1.7409 3.0124 1.8760 2.9065 4.0019 3.9456 6.2960 0.9884 2.8778 5.9338 3.9241 2.1769 7.3541 3.5237 5.0571 3.8263 6.3532 7.8936 4.8224 1.6300 3.5782 7.9296 2.9258 3.5500 4.5899 7.3015 6.9310 3.3026 5.5076 17.2382 29.3474 3.2638 13.1070 6.6305 1.7095 12.3475 0.8554 2.3550 1.1959 7.7182 4.9924 4.6984 1.2425 11.4612 7.0096 10.1936 59.4116 2.4340 56.0914 83.3098 70.9093 107.7717 231.7279 51.6471 71.6218 41.1165 68.7594 146.8359 88.4983 85.6371 89.9519 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 824.44188 2461.50668 2571.38912 0.99999 -0.00373 -0.00098 0.00375 0.99982 0.01875 0.00091 -0.01876 0.99982 1 0.10506 0.03519 0.03368 2.18905 0.73319 0.70185 125.01 201.71 260.14 394.14 443.05 488.25 524.67 622.11 744.16 791.62 846.52 895.71 955.65 1171.90 1178.04 1199.03 1230.28 1248.00 1261.03 1280.07 1306.45 1312.72 1418.36 1443.62 1515.10 1550.51 1563.20 1567.75 1573.20 1603.02 1632.64 1666.34 1714.95 1742.57 1767.51 1774.35 1783.97 1821.55 1878.11 1950.68 1988.26 2035.21 2045.92 2069.22 2100.31 2123.83 2164.98 2195.81 2208.69 2245.80 2360.86 2375.59 2411.68 2523.14 2619.66 2690.81 4632.84 4647.06 4652.67 4683.29 4703.27 4720.93 4762.75 4785.38 4822.33 4862.25 4877.50 4903.34 4921.05 0.232099 0.240663 0.241608 0.198331 -478.210746 -478.202182 -478.201238 -478.244514 1.451484D-04 MUNgauss RevisionA2.1 retrievium 09-Apr-2022 GDB_13 Smiles: C1C2CN1CC1(C=CC=C1)C=C2 RHF 6-31G(d) (6D,10F) C1 159.104799 |X|Y|Z| 35.043565 18.154921 16.617342 21.947652 12 6 7 11 1 |36.858105| |12.353429|36.858105| |9.218666|12.346661|36.858105| |12.901376|8.910865|12.900804|53.358707| |7.740268|6.314237|7.637148|17.872449|36.858105| |5.877320|5.977085|6.321761|9.875171|12.110897|36.858105| |4.425002|4.225505|4.249304|6.781452|7.612567|12.520266|36.858105| |3.483283|3.454386|3.605764|5.423317|5.580908|8.107496|14.372635|36.858105| |3.445441|3.602670|3.980825|5.601729|5.521026|8.103491|8.349199|12.900963|36.858105| |4.304976|4.695659|5.462691|7.381407|7.385022|12.477230|8.145492|8.341125|14.366069|36.858105| |6.173966|7.541021|6.301269|8.390740|7.182075|12.471851|7.651080|5.669700|5.694759|7.732937|36.858105| |7.553107|12.630266|7.499078|8.755122|6.032890|7.383185|5.123812|4.087745|4.205416|5.509409|14.397851|36.858105| |17.587730|8.459952|6.343775|11.914568|7.321951|5.932727|4.842848|3.657563|3.431738|4.125825|6.317913|7.114168|0.500000| |17.553319|8.615094|7.303079|12.272326|5.740759|4.442327|3.575749|2.933973|2.914158|3.519978|4.589394|5.526852|0.299304|0.500000| |8.437715|17.575467|8.442967|8.470866|4.666241|4.498923|3.437945|2.913632|3.041702|3.798862|5.619093|8.852658|0.179115|0.210739|0.500000| |7.326057|8.640140|17.560502|12.285408|5.684236|4.686836|3.452152|3.028745|3.332150|4.307857|4.659356|5.505382|0.144527|0.195073|0.211626|0.500000| |6.330998|8.439026|17.628154|11.878051|7.123785|6.818860|4.426680|3.917472|4.638298|6.826619|6.533725|6.998380|0.139026|0.144191|0.179307|0.300646|0.500000| |7.314249|5.355784|5.708692|12.771379|17.588877|8.769045|7.584543|5.305708|4.728802|5.598083|6.063936|5.201101|0.224703|0.157345|0.115449|0.128221|0.143244|0.500000| |5.653395|4.915277|6.393158|12.531764|17.578679|8.853237|6.616850|5.550292|5.818230|7.422065|5.465137|4.669787|0.146280|0.129565|0.107800|0.144322|0.180350|0.305083|0.500000| |4.383330|3.977299|3.819004|6.273691|6.561127|8.342957|17.731427|8.869717|5.722160|5.639848|6.467642|4.726557|0.141988|0.099719|0.091466|0.088140|0.105627|0.211472|0.154308|0.500000| |2.965459|2.912625|3.002187|4.493153|4.365466|5.613027|8.878222|17.736908|8.407205|5.766343|4.408525|3.380437|0.087220|0.071183|0.069995|0.072023|0.089198|0.120701|0.122533|0.203030|0.500000| |2.922789|3.078155|3.414731|4.679664|4.311878|5.610363|5.770004|8.408286|17.736362|8.879289|4.431162|3.503863|0.080190|0.070508|0.074304|0.082201|0.110760|0.105148|0.129359|0.122683|0.196322|0.500000| |4.157761|4.798172|5.989966|7.201692|6.251534|8.298059|5.638338|5.725381|8.896254|17.758654|6.571150|5.338423|0.105889|0.096530|0.110055|0.133248|0.235470|0.131117|0.179226|0.120621|0.122777|0.203859|0.500000| |4.660263|5.482106|4.697036|6.241222|5.346687|8.723104|7.311797|5.858321|5.672636|6.760514|17.680181|9.261635|0.136632|0.102890|0.125793|0.103587|0.138192|0.134195|0.122601|0.175279|0.130127|0.125409|0.158207|0.500000| |5.710409|8.621568|5.549068|6.504580|4.512280|5.421525|4.248194|3.547206|3.620813|4.451266|9.268941|17.678436|0.155716|0.128256|0.222048|0.125260|0.147738|0.113589|0.102779|0.112077|0.084258|0.086638|0.121805|0.228325|0.500000| 478.169561 -2512.268504 925.571265 -68.470630 -1176.998309 698.555466 -478.442843 2.000572 4065FFFFFFFFFFF7 419B70EF3FFFFFF8 41346BDBB88EE236 411E848000000002 4048000000000000 41D95ADFF9FFFFFC