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1.7984 1.9076 1.8792 2.3725 2.1979 9.1637 13.6281 6.4546 6.3239 6.9327 6.9176 6.7466 6.9989 7.0404 7.0531 7.0636 7.1397 7.0742 7.5181 7.7017 8.9556 9.0554 1.5446 1.4481 0.1168 2.3732 4.1931 1.3773 0.4800 9.9696 2.0257 10.2937 11.8472 11.4137 3.9382 0.8340 5.6475 3.3420 21.0071 10.8950 12.8372 19.2977 24.5403 25.0841 44.4465 12.4761 19.9557 40.9729 22.4455 7.5602 18.0299 27.3011 9.6852 14.8923 3.1363 31.1809 15.3744 5.0255 86.1817 1.5903 10.8197 11.9945 30.9329 42.1069 16.4806 15.2248 3.7011 13.7800 11.2508 76.0663 26.4156 10.7748 33.5537 4.9022 18.7590 12.3747 3.3895 17.2410 25.5882 2.9534 32.4277 298.5021 24.9567 38.8510 24.5777 29.1048 36.1537 31.9004 15.9603 10.4380 30.4853 19.6440 9.9479 33.4200 16.9127 0.6410 1.9004 0.5936 5.6712 1.3931 0.8177 3.1699 0.5742 1.3908 1.9462 0.5927 1.5146 2.0239 2.6077 5.9636 1.8757 3.3368 4.1875 4.1861 6.3823 4.1365 5.5071 6.4040 4.3405 8.4523 5.2923 13.6514 2.8822 3.5020 13.4482 2.2418 4.3588 1.2916 3.7020 8.3225 4.7569 2.2834 4.1673 6.2680 1.9602 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0.8280 0.8507 0.8521 0.7767 0.8569 0.4053 0.5360 0.7861 0.8525 0.8553 0.8570 0.8508 0.4050 0.8290 0.6397 0.5474 0.6506 0.4556 0.8219 0.4761 0.6127 0.4548 0.8325 0.2287 0.5057 0.6189 0.7454 0.7766 0.8092 0.8092 0.7950 0.4846 0.3404 0.3713 0.1005 0.8452 0.6291 0.2091 0.7267 0.6007 0.8022 0.4853 0.4100 0.2389 0.7184 0.7932 0.4880 0.4185 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 6 6 7 6 7 6 6 6 6 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 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 1.00783 1.00783 1324.33535 2758.38985 3240.68023 0.99998 0.00397 0.00453 -0.00400 0.99996 0.00855 -0.00450 -0.00857 0.99995 1 0.06540 0.03140 0.02673 1.36275 0.65427 0.55690 69.57 110.24 133.30 151.87 182.77 234.52 275.17 333.74 346.06 391.13 454.18 481.42 531.83 636.40 703.45 768.67 905.77 944.58 1086.74 1198.04 1247.06 1288.67 1329.16 1358.68 1367.28 1454.12 1503.41 1526.49 1578.27 1580.72 1629.71 1642.37 1680.02 1717.18 1737.78 1747.28 1768.61 1808.64 1821.85 1867.46 1889.77 1943.39 1975.83 1995.57 2017.52 2069.03 2087.44 2109.06 2160.27 2242.46 2257.10 2278.59 2289.06 2328.91 2337.57 2359.15 2385.32 2408.10 2689.37 2717.30 4601.99 4619.79 4703.29 4711.59 4738.81 4747.27 4751.99 4775.93 4780.43 4794.30 4813.93 4861.04 4922.82 5405.17 5435.84 0.251444 0.263637 0.264582 0.212588 -512.511339 -512.499145 -512.498201 -512.550195 1.743887D-04 MUNgauss RevisionA2.1 retrievium 03-Jan-2023 GDB_13 Smiles: CC1N(C=N)C1(CC1CN1)C=C RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 24.425660 17.483986 36.929879 25.077730 7 6 7 5 2 |36.858105| |12.618435|36.858105| |7.515677|13.305411|53.358707| |5.216975|7.734366|18.690091|36.858105| |4.848610|6.591640|11.195249|15.214838|53.358707| |7.104695|12.751480|17.836040|7.537558|7.552883|36.858105| |5.965884|7.225393|10.335154|5.119678|5.440350|12.485257|36.858105| |4.262747|5.002897|8.290593|4.734390|4.951124|7.498368|12.581018|36.858105| |3.366396|3.696399|5.649066|3.475419|3.868376|4.918442|7.344941|12.942852|36.858105| |3.342967|3.944036|6.247683|3.983401|4.322239|5.634192|7.346566|13.135431|13.133316|53.358707| |4.880537|7.489973|10.069814|6.259630|6.817641|12.642659|7.470452|5.856799|4.345630|7.464645|36.858105| |3.762232|5.255464|8.026104|5.897346|6.442958|7.537520|5.613153|5.355708|4.157940|7.737540|14.447375|36.858105| |17.560608|8.944035|8.659908|4.993145|6.859288|5.420889|4.548451|3.555031|2.883490|3.922283|4.086044|3.318123|0.500000| |17.538762|8.861092|7.605326|4.194335|5.422173|6.035892|5.405003|3.842756|3.174684|4.254491|4.572992|3.504259|0.301225|0.500000| |17.612179|8.805415|9.587068|4.827039|5.848136|6.568981|6.496223|4.708081|3.715483|4.799534|4.409412|3.518823|0.302497|0.300213|0.500000| |8.754088|17.662823|12.253686|7.266479|9.774678|8.799287|5.410035|4.079469|3.165514|4.699604|7.288233|5.256694|0.214441|0.206360|0.172108|0.500000| |4.186120|5.698367|12.557882|17.613165|12.554714|6.412495|4.845479|4.978789|3.663931|5.933358|5.791330|6.180884|0.110132|0.097324|0.112787|0.147696|0.500000| |3.866705|4.923989|8.207122|10.229717|25.846040|4.479704|3.426692|3.258610|2.615458|4.004841|4.291426|4.339731|0.111703|0.091483|0.098137|0.147512|0.238405|0.500000| |7.009051|7.064051|9.559369|4.696004|5.174639|8.880566|17.595785|9.012593|6.305757|7.578315|5.525870|4.346351|0.143198|0.172163|0.245636|0.142255|0.120325|0.090159|0.500000| |5.158597|5.923473|7.593502|4.149055|4.656061|8.886753|17.504968|8.877440|7.000838|9.376027|7.090641|5.301402|0.111209|0.142534|0.149407|0.134137|0.109780|0.083017|0.303366|0.500000| |4.197999|4.908276|9.025783|5.324445|5.392777|6.756960|8.739173|17.687387|8.692007|12.227701|5.171712|4.943774|0.100369|0.101249|0.130603|0.111130|0.162675|0.099259|0.210635|0.172561|0.500000| |2.970839|3.189798|4.933444|3.147330|3.555329|4.009390|5.426584|8.575232|17.709764|12.094739|3.577443|3.525421|0.072510|0.077426|0.091693|0.076953|0.093581|0.067808|0.140215|0.140793|0.209875|0.500000| |3.307322|3.524954|5.072545|3.100779|3.543654|4.550797|6.877240|8.682430|17.671721|11.897255|4.092157|3.788076|0.078088|0.089510|0.101023|0.084592|0.088258|0.066316|0.170618|0.211125|0.171432|0.292486|0.500000| |3.324807|3.968843|5.943921|3.791743|4.203399|5.742116|7.193933|9.322161|9.317331|25.911238|6.183963|6.351077|0.079065|0.088537|0.094933|0.098574|0.112013|0.079197|0.146602|0.214244|0.182326|0.181663|0.226768|0.500000| 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