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1.7467 1.6738 1.6822 1.7716 2.1821 11.1109 19.9068 6.2784 6.4168 6.4936 6.4557 6.8232 6.8664 6.8934 6.9143 7.1135 7.1018 7.2410 7.2083 9.2315 8.6595 9.4606 0.1987 0.1927 0.6611 0.3533 40.5000 3.7181 0.1327 0.6660 0.8213 6.1922 1.7306 6.8084 2.1143 0.7870 2.2308 3.5344 1.4567 19.3429 4.7315 26.4913 38.9396 43.8772 4.0555 144.4709 92.0759 6.4166 1.7670 0.9302 36.9881 0.1765 9.2380 4.4963 24.4998 15.2051 2.0925 2.8663 13.3736 0.7385 7.0979 44.7012 24.7018 8.4617 12.7916 6.6702 3.8527 2.7436 7.1444 0.4550 3.2369 9.3996 4.8300 0.1851 15.3371 0.3421 4.2103 1.8491 0.9743 28.0274 49.5855 16.0243 19.1773 48.0365 41.3550 49.9477 24.5056 16.7789 45.9000 95.5307 14.0949 15.1387 1.9821 30.1711 83.0201 0.2892 3.2661 5.7760 2.7919 5.6295 2.7193 1.7030 3.3224 5.1085 0.6008 2.1163 1.2371 4.5388 3.0840 8.3668 2.9753 6.4496 7.1399 2.3137 5.4748 7.7954 14.2877 6.0351 1.9917 14.4895 8.1302 22.1534 16.0980 24.8709 6.8660 9.6311 30.5396 8.9705 3.9257 3.4900 6.7137 15.3117 22.2795 24.4836 20.5698 1.6904 55.7342 14.5413 3.5893 5.2930 6.1765 7.0631 7.2860 39.8745 11.5566 4.9880 4.4352 2.4756 1.1027 17.1479 17.0946 12.9517 9.4467 15.3377 6.8053 592.1699 706.7782 33.5640 112.7259 55.3940 190.0173 72.8713 35.5971 88.1081 87.5967 81.9492 25.9256 107.5459 1.2673 16.4183 85.5470 49.5289 0.7421 0.7383 0.7460 0.6849 0.5790 0.6753 0.4890 0.7335 0.6483 0.5684 0.3145 0.3890 0.6738 0.2542 0.7045 0.6119 0.4211 0.4923 0.6984 0.7122 0.6084 0.7465 0.2311 0.5937 0.5139 0.3882 0.5885 0.7083 0.7098 0.3445 0.7035 0.7180 0.7335 0.4279 0.7151 0.5285 0.4558 0.3275 0.7408 0.3934 0.4971 0.7288 0.1190 0.3328 0.2103 0.5084 0.3632 0.3815 0.7470 0.7087 0.5653 0.5091 0.2592 0.7289 0.7146 0.7497 0.7431 0.4704 0.3083 0.3175 0.3671 0.1571 0.3376 0.0676 0.5579 0.6508 0.7500 0.7028 0.2421 0.2668 0.2810 0.3438 0.2346 0.1313 0.7219 0.8519 0.8495 0.8545 0.8130 0.7334 0.8062 0.6568 0.8462 0.7866 0.7248 0.4785 0.5601 0.8051 0.4054 0.8267 0.7592 0.5926 0.6598 0.8224 0.8319 0.7565 0.8549 0.3755 0.7450 0.6789 0.5593 0.7409 0.8292 0.8303 0.5124 0.8260 0.8359 0.8463 0.5994 0.8339 0.6916 0.6262 0.4934 0.8511 0.5647 0.6641 0.8432 0.2126 0.4994 0.3475 0.6741 0.5329 0.5523 0.8552 0.8295 0.7223 0.6747 0.4117 0.8432 0.8336 0.8570 0.8526 0.6398 0.4713 0.4820 0.5370 0.2716 0.5048 0.1266 0.7162 0.7885 0.8571 0.8254 0.3898 0.4213 0.4387 0.5117 0.3801 0.2322 0.8385 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 6 6 6 6 6 6 6 6 7 6 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 12.00000 12.00000 14.00307 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 758.94472 4407.94709 4708.49863 0.99993 -0.01056 -0.00456 0.01062 0.99983 0.01487 0.00440 -0.01492 0.99988 1 0.11412 0.01965 0.01840 2.37796 0.40943 0.38329 88.19 110.86 162.56 202.20 255.17 300.38 334.51 376.18 403.90 454.15 496.24 613.55 617.56 643.79 714.61 780.43 851.26 980.34 989.59 1096.34 1102.56 1166.40 1287.14 1332.22 1349.85 1388.20 1391.78 1456.41 1478.21 1504.08 1570.80 1576.82 1594.61 1612.74 1681.71 1683.22 1743.43 1785.36 1822.96 1835.10 1890.23 1930.04 1984.37 2005.12 2066.83 2077.34 2094.90 2110.30 2146.85 2170.98 2220.53 2252.20 2304.96 2357.48 2363.75 2364.63 2377.36 2634.19 2682.82 3456.83 4594.47 4602.37 4606.48 4618.68 4663.75 4672.23 4686.04 4694.27 4783.36 4788.65 4822.02 4828.97 5272.82 5379.02 5513.36 0.251530 0.263192 0.264136 0.213893 -479.364054 -479.352392 -479.351448 -479.401691 1.685158D-04 MUNgauss RevisionA2.1 retrievium 29-Sep-2022 GDB_13 Smiles: CC1CC2C(C=CC#C)C2(N)C1 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 19.280307 14.284978 48.807661 23.777189 6 6 6 |36.858105| |12.480242|36.858105| |7.400749|12.332200|36.858105| |5.045994|7.845406|12.553611|36.858105| |4.347308|6.663399|7.341654|12.557892|36.858105| |3.252744|4.394236|4.887665|7.383862|12.892903|36.858105| |2.825364|3.646881|3.874655|5.054862|7.682885|14.358993|36.858105| |2.337481|2.875226|3.064421|3.835123|4.992760|7.827390|13.253557|36.858105| |2.042980|2.442661|2.596336|3.150367|3.833806|5.379265|7.253273|16.019509|36.858105| |5.028277|7.777029|7.783133|12.809325|12.517797|7.330674|5.061997|3.831300|3.145395|36.858105| |3.889460|5.088835|5.158352|7.415893|7.329437|6.250169|4.509720|3.699541|3.133800|13.283318|53.358707| |7.407677|12.346059|7.812598|7.856266|7.411241|4.883089|3.898739|3.069593|2.596480|12.516016|10.366898|36.858105| |17.537558|8.781713|6.705639|4.476251|3.881141|2.994681|2.656503|2.219969|1.952552|4.171599|4.490095|5.423484|0.500000| |17.540065|8.782621|5.420291|4.188267|3.888952|2.994309|2.662584|2.221751|1.952882|4.463504|4.895998|6.707168|0.301746|0.500000| |17.536731|8.786448|6.715532|4.805382|3.944190|3.042359|2.615009|2.203485|1.945167|4.801077|5.340477|6.726928|0.301298|0.301426|0.500000| |8.969653|17.536979|8.862174|6.620430|6.750715|4.491095|3.900779|3.014645|2.537334|6.548567|6.044966|8.845609|0.214462|0.214338|0.174110|0.500000| |6.250531|8.662803|17.542166|8.709027|6.303723|4.545224|3.791479|3.022848|2.571531|5.720989|5.604487|5.655335|0.180350|0.132615|0.152181|0.222295|0.500000| |7.143182|8.761989|17.513006|8.927960|5.463821|4.054763|3.273833|2.701961|2.343423|6.336870|6.503602|6.525446|0.182104|0.142778|0.210393|0.175132|0.302136|0.500000| |4.096617|5.562212|8.491174|17.673098|8.569098|6.950514|4.795488|3.850164|3.222637|8.510293|9.139781|5.648517|0.104466|0.096250|0.113002|0.134992|0.193691|0.211513|0.500000| |4.594929|7.148880|6.924641|8.542897|17.688992|8.865674|7.167325|4.653796|3.606342|8.530227|7.492149|7.033342|0.115942|0.116443|0.109945|0.237688|0.179372|0.139473|0.171414|0.500000| |2.986563|3.886137|4.451332|6.800019|8.684185|17.691636|9.215634|7.218026|5.407397|6.678148|9.051560|4.397964|0.076367|0.076117|0.079911|0.105703|0.113335|0.108274|0.204636|0.171183|0.500000| |2.895717|3.726175|3.802410|4.623759|7.006061|9.116258|17.694448|8.890496|5.876547|4.654419|5.419088|3.856777|0.076306|0.076731|0.072901|0.115989|0.105761|0.087992|0.116735|0.216111|0.174494|0.500000| |1.836933|2.153937|2.282068|2.708175|3.172553|4.178598|5.172407|8.482552|18.029224|2.703301|3.720432|2.280250|0.048985|0.048974|0.048907|0.061789|0.062930|0.058093|0.077533|0.083481|0.119519|0.124212|0.500000| |3.470690|4.424120|4.271706|5.749491|6.580101|6.170427|4.702128|3.908138|3.312195|9.391658|25.883867|6.471689|0.082686|0.092270|0.095391|0.113028|0.099081|0.108493|0.145190|0.145488|0.178044|0.115383|0.080038|0.500000| |3.428134|4.359154|4.791160|7.142601|6.643267|6.430223|4.547119|3.866840|3.310184|9.346780|25.944895|5.722165|0.083308|0.087042|0.097058|0.107303|0.109569|0.126650|0.208514|0.136366|0.216743|0.107343|0.080397|0.327000|0.500000| |7.128450|8.752781|6.523914|6.370476|5.507736|4.057595|3.295448|2.709147|2.345782|9.009518|9.994468|17.543173|0.142604|0.181514|0.210210|0.174756|0.133855|0.175709|0.141187|0.141006|0.107219|0.089144|0.058096|0.168400|0.155644|0.500000| |6.252634|8.664702|5.653814|5.770075|6.382075|4.540886|3.831860|3.032403|2.572553|8.694287|8.754752|17.526940|0.132606|0.180346|0.152366|0.221620|0.126879|0.133856|0.123684|0.183680|0.111438|0.108437|0.062863|0.173341|0.135581|0.302065|0.500000| 479.269331 -2438.956157 888.329632 -69.165456 -1140.522651 660.907068 -479.615583 2.000722 4038000000000001 4192047AD7FFFFFF 412A350FC5D1745C 40A4480000000000 BBD79CA100000000 40E2BF7FFFFFFFFF