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0.8254 0.8461 0.8536 0.7926 0.7010 0.8566 0.8463 0.5389 0.8571 0.8564 0.4050 0.4704 0.8492 0.1463 0.4085 0.2760 0.2008 0.7945 0.8563 0.8528 0.6429 0.7166 0.6081 0.8548 0.7910 0.6260 0.7458 0.6852 0.7473 0.7506 0.8245 0.7214 0.8229 0.5318 0.8313 0.8498 0.7677 0.8076 0.7799 0.7577 0.8120 0.8562 0.5241 0.8539 0.6418 0.6319 0.8569 0.8571 0.7391 0.7379 0.7812 0.8545 0.7115 0.8470 0.8194 0.2517 0.3807 0.7791 0.6629 0.1393 0.0944 0.0620 0.8161 0.8531 0.7834 0.7695 0.8056 0.8427 0.8540 0.8494 0.1909 0.5073 0.3998 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 6 6 6 6 7 6 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 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 1.00783 1.00783 1.00783 1541.01167 2036.09702 2556.90032 0.99913 0.04169 -0.00137 -0.04156 0.99780 0.05155 0.00352 -0.05145 0.99867 1 0.05621 0.04254 0.03387 1.17114 0.88637 0.70583 59.41 145.71 186.07 238.68 274.42 343.48 367.00 390.47 420.88 454.43 497.73 514.22 564.48 632.39 670.29 741.61 827.92 881.36 930.10 966.55 1026.00 1143.82 1230.43 1273.81 1284.86 1340.45 1394.68 1404.50 1464.42 1532.00 1574.05 1594.46 1606.55 1659.24 1689.83 1701.90 1739.19 1760.15 1800.95 1864.75 1899.61 2008.42 2075.53 2128.52 2154.36 2186.80 2206.57 2228.81 2250.65 2261.40 2269.61 2279.50 2347.22 2358.70 2359.67 2368.03 2377.45 2383.95 2398.55 2648.66 2740.92 2753.98 4556.90 4589.73 4609.73 4622.62 4640.48 4681.97 4711.58 4712.46 4734.96 4743.36 4788.05 4794.98 4832.05 4833.72 5319.69 5522.31 0.265339 0.277083 0.278028 0.228098 -496.564345 -496.552600 -496.551656 -496.601586 1.674660D-04 MUNgauss RevisionA2.1 retrievium 22-Nov-2022 GDB_13 Smiles: CC1C=CNC(=N)C=C(C)C1C RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 30.654699 25.685672 19.206955 24.729509 8 6 7 7 1 |36.858105| |12.359393|36.858105| |7.391981|12.583840|36.858105| |6.072034|7.478714|14.445675|36.858105| |6.118031|6.206111|7.868406|13.591206|53.358707| |6.021016|5.867686|6.070924|7.612813|18.826491|36.858105| |5.061529|4.498855|4.420078|5.228631|11.128638|15.074871|53.358707| |5.339327|6.031104|5.856396|6.306438|10.443499|12.737329|11.049399|36.858105| |5.570777|7.216987|6.196138|5.648381|7.828952|7.319182|7.405689|14.367006|36.858105| |3.940241|4.823491|4.368894|4.058498|5.524403|4.880934|5.575236|7.850042|12.539491|36.858105| |7.297233|12.305947|7.546913|5.646153|7.020959|5.661911|6.008237|7.354341|12.483112|7.514945|36.858105| |6.344485|7.487309|4.900910|3.993152|5.294279|4.389641|5.192796|5.321950|7.549469|6.186147|12.364628|36.858105| |17.564831|8.791583|7.056274|6.157711|8.235912|5.331120|6.277393|4.450569|4.429276|3.303750|5.400366|4.712074|0.500000| |17.569716|8.809466|5.498817|4.552069|6.205579|4.675290|5.721285|4.420015|4.812327|3.652638|6.470703|6.859341|0.302697|0.500000| 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|4.135386|4.510680|4.511087|4.967615|8.163711|9.053262|10.054023|17.714324|9.305775|7.542285|5.426086|4.354928|0.099762|0.099535|0.133354|0.101163|0.105391|0.118333|0.135196|0.150708|0.500000| |3.424558|4.003661|3.843077|3.785805|5.322160|4.766458|5.609010|7.539310|8.807063|17.602459|5.484551|4.657971|0.082160|0.087575|0.101781|0.096230|0.096919|0.093998|0.091784|0.094645|0.244932|0.500000| |3.743662|4.347349|3.747472|3.450016|4.773747|4.227591|5.112968|6.146468|8.784465|17.555044|6.629633|6.717527|0.086619|0.100563|0.109254|0.107346|0.094607|0.083728|0.083176|0.087534|0.166317|0.302546|0.500000| |3.621944|4.628766|4.331514|3.897307|5.007844|4.120549|4.695312|5.950179|8.822664|17.528358|6.990902|5.647885|0.086178|0.094067|0.100965|0.116003|0.114276|0.096513|0.085857|0.082330|0.156471|0.301511|0.302786|0.500000| 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