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0.6525 2.1005 0.3589 2.5042 0.7932 0.9819 1.1368 4.3962 2.0345 11.9293 9.2675 7.7066 2.3804 40.5455 53.3955 12.5794 13.8499 37.8379 27.9604 4.8614 14.6706 10.5422 1.4630 8.7550 46.2011 6.8776 26.5787 1.2351 10.3354 14.6779 2.9360 20.0661 2.8402 4.7658 2.7762 18.2466 1.4704 2.4434 18.1836 15.6550 6.9899 10.4524 4.6768 4.5341 1.4891 13.7063 5.8781 10.1067 13.7614 9.7447 1.7506 1.6611 4.9391 9.9778 12.0962 19.4218 85.1664 57.2349 31.7733 13.6796 58.3433 29.1326 19.6699 13.6965 16.4461 8.0770 15.1224 8.5717 1.2413 1.2962 1.8819 0.4089 2.1515 1.8989 2.3994 6.5479 2.8580 3.5652 4.7540 6.6594 2.2609 2.2173 3.7915 7.8954 11.5401 5.4005 6.4579 3.5523 5.3652 3.8609 12.2834 3.3494 4.9111 2.7679 2.9093 1.8917 4.0531 3.7017 5.9825 2.0742 6.3692 1.4746 2.4514 4.3318 10.2195 5.0151 13.0775 6.4240 30.4285 4.5467 15.4397 0.8791 20.2614 6.4036 5.0644 3.1255 1.2917 6.3806 25.5895 21.3984 8.7810 95.7337 18.2525 47.2638 55.8612 173.9896 161.0510 82.6808 44.7453 130.5076 31.6235 131.2900 116.2366 87.0121 25.2641 120.4636 0.7497 0.7289 0.6115 0.7361 0.6716 0.6711 0.7455 0.7431 0.3961 0.6791 0.7299 0.3609 0.2443 0.7209 0.4189 0.3908 0.2277 0.1105 0.2510 0.6376 0.3479 0.7048 0.6124 0.6914 0.7465 0.7098 0.7500 0.7499 0.5684 0.5771 0.2771 0.7277 0.6549 0.7459 0.7167 0.4155 0.6472 0.6821 0.5414 0.5047 0.6351 0.3047 0.6465 0.5017 0.7054 0.5878 0.4854 0.5500 0.7264 0.5695 0.5373 0.2884 0.6508 0.7441 0.2475 0.1674 0.7487 0.1871 0.2470 0.2198 0.6659 0.7316 0.2384 0.6865 0.1058 0.2847 0.7418 0.1195 0.2990 0.8570 0.8432 0.7589 0.8480 0.8035 0.8032 0.8542 0.8526 0.5674 0.8089 0.8439 0.5304 0.3926 0.8378 0.5904 0.5620 0.3709 0.1990 0.4013 0.7787 0.5162 0.8269 0.7596 0.8176 0.8549 0.8303 0.8571 0.8571 0.7248 0.7319 0.4340 0.8424 0.7914 0.8545 0.8350 0.5871 0.7858 0.8110 0.7024 0.6708 0.7768 0.4671 0.7853 0.6682 0.8272 0.7404 0.6536 0.7096 0.8415 0.7257 0.6990 0.4477 0.7885 0.8533 0.3968 0.2868 0.8563 0.3152 0.3961 0.3603 0.7994 0.8450 0.3851 0.8141 0.1914 0.4432 0.8517 0.2135 0.4603 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 6 6 6 7 7 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 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 1482.00917 1763.63518 2092.52622 0.99425 0.10350 0.02761 -0.10109 0.99184 -0.07766 -0.03542 0.07442 0.99660 1 0.05844 0.04911 0.04139 1.21777 1.02331 0.86247 114.90 200.62 233.79 319.65 327.56 372.23 390.89 448.03 574.18 703.77 764.81 836.67 907.90 952.23 999.75 1124.88 1143.55 1179.66 1241.66 1287.35 1332.11 1345.16 1426.98 1444.46 1467.49 1535.34 1543.57 1592.44 1608.78 1646.47 1657.51 1682.00 1732.95 1760.53 1791.34 1817.97 1853.73 1894.94 1997.39 2041.11 2046.71 2083.52 2102.36 2116.63 2148.32 2163.14 2183.00 2193.61 2233.75 2257.79 2301.20 2343.79 2358.70 2366.08 2689.33 2731.84 4601.41 4620.50 4637.03 4663.78 4710.00 4755.19 4778.60 4785.57 4790.11 4894.99 4898.46 4954.88 5498.18 0.231502 0.240958 0.241903 0.196781 -511.371205 -511.361748 -511.360804 -511.405926 1.513399D-04 MUNgauss RevisionA2.1 retrievium 08-Sep-2022 GDB_13 Smiles: CC1C2NN=CC2C2C(C=C)N12 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 26.924436 24.035910 19.847649 23.419202 9 6 7 6 3 |36.858105| |12.511168|36.858105| |7.281265|12.285377|36.858105| |6.386868|7.396550|13.003099|53.358707| |4.502564|5.276920|8.154832|18.657095|53.358707| |4.200409|5.371503|8.134532|11.978507|20.664731|36.858105| |5.049065|7.756692|12.346782|11.028352|11.151083|12.643144|36.858105| |5.232050|8.012791|7.783873|7.840775|7.557999|7.263426|12.446364|36.858105| |5.864597|7.440420|6.221906|7.415973|6.916970|5.793188|7.189757|12.824175|36.858105| |5.697645|6.019798|5.635800|8.207580|7.823015|5.816064|5.861853|7.148066|12.803502|36.858105| |4.392695|4.340605|4.057988|5.975079|5.944844|4.366699|4.232978|5.039269|7.775814|14.425824|36.858105| |7.596048|12.972860|7.772249|7.621479|6.429293|5.284584|7.807406|13.163359|13.065447|7.220114|5.100182|53.358707| |17.534334|8.846770|6.608859|8.262203|5.749700|3.822106|4.439707|4.271945|4.478133|4.467565|3.616025|7.560962|0.500000| |17.574109|8.883287|5.396601|6.427425|4.961457|3.518198|4.216398|4.680533|5.409440|5.027345|4.141199|9.569768|0.301367|0.500000| |17.633965|8.752121|6.558003|9.350954|6.643852|4.362695|4.846035|5.013058|6.145811|7.003273|5.330693|9.054731|0.301777|0.301035|0.500000| |9.003193|17.546032|8.984208|7.668810|5.869555|4.475631|6.415483|6.516306|5.627487|4.537502|3.527615|12.834790|0.217920|0.216542|0.174165|0.500000| |6.028291|8.777521|17.544219|12.354899|8.834024|6.389266|8.678838|5.823452|4.673969|4.267410|3.297974|7.970356|0.170985|0.130937|0.145186|0.235836|0.500000| |5.729730|6.002016|9.100013|25.986856|13.225049|6.485447|5.972067|4.483688|4.281457|4.717947|3.700551|6.124858|0.167990|0.120028|0.167867|0.138374|0.231177|0.500000| |3.431102|4.200927|5.619518|8.147159|12.820784|17.738959|8.282549|5.990568|4.944179|4.983519|4.041996|5.921242|0.087519|0.082822|0.099298|0.101419|0.133481|0.135999|0.500000| |4.189061|6.131703|8.650155|8.140693|8.428254|8.884613|17.565251|8.937154|5.424308|4.440509|3.455694|8.380539|0.106685|0.101060|0.108749|0.161257|0.222251|0.136942|0.199360|0.500000| |4.167604|5.859535|5.672971|6.012758|6.039591|5.786677|8.572873|17.677679|8.632035|5.417156|4.273734|12.014993|0.098183|0.108782|0.110029|0.149057|0.131759|0.101062|0.147240|0.223646|0.500000| |4.757085|5.577570|4.657974|5.671543|5.448771|4.530251|5.358664|8.833866|17.673183|8.959933|7.433549|12.452719|0.104487|0.131443|0.136628|0.129213|0.104526|0.095830|0.114774|0.123593|0.218149|0.500000| |6.176434|6.319991|6.597123|11.361931|10.336966|6.734665|6.235093|6.370021|8.599644|17.797116|9.202628|8.683629|0.138941|0.139699|0.225044|0.129181|0.134743|0.171701|0.150488|0.127849|0.132899|0.171713|0.500000| |3.853291|3.866801|3.522718|4.934324|4.924682|3.748267|3.763157|4.683672|7.071921|9.059100|17.689697|6.471594|0.088900|0.105574|0.122990|0.090507|0.081575|0.086616|0.099064|0.088295|0.116773|0.225406|0.173838|0.500000| |3.926210|3.734992|3.616737|5.601470|5.658922|3.959702|3.665657|4.057897|5.538394|9.109037|17.718500|5.567501|0.093391|0.102073|0.134622|0.085979|0.083685|0.099651|0.103390|0.084779|0.097451|0.145497|0.219839|0.289220|0.500000| 511.167490 -2673.765141 982.379675 -71.323107 -1251.541083 739.938377 -511.602706 2.000851 4067800000000000 41A2CA0C9DFFFFFF 413B546F71745D16 40D0B44000000001 C035000000000000 4166F4E01FFFFFFE