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0.8676 1.3764 6.2012 0.8398 1.1076 2.6015 1.3623 5.0053 4.0039 2.5683 4.4379 20.2938 3.8823 5.2420 3.3939 23.8075 7.0230 6.6342 12.0044 14.1406 10.8139 3.4769 11.9418 26.8239 46.9615 14.0714 8.5894 22.1512 4.8934 4.2385 9.5489 7.1745 9.9454 18.8037 0.5707 45.6088 12.6690 6.2915 7.2974 22.2449 50.5549 15.1923 8.7849 11.9620 5.7748 7.8430 3.0320 4.3006 0.3456 7.7102 19.4942 3.8116 5.5978 3.3989 1.2793 85.6943 77.4963 26.1356 32.8093 18.6575 44.5899 34.3524 53.0873 25.9287 26.2836 21.7734 8.8849 36.2188 0.4982 1.6051 0.3865 0.8888 0.3721 0.9176 3.2441 1.9536 2.0276 3.2375 6.6630 5.4065 7.1281 0.7724 8.3887 3.1193 8.3145 4.3132 10.5713 4.7762 4.9168 1.9273 11.1278 7.9087 4.0446 8.5161 4.0106 5.7453 11.6645 2.7117 8.6413 6.3885 2.7833 10.8626 0.3259 3.2160 9.5741 2.9064 7.2665 11.4305 2.9682 4.8361 3.9020 9.2633 26.9980 3.7676 45.4705 6.6669 23.0567 38.0857 20.3383 4.6814 12.4189 3.2170 60.8169 355.6345 80.2669 195.2381 125.9069 133.8675 102.6697 84.2719 50.9026 63.0207 101.9329 103.9061 98.6575 104.4405 109.1655 0.7483 0.4286 0.6047 0.6177 0.6923 0.5787 0.7083 0.7273 0.7044 0.5590 0.1996 0.4114 0.5671 0.6343 0.2796 0.1056 0.7412 0.2443 0.5181 0.6060 0.3943 0.7492 0.7270 0.2884 0.4324 0.4094 0.6911 0.2907 0.4951 0.5127 0.3610 0.2739 0.6931 0.6356 0.6337 0.3254 0.6455 0.5108 0.6378 0.3360 0.5934 0.1458 0.6128 0.4356 0.2651 0.5122 0.5428 0.7399 0.7493 0.5368 0.7268 0.7430 0.7388 0.7496 0.3767 0.2812 0.1178 0.1895 0.0115 0.7235 0.3495 0.3568 0.7122 0.4439 0.1217 0.6473 0.2970 0.3437 0.4026 0.8560 0.6000 0.7537 0.7637 0.8182 0.7331 0.8292 0.8421 0.8266 0.7172 0.3328 0.5829 0.7238 0.7763 0.4371 0.1910 0.8514 0.3926 0.6826 0.7547 0.5656 0.8566 0.8419 0.4477 0.6038 0.5810 0.8174 0.4505 0.6623 0.6778 0.5305 0.4300 0.8187 0.7772 0.7758 0.4910 0.7846 0.6762 0.7788 0.5030 0.7448 0.2545 0.7599 0.6069 0.4191 0.6774 0.7037 0.8505 0.8567 0.6986 0.8418 0.8526 0.8498 0.8569 0.5473 0.4389 0.2108 0.3186 0.0228 0.8396 0.5180 0.5259 0.8319 0.6149 0.2171 0.7859 0.4580 0.5116 0.5741 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 7 6 7 6 6 6 7 6 6 6 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 14.00307 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 912.85513 2459.69222 2920.68298 0.99998 0.00022 0.00574 -0.00022 1.00000 0.00082 -0.00574 -0.00082 0.99998 1 0.09488 0.03521 0.02966 1.97703 0.73373 0.61792 108.23 184.83 262.70 363.10 382.97 393.33 432.30 461.09 490.42 542.98 643.58 739.17 779.53 798.88 902.06 1012.55 1099.95 1156.15 1203.86 1237.64 1290.54 1352.72 1437.16 1468.78 1488.58 1516.22 1588.20 1632.71 1672.78 1693.24 1726.34 1735.55 1808.31 1812.09 1824.61 1850.17 1901.54 1958.39 2010.31 2028.87 2076.21 2117.07 2142.14 2161.69 2196.71 2239.08 2269.99 2305.43 2350.24 2358.39 2361.52 2364.77 2392.35 2396.53 2734.72 2778.21 4572.54 4616.89 4619.34 4659.97 4661.60 4691.70 4714.49 4725.72 4737.20 4763.64 4811.05 4830.22 4860.26 0.230389 0.240101 0.241046 0.195504 -511.389597 -511.379884 -511.378940 -511.424482 1.527486D-04 MUNgauss RevisionA2.1 retrievium 07-Jan-2023 GDB_13 Smiles: CC1N(C)N=C2C3CN3CC=C12 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 21.370482 36.442930 14.119389 22.237255 10 6 7 7 3 |36.858105| |12.417959|36.858105| |7.506413|12.913825|53.358707| |6.450131|7.538911|17.988838|36.858105| |5.757053|8.124013|18.675718|8.076912|53.358707| |5.756510|8.138653|12.006050|5.599694|20.594599|36.858105| |4.171666|5.080443|7.195274|4.003046|10.574973|12.896650|36.858105| |3.947371|4.315998|5.643370|3.360626|7.257502|7.530443|12.840530|36.858105| |3.727012|4.385267|5.632770|3.232875|7.027844|7.631694|13.113939|13.288631|53.358707| |4.046548|4.825165|5.614247|3.175903|6.313122|6.632439|7.520076|7.630254|17.787844|36.858105| |5.670219|7.307668|7.245970|3.868625|7.434661|7.829189|6.541542|6.081707|10.229758|12.585583|36.858105| |7.562879|12.613915|11.344678|5.254237|11.419681|13.021379|7.480793|6.063778|9.022183|7.723573|14.447343|36.858105| |17.566161|8.736211|9.046771|6.826415|6.671071|4.579884|3.465556|3.261007|4.221193|3.313173|4.368895|5.494541|0.500000| |17.557150|8.845904|7.515900|4.751912|6.257629|4.927384|3.832186|3.798905|4.965238|4.168340|5.968458|6.865315|0.301662|0.500000| |17.561151|8.754078|9.286781|6.171607|8.173903|6.012007|4.485370|4.403344|5.288667|4.004879|5.241975|6.900929|0.300743|0.301203|0.500000| |8.857326|17.577441|12.385674|6.338622|8.189198|5.995815|4.189079|3.609477|5.202494|4.372301|6.489101|8.807253|0.212513|0.212758|0.172989|0.500000| |6.796923|6.549847|12.173301|17.491569|9.482637|5.180027|3.864082|3.396966|4.261368|3.040150|3.651434|4.833150|0.204930|0.136363|0.201999|0.147629|0.500000| |4.759402|5.584769|12.618038|17.619633|10.137621|5.044299|3.820602|3.151386|4.152886|2.919328|3.396358|4.427743|0.136845|0.104625|0.130903|0.137594|0.300643|0.500000| |6.175412|6.896337|12.545387|17.576757|7.914067|4.535430|3.383483|2.918992|3.901034|2.905849|3.574259|4.631480|0.202815|0.130873|0.151112|0.183844|0.299646|0.301399|0.500000| |3.514141|4.222704|6.392915|3.741087|9.421361|8.745846|17.718908|8.571791|12.078144|5.624089|4.903038|5.523239|0.084375|0.089217|0.104215|0.100349|0.099508|0.103914|0.087843|0.500000| |3.290022|3.498119|4.703077|2.933033|5.922538|5.500178|8.558643|17.699972|12.153096|5.690904|4.565338|4.525255|0.078032|0.088337|0.102058|0.083523|0.083167|0.078054|0.071379|0.207162|0.500000| |4.585728|4.696757|5.800232|3.489085|7.048879|7.106341|8.669876|17.670381|11.965532|7.090698|6.502711|6.490583|0.102134|0.124909|0.147735|0.106692|0.100511|0.088218|0.084667|0.170713|0.291686|0.500000| |3.497118|4.246855|5.097677|2.922790|5.601212|5.473933|6.069704|5.644024|12.590022|17.537866|8.968881|6.181216|0.082239|0.099649|0.093967|0.112782|0.076339|0.075928|0.075490|0.140141|0.128400|0.141882|0.500000| |3.695366|4.086198|4.727220|2.796266|5.183882|5.076284|5.765425|6.871006|12.585972|17.547365|8.887372|5.865184|0.085055|0.109534|0.102972|0.104240|0.075947|0.071387|0.071967|0.126746|0.153242|0.191413|0.304552|0.500000| |5.448630|6.462817|6.208729|3.498309|5.944141|5.559392|4.776854|4.662702|7.432934|8.578940|17.674319|9.074047|0.119969|0.174520|0.133135|0.178029|0.092103|0.084944|0.093395|0.106710|0.103821|0.141423|0.203472|0.211389|0.500000| 511.184742 -2640.983896 965.814331 -71.335226 -1235.320048 723.700062 -511.619986 2.000851 406BFFFFFFFFFFF2 419EEA21FBFFFFF9 41367BBB9FFFFFFB 40DB577FFFFFFFFF 4010000000000000 4190B87293FFFFFF