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1.6783 1.6921 1.7772 12.9410 2.2910 12.9987 20.8912 6.3156 6.2701 6.6459 6.3470 6.5028 6.7421 6.8524 6.9491 6.9626 7.0397 7.1012 7.0768 7.2125 8.6295 9.3690 0.6911 1.6920 2.4111 1.1326 3.3750 4.3292 3.6991 8.4413 6.0035 56.6645 2.5785 4.7543 7.1187 4.2160 1.9757 0.1587 7.2476 6.3710 2.3539 2.9341 2.1139 1.6728 38.8166 10.2215 111.7621 16.4622 1.8457 0.5704 1.9640 12.4959 8.6796 24.8334 4.2509 4.8611 6.6772 1.8481 8.9615 19.8978 6.6215 6.5607 0.8119 3.2392 6.7763 6.4562 0.5754 1.4550 5.0384 2.0074 4.4686 21.2765 0.8160 4.2543 4.1661 7.9201 5.0697 2.0117 46.9500 41.8102 28.0212 24.1529 27.0760 20.8185 23.6575 47.5357 39.0818 6.9028 18.8699 41.9008 38.5454 24.9013 30.9963 35.2568 33.4668 0.7842 1.1289 0.5437 1.1747 1.1626 1.3190 1.1001 0.2496 0.8929 2.2257 0.6928 0.6817 2.7719 2.7661 3.3158 1.9773 2.6501 1.9722 0.8438 6.9373 7.3520 2.9475 4.3687 0.8642 3.5917 1.8869 1.2473 3.8107 4.9064 1.6661 5.6451 10.5222 4.6606 3.1804 6.0023 2.1059 2.8684 4.0651 6.2137 2.4544 5.2706 2.0751 9.7089 1.1411 7.7395 7.6504 10.2699 4.5382 11.6874 10.2566 3.5395 1.8148 17.0317 18.0293 21.5265 15.4200 6.5091 8.0155 83.6099 10.4387 13.9389 20.6837 67.3676 108.5167 68.9736 148.1012 66.1603 60.7369 73.5570 34.2516 74.9497 60.0954 36.9095 137.7326 158.9318 102.0545 82.8515 0.6699 0.7434 0.6746 0.7496 0.7498 0.6647 0.7281 0.7202 0.6992 0.7496 0.2861 0.6285 0.3730 0.5460 0.3954 0.5709 0.5232 0.2649 0.1212 0.6955 0.2406 0.4163 0.3931 0.7348 0.6580 0.4939 0.7388 0.7421 0.4703 0.5534 0.2950 0.3563 0.3312 0.5550 0.7496 0.2403 0.2749 0.7306 0.6628 0.4137 0.7486 0.7487 0.6966 0.7454 0.7458 0.7341 0.2723 0.7095 0.4583 0.7437 0.7455 0.7489 0.7480 0.7187 0.5930 0.7367 0.1736 0.4761 0.6313 0.1892 0.1398 0.0213 0.7499 0.0651 0.1239 0.3335 0.6334 0.4917 0.7484 0.7489 0.7467 0.4509 0.2139 0.1415 0.6135 0.8023 0.8528 0.8057 0.8569 0.8570 0.7986 0.8427 0.8374 0.8230 0.8569 0.4450 0.7719 0.5433 0.7064 0.5667 0.7268 0.6869 0.4188 0.2163 0.8204 0.3879 0.5879 0.5644 0.8471 0.7937 0.6613 0.8498 0.8520 0.6397 0.7125 0.4557 0.5254 0.4975 0.7138 0.8569 0.3875 0.4312 0.8443 0.7972 0.5852 0.8562 0.8563 0.8212 0.8541 0.8544 0.8466 0.4281 0.8301 0.6286 0.8530 0.8542 0.8564 0.8558 0.8363 0.7445 0.8484 0.2959 0.6450 0.7740 0.3182 0.2453 0.0417 0.8571 0.1223 0.2204 0.5002 0.7756 0.6592 0.8561 0.8565 0.8550 0.6215 0.3524 0.2479 0.7604 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 7 7 6 6 6 6 6 6 7 1 1 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 1.00783 1.00783 1509.89652 2445.09147 2717.04907 0.99963 0.02687 0.00372 -0.02683 0.99958 -0.01126 -0.00402 0.01116 0.99993 1 0.05736 0.03542 0.03188 1.19527 0.73811 0.66423 95.80 132.53 179.03 221.79 248.00 313.96 325.88 334.96 385.20 403.13 478.85 492.01 549.22 572.01 679.58 742.55 881.98 926.42 977.65 997.39 1204.20 1246.85 1310.22 1377.91 1388.76 1439.87 1465.23 1495.78 1549.02 1565.53 1609.51 1636.92 1675.98 1698.73 1712.51 1736.26 1765.52 1799.12 1841.15 1888.03 2032.18 2073.96 2134.96 2146.00 2197.64 2209.62 2219.39 2252.32 2260.09 2262.42 2330.59 2334.47 2355.39 2356.88 2364.25 2394.80 2636.18 2645.50 2699.32 2736.43 4571.59 4601.64 4604.74 4627.49 4643.32 4664.79 4684.28 4701.95 4720.78 4733.30 4753.89 4778.44 4817.32 5370.11 5486.97 0.252946 0.264765 0.265709 0.215524 -512.557299 -512.545480 -512.544536 -512.594720 1.683180D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: CCC1=NN=CC=C(C)C1CN RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 33.542629 23.746380 20.690276 25.447997 7 6 7 5 2 |36.858105| |12.502530|36.858105| |7.418911|12.590330|36.858105| |6.863267|7.998636|15.138546|53.358707| |4.616567|5.161975|8.190814|18.926408|53.358707| |3.814048|4.406163|6.639482|11.254382|20.493244|36.858105| |3.664756|4.484848|6.501961|8.851615|10.490915|13.011629|36.858105| |3.970685|5.340275|7.754214|8.570707|8.436443|7.724604|14.316078|36.858105| |3.360303|4.369621|5.235971|5.901055|5.689382|4.935325|7.661746|12.656385|36.858105| |4.829891|7.409864|12.501929|10.442835|8.842087|6.518089|7.684388|12.534509|7.389672|36.858105| |3.877459|5.229080|7.434281|8.122872|7.981964|5.789016|5.908178|7.394063|5.287532|12.376157|36.858105| |3.074909|3.964606|4.977508|5.719627|5.834716|4.591647|5.102955|6.405815|5.448353|7.764255|13.073979|53.358707| |17.595952|8.802851|6.704324|9.410986|6.490472|3.768189|3.443071|3.623896|3.018678|4.458675|3.848362|4.094581|0.500000| |17.593533|8.802459|6.701302|9.427190|6.497635|3.984982|3.814084|3.966617|3.359613|4.466179|3.543230|3.900936|0.302957|0.500000| |17.544966|8.857297|5.461231|6.740439|4.981215|3.154029|3.106802|3.398338|3.025677|4.036949|3.341239|3.753997|0.300585|0.300650|0.500000| |8.832799|17.484282|9.000117|8.391352|6.016002|3.834150|3.891418|4.697303|3.997239|6.866028|5.427767|5.639218|0.209974|0.172861|0.213972|0.500000| |8.836096|17.490536|9.004958|8.412483|6.026945|4.064211|4.450413|5.521427|4.902206|6.897600|4.666074|5.167748|0.172904|0.210189|0.213917|0.305641|0.500000| |3.189591|3.541601|4.862391|8.002777|13.154009|17.650911|8.787041|5.715519|4.129617|4.892367|4.759031|5.519885|0.089017|0.092673|0.075211|0.088208|0.091787|0.500000| |3.135441|3.677434|4.825269|6.667734|7.794620|8.792113|17.683799|9.122056|7.065324|5.497773|4.551773|5.812982|0.081795|0.092015|0.075792|0.090015|0.104130|0.214468|0.500000| |2.956301|3.631913|4.278991|5.170029|5.197974|4.661356|7.262090|8.834087|17.584038|5.429899|4.274936|6.083336|0.074545|0.084032|0.074541|0.091924|0.111591|0.113424|0.222676|0.500000| |3.040789|3.938544|4.588105|5.162321|5.025141|4.245055|5.934995|8.903053|17.553522|6.755391|5.477383|8.733249|0.077217|0.082438|0.077328|0.105468|0.119951|0.102119|0.152772|0.299620|0.500000| |3.624788|4.771162|5.222631|5.724105|5.207912|4.259892|5.989153|8.900395|17.519643|6.666592|4.617211|6.200214|0.087653|0.100704|0.092266|0.119601|0.160874|0.099145|0.153741|0.300980|0.302834|0.500000| |4.710475|7.531344|8.984720|7.845747|6.539069|4.797176|5.722288|9.007845|7.464143|17.581583|9.051594|9.805919|0.117083|0.117657|0.114910|0.212899|0.216377|0.106942|0.126017|0.146280|0.204671|0.208685|0.500000| |3.705579|4.659091|6.828289|8.727682|9.831136|6.961878|6.133785|6.527432|4.557475|8.752339|17.573613|12.156383|0.105534|0.096230|0.087526|0.129124|0.113274|0.161928|0.130556|0.108500|0.126086|0.110064|0.175247|0.500000| |4.034166|5.416820|6.833563|7.416044|6.811424|4.608680|4.538706|5.482779|4.315713|8.931556|17.562631|12.543803|0.113827|0.098410|0.097991|0.171478|0.129287|0.108629|0.101751|0.098766|0.125137|0.111228|0.223912|0.303585|0.500000| |2.843606|3.565870|4.540423|5.468097|5.882811|4.949817|5.705495|6.757431|5.783026|6.778212|9.358369|25.877679|0.077108|0.075446|0.070718|0.099755|0.096289|0.124923|0.136085|0.137793|0.188542|0.126694|0.166121|0.224419|0.182707|0.500000| |2.787668|3.469418|4.171310|4.975274|5.115223|3.914204|4.119087|4.815337|4.254267|5.741923|9.358025|25.890654|0.077152|0.071820|0.070360|0.102885|0.091260|0.099685|0.099025|0.101438|0.136728|0.102755|0.152677|0.210903|0.232359|0.329425|0.500000| 512.312913 -2649.108436 969.553951 -71.983606 -1239.225178 726.414933 -512.810245 2.000971 400FFFFFFFFFFFF0 419640839FFFFFFE 412FA5B582D82D80 40755FFFFFFFFFFF 4000000000000000 41134CA000000000