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161.12045 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 72.2016 125.3104 157.5739 200.7483 225.1522 251.9052 291.7460 300.8422 359.8373 369.1582 374.2654 402.7728 415.7191 469.0780 545.6369 551.4865 588.3954 638.4815 718.4649 735.0181 790.5376 796.0870 826.9232 893.5759 898.2047 942.2009 946.9917 965.3887 1019.1192 1034.1556 1072.0371 1084.9050 1100.8020 1129.3498 1136.4079 1173.9700 1210.1610 1225.5382 1265.7793 1296.8895 1307.9299 1338.0718 1353.4051 1362.8420 1404.6741 1429.0351 1443.9607 1488.0270 1511.8293 1553.8910 1569.6031 1573.4109 1634.0946 1638.1606 1641.0270 1654.7955 1669.0887 1840.6852 1846.0765 2402.7064 3191.3744 3193.6301 3203.8240 3226.9250 3251.3898 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1.6748 1.6838 1.7072 1.7266 5.1734 2.9741 19.5822 6.2193 6.5218 6.2909 6.5100 6.8609 6.9002 6.8945 6.9152 6.9873 7.0293 7.2096 7.4592 9.2383 8.7152 9.4857 0.0332 0.2897 1.8571 5.8409 6.5645 11.6427 5.6350 25.4288 2.3704 14.5023 3.3749 1.4305 2.2989 3.1473 2.5766 4.8305 4.2163 6.4819 1.5202 2.4106 49.9659 45.5081 14.4400 22.1901 19.4285 141.7008 1.6400 1.7075 29.2872 0.3447 8.9211 0.9785 0.6794 1.2744 2.7061 11.0961 12.3083 12.7262 3.4936 8.0162 3.1601 3.8859 7.8589 5.1089 3.5914 4.2136 9.5652 1.7655 2.4325 5.1174 5.1949 21.2939 2.0964 2.4793 0.9907 1.1298 4.6903 19.6669 22.7242 3.8857 30.2220 43.3200 33.3602 43.8693 17.3182 23.1183 59.8443 10.3145 56.6365 42.2994 13.3600 23.8762 65.2629 0.4029 1.5493 1.6207 5.2248 4.9280 2.9313 2.0728 3.8114 0.7346 1.5518 1.4987 1.3945 2.7171 1.9633 1.4038 3.4671 4.0780 6.0181 5.6262 3.5497 3.6548 9.3532 3.4475 3.7389 2.2389 4.5165 7.1767 3.1017 5.6756 12.3028 3.5749 8.0999 6.1913 4.3915 4.0883 4.3278 3.5381 8.5207 14.0142 12.6479 6.9709 1.9045 3.8940 1.7658 5.1501 3.0526 1.2941 1.7371 3.4666 0.4653 3.4726 3.3078 4.7765 5.0665 3.7668 13.9968 16.5145 24.1786 4.1517 19.3705 17.0874 192.3375 41.9827 84.7249 124.7600 110.1579 33.4150 38.5322 98.5120 82.3108 60.3816 46.1665 96.2776 135.4424 33.5588 131.9553 56.0716 0.7467 0.7303 0.7440 0.7093 0.7185 0.7457 0.7432 0.7360 0.4670 0.5519 0.7454 0.7367 0.7293 0.4103 0.6205 0.1575 0.1371 0.7259 0.6858 0.0252 0.7334 0.7438 0.4964 0.3094 0.2161 0.5386 0.1659 0.3693 0.4431 0.7384 0.7342 0.7104 0.7187 0.5546 0.7341 0.7499 0.6401 0.5427 0.5012 0.5466 0.7298 0.5418 0.3854 0.6896 0.2606 0.3272 0.4412 0.6913 0.6514 0.7484 0.7321 0.6397 0.7497 0.7480 0.7498 0.7165 0.6498 0.1979 0.2830 0.2928 0.0168 0.3434 0.0568 0.0731 0.6377 0.7187 0.7260 0.4861 0.4430 0.7200 0.5950 0.1855 0.2452 0.1795 0.7432 0.8550 0.8441 0.8532 0.8300 0.8362 0.8543 0.8527 0.8479 0.6367 0.7113 0.8541 0.8484 0.8434 0.5819 0.7658 0.2721 0.2411 0.8412 0.8136 0.0492 0.8462 0.8530 0.6635 0.4726 0.3554 0.7001 0.2846 0.5394 0.6141 0.8495 0.8467 0.8307 0.8363 0.7135 0.8467 0.8571 0.7806 0.7036 0.6677 0.7068 0.8438 0.7028 0.5564 0.8163 0.4134 0.4930 0.6123 0.8175 0.7889 0.8561 0.8453 0.7803 0.8569 0.8559 0.8570 0.8349 0.7877 0.3304 0.4411 0.4530 0.0330 0.5113 0.1075 0.1363 0.7787 0.8363 0.8413 0.6542 0.6140 0.8372 0.7461 0.3129 0.3939 0.3043 0.8527 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 7 6 6 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 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 1.00783 1.00783 1443.69588 1962.61946 2650.43822 0.99986 -0.01544 -0.00578 0.01541 0.99987 -0.00549 0.00587 0.00540 0.99997 1 0.05999 0.04413 0.03268 1.25008 0.91956 0.68092 103.88 180.29 226.71 288.83 323.94 362.44 419.76 432.84 517.73 531.14 538.48 579.50 598.13 674.90 785.05 793.47 846.57 918.63 1033.71 1057.53 1137.41 1145.39 1189.76 1285.66 1292.32 1355.62 1362.51 1388.98 1466.29 1487.92 1542.42 1560.94 1583.81 1624.88 1635.04 1689.08 1741.15 1763.28 1821.17 1865.93 1881.82 1925.19 1947.25 1960.83 2021.01 2056.06 2077.54 2140.94 2175.19 2235.70 2258.31 2263.79 2351.10 2356.95 2361.07 2380.88 2401.45 2648.34 2656.09 3456.96 4591.68 4594.92 4609.59 4642.83 4678.02 4689.53 4693.94 4713.33 4718.22 4729.52 4825.49 4872.13 5270.72 5394.64 5523.52 0.252169 0.263125 0.264069 0.216387 -479.356795 -479.345840 -479.344895 -479.392578 1.599296D-04 MUNgauss RevisionA2.1 retrievium 13-Jun-2022 GDB_13 Smiles: CC1(C)CC2(C=CC(N)C12)C#C RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 26.113060 30.825599 17.073945 23.953431 7 6 7 |36.858105| |12.451007|36.858105| |7.648809|12.461168|36.858105| |7.418120|12.249644|7.377232|36.858105| |5.805287|8.653231|5.642231|12.295983|36.858105| |5.326618|6.166384|4.211653|7.364992|12.556904|36.858105| |5.416466|5.763334|4.041082|5.595500|8.079525|14.450534|36.858105| |5.989867|6.932871|4.944992|5.565200|7.668470|8.048733|12.534034|36.858105| |6.138680|5.937984|4.665172|4.418648|5.081972|5.311923|7.475581|13.096968|53.358707| |7.115202|12.110553|7.409702|8.677124|12.235501|7.954952|7.990683|12.361534|10.251997|36.858105| |4.065705|5.567652|4.501236|7.426078|12.974217|7.695200|5.627036|5.454999|5.317376|7.317406|36.858105| |3.259833|4.217411|3.713601|5.264531|7.171137|5.410837|4.321965|4.231667|4.392048|5.190439|16.032552|36.858105| |17.572163|8.755803|7.023718|5.419783|4.708993|4.418227|4.814584|5.747676|9.366997|6.203419|3.516610|2.904950|0.500000| |17.573956|8.713905|5.510985|6.799811|5.893932|6.242625|6.539929|6.344309|8.652577|6.569738|4.054751|3.237032|0.299976|0.500000| |17.526505|8.875863|6.972393|6.729758|4.849675|4.431428|4.289041|4.496150|6.210200|5.340217|3.620581|2.985125|0.302056|0.302851|0.500000| |7.032989|8.783200|17.524520|6.519769|4.677482|3.683688|3.480973|3.991397|5.263363|5.421918|3.857868|3.276340|0.176764|0.141957|0.211685|0.500000| |5.520234|8.759886|17.547613|6.863409|5.637627|4.014562|3.758338|4.554734|5.574350|6.935180|4.937832|4.174862|0.141566|0.122548|0.142528|0.301527|0.500000| |6.902849|8.799530|17.535702|5.421354|4.683312|3.751083|3.811378|4.895245|6.856955|6.560137|3.842947|3.256725|0.208667|0.141006|0.168658|0.300788|0.301323|0.500000| |5.623053|8.579572|7.228409|17.584264|8.631983|5.487080|4.356468|4.456720|4.997439|6.645637|7.169532|5.511081|0.123965|0.139377|0.153142|0.187922|0.212723|0.143452|0.500000| |7.163152|8.454785|5.674450|17.557926|8.521078|7.001363|5.249627|4.767950|5.413749|6.254236|5.832567|4.443880|0.141864|0.201163|0.198446|0.153711|0.142421|0.123977|0.300533|0.500000| |4.443748|4.856726|3.553998|6.141576|8.376068|17.712168|8.920974|5.591854|5.681997|5.562921|6.562950|5.051577|0.103382|0.145428|0.109178|0.089889|0.095102|0.088055|0.135970|0.181021|0.500000| |4.545455|4.476728|3.355425|4.349619|5.609166|8.955941|17.687562|8.342026|8.922795|5.577607|4.388387|3.602474|0.116871|0.155301|0.103934|0.082681|0.086727|0.089940|0.098356|0.119030|0.206151|0.500000| |4.519981|5.304542|4.239798|4.566351|6.371894|6.480708|8.954019|17.519475|12.740239|8.927996|5.309916|4.340289|0.123738|0.129389|0.100486|0.096174|0.114590|0.118714|0.108264|0.109077|0.134909|0.194432|0.500000| |4.705436|4.540783|3.770647|3.648214|4.239153|4.611339|6.527035|9.370879|25.899358|5.658680|3.458234|2.947174|0.144716|0.138482|0.103600|0.089500|0.095006|0.112951|0.086610|0.093300|0.104906|0.178244|0.239007|0.500000| |7.343694|6.018015|4.591970|4.464125|4.799823|5.206644|7.096902|9.299368|25.947289|6.517358|3.615282|2.986740|0.238812|0.227080|0.146908|0.109792|0.108083|0.135643|0.101308|0.116475|0.116814|0.181666|0.183898|0.328751|0.500000| |5.487483|8.674368|7.451077|6.693636|8.541233|5.788762|5.829016|8.763506|8.585288|17.613489|6.946924|5.334443|0.143269|0.136360|0.123195|0.146488|0.222077|0.192781|0.166252|0.137553|0.123201|0.123958|0.229479|0.140701|0.146178|0.500000| |2.767667|3.448523|3.167427|4.130279|5.130323|4.224568|3.545636|3.490031|3.780197|4.081243|8.485771|18.027242|0.069770|0.076237|0.071540|0.079251|0.099146|0.078736|0.122401|0.100680|0.113479|0.085371|0.101291|0.071819|0.071667|0.119013|0.500000| 479.323591 -2540.916874 939.554860 -69.162183 -1191.200605 711.591640 -479.608965 2.000595 402FFFFFFFFFFFFE 41905EC1CBFFFFFD 4127CFA585D17459 40B1E50000000000 402E000000000000 410AFA8FFFFFFFFE