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3.2195 1.9931 1.6360 1.6920 1.7657 8.7081 2.2021 11.4065 6.2532 6.5025 6.5273 6.7578 6.7429 6.8764 7.0567 7.0024 7.2167 7.2850 7.3269 7.3723 7.6931 8.5911 9.3807 0.0025 0.1036 0.3307 0.0360 2.3304 0.3833 23.6076 15.9387 22.9476 0.3288 2.3401 0.7580 0.0695 0.6087 3.7535 0.3409 3.9907 2.0113 14.4601 3.6346 0.9838 14.9406 27.2898 6.2469 119.3154 43.1012 17.3389 61.1507 2.6540 6.8495 1.9284 9.1168 4.9678 13.8375 4.3380 8.9152 4.2005 0.6490 1.4325 1.7169 3.6829 3.4204 2.2884 2.6827 10.2944 0.3960 0.7010 1.3774 0.1592 2.8928 2.3001 23.9408 1.1063 0.8615 6.0103 3.7711 0.7803 4.9122 29.6705 26.6166 41.9122 17.8925 78.6700 31.6456 82.6963 45.7956 25.4619 8.1232 21.4670 13.7671 26.7234 21.8534 29.0633 1.2288 0.9990 9.1442 2.0725 1.7318 0.1460 0.9613 3.2536 2.3523 1.8515 2.5160 1.3320 4.1881 3.5637 4.3789 2.5930 4.4046 5.1185 13.1469 10.0910 4.8585 1.9765 9.4531 5.3484 5.6115 6.0312 2.1121 6.2934 2.6174 4.5052 7.1971 2.5444 4.6736 4.5266 6.2225 1.2088 3.3415 2.0541 4.3338 3.1671 5.2324 18.5861 20.7655 1.8846 7.6371 9.2651 13.3164 3.0963 52.6359 9.0361 5.2631 3.9227 6.0142 3.6902 20.1118 71.5810 16.5281 42.4097 11.0574 5.0970 5.2531 433.1537 155.0573 23.8393 186.3536 101.3936 139.1919 90.8821 45.3827 66.0018 97.8618 116.2812 43.2106 153.6471 78.5621 84.7020 44.4186 0.7421 0.7494 0.7402 0.7473 0.5933 0.7097 0.6989 0.7500 0.2384 0.5439 0.2819 0.1959 0.3595 0.3199 0.5214 0.4961 0.7422 0.1176 0.2050 0.7429 0.7484 0.6226 0.0737 0.4243 0.2219 0.1965 0.7500 0.7489 0.7497 0.2927 0.6520 0.6894 0.6584 0.7476 0.6756 0.5589 0.7152 0.3231 0.0882 0.5992 0.5065 0.6115 0.7043 0.3571 0.1825 0.2530 0.3733 0.7499 0.4265 0.0808 0.7311 0.3966 0.5233 0.4144 0.7495 0.6147 0.6722 0.6516 0.7376 0.2728 0.0706 0.6009 0.3195 0.7377 0.1487 0.7426 0.6891 0.1357 0.5877 0.3432 0.4788 0.0654 0.7238 0.1497 0.7271 0.8520 0.8568 0.8507 0.8554 0.7447 0.8302 0.8228 0.8571 0.3850 0.7046 0.4398 0.3276 0.5289 0.4847 0.6854 0.6632 0.8520 0.2104 0.3403 0.8525 0.8561 0.7674 0.1373 0.5958 0.3632 0.3284 0.8571 0.8564 0.8570 0.4528 0.7894 0.8162 0.7940 0.8556 0.8064 0.7171 0.8340 0.4884 0.1620 0.7494 0.6724 0.7589 0.8265 0.5263 0.3087 0.4038 0.5436 0.8571 0.5980 0.1495 0.8447 0.5680 0.6871 0.5859 0.8568 0.7613 0.8040 0.7890 0.8490 0.4287 0.1319 0.7507 0.4843 0.8491 0.2589 0.8523 0.8159 0.2390 0.7403 0.5110 0.6476 0.1228 0.8398 0.2604 0.8420 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 6 6 7 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 12.00000 12.00000 14.00307 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 1367.84516 2031.95780 2347.46236 0.99990 0.00499 -0.01333 -0.00516 0.99991 -0.01256 0.01326 0.01263 0.99983 1 0.06332 0.04263 0.03690 1.31940 0.88818 0.76881 55.25 180.20 208.84 226.90 332.26 355.20 451.16 482.61 529.68 568.66 718.96 756.03 796.39 805.87 863.43 878.73 1072.39 1112.06 1184.86 1213.99 1245.83 1327.80 1350.86 1398.86 1417.87 1458.33 1497.85 1519.76 1576.17 1590.85 1606.44 1634.56 1643.85 1668.08 1689.70 1743.66 1749.07 1769.47 1804.71 1842.51 1881.83 1918.93 1946.74 1973.83 2018.06 2071.20 2110.68 2124.70 2174.48 2191.47 2254.01 2268.93 2282.16 2297.37 2343.74 2355.81 2369.20 2622.35 2638.94 2713.64 4587.43 4612.04 4617.61 4644.19 4668.31 4678.23 4758.33 4811.89 4821.49 4840.24 4855.24 4871.93 4927.30 5360.61 5489.58 0.255613 0.265808 0.266753 0.219699 -479.411096 -479.400900 -479.399956 -479.447010 1.578199D-04 MUNgauss RevisionA2.1 retrievium 28-Jul-2022 GDB_13 Smiles: CC1=C(C=C)C2C3CC1C(N)C23 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 23.715969 30.349836 19.221133 24.006310 8 6 8 |36.858105| |12.657674|36.858105| |7.455352|14.255852|36.858105| |6.155525|7.662017|12.916752|36.858105| |4.314063|5.123325|7.593866|14.388191|36.858105| |4.933289|7.935339|12.714140|7.395833|6.268894|36.858105| |4.364729|6.550833|7.354002|4.929540|4.305935|12.603649|36.858105| |5.202154|7.668613|6.651133|4.488174|3.706322|7.501889|12.562856|36.858105| |7.394940|12.575060|7.921088|4.987662|3.879693|7.265587|8.032154|12.331685|36.858105| |5.158205|7.580435|6.593307|4.453317|3.714777|7.486859|7.852372|7.919146|12.231791|36.858105| |4.929327|6.323793|5.678743|4.267896|3.615690|5.746226|5.158861|5.049869|7.364787|13.156086|53.358707| |4.354268|6.528911|7.321904|4.908370|4.319231|12.589037|12.754231|7.849245|8.025076|12.587199|10.505929|36.858105| |17.627453|8.738170|6.883148|6.937736|4.764451|4.495000|3.817059|4.248475|5.411325|4.212017|5.693642|3.805349|0.500000| |17.509522|8.903569|5.864609|4.961778|3.721437|4.293131|3.867926|4.538243|6.708040|5.162627|7.324175|4.087677|0.302201|0.500000| |17.515199|8.900356|5.850256|4.949127|3.691861|4.286895|4.097013|5.211984|6.728710|4.521764|5.616416|3.864932|0.301998|0.303205|0.500000| |6.961797|7.058187|8.780873|17.723266|9.294797|5.416664|4.068417|3.985667|4.545749|3.920982|5.256705|4.030783|0.257621|0.151739|0.153120|0.500000| |3.792421|4.167091|5.490100|9.132336|17.720002|4.632005|3.476058|3.103489|3.246274|3.102037|4.196271|3.478173|0.120152|0.092609|0.092046|0.224506|0.500000| |3.728013|4.590859|6.742249|8.999728|17.738648|6.831693|4.598626|3.706048|3.739431|3.750895|4.894388|4.656326|0.108941|0.091526|0.090520|0.174258|0.290460|0.500000| |4.022548|5.683597|8.649974|6.948725|7.055795|17.760706|8.692232|5.496013|5.156774|5.490620|6.345265|8.686974|0.107052|0.098989|0.098823|0.139250|0.141676|0.251611|0.500000| |3.554722|4.853111|5.496183|4.175098|3.886663|8.520863|17.712301|8.447092|5.608258|5.639996|5.588539|8.437880|0.089182|0.088561|0.094962|0.097256|0.089294|0.118950|0.213162|0.500000| |4.241705|5.549619|4.868433|3.581137|3.076932|5.547605|8.866047|17.525482|8.739557|6.932534|6.224689|6.502976|0.097942|0.108338|0.121137|0.090462|0.073453|0.086426|0.122983|0.204249|0.500000| |5.289422|7.123610|6.243988|4.514264|3.706869|6.300948|8.699690|17.555489|8.645415|5.626395|5.563774|5.699461|0.122626|0.122108|0.157444|0.114429|0.087456|0.100703|0.137395|0.195679|0.300855|0.500000| |7.280886|8.815837|5.730303|4.109004|3.273693|5.142067|5.692589|8.638266|17.562666|8.625888|8.676123|5.694687|0.143617|0.201718|0.202685|0.109889|0.078764|0.086764|0.110767|0.122888|0.213548|0.197641|0.500000| |4.224019|5.542425|4.867715|3.570633|3.088595|5.587703|6.635077|7.100249|8.836429|17.527022|12.645476|8.962880|0.097424|0.119809|0.108661|0.089537|0.073530|0.087442|0.123628|0.145435|0.205531|0.141725|0.215445|0.500000| |4.945147|5.701459|4.781823|3.759447|3.177822|4.577119|4.309436|4.540927|6.705107|9.353921|25.872686|5.698815|0.114753|0.161398|0.116971|0.098634|0.077219|0.086173|0.105691|0.097993|0.118116|0.105186|0.184378|0.224895|0.500000| |5.505493|7.074778|6.693219|5.122960|4.236207|6.167413|4.943243|4.712190|6.782714|9.379649|25.889257|7.078481|0.133913|0.165730|0.121012|0.127751|0.099130|0.114433|0.140308|0.109581|0.113776|0.110441|0.158901|0.182520|0.327184|0.500000| |3.547767|4.841296|5.474022|4.153045|3.903213|8.500273|8.409606|5.629537|5.609135|8.498687|9.094319|17.721250|0.088904|0.094826|0.088517|0.096116|0.089367|0.121183|0.212470|0.199684|0.142747|0.122648|0.123059|0.205604|0.139989|0.168981|0.500000| 479.364543 -2567.544690 952.794177 -69.242713 -1204.628683 724.961974 -479.666709 2.000630 405B000000000006 4191882C63FFFFFF 4129804091745D16 40D01FC000000000 BFF0000000000000 413348E900000000