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2.8615 2.4433 1.7364 1.6611 1.6871 1.7862 8.8294 13.5467 6.3228 6.5188 6.5839 6.5895 6.3450 6.5957 6.9230 7.0024 7.0817 7.0147 7.0229 7.1032 6.9772 7.1849 7.6606 0.1455 0.1429 0.1685 0.2746 0.6840 0.8398 0.5894 0.6434 0.9352 2.4813 0.5937 1.5507 7.5792 1.3125 1.8123 9.7981 1.5534 26.6687 2.8602 1.4778 11.2502 2.0731 2.9274 1.8681 3.8211 6.9049 1.2330 43.4662 8.3959 1.3742 3.3119 1.2393 1.3598 11.9560 14.7020 5.0924 1.6930 16.6861 7.9118 7.5891 0.4205 3.9733 22.1626 2.8120 2.5307 1.3946 12.2159 2.6830 6.0816 2.4778 6.6363 13.6801 0.9222 9.8182 1.7240 2.1706 0.8047 1.9923 4.3514 4.2377 36.7044 18.7262 54.3349 49.8361 42.5313 55.2054 34.6536 26.2870 42.7408 13.8034 8.9709 60.0871 12.4652 44.8977 15.8606 4.6049 3.9634 1.6500 0.1322 2.6879 1.0621 4.3224 0.8222 2.7437 2.5394 2.2123 4.4673 18.1873 3.3020 7.2778 3.3174 3.1711 4.6941 6.6724 9.6446 8.9640 3.1755 9.8158 4.8592 2.9925 5.9746 2.2254 3.9252 3.7134 1.7805 4.8466 5.5498 6.0756 7.7860 0.5828 3.1729 1.5920 6.3045 2.3586 4.5797 11.4606 3.8725 25.8398 13.3103 0.8441 5.1922 7.8714 25.2492 3.6233 3.3081 14.3083 2.8232 34.6539 15.0110 29.4168 23.3105 7.8933 8.4294 19.7603 253.7348 124.9918 53.1760 130.1057 117.6251 112.5535 158.9536 81.9814 24.4692 22.0662 54.3287 65.8196 157.9048 44.6751 215.9094 81.0112 0.6852 0.6371 0.7217 0.6963 0.5614 0.6590 0.6746 0.7316 0.7269 0.6786 0.7316 0.4507 0.2975 0.5578 0.2333 0.3595 0.5111 0.5390 0.2279 0.0771 0.5202 0.7287 0.4819 0.7500 0.7399 0.6414 0.7452 0.7290 0.7436 0.3976 0.5807 0.7498 0.5187 0.5257 0.5316 0.4581 0.6008 0.7476 0.7497 0.6806 0.7191 0.2912 0.4406 0.4769 0.7499 0.7497 0.3613 0.4869 0.4590 0.7359 0.5157 0.6707 0.5722 0.2351 0.5043 0.6500 0.7133 0.7299 0.2419 0.2615 0.2255 0.7336 0.5387 0.3750 0.0709 0.1453 0.7300 0.7474 0.7235 0.7467 0.5376 0.2154 0.1737 0.1455 0.7493 0.8132 0.7783 0.8383 0.8209 0.7191 0.7944 0.8057 0.8450 0.8419 0.8086 0.8450 0.6213 0.4586 0.7161 0.3783 0.5288 0.6765 0.7005 0.3712 0.1432 0.6844 0.8431 0.6503 0.8571 0.8505 0.7815 0.8540 0.8433 0.8529 0.5690 0.7347 0.8570 0.6831 0.6891 0.6942 0.6283 0.7506 0.8556 0.8569 0.8099 0.8366 0.4511 0.6116 0.6458 0.8571 0.8570 0.5308 0.6549 0.6292 0.8479 0.6804 0.8029 0.7279 0.3807 0.6705 0.7878 0.8327 0.8438 0.3895 0.4145 0.3680 0.8463 0.7002 0.5454 0.1324 0.2538 0.8439 0.8554 0.8396 0.8550 0.6993 0.3544 0.2959 0.2540 0.8567 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 6 7 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 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 1368.74857 1724.34706 2301.15281 0.99849 -0.05237 0.01675 0.05243 0.99862 -0.00355 -0.01654 0.00442 0.99985 1 0.06328 0.05023 0.03764 1.31853 1.04662 0.78428 122.67 211.70 283.90 349.99 361.95 431.78 486.81 551.12 560.59 637.87 681.46 783.94 862.89 917.88 991.63 1041.29 1131.48 1147.85 1221.93 1249.03 1265.29 1324.00 1363.68 1392.72 1413.58 1456.26 1490.87 1542.30 1553.47 1593.94 1631.62 1660.86 1697.18 1722.07 1745.32 1790.67 1813.67 1834.97 1916.43 1947.36 1969.05 2014.34 2053.09 2114.54 2133.05 2143.32 2156.51 2185.78 2199.31 2209.46 2237.30 2256.33 2279.27 2322.25 2341.14 2356.55 2374.29 2388.81 2627.52 2723.81 4565.15 4597.89 4601.69 4608.39 4620.08 4658.11 4701.84 4731.79 4755.04 4759.91 4768.44 4779.73 4795.08 4809.40 4908.31 0.256402 0.265762 0.266707 0.222117 -479.390655 -479.381295 -479.380350 -479.424940 1.495556D-04 MUNgauss RevisionA2.1 retrievium 30-Sep-2022 GDB_13 Smiles: CC1CC2CC=CC(=C)C3C2N13 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 28.793307 25.026283 17.240654 23.160462 10 6 7 9 1 |36.858105| |12.520064|36.858105| |7.346490|12.388266|36.858105| |5.012702|7.864811|12.346227|36.858105| |3.833929|5.043288|7.325834|12.468635|36.858105| |3.740588|4.493769|6.009918|7.355585|12.635090|36.858105| |4.158346|4.726812|5.716241|6.131955|7.386384|14.365743|36.858105| |5.339240|5.974104|6.165276|6.142136|5.809994|7.465341|12.856482|36.858105| |5.194766|4.989250|4.768396|4.408211|4.180024|5.180364|7.874002|14.360417|36.858105| |5.708700|7.472266|6.605257|7.423592|5.843718|5.977537|7.292521|12.617505|7.792655|36.858105| |5.185876|8.094495|7.888043|12.514749|7.447997|6.001253|5.932766|7.185562|5.020213|12.965544|36.858105| |7.612553|12.984293|7.874483|7.820072|5.154043|4.673910|5.093210|7.106501|5.574722|13.019267|13.162670|53.358707| |17.535949|8.854102|6.630980|4.442596|3.510676|3.384535|3.629922|4.301406|4.207875|4.418547|4.264921|7.570168|0.500000| |17.563273|8.850308|5.418640|4.204521|3.289911|3.211250|3.574734|4.619542|4.689522|5.185073|4.649121|9.545679|0.301136|0.500000| |17.603893|8.780275|6.673601|4.730678|3.860356|4.023747|4.748858|6.362543|6.744157|5.956159|4.901957|9.107793|0.301487|0.300871|0.500000| |8.985387|17.528390|8.906451|6.737700|4.413091|3.772996|3.806031|4.520145|3.909085|5.663743|6.774093|12.822772|0.217288|0.215268|0.174161|0.500000| |6.218229|8.715688|17.557572|8.694529|6.108963|4.917045|4.502288|4.601056|3.817345|4.821368|5.754947|7.816804|0.178625|0.132363|0.151965|0.223956|0.500000| |7.021879|8.755551|17.605599|8.714287|7.059842|6.943075|7.028403|7.197463|5.588509|6.363899|6.407339|8.792897|0.177685|0.141578|0.206521|0.175287|0.303642|0.500000| |4.363876|6.586271|8.861710|17.520365|8.977200|5.475203|4.582071|4.575689|3.547303|5.540838|9.007656|8.643125|0.112076|0.105360|0.110328|0.183074|0.225176|0.175477|0.500000| |3.277211|4.219313|5.413868|8.869342|17.477964|8.973627|5.964699|4.905650|3.665360|5.216167|6.795003|6.225855|0.083431|0.080947|0.090841|0.107006|0.131588|0.141414|0.218406|0.500000| |3.518354|4.451642|6.628455|8.888465|17.502180|9.043959|5.772096|4.600782|3.564799|4.494107|5.478646|5.761728|0.093240|0.083634|0.097624|0.112255|0.174911|0.180247|0.219507|0.305787|0.500000| |3.148971|3.626542|4.683430|5.421581|8.766069|17.662825|9.335052|5.497766|4.286650|4.499323|4.523422|5.031341|0.081339|0.076343|0.093956|0.087557|0.114509|0.148814|0.123735|0.205939|0.223074|0.500000| |3.602614|3.846999|4.459760|4.573538|5.450457|9.314202|17.677169|8.869427|7.416340|5.446495|4.472172|5.524200|0.089420|0.087881|0.116179|0.088637|0.103476|0.151401|0.101625|0.130672|0.129711|0.232997|0.500000| |4.341413|4.071841|4.090637|3.766890|3.765762|4.838207|7.223243|9.060152|17.706349|5.528890|4.031282|5.840909|0.103587|0.109037|0.155021|0.091918|0.094946|0.136443|0.086263|0.092246|0.092241|0.117867|0.225782|0.500000| |5.488960|4.947773|4.314242|3.946643|3.580936|4.124216|5.572522|9.068605|17.713755|7.178021|4.681311|7.720441|0.120042|0.147837|0.196382|0.109747|0.098005|0.132575|0.091209|0.089313|0.086136|0.096996|0.145559|0.289136|0.500000| |4.701961|5.595194|4.838761|5.440750|4.636101|4.812231|5.804771|8.916608|6.986080|17.685330|8.819416|12.454462|0.103823|0.127693|0.135856|0.128955|0.106054|0.130405|0.124031|0.123155|0.102791|0.107109|0.131988|0.141806|0.197071|0.500000| |4.158149|5.896204|5.648322|8.531181|6.191704|4.956200|4.761134|5.423272|4.111507|8.611391|17.669945|11.955436|0.098397|0.108927|0.108553|0.154068|0.127775|0.131813|0.218743|0.180128|0.132551|0.110323|0.105469|0.094800|0.109460|0.214479|0.500000| 479.364058 -2581.095484 959.439312 -69.211025 -1211.503139 731.856081 -479.647059 2.000590 4065FFFFFFFFFFFA 4190250A87FFFFFD 41277BB23A2E8B9F 40FBA60000000000 C032000000000000 41882BF8E7FFFFFE