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80.7128 13.8608 13.7979 74.9217 0.9339 1.8981 4.6953 2.5761 3.1240 5.1171 0.9370 1.6577 0.3541 0.4645 3.6996 1.0798 0.4361 2.6857 1.9501 3.8018 2.7359 13.3236 4.2798 2.7424 3.9259 9.5105 6.5002 2.2276 3.8162 0.2470 5.9019 6.2581 1.3883 6.8939 7.5998 11.1232 7.8066 12.9383 8.9987 14.9239 13.4448 1.1119 4.7071 9.2720 3.3055 6.9418 10.3368 4.7820 7.7024 6.8263 2.6560 0.7156 1.4942 7.2303 12.6504 3.7984 2.2566 9.9558 2.3567 5.7148 7.5992 20.7130 21.9984 13.2067 14.4472 30.1649 5.8669 6.2751 215.0676 451.3888 19.2173 140.3348 11.8788 187.0940 46.5236 127.7891 50.2503 111.6842 92.2241 115.7256 45.1693 46.5644 70.0980 83.1643 66.4800 31.0145 47.5785 23.3298 0.7469 0.7499 0.7480 0.7465 0.7421 0.6001 0.7175 0.5431 0.4556 0.6320 0.7228 0.7491 0.6490 0.0966 0.2050 0.1945 0.7435 0.7434 0.7491 0.1644 0.3743 0.6939 0.0287 0.7239 0.2167 0.2509 0.4255 0.2565 0.2902 0.3244 0.7125 0.7279 0.7111 0.4765 0.3334 0.2975 0.3454 0.6861 0.6197 0.7499 0.4715 0.1554 0.6282 0.7220 0.6279 0.7067 0.7149 0.6358 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1367.06801 2969.19588 3331.81656 0.99994 -0.00918 -0.00649 0.00920 0.99995 0.00343 0.00646 -0.00349 0.99997 1 0.06336 0.02917 0.02600 1.32015 0.60782 0.54167 89.30 113.36 117.28 188.00 215.45 293.93 324.16 331.99 367.97 382.13 399.65 477.09 511.15 547.47 620.12 679.68 733.55 871.73 873.35 896.57 962.36 1114.48 1117.93 1157.29 1220.15 1251.12 1347.74 1379.04 1451.22 1454.30 1462.55 1473.84 1505.00 1517.72 1548.41 1603.11 1670.55 1686.66 1695.19 1778.01 1828.79 1876.99 1891.29 1910.53 1934.92 2005.92 2008.38 2044.73 2085.75 2128.50 2162.75 2176.20 2241.49 2260.84 2266.79 2346.39 2349.44 2353.77 2356.34 2356.60 2367.39 2376.61 2392.31 2400.94 2677.28 3451.16 4605.69 4615.84 4618.32 4622.01 4644.30 4657.60 4681.94 4686.34 4689.39 4696.41 4702.79 4714.12 4717.70 4730.45 4760.58 4791.15 4810.65 5271.92 0.286121 0.298929 0.299873 0.247467 -464.496293 -464.483486 -464.482542 -464.534947 1.757672D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: CC(C)C1(CCC1)C=C(C)C#C RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 24.092173 19.450804 38.055771 26.126306 4 6 4 |36.858105| |12.408192|36.858105| |7.589446|12.420063|36.858105| |7.501531|12.262164|7.326527|36.858105| |4.774121|7.047160|6.112055|12.165457|36.858105| |4.281037|5.361452|4.794705|8.748717|12.367360|36.858105| |6.071640|7.186865|5.849250|12.229288|8.859727|12.375834|36.858105| |6.267934|7.554644|4.869858|12.505241|7.464951|6.394958|7.574232|36.858105| |4.895809|5.826955|4.102240|7.410428|5.932483|4.826735|5.042338|14.325171|36.858105| |4.209948|5.357434|4.100643|5.977905|5.638701|4.188091|4.121213|7.486576|12.596519|36.858105| |3.927981|4.188827|3.175178|4.934722|4.198397|3.790447|3.938422|7.968563|13.158629|7.660184|36.858105| |3.281597|3.361861|2.665863|3.813410|3.355970|3.152870|3.255717|5.458656|7.225681|5.407160|16.021154|36.858105| |17.546482|8.783014|6.987933|5.462684|3.938549|3.506736|4.584592|4.779948|4.096127|3.750901|3.419984|2.938704|0.500000| |17.570458|8.721065|5.491663|6.882161|4.408970|4.046770|5.561764|7.104088|5.572555|4.447818|4.630087|3.846353|0.302274|0.500000| |17.533290|8.744509|6.842882|6.725266|4.525343|4.407024|6.685571|5.431381|4.158050|3.554050|3.460508|2.963267|0.302116|0.301306|0.500000| |8.956547|17.538022|8.981709|8.883366|6.176751|4.517174|5.378559|7.184607|6.490752|6.635775|4.535876|3.587744|0.215530|0.212854|0.173836|0.500000| |6.726205|8.699882|17.546655|6.628749|5.763030|5.060165|6.415379|4.419160|3.625852|3.495935|2.895416|2.470546|0.167668|0.137901|0.198025|0.173647|0.500000| |5.493239|8.707431|17.576554|6.549582|6.596912|4.782819|5.175177|4.504231|3.983142|4.238380|3.067983|2.578362|0.143170|0.122339|0.138765|0.215879|0.301491|0.500000| |7.111427|8.832063|17.544197|5.405800|4.574130|3.775595|4.515980|4.076206|3.593883|3.652091|2.889886|2.474458|0.216790|0.143752|0.174464|0.214593|0.302711|0.303102|0.500000| |4.051834|5.655643|4.886649|8.365685|17.615420|8.467221|6.174775|6.993153|6.489610|6.772857|4.544882|3.597052|0.096033|0.108322|0.104239|0.154153|0.124193|0.150893|0.108576|0.500000| |4.509667|6.746755|7.132563|8.596719|17.602637|8.737674|7.076351|5.494168|4.664127|4.776960|3.477911|2.868045|0.107648|0.110681|0.119990|0.164227|0.187988|0.243730|0.142948|0.301224|0.500000| |3.782091|4.487473|3.884448|7.001670|8.698596|17.573978|8.695040|6.420034|5.021876|4.187165|4.114545|3.448165|0.087113|0.104212|0.106774|0.110475|0.110769|0.107508|0.088795|0.213469|0.173713|0.500000| |3.653861|4.422096|4.334650|6.120462|8.454641|17.578775|8.457226|4.697029|3.805204|3.466432|3.127505|2.685681|0.086152|0.094522|0.106837|0.105100|0.132663|0.122933|0.096860|0.180495|0.214447|0.300624|0.500000| 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|4.025556|4.814785|3.770141|4.835006|4.391513|3.439767|3.505397|5.873103|8.896029|17.548797|6.967780|5.317803|0.103876|0.119965|0.093018|0.172403|0.088764|0.106621|0.097565|0.137439|0.109062|0.094912|0.081439|0.086316|0.090489|0.129600|0.302811|0.500000| |4.501048|6.346545|4.978932|6.797461|6.840905|4.563645|4.442440|6.988675|8.786221|17.647371|5.564290|4.205909|0.111734|0.124317|0.104966|0.228137|0.113407|0.150158|0.119755|0.229279|0.167491|0.120041|0.105428|0.108183|0.106773|0.139808|0.301176|0.301544|0.500000| |2.837097|2.851836|2.330588|3.164472|2.842304|2.725860|2.802724|4.230383|5.158309|4.223613|8.482824|18.028189|0.071918|0.091255|0.072380|0.083724|0.060632|0.062709|0.060825|0.083948|0.068876|0.082710|0.065948|0.067924|0.081574|0.123938|0.117270|0.118323|0.095463|0.500000| 464.546543 -2485.696650 922.884087 -68.760263 -1167.026283 702.243868 -464.782414 2.000508 3CFA00000000001D 4177EFDB80000002 4111059666666668 4068000000000000 3CD0000000000000 4092000000000000