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1.6333 1.6687 1.7172 1.8628 1.9090 9.2885 13.4339 12.0510 6.3131 6.3887 6.3890 6.4207 6.2955 6.7755 6.8075 6.8436 7.0400 7.0796 6.9686 7.2772 7.2602 7.6852 8.8251 0.0925 0.3254 0.2616 0.6398 1.9766 2.3832 0.4881 2.0170 3.0055 0.0890 0.1914 5.1126 1.3229 1.7649 4.1135 2.0458 2.9810 35.0235 3.6685 0.2421 29.9026 16.7876 17.6974 32.7573 19.9040 51.2526 4.8346 2.6538 11.2828 2.1496 8.8152 3.4255 0.8714 7.3849 1.0201 27.5330 17.4604 2.0372 0.0677 6.7850 10.2906 7.3013 5.8309 0.3727 3.4641 3.5878 0.6530 17.9100 16.2114 0.3464 1.7044 1.6864 4.0464 6.0868 1.0419 21.8254 32.9374 2.9071 2.6369 27.6861 0.3724 48.2695 49.4840 72.1060 37.1099 47.6737 40.9692 26.4616 28.9553 13.7173 12.4190 52.3891 17.8619 27.2273 0.4731 2.3279 0.1048 0.6685 6.1743 2.9996 0.3279 1.0943 5.1788 2.0088 9.3215 2.5382 4.8541 2.8038 0.8759 2.8624 8.3970 5.8377 7.5759 3.5141 18.6450 3.0465 12.9049 1.3243 2.7518 4.0088 5.7884 1.1782 5.8843 0.7310 3.0416 3.5140 9.0744 6.7148 5.3827 2.2913 4.0318 8.3818 7.1012 3.6064 24.8560 5.9310 11.6427 4.0799 59.2876 5.4650 1.8961 3.1674 3.5899 8.4615 3.6688 12.4656 55.6440 20.3809 47.7348 28.5300 9.5675 4.0070 2.7650 13.6178 594.1853 131.9835 6.4975 63.9367 149.1449 178.8257 137.4817 70.4936 97.4826 53.8927 89.8825 54.0647 162.2772 128.0464 100.7563 55.2849 0.7400 0.7305 0.7271 0.7473 0.6883 0.7441 0.6900 0.6895 0.6781 0.2652 0.4414 0.7069 0.5824 0.4403 0.4186 0.5545 0.2451 0.6119 0.5798 0.6962 0.3033 0.1197 0.7475 0.4690 0.5744 0.7498 0.6855 0.7500 0.7325 0.4941 0.7219 0.3947 0.4454 0.6499 0.5040 0.6540 0.7275 0.5340 0.7378 0.3592 0.4611 0.4894 0.1787 0.3514 0.6840 0.4984 0.7194 0.7492 0.5744 0.6624 0.5872 0.3550 0.7222 0.5965 0.6093 0.7015 0.7215 0.7436 0.2124 0.2892 0.2350 0.7495 0.2615 0.1787 0.0627 0.5468 0.4739 0.7070 0.7409 0.6323 0.1825 0.1710 0.2192 0.5971 0.2968 0.8506 0.8442 0.8420 0.8554 0.8154 0.8532 0.8166 0.8162 0.8082 0.4192 0.6125 0.8283 0.7361 0.6114 0.5901 0.7134 0.3937 0.7592 0.7340 0.8209 0.4654 0.2138 0.8555 0.6385 0.7297 0.8570 0.8134 0.8571 0.8456 0.6614 0.8385 0.5660 0.6163 0.7878 0.6702 0.7908 0.8422 0.6962 0.8491 0.5285 0.6311 0.6572 0.3032 0.5200 0.8123 0.6653 0.8368 0.8566 0.7297 0.7969 0.7399 0.5239 0.8387 0.7473 0.7572 0.8246 0.8382 0.8529 0.3504 0.4486 0.3806 0.8568 0.4146 0.3033 0.1180 0.7070 0.6430 0.8284 0.8512 0.7747 0.3086 0.2920 0.3596 0.7477 0.4578 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 959.89503 2776.84176 3634.96594 1.00000 0.00126 -0.00083 -0.00126 1.00000 0.00192 0.00083 -0.00192 1.00000 1 0.09023 0.03119 0.02383 1.88014 0.64993 0.49649 122.56 176.04 195.06 213.88 268.10 305.79 370.80 467.69 474.73 560.37 657.27 675.58 773.20 804.55 853.88 873.78 962.93 1097.31 1121.58 1139.44 1253.25 1316.69 1381.55 1407.63 1479.07 1525.05 1540.70 1587.88 1606.59 1610.99 1636.23 1649.83 1661.54 1717.36 1724.99 1777.96 1801.05 1844.46 1885.12 1923.45 1952.78 1985.85 2021.90 2089.28 2122.68 2144.73 2174.57 2182.30 2199.31 2238.45 2263.53 2289.03 2335.65 2344.47 2355.72 2361.78 2374.64 2615.08 2679.99 2711.07 4528.45 4548.03 4581.95 4595.24 4608.97 4656.79 4672.25 4678.22 4741.83 4785.95 4804.32 4823.62 4833.61 4918.16 5370.88 0.254987 0.265465 0.266410 0.219036 -479.410782 -479.400303 -479.399359 -479.446732 1.588898D-04 MUNgauss RevisionA2.1 retrievium 12-Jun-2022 GDB_13 Smiles: CC1=C(CC2C=CCNC12)C=C RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 24.504151 39.992665 9.938282 21.355535 9 6 7 8 1 |36.858105| |12.709327|36.858105| |7.413208|14.258775|36.858105| |4.957939|8.045601|12.457306|36.858105| |5.042700|8.055042|8.078626|12.447243|36.858105| |3.779274|5.127739|5.028894|7.108361|12.654931|36.858105| |3.610631|4.539608|4.111285|5.018614|7.825297|14.395230|36.858105| |4.228040|5.004653|4.095108|4.430282|6.578597|7.580289|12.521702|36.858105| |6.106308|7.394905|5.260236|5.145991|7.720097|6.564177|7.542519|13.001637|53.358707| |7.263335|12.582800|8.216513|8.009903|12.511237|7.734101|7.015401|8.037651|17.907013|36.858105| |6.008916|7.610223|12.985200|7.260754|5.072032|3.685421|3.130184|3.121157|5.186343|5.078434|36.858105| |4.242357|5.128347|7.675455|6.226812|4.275077|3.320316|2.794884|2.694847|4.251984|3.989682|14.386409|36.858105| |17.604867|8.808927|6.855989|4.480201|4.234892|3.246180|3.052203|3.426646|6.225251|5.377194|6.716588|4.631637|0.500000| |17.550270|8.913075|5.789347|4.301275|4.694880|3.631794|3.578902|4.359758|8.873747|6.541782|4.803125|3.606294|0.301167|0.500000| |17.525358|8.930668|5.891699|4.355407|4.475524|3.572508|3.528053|4.224980|7.909574|6.596249|4.930852|3.710562|0.301151|0.303918|0.500000| |4.099510|5.902091|8.689565|17.561525|8.677740|6.020466|4.316931|3.745114|5.716667|5.716460|6.674408|6.555573|0.107552|0.102495|0.099786|0.500000| |4.371852|6.452804|8.788056|17.483938|8.713510|6.584295|4.797445|4.142953|6.164286|6.732984|6.223262|5.779435|0.111068|0.104075|0.113337|0.301906|0.500000| |4.848622|7.157374|7.140285|9.050486|17.466351|9.003692|6.532429|5.873759|9.750376|9.012325|4.854863|4.111892|0.115499|0.132893|0.114800|0.222854|0.174852|0.500000| |3.197719|4.185227|4.366658|6.349902|8.456929|17.678309|9.109275|5.451404|6.517135|5.534842|3.391855|3.197305|0.078875|0.085008|0.084326|0.165334|0.173904|0.191698|0.500000| |3.014751|3.621442|3.365883|4.044386|5.551653|9.128961|17.665931|8.605475|7.448518|5.051746|2.683672|2.454898|0.072504|0.083361|0.083000|0.100827|0.111073|0.136389|0.218685|0.500000| |3.685992|4.127755|3.457520|3.673279|5.144232|5.868091|8.876742|17.548016|12.460470|5.811643|2.743998|2.401159|0.085062|0.109711|0.101458|0.090039|0.094784|0.139463|0.127823|0.210189|0.500000| |4.011985|4.532567|3.726653|3.941276|5.287832|6.004924|8.934310|17.508181|12.447084|6.739615|2.917255|2.535761|0.090977|0.112275|0.117679|0.092376|0.107340|0.127622|0.129659|0.207217|0.304940|0.500000| |5.722146|6.707469|5.012247|4.865965|7.223283|5.987063|6.522623|9.388354|25.856656|9.450637|3.730229|3.074009|0.123532|0.183359|0.141528|0.115735|0.114460|0.220543|0.125857|0.137350|0.236402|0.183805|0.500000| |6.234197|9.036796|6.854941|7.015637|8.916341|7.178788|6.875584|7.618077|12.760840|17.459544|4.616031|3.757657|0.133740|0.149445|0.178941|0.140295|0.193550|0.175618|0.149365|0.143296|0.149018|0.208010|0.184027|0.500000| |6.660454|6.943954|8.773357|5.341877|4.238817|3.199914|2.826637|2.914589|4.902605|4.539632|17.699545|9.234226|0.241453|0.145733|0.148615|0.136727|0.131599|0.115457|0.081279|0.067966|0.072258|0.076500|0.098675|0.115214|0.500000| |3.703315|4.147997|5.515535|4.607961|3.453682|2.796764|2.416372|2.354775|3.673224|3.303794|9.104647|17.720940|0.115743|0.089226|0.091652|0.134755|0.122173|0.093822|0.075396|0.059905|0.059168|0.062141|0.074203|0.087447|0.221736|0.500000| |3.711635|4.646701|6.876791|6.890467|4.473072|3.554884|2.911490|2.711995|4.157325|3.911532|9.036368|17.719464|0.107313|0.089590|0.092148|0.223036|0.185441|0.117612|0.098068|0.071459|0.066934|0.070637|0.083226|0.103578|0.173953|0.289718|0.500000| 479.345022 -2505.598863 921.769023 -69.194629 -1173.679447 694.013676 -479.665771 2.000669 4038000000000007 4191492393FFFFFD 41292490D745D170 40D6344000000000 BBC79CA100000000 4160E251E0000001