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159.10480 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 |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| 56.9664 76.0921 122.0694 155.7105 206.4621 218.1485 261.7823 279.2163 306.6635 378.6384 420.4402 478.2971 495.4475 542.8901 573.7817 608.8120 657.8653 741.6999 792.9550 800.7890 806.5417 857.8073 874.5973 896.0226 970.8140 997.2428 998.7464 1014.9815 1042.6002 1101.0413 1117.1796 1162.5892 1168.5196 1193.9298 1243.4990 1254.5204 1269.8141 1313.4619 1340.4260 1367.7918 1371.9197 1378.2792 1452.5829 1461.4842 1476.0619 1508.6572 1531.0631 1567.7667 1608.7966 1621.0031 1637.0806 1643.6054 1646.5053 1671.0209 2403.2168 2612.7922 3217.0115 3218.8170 3240.7318 3247.8226 3256.2315 3284.7269 3288.9402 3297.4704 3309.7606 3339.4388 3342.1097 3359.1455 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1.8179 2.9808 1.6341 0.1964 1.9458 3.3442 0.2473 1.5513 0.2054 4.5288 1.5426 1.2390 6.8528 8.6480 4.0047 10.2291 44.9049 41.1863 4.9202 2.9683 3.9484 1.5683 3.9813 3.1259 1.5515 1.0014 2.5905 2.9804 7.9782 0.4261 0.2326 5.9845 1.7057 1.0537 1.3442 3.6885 7.4985 5.6207 3.8485 2.9555 7.8267 0.1769 2.6307 1.0167 0.8180 2.8426 3.6058 3.2811 0.9339 3.1665 7.3805 0.9401 15.6303 42.0642 29.7293 9.1304 7.4042 48.0917 25.1996 36.0659 48.8637 10.4208 5.2538 25.5955 20.7013 61.4254 1.2904 2.0560 2.2089 3.6552 6.9358 1.0223 0.5021 2.0096 1.1132 0.7009 5.5078 2.4959 5.0935 2.2206 3.5619 6.9856 7.2581 1.7734 3.9119 2.9618 2.7130 8.9317 13.1195 7.1634 14.1336 2.5942 3.4148 1.4070 9.8747 2.5999 6.5176 5.5361 7.5281 10.2212 6.7815 1.3782 1.0979 3.3084 5.7258 5.4750 4.2456 5.5136 1.0596 1.3485 1.6126 3.6076 5.5911 1.7121 4.2906 10.9309 12.9166 9.6024 11.5617 9.1903 137.2881 63.9686 100.0158 78.0594 86.5598 118.3156 77.8273 61.2364 79.5547 68.4795 79.2121 43.8189 78.6306 109.4450 35.9937 0.7259 0.7480 0.7201 0.7481 0.7361 0.2322 0.7434 0.7252 0.6768 0.7420 0.7090 0.6411 0.5149 0.7278 0.2579 0.2994 0.2832 0.6728 0.2402 0.7142 0.6360 0.6957 0.2056 0.3569 0.1716 0.4925 0.5170 0.6766 0.6886 0.5416 0.6985 0.7440 0.6186 0.7313 0.7052 0.7483 0.4546 0.6427 0.6975 0.7358 0.2296 0.6499 0.6455 0.5343 0.5797 0.6799 0.5391 0.7430 0.4526 0.7498 0.7485 0.7369 0.7004 0.7299 0.2774 0.2717 0.1838 0.0443 0.3487 0.1705 0.2295 0.7446 0.6071 0.7472 0.3848 0.2094 0.5543 0.1179 0.2538 0.8412 0.8558 0.8373 0.8559 0.8480 0.3769 0.8528 0.8407 0.8073 0.8519 0.8297 0.7813 0.6798 0.8424 0.4101 0.4609 0.4414 0.8044 0.3874 0.8333 0.7775 0.8205 0.3411 0.5261 0.2929 0.6599 0.6817 0.8071 0.8156 0.7026 0.8225 0.8532 0.7643 0.8448 0.8271 0.8560 0.6251 0.7825 0.8218 0.8478 0.3734 0.7878 0.7846 0.6964 0.7340 0.8095 0.7006 0.8526 0.6231 0.8570 0.8562 0.8485 0.8238 0.8438 0.4343 0.4273 0.3105 0.0849 0.5171 0.2913 0.3733 0.8536 0.7555 0.8553 0.5557 0.3462 0.7132 0.2110 0.4049 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 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 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 1101.65671 2667.68902 3144.99063 0.99986 0.01649 0.00008 -0.01649 0.99986 -0.00418 -0.00015 0.00418 0.99999 1 0.07862 0.03247 0.02754 1.63821 0.67652 0.57385 81.96 109.48 175.63 224.03 297.05 313.87 376.65 401.73 441.22 544.78 604.92 688.16 712.84 781.10 825.54 875.94 946.52 1067.14 1140.89 1152.16 1160.43 1234.19 1258.35 1289.18 1396.78 1434.81 1436.97 1460.33 1500.07 1584.15 1607.37 1672.71 1681.24 1717.80 1789.12 1804.98 1826.98 1889.78 1928.57 1967.95 1973.89 1983.04 2089.94 2102.75 2123.72 2170.62 2202.86 2255.67 2314.70 2332.26 2355.39 2364.78 2368.95 2404.23 3457.69 3759.23 4628.56 4631.16 4662.69 4672.89 4684.99 4725.99 4732.05 4744.32 4762.01 4804.71 4808.55 4833.06 5269.85 0.227415 0.238259 0.239203 0.190696 -478.239156 -478.228311 -478.227367 -478.275875 1.626966D-04 MUNgauss RevisionA2.1 retrievium 13-Jun-2022 GDB_13 Smiles: CC1(CCC2C(CC#N)C12)C#C RHF 6-31G(d) (6D,10F) C1 159.104799 |X|Y|Z| 36.254882 22.763413 15.832218 23.553125 6 6 6 |36.858105| |12.406181|36.858105| |7.388183|12.258310|36.858105| |5.003955|7.692341|12.349194|36.858105| |5.061963|7.706609|7.765245|12.502098|36.858105| |5.567544|7.107384|6.382697|7.283970|12.701832|36.858105| |5.224412|5.681126|5.834374|5.987054|7.102952|12.524453|36.858105| |5.083184|4.762611|4.453740|4.219027|4.892394|7.674617|12.915679|36.858105| |4.542636|4.005445|3.656756|3.407799|3.868599|5.481637|7.298326|16.780601|53.358707| |7.381516|12.415262|7.807484|7.780545|12.690214|12.651400|6.953953|5.492461|6.034097|36.858105| |7.757659|12.845039|7.703204|5.968372|5.860159|4.949018|3.995814|3.517709|4.242034|7.867665|36.858105| |5.470375|7.132951|5.441131|4.671417|4.575576|3.879037|3.215007|2.899298|3.584353|5.532786|16.040104|36.858105| |17.562890|8.783928|6.719524|4.448412|4.184330|4.344398|4.249899|4.135589|5.180066|5.425834|7.029282|5.364898|0.500000| |17.577516|8.777187|5.417141|4.155334|4.479189|5.012227|4.522707|4.679771|6.007526|6.695963|7.056958|5.387677|0.301554|0.500000| |17.584424|8.765816|6.724036|4.805816|4.913727|5.974398|6.372919|6.643387|7.948348|6.696536|5.591853|4.230876|0.300914|0.301785|0.500000| |6.204719|8.691451|17.603059|8.693425|5.700834|4.707488|4.410695|3.599841|4.196764|5.705848|7.466593|5.730456|0.178830|0.132252|0.150987|0.500000| |7.266338|8.769214|17.593255|8.717408|6.313822|6.118938|6.652186|5.060666|5.561306|6.402806|5.678340|4.296086|0.187787|0.144265|0.213163|0.305395|0.500000| |4.276092|6.348302|8.787334|17.564047|8.950090|5.451851|4.493732|3.424648|3.914006|6.228685|5.916524|4.975621|0.109844|0.102424|0.110138|0.223522|0.175437|0.500000| |4.206327|5.631859|8.676587|17.539094|8.686738|6.328347|6.028063|4.148315|4.541297|5.770246|4.499376|3.713307|0.106657|0.098198|0.118277|0.191569|0.220863|0.303339|0.500000| |4.034920|5.638245|5.586175|8.537790|17.703364|8.610924|5.460069|4.077574|4.569126|8.440904|4.940716|4.173234|0.095819|0.103969|0.108148|0.126766|0.130691|0.217739|0.191125|0.500000| |4.531137|5.367426|4.727881|5.412234|8.833305|17.673143|8.877849|6.972494|7.300627|8.895161|4.179421|3.448324|0.101064|0.121312|0.133463|0.104307|0.126345|0.123675|0.136446|0.219058|0.500000| |4.038181|4.427644|4.758319|5.312829|6.137153|8.918121|17.558045|9.175193|8.331414|5.358048|3.363084|2.804239|0.095796|0.100034|0.130538|0.105336|0.147311|0.115149|0.161270|0.143421|0.215279|0.500000| |5.680998|6.100577|7.146990|6.621806|6.524695|8.702169|17.666935|9.173015|8.322195|6.334839|4.167000|3.315825|0.132844|0.127663|0.197924|0.145998|0.264762|0.133675|0.192544|0.136671|0.172578|0.304726|0.500000| |6.260899|8.571577|5.591854|5.632503|8.458439|8.672852|5.373672|4.739224|5.544988|17.716820|7.292228|5.613501|0.132454|0.181334|0.153863|0.126291|0.132275|0.139279|0.123666|0.202321|0.224277|0.122510|0.133135|0.500000| |4.268271|5.110539|4.249064|3.829642|3.755237|3.230650|2.735370|2.504357|3.143980|4.307240|8.487259|18.024518|0.119345|0.119810|0.096047|0.126602|0.097394|0.115857|0.087985|0.099066|0.082079|0.067730|0.077889|0.124506|0.500000| 478.109075 -2443.790390 890.712629 -68.396173 -1143.364858 664.898291 -478.466567 2.000748 4038000000000000 41986D4CAFFFFFFB 41322D9E47711DC1 40A4480000000000 3BD79CA100000000 40E2BF7FFFFFFFFF