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168.16265 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 |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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 72.9315 105.7451 158.4228 169.0916 228.1378 249.0078 260.2947 264.8136 277.1123 309.2576 333.8185 347.8464 374.3771 408.3331 471.3547 489.9813 502.9987 534.6637 561.9971 591.4607 685.8771 783.6872 799.2820 858.3332 927.1621 961.2643 967.5898 1010.2860 1031.5228 1050.1445 1061.3578 1086.2043 1089.3438 1112.5199 1136.8587 1148.1752 1186.6911 1201.5935 1224.8775 1229.4268 1248.7684 1272.0479 1317.8660 1354.2442 1360.7809 1377.4088 1401.3688 1433.7121 1456.4026 1473.3669 1499.0493 1510.5145 1520.2883 1542.7420 1553.9696 1561.6077 1562.8669 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0.0584 0.1263 0.0715 0.0488 0.1325 0.1637 0.0838 0.2407 0.2380 0.4492 0.3020 0.3364 0.3532 0.5199 0.5901 0.6332 0.6743 0.5568 1.1294 0.9945 0.9867 0.8323 1.0230 1.0699 0.9409 1.1971 1.2131 1.2796 1.8057 1.8350 1.7806 1.4971 1.7585 1.6131 1.4793 1.5689 1.4818 1.5499 1.4599 1.5348 1.7010 1.8716 1.7424 1.4686 2.1324 1.7476 1.7714 1.8995 2.0697 1.9532 2.0434 2.0548 2.0123 1.8481 1.8840 1.7224 1.7346 1.6796 1.6693 1.7064 1.7792 1.7361 1.7839 2.1870 9.6954 6.1456 6.3756 6.3317 6.3734 6.4019 6.4977 6.3086 6.5875 6.7078 6.6596 6.7756 6.7890 6.9258 6.9527 6.9779 6.9583 6.9529 7.6113 8.5858 9.3307 0.4317 0.4625 0.5638 2.7289 1.0169 0.2983 3.5871 1.9522 0.2656 2.2523 6.7495 37.0006 5.2270 0.6809 6.5900 4.6267 0.4136 0.7318 6.0926 5.1114 10.2598 0.6846 3.7105 10.5430 36.5526 2.7101 48.2994 55.0813 7.5842 27.7146 15.6630 13.1816 6.1726 16.7319 15.6918 14.3244 18.9871 7.9486 5.3892 3.8408 24.3590 3.6437 4.6603 1.1300 12.9222 2.9783 10.3920 26.9052 1.5625 4.8400 5.1542 4.4239 10.7200 1.7255 25.5991 7.4904 3.7717 4.9208 4.2250 1.2155 5.3490 5.4393 11.2702 3.7457 3.5129 5.0896 4.5025 4.4739 48.2734 13.7878 60.0071 49.4428 23.4946 43.8181 58.4840 25.1048 44.7578 48.2622 21.9949 109.0045 26.7930 21.9893 43.8403 53.7030 65.3426 69.4997 13.6301 22.6444 0.8039 0.0302 0.9597 3.4500 0.1356 0.8905 0.9769 0.4620 0.9747 0.8606 0.1152 1.5464 1.4745 1.9701 0.9619 1.7456 3.1952 1.2157 1.5386 3.5375 1.5477 1.1770 4.5206 10.0989 4.4581 5.7718 3.6414 2.8199 3.9180 9.0103 1.7852 1.7442 4.3328 0.4430 4.7795 1.5446 3.1415 12.6930 5.1599 7.1014 5.7231 5.1856 4.0064 8.7479 1.1079 10.9596 4.3493 7.5307 3.1304 2.1261 10.2619 2.2599 1.6060 1.7524 9.7252 5.9786 3.8730 2.3829 2.4638 10.8394 16.0135 9.2417 6.1895 3.3182 19.1470 13.7999 13.3843 10.3229 2.4389 13.4343 6.4926 24.0740 42.8082 64.8216 72.6597 52.3138 34.6730 40.2851 125.9482 72.7531 22.5148 222.8858 38.9335 36.6499 65.5683 82.7635 33.6032 63.9310 88.8065 59.8858 117.2002 79.0451 0.6936 0.7235 0.4156 0.7136 0.7500 0.7448 0.6624 0.7478 0.5309 0.3455 0.3530 0.7043 0.5993 0.4021 0.0716 0.1125 0.1600 0.1019 0.4797 0.5055 0.7092 0.0542 0.3767 0.2903 0.6741 0.5728 0.7465 0.7039 0.5656 0.6818 0.7413 0.6117 0.3692 0.7042 0.4702 0.6761 0.7498 0.2782 0.6486 0.7474 0.3277 0.2551 0.6369 0.5863 0.7281 0.5882 0.6891 0.6433 0.7430 0.6710 0.7070 0.7366 0.6883 0.6683 0.5286 0.5255 0.7376 0.6380 0.5100 0.6894 0.4841 0.7171 0.7496 0.7441 0.6839 0.7273 0.7141 0.7489 0.6894 0.1903 0.1445 0.3684 0.3232 0.2727 0.0789 0.6976 0.0161 0.3553 0.7294 0.0987 0.6750 0.4244 0.7433 0.7069 0.7204 0.5660 0.1341 0.7463 0.1234 0.7495 0.8191 0.8396 0.5872 0.8328 0.8571 0.8537 0.7969 0.8557 0.6936 0.5136 0.5218 0.8265 0.7495 0.5736 0.1336 0.2022 0.2759 0.1850 0.6483 0.6715 0.8299 0.1028 0.5472 0.4500 0.8053 0.7284 0.8549 0.8262 0.7225 0.8108 0.8514 0.7591 0.5393 0.8264 0.6397 0.8068 0.8570 0.4353 0.7868 0.8554 0.4936 0.4065 0.7782 0.7392 0.8426 0.7407 0.8159 0.7830 0.8526 0.8031 0.8283 0.8483 0.8154 0.8012 0.6916 0.6890 0.8490 0.7790 0.6755 0.8161 0.6524 0.8353 0.8569 0.8532 0.8123 0.8421 0.8332 0.8564 0.8162 0.3197 0.2526 0.5385 0.4885 0.4285 0.1463 0.8219 0.0317 0.5243 0.8436 0.1797 0.8060 0.5959 0.8528 0.8283 0.8375 0.7229 0.2365 0.8547 0.2197 0.8568 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 28 29 30 31 32 6 6 6 6 7 6 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 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 1.00783 1.00783 1672.79983 2110.94194 3163.10366 0.99890 -0.04637 0.00749 0.04642 0.99890 -0.00704 -0.00715 0.00738 0.99995 1 0.05178 0.04103 0.02738 1.07887 0.85495 0.57056 104.93 152.14 227.94 243.29 328.24 358.27 374.51 381.01 398.70 444.95 480.29 500.47 538.65 587.50 678.17 704.97 723.70 769.26 808.59 850.98 986.82 1127.55 1149.99 1234.95 1333.98 1383.04 1392.15 1453.58 1484.13 1510.92 1527.06 1562.81 1567.32 1600.67 1635.69 1651.97 1707.38 1728.83 1762.33 1768.87 1796.70 1830.19 1896.12 1948.46 1957.86 1981.78 2016.26 2062.79 2095.44 2119.85 2156.80 2173.29 2187.36 2219.66 2235.82 2246.81 2248.62 2294.47 2300.81 2326.83 2337.54 2350.78 2359.74 2363.23 2377.28 2381.62 2394.81 2410.98 2651.31 2692.07 4518.34 4548.80 4553.83 4578.84 4587.22 4598.36 4615.44 4640.79 4647.09 4658.24 4665.69 4667.44 4699.05 4708.01 4716.20 4720.02 4794.01 4896.56 5357.23 5475.17 0.317137 0.329086 0.330031 0.280253 -498.849755 -498.837806 -498.836861 -498.886639 1.669562D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1CC(N)CN(C)CCC1=C RHF 6-31G(d) (6D,10F) C1 168.162649 |X|Y|Z| 33.546827 29.250528 16.243517 25.166438 8 6 7 7 1 |36.858105| |12.406317|36.858105| |7.588792|12.348847|36.858105| |4.829460|7.175084|12.391456|36.858105| |3.902060|4.944507|7.936819|13.016490|53.358707| |4.047617|5.807523|7.350334|12.362985|10.728208|36.858105| |3.672011|5.199884|5.431295|7.516007|7.112915|13.074579|53.358707| |3.041677|3.968783|4.041181|5.009155|5.494754|7.963528|17.942177|36.858105| |4.196361|6.186079|5.428549|6.332590|5.901054|7.620766|17.886268|7.859094|36.858105| |5.029049|7.355545|5.390514|5.213881|5.107577|5.971733|10.092178|6.004126|12.390312|36.858105| |7.483093|12.466151|7.440985|5.883145|5.719738|6.117475|8.103571|4.807084|7.368992|12.573875|36.858105| |6.361773|7.611772|5.794456|4.659968|5.009009|5.061617|6.423441|4.262114|5.177347|7.720868|14.408202|36.858105| |17.543296|8.790667|6.900836|4.578335|5.261564|3.659325|4.514553|2.741639|3.727166|4.147239|5.474682|4.703535|0.500000| |17.564964|8.758144|5.495097|3.972231|4.424671|3.528434|4.587279|2.870180|3.982904|5.013576|6.931844|6.114341|0.301127|0.500000| |17.563453|8.721354|6.927557|4.471963|5.185613|3.870776|4.624821|2.903014|3.690459|4.403990|6.605432|6.626606|0.302383|0.301736|0.500000| |9.003911|17.523814|8.883986|6.671905|6.255811|5.319124|7.109147|3.887458|6.837838|7.376358|8.959489|5.719410|0.219469|0.212424|0.174215|0.500000| |7.312663|8.928560|17.495158|8.950409|10.140067|5.455775|5.896431|3.350851|4.396894|4.297584|5.494312|4.538341|0.219965|0.145683|0.183060|0.213447|0.500000| |6.848980|8.837002|17.542179|8.924927|10.021960|6.788367|6.561134|3.858462|4.579371|4.782021|6.832575|6.213808|0.166606|0.140748|0.204878|0.174223|0.303988|0.500000| |4.517573|6.582836|8.831410|17.482933|12.250853|8.855953|10.117030|4.793752|6.905099|5.158664|5.298558|4.076853|0.123166|0.106628|0.111068|0.198448|0.213950|0.174365|0.500000| |3.292500|4.098167|5.784578|9.329794|25.870521|7.232518|7.043033|4.095328|4.130682|3.444320|3.651515|3.222655|0.090831|0.078681|0.088733|0.110033|0.152786|0.149489|0.221834|0.500000| |3.941283|4.728969|7.444045|9.315927|25.870427|5.753396|5.824055|3.385269|3.807529|3.379274|3.818454|3.356596|0.113514|0.090381|0.106344|0.124588|0.232921|0.186504|0.217359|0.328904|0.500000| |3.350731|4.425088|5.605016|8.926037|10.918866|17.561185|12.705682|7.382818|5.673236|4.538588|4.563077|4.046564|0.086485|0.082232|0.090801|0.115200|0.127044|0.151839|0.195966|0.237003|0.157353|0.500000| |4.268946|5.966517|7.257165|8.821227|8.891255|17.497063|12.200493|7.200460|6.444064|6.090780|6.949310|6.296287|0.103378|0.103175|0.118295|0.139965|0.145130|0.215286|0.176598|0.158619|0.139904|0.305104|0.500000| |3.119077|3.996505|3.959781|4.550279|5.063476|6.969726|12.143618|17.432148|6.705462|6.271581|5.190328|4.921024|0.076487|0.082465|0.084306|0.104739|0.090263|0.109169|0.116235|0.101531|0.087635|0.173643|0.209151|0.500000| |2.773204|3.522840|3.456661|4.135164|4.629250|5.714347|12.455792|17.566044|7.322234|5.570773|4.209830|3.726970|0.070108|0.074302|0.072731|0.099129|0.082088|0.090457|0.115791|0.096696|0.081872|0.149496|0.144162|0.300195|0.500000| |2.726572|3.450784|3.692264|4.697991|5.564849|7.316385|12.482748|17.558336|5.700069|4.545131|3.958982|3.635520|0.069467|0.070845|0.073393|0.093293|0.087012|0.100018|0.123113|0.119894|0.094143|0.228240|0.181433|0.301363|0.302011|0.500000| |4.535726|6.850389|6.018419|7.049222|6.341749|6.871521|12.558140|5.732159|17.602663|8.855416|6.689016|4.632278|0.115937|0.117409|0.106623|0.242203|0.140349|0.131137|0.247881|0.122118|0.117187|0.145904|0.155515|0.137766|0.150375|0.129122|0.500000| |3.489207|4.686182|4.162096|4.778020|4.879659|5.635620|12.666995|7.419877|17.550985|8.924961|5.470910|4.227089|0.087960|0.094988|0.086221|0.145662|0.098860|0.100889|0.147295|0.098003|0.089260|0.129892|0.136504|0.171000|0.233008|0.151072|0.306993|0.500000| |4.942217|6.545872|4.612635|4.337133|4.432574|4.583163|7.539079|4.674646|8.977111|17.462950|8.969921|6.191537|0.115392|0.146754|0.116083|0.202707|0.108648|0.112566|0.124810|0.083762|0.084082|0.102312|0.126685|0.132130|0.128657|0.103282|0.218763|0.221896|0.500000| |4.145045|5.441753|4.378694|4.339229|4.521512|5.307001|9.025399|6.454231|8.790459|17.558891|8.910361|7.443766|0.096249|0.116680|0.106385|0.145348|0.099290|0.114825|0.116384|0.086255|0.082660|0.118112|0.158359|0.209330|0.170308|0.132442|0.173595|0.215112|0.303872|0.500000| |4.729265|5.455727|4.488827|3.944976|4.383069|4.542549|6.080908|4.378779|4.805325|7.098003|9.093395|17.701298|0.103830|0.132015|0.135917|0.125808|0.101560|0.132709|0.097946|0.080674|0.081168|0.104741|0.156133|0.148874|0.107940|0.103008|0.114597|0.114601|0.160250|0.228471|0.500000| 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