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164.15650 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| 58.5815 89.9584 111.2488 130.0945 164.1823 225.1579 248.2747 270.5694 279.8437 316.8635 326.9297 342.0618 362.1694 394.5533 435.3572 448.2583 457.9593 506.2622 599.4392 728.1211 739.1803 796.5297 820.7059 848.6469 869.4435 931.7956 966.6967 1004.7642 1026.1851 1030.4008 1035.5831 1051.1288 1073.5305 1074.0243 1087.9075 1116.0659 1122.4083 1148.5902 1160.4698 1177.7647 1197.0913 1221.6504 1246.7660 1299.9766 1322.0832 1342.7803 1365.7657 1392.9674 1417.6824 1435.3233 1445.0166 1460.8043 1488.4261 1495.9362 1521.3155 1532.8043 1560.6460 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0.0473 0.0600 0.1068 0.0626 0.1392 0.1442 0.0809 0.1847 0.2124 0.2639 0.2962 0.2326 0.3280 0.4278 0.5150 0.6216 1.0537 1.4617 1.0850 0.9984 1.2446 0.8551 1.3406 0.9648 0.8880 1.2776 1.4066 0.9362 1.2044 0.8950 1.0950 1.2282 1.0191 1.1252 1.2966 1.3660 1.3952 1.0745 1.9099 1.6668 1.6688 2.6829 1.7640 1.6764 1.7523 1.5611 1.9867 1.9251 1.7652 1.8985 2.1434 1.8515 1.8943 1.8082 1.7950 1.7375 1.6560 1.7083 1.7052 1.7013 1.7090 1.7252 1.7199 12.7650 8.6385 6.2629 6.3696 6.3856 6.3378 6.3437 6.3815 6.6496 6.7285 6.8103 6.8999 6.9253 6.9092 7.0287 7.0681 6.9040 7.1239 7.1772 7.2612 7.5033 7.6112 0.0115 0.0975 0.0232 0.1099 0.0918 0.0979 0.2352 0.0868 0.2075 0.0816 0.0979 0.1253 0.1066 0.5177 0.2461 0.9155 0.1362 0.6463 2.6650 22.0386 3.3229 3.1494 0.8624 8.2772 8.6983 3.5508 1.3002 2.4265 1.7448 0.4238 1.8835 3.6079 43.1791 10.3405 0.6323 1.8290 0.9631 2.6954 7.7259 4.9435 2.1668 5.3198 4.3674 10.3695 2.2357 9.7616 1.2507 7.2095 1.6234 4.1094 0.5206 0.2295 1.4402 1.9694 2.8282 2.3922 8.1551 4.3923 5.4827 2.0646 3.6116 0.7138 1.3853 1.4146 1.1988 3.9314 2.4655 8.0980 0.5521 7.5259 34.9330 52.7603 38.3399 30.2220 15.8508 18.6430 36.9103 51.4412 30.6294 59.7952 38.2651 56.0390 66.6637 25.5201 27.3899 27.2680 13.6371 16.0163 27.1640 29.7826 3.6086 3.8012 0.4530 2.0300 1.6076 1.2300 0.4015 2.4187 0.8165 1.5630 3.6987 0.1274 0.6830 2.0100 2.3165 2.2166 3.2406 1.2238 9.2785 5.2975 2.6736 5.5989 4.6959 7.7246 8.0219 6.6887 1.3482 5.6446 2.0627 3.9203 6.0900 11.4485 4.1064 3.1214 1.5252 4.9130 5.9843 3.2264 4.6181 1.6602 4.5968 2.7167 26.9142 1.7823 11.5923 4.3111 8.2313 9.0310 9.0936 5.4252 32.3198 5.1900 1.5321 0.7859 1.6512 2.7609 1.4408 1.2019 2.1580 23.9149 12.3206 21.0909 16.1937 10.2588 5.4031 15.1909 4.4886 15.0758 40.4345 45.7273 40.7739 110.8096 25.8565 22.4544 62.0390 130.8382 152.6693 117.7307 46.1073 88.3605 46.8451 61.9935 75.0838 24.5472 38.9388 68.7997 102.7625 88.5649 129.3051 92.3805 0.7490 0.7160 0.7032 0.7086 0.7465 0.7457 0.5041 0.1990 0.3315 0.3705 0.5613 0.7186 0.6723 0.5332 0.6089 0.4871 0.4818 0.5506 0.4227 0.6065 0.6803 0.0444 0.5090 0.2779 0.4925 0.1652 0.7463 0.7435 0.5410 0.7060 0.4174 0.4765 0.6914 0.7029 0.7185 0.7496 0.5320 0.5992 0.4831 0.7468 0.7431 0.6122 0.5199 0.7217 0.7112 0.7411 0.7005 0.7373 0.5477 0.7398 0.3907 0.3910 0.7398 0.3299 0.7471 0.7247 0.7499 0.7253 0.6418 0.4593 0.7486 0.7484 0.6473 0.7203 0.5385 0.7308 0.7130 0.7401 0.2164 0.1943 0.3213 0.2921 0.2115 0.1033 0.0728 0.0246 0.1408 0.3995 0.6305 0.6695 0.7108 0.5186 0.7156 0.5057 0.2640 0.2963 0.2252 0.6123 0.1374 0.5618 0.8565 0.8345 0.8258 0.8295 0.8549 0.8543 0.6703 0.3319 0.4979 0.5406 0.7190 0.8362 0.8040 0.6955 0.7569 0.6551 0.6503 0.7102 0.5942 0.7551 0.8098 0.0850 0.6746 0.4350 0.6600 0.2836 0.8547 0.8529 0.7022 0.8277 0.5889 0.6454 0.8175 0.8256 0.8362 0.8568 0.6945 0.7494 0.6515 0.8551 0.8526 0.7595 0.6841 0.8384 0.8312 0.8513 0.8239 0.8488 0.7078 0.8504 0.5619 0.5622 0.8504 0.4962 0.8553 0.8404 0.8571 0.8408 0.7818 0.6295 0.8563 0.8561 0.7859 0.8374 0.7000 0.8445 0.8325 0.8507 0.3559 0.3253 0.4863 0.4521 0.3492 0.1873 0.1357 0.0479 0.2469 0.5709 0.7734 0.8020 0.8310 0.6830 0.8342 0.6717 0.4177 0.4571 0.3677 0.7595 0.2415 0.7194 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 6 6 6 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 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 1.00783 1.00783 980.52861 3344.99771 3667.60363 0.99999 0.00524 0.00101 -0.00524 0.99996 0.00683 -0.00097 -0.00684 0.99998 1 0.08833 0.02589 0.02362 1.84058 0.53953 0.49208 84.29 129.43 160.06 187.18 236.22 323.95 357.21 389.29 402.63 455.90 470.38 492.15 521.08 567.67 626.38 644.94 658.90 728.40 862.46 1047.60 1063.52 1146.03 1180.81 1221.01 1250.94 1340.65 1390.86 1445.63 1476.45 1482.52 1489.97 1512.34 1544.57 1545.28 1565.26 1605.77 1614.90 1652.57 1669.66 1694.54 1722.35 1757.68 1793.82 1870.38 1902.18 1931.96 1965.03 2004.17 2039.73 2065.11 2079.06 2101.77 2141.51 2152.32 2188.83 2205.36 2245.42 2257.12 2274.74 2295.49 2348.03 2353.12 2360.41 2368.41 2375.54 2385.35 2396.01 2398.15 2655.19 2695.23 4507.48 4570.55 4604.37 4614.70 4616.78 4630.24 4642.55 4652.82 4659.79 4697.20 4701.21 4707.59 4731.96 4753.73 4778.70 4786.39 4804.20 4844.97 4885.73 4894.83 0.312967 0.325389 0.326334 0.275060 -465.696991 -465.684569 -465.683625 -465.734898 1.719705D-04 MUNgauss RevisionA2.1 retrievium 24-Mar-2022 GDB_13 Smiles: CC1CC=CC1C(C)(C)CC=C RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 21.433739 16.720427 42.317205 24.752596 5 6 5 |36.858105| |12.423668|36.858105| |7.598799|12.291994|36.858105| |5.954229|7.966480|12.619570|36.858105| |5.861891|7.967227|8.157970|14.450939|36.858105| |7.185431|12.174556|7.874607|8.109515|12.520881|36.858105| |5.830360|6.977306|4.880531|5.106419|7.250137|12.233582|36.858105| |5.734053|5.554633|4.213531|4.601984|6.166810|7.376210|12.383977|36.858105| |5.419498|6.117557|4.176466|3.941388|4.840397|7.531551|12.393083|7.559734|36.858105| |4.005993|4.793241|3.913287|4.322917|6.057180|7.641648|12.219797|7.538186|7.592572|36.858105| |3.261073|3.602586|3.020752|3.269938|4.203719|4.886505|7.306667|6.279918|6.139239|12.638053|36.858105| |2.786040|3.071598|2.620477|2.755894|3.370849|3.909691|5.251885|4.505376|5.176234|7.595591|14.437751|36.858105| |17.537607|8.864410|6.992313|5.117312|4.672480|5.356391|4.427822|4.334715|4.347352|3.297094|2.765577|2.430383|0.500000| |17.605535|8.675982|5.476618|4.645125|4.915313|6.361855|6.154503|6.304011|6.367555|4.093870|3.449820|2.957527|0.303511|0.500000| |17.564657|8.739319|6.944207|6.412956|6.267204|6.539949|5.481639|6.071731|4.673898|3.902494|3.213957|2.701015|0.302108|0.301355|0.500000| |8.924499|17.550827|8.725714|5.780823|5.780802|8.723546|6.068848|4.669109|6.291914|4.416120|3.419068|3.024493|0.216219|0.211492|0.173468|0.500000| |5.595680|8.680628|17.479777|8.880478|6.520753|6.588409|4.308946|3.597070|3.848748|3.674306|2.856908|2.538977|0.150663|0.123410|0.139433|0.221866|0.500000| |7.420764|8.637363|17.543934|8.730050|5.948710|5.660163|4.013760|3.698234|3.583801|3.261440|2.632784|2.313908|0.221747|0.145941|0.194985|0.192544|0.302997|0.500000| |4.696902|5.578948|8.339988|17.713954|8.939599|5.619977|4.052039|3.839598|3.239403|3.631101|2.873955|2.459688|0.118770|0.105636|0.144756|0.123060|0.191774|0.201983|0.500000| |4.606368|5.574704|5.649888|8.979600|17.728984|8.281703|6.522797|6.051500|4.327905|6.326040|4.493032|3.518815|0.105336|0.113739|0.140557|0.122934|0.135550|0.126462|0.207284|0.500000| |5.458548|9.000660|6.985595|6.817422|9.048763|17.445736|9.027669|5.512211|6.896462|7.572914|4.790634|4.023798|0.124387|0.138556|0.135517|0.229878|0.190800|0.140049|0.140112|0.190263|0.500000| |7.305349|6.002036|4.425896|4.608278|5.669584|6.697504|8.706232|17.635864|6.752169|5.461479|4.693100|3.670324|0.146363|0.239158|0.224237|0.137374|0.101844|0.111800|0.106961|0.145369|0.137608|0.500000| |4.541000|4.345345|3.420812|3.654340|4.629752|5.410616|8.768852|17.562486|6.992845|6.811871|6.985423|5.003873|0.101148|0.143815|0.130293|0.107947|0.083884|0.085412|0.087842|0.130462|0.124128|0.303988|0.500000| |5.008394|4.954651|4.125552|4.897712|6.782715|6.646917|8.722648|17.543808|5.481443|6.940052|5.798304|4.152357|0.108846|0.141158|0.157935|0.113401|0.097525|0.100966|0.116714|0.207353|0.141131|0.302764|0.302012|0.500000| |4.763835|5.854388|4.150639|3.802856|4.531288|6.995908|8.754794|5.484449|17.526721|6.899878|5.478300|5.021261|0.111632|0.145904|0.112554|0.183944|0.111727|0.097735|0.087199|0.111553|0.209671|0.138928|0.141501|0.122390|0.500000| |4.318582|4.568410|3.392267|3.295225|3.988844|5.473232|8.763197|6.848307|17.575605|6.987927|6.942067|6.123523|0.100109|0.141595|0.108392|0.129213|0.087881|0.083201|0.077812|0.104310|0.143135|0.165296|0.208051|0.140887|0.302155|0.500000| |6.586514|6.635143|4.313224|3.871232|4.497354|6.704776|8.708905|6.872734|17.590240|5.479977|4.661766|4.053970|0.145578|0.244051|0.147612|0.195524|0.108005|0.106140|0.088611|0.109020|0.162383|0.200355|0.173994|0.139355|0.302085|0.302566|0.500000| |3.716946|4.659625|3.881295|4.128029|5.467767|7.092485|8.801658|5.503887|7.055448|17.539249|8.986552|7.292116|0.087338|0.104173|0.097646|0.125720|0.105914|0.088996|0.096647|0.151198|0.235608|0.122640|0.140466|0.141065|0.211534|0.175745|0.142399|0.500000| |3.792272|4.520548|3.964748|4.731530|6.969780|7.169970|8.783217|6.805846|5.524245|17.520969|9.030889|5.975816|0.087478|0.103637|0.106761|0.111531|0.102868|0.091586|0.112524|0.232774|0.192802|0.140353|0.164314|0.205038|0.142275|0.141161|0.122724|0.304057|0.500000| |3.158688|3.339684|2.839915|3.122784|3.972303|4.370127|6.341718|6.655904|5.220276|8.613057|17.670974|9.233768|0.074473|0.093274|0.088908|0.086376|0.073427|0.069973|0.077470|0.121034|0.113584|0.136276|0.227081|0.179793|0.124453|0.164713|0.117956|0.172547|0.211393|0.500000| |2.476829|2.656614|2.301520|2.415651|2.884890|3.248370|4.204763|3.890175|4.223268|5.459544|9.093273|17.707707|0.060824|0.073357|0.067283|0.072714|0.061878|0.057415|0.060846|0.084036|0.091390|0.090632|0.123603|0.101194|0.112511|0.140470|0.096941|0.143652|0.129705|0.220736|0.500000| 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