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25.3031 10.9547 27.5741 29.1479 2.7369 4.8917 1.3295 1.7762 2.0919 0.2390 1.4165 1.5240 1.5198 2.4307 3.6470 1.4011 1.0971 2.3255 4.7879 12.3109 8.9622 1.3254 9.3812 0.8084 6.9009 2.5373 3.5888 1.9610 5.1310 5.6940 7.5960 1.5581 3.5878 1.8986 3.9700 10.7664 8.4560 1.6417 3.5633 3.9958 7.7526 4.5885 6.9656 2.4762 4.2303 12.2252 8.7359 3.6273 12.2025 5.2506 5.2986 28.1168 7.9481 4.8445 8.2047 4.7653 1.5595 1.0823 2.0197 0.7317 21.9469 5.8230 17.2565 21.7905 10.3257 11.2101 8.4234 10.5628 43.0182 46.8716 89.2617 26.2185 66.5153 29.4474 58.5667 140.0680 98.7034 77.8469 96.5123 136.9298 85.6753 55.8918 142.6825 25.9189 34.4173 110.5256 130.0785 88.0936 0.7395 0.7400 0.7267 0.7157 0.7231 0.2484 0.3137 0.7174 0.6741 0.4421 0.0953 0.7485 0.6944 0.6045 0.5220 0.3124 0.1855 0.2977 0.1379 0.2799 0.4041 0.0724 0.7056 0.7486 0.2608 0.2565 0.5108 0.6227 0.5335 0.7426 0.6837 0.6052 0.7499 0.5951 0.5309 0.6066 0.6150 0.7489 0.7410 0.6244 0.7381 0.5656 0.7496 0.3898 0.7455 0.6279 0.7441 0.5291 0.2286 0.4363 0.6114 0.5952 0.7274 0.2129 0.4562 0.7493 0.4189 0.7487 0.7489 0.6853 0.7483 0.6859 0.6584 0.4876 0.1901 0.2472 0.2746 0.6939 0.1967 0.5489 0.2326 0.2668 0.1100 0.4674 0.4405 0.1625 0.3438 0.2818 0.6058 0.7374 0.2529 0.1731 0.2920 0.5725 0.8503 0.8506 0.8417 0.8343 0.8393 0.3980 0.4776 0.8355 0.8053 0.6131 0.1740 0.8561 0.8196 0.7535 0.6859 0.4761 0.3130 0.4589 0.2423 0.4374 0.5756 0.1351 0.8274 0.8562 0.4137 0.4083 0.6762 0.7675 0.6958 0.8523 0.8121 0.7540 0.8571 0.7462 0.6936 0.7552 0.7616 0.8564 0.8512 0.7688 0.8493 0.7226 0.8569 0.5610 0.8542 0.7714 0.8533 0.6920 0.3722 0.6075 0.7588 0.7462 0.8422 0.3510 0.6266 0.8567 0.5905 0.8563 0.8564 0.8133 0.8560 0.8137 0.7940 0.6556 0.3195 0.3965 0.4309 0.8193 0.3287 0.7087 0.3775 0.4212 0.1983 0.6371 0.6116 0.2796 0.5117 0.4397 0.7545 0.8488 0.4037 0.2951 0.4520 0.7281 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 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 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 1482.19543 2200.51219 2884.03032 0.99996 0.00929 0.00146 -0.00931 0.99988 0.01263 -0.00134 -0.01265 0.99992 1 0.05844 0.03936 0.03003 1.21761 0.82015 0.62577 111.19 121.92 145.11 216.65 249.12 333.73 406.08 429.32 479.88 551.99 614.86 659.11 755.17 772.57 854.92 972.28 986.60 1094.07 1158.24 1215.82 1268.20 1293.46 1349.01 1389.80 1400.77 1423.47 1451.01 1477.93 1501.34 1540.87 1545.54 1561.14 1599.84 1642.48 1670.98 1674.16 1720.65 1763.80 1795.60 1840.26 1882.05 1899.98 1927.95 1966.19 1993.26 2018.97 2041.47 2076.35 2089.39 2100.55 2120.74 2139.00 2158.61 2166.95 2180.86 2201.86 2294.07 2343.17 2345.98 2353.56 2359.36 2366.87 2383.58 2389.07 2695.14 2720.10 4582.12 4591.71 4597.86 4605.07 4606.01 4621.58 4625.04 4648.04 4649.19 4655.35 4660.83 4669.30 4690.53 4693.32 4776.06 4797.45 4838.29 4893.37 0.292067 0.302826 0.303770 0.255547 -464.569265 -464.558507 -464.557563 -464.605786 1.617407D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: C=CCC12CCC=C1CCCC2 RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 26.516999 33.151480 17.654564 24.943732 9 6 9 |36.858105| |14.439729|36.858105| |7.594120|12.643832|36.858105| |5.235461|7.389486|12.274362|36.858105| |4.262232|5.934390|7.445836|12.295868|36.858105| |3.440141|4.478483|5.850476|7.749819|12.348233|36.858105| |3.318071|4.138314|5.834720|8.063211|8.028284|12.609845|36.858105| |3.912391|4.898540|7.580548|12.485710|8.032038|8.110834|14.432964|36.858105| |3.552712|4.073969|5.701213|7.342013|5.065061|4.989908|7.466237|12.708630|36.858105| |3.337742|3.703840|4.641132|6.211470|4.567709|4.137723|5.351247|7.627298|12.248428|36.858105| |3.672610|4.193100|4.983098|7.487928|5.637463|4.499448|5.187667|7.086110|7.389146|12.370292|36.858105| |5.129346|6.270738|7.462749|12.302781|7.319144|5.030799|5.330668|7.582947|6.599952|7.488228|12.438239|36.858105| |17.686013|9.078603|6.872156|4.836774|3.777699|3.173912|3.204905|3.854853|3.700924|3.454970|3.631964|4.868411|0.500000| |17.707973|9.093256|5.459154|4.210968|3.689112|3.014566|2.854383|3.257087|2.983505|2.876336|3.195472|4.255357|0.289203|0.500000| |9.232007|17.661576|8.617993|6.528961|6.331778|4.606959|3.950304|4.402312|3.571200|3.319741|3.868781|5.551481|0.174086|0.220691|0.500000| |5.998556|8.962199|17.508640|8.832245|7.083502|6.524163|6.190105|6.969330|5.071878|3.980230|4.119445|5.471182|0.151994|0.129700|0.206814|0.500000| |7.291646|8.981872|17.537740|8.786421|5.476062|4.728350|5.206499|7.072260|6.289136|4.921911|4.847480|6.725180|0.218131|0.143566|0.172281|0.303798|0.500000| |3.708011|4.803805|5.523338|8.800268|17.543954|8.843002|6.668793|6.683162|4.684770|4.633884|6.209242|7.227816|0.092549|0.091971|0.143140|0.141597|0.123366|0.500000| |4.620381|6.693383|7.119267|8.599712|17.564679|8.637174|5.758722|5.748941|4.065964|3.738178|4.541714|6.048528|0.108376|0.113780|0.228641|0.194735|0.141638|0.303155|0.500000| |2.932392|3.666159|4.427076|5.658636|8.675548|17.539049|8.765200|5.982817|4.173186|3.668942|4.020243|4.229644|0.075413|0.073337|0.107068|0.132903|0.103851|0.224133|0.191706|0.500000| |3.469553|4.523001|5.787852|6.346263|8.669244|17.495607|8.803526|6.379062|4.299295|3.516071|3.711533|4.254222|0.088430|0.084774|0.130632|0.201807|0.129609|0.174808|0.217334|0.303622|0.500000| |2.834871|3.392755|4.513959|5.599943|5.605247|8.344108|17.696521|8.948363|6.550588|4.776461|4.353828|4.216703|0.077292|0.068899|0.090251|0.134568|0.118212|0.140184|0.122634|0.202563|0.191220|0.500000| |2.998851|3.377460|4.506146|5.420719|4.255915|4.544346|6.978518|8.898628|17.568668|8.700658|5.577905|4.851229|0.086744|0.071564|0.084287|0.118945|0.135952|0.111219|0.097066|0.109884|0.110936|0.198915|0.500000| |3.918429|4.346105|6.140234|6.647248|4.479522|4.319825|5.861073|8.965840|17.519867|8.766878|6.006061|6.085790|0.118469|0.089501|0.101589|0.148474|0.215080|0.112049|0.105311|0.099974|0.109485|0.144927|0.304027|0.500000| |2.811427|3.094373|3.757752|4.872275|3.983755|3.792652|4.892024|6.122462|8.754199|17.551378|8.844925|5.516351|0.080193|0.068872|0.079148|0.093541|0.108418|0.115755|0.091499|0.097404|0.089475|0.129451|0.227335|0.178607|0.500000| |3.345173|3.544085|4.260876|5.132880|3.816037|3.440089|4.235395|5.728067|8.774623|17.538453|8.821262|6.443794|0.099289|0.080366|0.086828|0.100675|0.131584|0.106107|0.090882|0.085318|0.084322|0.107386|0.190941|0.230332|0.304241|0.500000| |3.262153|3.801992|4.487017|6.913566|6.162536|5.010810|5.639616|6.911298|6.382399|8.821094|17.530011|8.851753|0.087673|0.080357|0.101675|0.108343|0.116268|0.210052|0.132675|0.129680|0.109892|0.131740|0.145706|0.138849|0.223535|0.174904|0.500000| |3.400614|3.706172|4.098862|5.464719|4.464571|3.631419|4.009775|5.058184|5.457801|8.820013|17.536960|8.810064|0.094032|0.084494|0.096147|0.095489|0.112585|0.138436|0.106459|0.093030|0.085991|0.097481|0.123591|0.133448|0.205295|0.222917|0.304091|0.500000| |5.985716|6.621736|7.445087|8.774427|5.475984|4.135985|4.466673|6.246023|6.216918|6.940184|8.887895|17.522402|0.168264|0.133124|0.149764|0.146352|0.213160|0.144045|0.136118|0.097436|0.102584|0.102382|0.127733|0.179895|0.140002|0.191903|0.174063|0.211117|0.500000| |5.121667|6.207263|6.232569|8.745814|7.071509|4.618521|4.470044|5.612042|4.827472|5.464703|8.786233|17.540062|0.127724|0.124231|0.166671|0.133607|0.149096|0.210690|0.178830|0.112189|0.110212|0.100663|0.106636|0.125748|0.123349|0.136772|0.209300|0.215549|0.305005|0.500000| 464.655900 -2544.886538 952.673882 -68.856547 -1196.413303 731.551971 -464.861332 2.000442 4037FFFFFFFFFFFD 417C41126FFFFFFC 4114178493E93E91 40EE456000000000 402E000000000001 415CB0EF7FFFFFFF