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2.0646 2.3353 1.7854 1.7051 1.7566 1.7884 12.9923 10.4548 6.4708 6.3701 6.4947 6.4912 6.5446 6.6133 6.7263 6.8763 6.8951 6.8973 6.9024 7.2070 7.4550 7.5730 9.0394 1.3201 0.1526 0.7035 1.2773 0.7011 1.9657 5.2720 6.6005 1.3850 3.9200 6.2200 1.0395 18.1102 12.0130 25.3125 23.2258 3.6129 3.2842 18.3072 10.6351 1.8441 8.2856 3.9480 4.7957 7.2911 45.7771 22.6118 17.3899 2.4146 4.5021 1.6891 6.9319 3.2539 13.6632 3.7286 2.0432 1.4576 0.3947 18.3319 1.2858 1.3309 4.4792 2.3563 2.4280 22.7820 2.9117 11.0453 3.2495 2.7503 1.5214 4.3762 1.8342 13.7654 4.7958 1.5860 4.8549 3.5387 5.6977 0.3543 17.5020 27.4167 31.7291 42.9351 51.0189 82.2233 32.8859 14.4196 56.3649 17.8565 77.5957 16.6480 14.3925 33.2580 23.9106 1.1603 2.0206 4.3423 1.6799 2.5869 1.4093 1.3777 2.5865 2.8889 1.0957 3.3967 7.7393 1.4454 6.0068 1.8699 14.2962 3.0634 7.1150 4.4432 5.0766 5.7213 3.6078 6.3304 1.9848 1.9829 3.9707 3.3128 6.0985 2.9318 2.8482 3.7226 13.6740 2.6822 2.5322 5.3974 2.8762 17.1274 5.1045 9.6626 2.0642 6.9090 9.8240 2.8571 2.1642 0.3848 2.3474 2.2980 5.1138 4.8223 3.6294 3.9481 15.3121 2.9648 5.8007 7.4029 26.3781 9.8132 10.2767 7.2762 35.2550 39.8969 51.2730 76.8423 67.1124 52.5295 101.3461 189.5253 73.8452 42.4797 77.8173 51.2422 99.7911 87.7947 174.1643 75.4949 149.0056 0.7356 0.7096 0.7445 0.6274 0.7347 0.6286 0.3918 0.3627 0.6495 0.5782 0.4723 0.6082 0.6181 0.3191 0.0445 0.5165 0.2692 0.7498 0.7482 0.1136 0.4395 0.3021 0.5049 0.4583 0.4963 0.5762 0.3045 0.2265 0.3743 0.7364 0.5182 0.6853 0.7328 0.7495 0.5412 0.5095 0.4916 0.7201 0.5850 0.7203 0.4439 0.7386 0.6521 0.5931 0.7499 0.5161 0.7366 0.6413 0.7497 0.4995 0.6298 0.5465 0.7193 0.7286 0.4501 0.6183 0.7478 0.6617 0.1575 0.2568 0.2868 0.3247 0.6418 0.2898 0.3233 0.1619 0.4555 0.6253 0.5068 0.1142 0.1099 0.6707 0.1786 0.7478 0.3088 0.8477 0.8301 0.8535 0.7711 0.8470 0.7720 0.5630 0.5323 0.7875 0.7327 0.6416 0.7564 0.7640 0.4838 0.0851 0.6811 0.4241 0.8570 0.8560 0.2041 0.6107 0.4640 0.6710 0.6285 0.6634 0.7311 0.4668 0.3693 0.5447 0.8482 0.6827 0.8133 0.8458 0.8568 0.7023 0.6751 0.6592 0.8373 0.7382 0.8374 0.6148 0.8496 0.7894 0.7446 0.8571 0.6808 0.8483 0.7815 0.8569 0.6662 0.7729 0.7068 0.8367 0.8430 0.6208 0.7642 0.8557 0.7964 0.2722 0.4086 0.4458 0.4902 0.7819 0.4493 0.4886 0.2787 0.6259 0.7694 0.6727 0.2050 0.1981 0.8029 0.3030 0.8557 0.4719 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 7 6 6 6 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 14.00307 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 1090.19232 2045.34166 2614.56065 1.00000 0.00279 0.00116 -0.00279 0.99999 0.00328 -0.00115 -0.00328 0.99999 1 0.07945 0.04235 0.03313 1.65543 0.88237 0.69027 83.80 164.65 297.63 372.79 453.48 494.33 546.40 581.57 653.06 696.18 796.63 861.99 973.08 1012.53 1071.25 1136.70 1156.35 1200.69 1233.36 1244.68 1321.28 1406.96 1415.63 1467.15 1474.64 1508.78 1518.29 1565.17 1572.18 1593.23 1610.62 1620.85 1649.12 1664.84 1698.68 1771.98 1825.06 1869.21 1881.85 1913.16 1953.58 1987.84 2011.65 2039.49 2066.96 2092.96 2122.33 2131.18 2144.83 2161.95 2168.85 2186.84 2230.26 2251.16 2294.60 2339.44 2364.58 2398.68 2653.14 2701.95 4576.03 4580.06 4581.52 4623.15 4630.08 4630.85 4646.24 4677.92 4704.95 4712.80 4777.82 4825.32 4871.53 4881.72 5430.56 0.257830 0.266736 0.267680 0.223483 -479.394723 -479.385818 -479.384874 -479.429070 1.482341D-04 MUNgauss RevisionA2.1 retrievium 02-Jul-2022 GDB_13 Smiles: C=C1CCC2NC3C=CC(C1)C23 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 23.288322 32.639136 15.039157 22.526832 11 6 7 10 1 |36.858105| |14.416537|36.858105| |7.662923|12.550365|36.858105| |5.120729|7.448867|12.423034|36.858105| |4.772865|6.280924|7.461371|12.539177|36.858105| |3.547575|4.395752|4.929070|7.607896|12.885653|53.358707| |3.641315|4.414120|4.363898|5.762320|9.000761|17.571177|36.858105| |3.387354|4.139937|3.937936|4.965035|6.077092|10.354623|12.657540|36.858105| |3.965313|4.968977|4.335695|5.060583|5.660052|7.885423|8.132355|14.433580|36.858105| |5.646497|7.459792|5.636006|6.030327|6.987215|7.868964|7.646253|8.012169|12.564310|36.858105| |7.681088|12.587359|7.409983|6.511184|5.912131|6.273670|5.047887|5.297706|7.411033|12.263743|36.858105| |5.115909|6.485272|5.874272|7.159810|12.238541|11.992193|12.349024|7.928595|7.972676|12.301080|7.169567|36.858105| |17.694651|9.074602|7.000003|4.671389|4.346164|4.439330|3.241605|2.953714|3.315620|4.430389|5.483599|4.360580|0.500000| |17.693135|9.077289|5.475384|4.142118|4.035702|4.318352|3.390002|3.243714|3.873505|5.434326|7.018130|4.620655|0.289227|0.500000| |7.297216|8.899732|17.539416|8.797777|6.610181|6.055447|3.903682|3.403374|3.622356|4.620392|5.505036|5.143260|0.219348|0.143729|0.500000| |6.313830|8.948029|17.493702|8.905532|5.493421|5.606605|3.660294|3.478512|3.847025|4.642457|6.332849|4.541674|0.165257|0.133601|0.303904|0.500000| |4.190078|5.474758|8.847224|17.522261|8.935512|9.199590|4.806391|4.151511|4.050099|4.514943|4.781877|5.361038|0.112262|0.096115|0.216656|0.213156|0.500000| |4.557395|6.611867|8.788690|17.581263|8.952380|9.858464|5.805196|5.638207|5.883992|6.324094|6.971263|6.549917|0.111993|0.107294|0.173077|0.217742|0.305452|0.500000| |4.639945|5.575785|6.733559|8.910246|17.511376|12.077763|6.730016|4.674471|4.386446|5.408954|4.805167|8.713283|0.124498|0.108112|0.193718|0.138784|0.218058|0.175185|0.500000| |3.146175|3.726608|4.204455|5.972314|9.099633|25.921825|9.104564|5.805430|4.535547|4.557883|3.765252|6.636753|0.082587|0.078718|0.111188|0.099540|0.162963|0.152211|0.229456|0.500000| |3.196400|3.672396|3.601758|4.464554|6.537891|11.987248|17.540455|8.766978|6.104250|5.797862|4.057793|8.424381|0.080741|0.084348|0.093161|0.085479|0.109320|0.121951|0.158332|0.226928|0.500000| |2.857411|3.400826|3.318668|4.126958|4.776103|8.490498|8.371533|17.712272|8.942707|5.582619|4.196351|5.541939|0.070590|0.076554|0.081115|0.084063|0.101083|0.131050|0.107612|0.143763|0.198119|0.500000| |3.601030|4.379622|3.800672|4.225274|4.384555|6.084752|5.635960|8.962014|17.689063|8.378941|6.567497|5.563944|0.084000|0.100178|0.088729|0.098006|0.097301|0.138636|0.098918|0.102031|0.128947|0.207253|0.500000| |5.522608|6.306274|4.614346|4.617672|5.364299|6.266222|6.131620|6.305154|8.917396|17.513300|8.943800|8.905225|0.120374|0.161811|0.111518|0.108351|0.102003|0.129795|0.127073|0.107387|0.145676|0.132062|0.196897|0.500000| |5.798701|8.921640|7.153055|6.860207|5.558346|6.268202|4.776921|5.329435|7.293765|8.750383|17.553051|5.978450|0.126394|0.145520|0.142532|0.189818|0.141831|0.237521|0.122828|0.103563|0.105591|0.121328|0.192664|0.178001|0.500000| |7.234961|8.904142|5.535322|4.773210|4.469371|5.042483|4.135904|4.472965|6.243568|8.824050|17.562281|5.447047|0.143090|0.215597|0.124273|0.141543|0.105131|0.140765|0.106855|0.087193|0.097205|0.102666|0.171584|0.233855|0.304804|0.500000| |5.191222|5.860620|5.131546|5.587350|8.659520|8.910306|8.522722|5.850406|5.909795|8.728339|5.878417|17.614685|0.126235|0.133498|0.134934|0.111350|0.124973|0.137122|0.226657|0.157338|0.210244|0.124160|0.125485|0.232019|0.132652|0.135187|0.500000| 479.396356 -2571.625773 955.013102 -69.231192 -1206.447508 726.794955 -479.652552 2.000534 4062000000000000 4191D7E8BC000000 4129F43B40000000 4118C35400000000 C02A000000000001 41B156BD15FFFFFF