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33.3512 15.7466 54.7460 0.1634 0.7450 0.6114 0.9061 0.7348 0.9299 0.5039 0.7611 1.0918 0.9367 1.1856 1.8641 2.6464 1.7805 1.0407 2.5400 3.1492 1.9889 2.7859 5.2090 1.5017 6.6709 3.4870 10.0644 5.2744 1.9336 4.7142 1.4641 4.7589 2.4581 4.2238 5.1499 9.2256 7.1803 8.5130 1.6056 2.8755 2.7844 3.2175 2.1871 5.9381 14.2150 4.8579 3.3042 2.3626 2.1848 4.5973 3.4169 13.3629 1.8176 3.5175 6.4424 4.1907 2.2104 0.4940 2.5638 4.1947 3.3492 3.8839 2.1781 1.4342 13.6604 17.8357 10.1679 19.0561 10.5313 7.8452 5.6741 26.2821 47.6048 137.4122 47.1640 69.4764 105.6153 115.4263 68.2504 91.4679 38.2965 76.4410 128.1181 45.0589 48.4481 78.1724 172.3303 95.0962 40.5683 46.7994 0.7487 0.6997 0.7408 0.7195 0.6550 0.4572 0.6699 0.7120 0.4003 0.5527 0.1893 0.6928 0.5277 0.7437 0.5615 0.6454 0.0368 0.1395 0.0434 0.7316 0.6619 0.1964 0.1205 0.4044 0.6135 0.2008 0.7405 0.2795 0.7293 0.2636 0.1719 0.7500 0.4900 0.6194 0.6525 0.5413 0.6422 0.7013 0.5857 0.5937 0.6837 0.3544 0.7471 0.7497 0.3984 0.7161 0.6180 0.6738 0.6295 0.7485 0.7408 0.6335 0.7490 0.6546 0.6506 0.7359 0.7338 0.6776 0.7478 0.7275 0.7472 0.6912 0.6315 0.7488 0.6255 0.2018 0.6902 0.1468 0.1973 0.1093 0.4333 0.1191 0.7367 0.2791 0.2016 0.7448 0.2146 0.5099 0.7462 0.6736 0.1799 0.1508 0.2472 0.7468 0.8563 0.8233 0.8511 0.8368 0.7916 0.6275 0.8023 0.8317 0.5717 0.7119 0.3183 0.8185 0.6908 0.8530 0.7192 0.7845 0.0710 0.2448 0.0832 0.8450 0.7965 0.3283 0.2151 0.5760 0.7605 0.3344 0.8509 0.4369 0.8434 0.4172 0.2933 0.8571 0.6578 0.7650 0.7897 0.7024 0.7821 0.8244 0.7387 0.7450 0.8122 0.5233 0.8553 0.8569 0.5698 0.8346 0.7639 0.8051 0.7726 0.8562 0.8511 0.7757 0.8565 0.7913 0.7883 0.8479 0.8464 0.8078 0.8557 0.8423 0.8553 0.8174 0.7741 0.8564 0.7696 0.3358 0.8167 0.2561 0.3296 0.1970 0.6047 0.2129 0.8484 0.4364 0.3355 0.8537 0.3534 0.6754 0.8547 0.8049 0.3049 0.2621 0.3964 0.8550 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 7 7 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 14.00307 14.00307 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 1182.91824 2531.07455 2833.26256 0.99999 -0.00221 -0.00268 0.00210 0.99909 -0.04265 0.00277 0.04265 0.99909 1 0.07322 0.03422 0.03057 1.52567 0.71303 0.63698 98.20 118.13 150.02 300.23 352.79 382.18 402.85 426.66 452.53 492.48 538.38 566.07 619.72 700.69 716.28 784.35 873.39 1001.34 1077.53 1115.93 1198.41 1223.26 1273.33 1327.23 1382.39 1399.20 1443.40 1446.19 1469.63 1480.22 1511.15 1568.42 1604.42 1628.07 1655.32 1708.72 1728.89 1732.20 1777.04 1797.15 1807.33 1864.16 1923.97 1959.32 1976.35 1991.09 2009.38 2054.77 2086.62 2126.89 2157.59 2175.44 2186.29 2220.95 2229.02 2250.48 2260.47 2273.44 2350.46 2353.67 2357.08 2361.26 2367.96 2374.49 2647.89 2725.24 4573.33 4583.97 4591.73 4592.98 4612.17 4625.54 4640.28 4654.39 4671.93 4679.86 4684.64 4694.24 4749.12 4782.99 4823.81 5378.13 5430.98 5502.16 0.292753 0.303864 0.304808 0.256255 -497.699526 -497.688416 -497.687472 -497.736025 1.628476D-04 MUNgauss RevisionA2.1 retrievium 30-Sep-2022 GDB_13 Smiles: CC1CC2(CC=CCCC2N)N1 RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 35.683794 22.330523 18.275414 24.420003 10 6 7 9 1 |36.858105| |12.515522|36.858105| |7.299938|12.345531|36.858105| |5.846538|8.909220|12.290658|36.858105| |4.106908|5.793465|7.368349|12.415191|36.858105| |3.448736|4.475437|4.852882|7.384934|12.587354|36.858105| |3.141568|3.799870|4.038936|5.948704|7.507865|14.429072|36.858105| |3.177287|3.657491|4.003032|5.821427|6.103528|7.542720|12.601173|36.858105| |4.007698|4.479318|4.825338|7.300264|5.939666|6.068830|7.435511|12.422575|36.858105| |5.049875|5.963597|7.447112|12.351049|7.377811|5.858860|5.815305|7.268400|12.363598|36.858105| |4.030433|4.604801|6.325125|7.778172|6.252003|4.851633|4.800939|6.044484|7.566590|13.051223|53.358707| |7.491039|12.953289|8.957269|12.893254|7.681613|6.263658|5.197727|4.789831|5.987187|7.488332|6.866071|53.358707| |17.534982|8.828701|6.414935|4.764702|3.583138|2.995952|2.725120|2.754845|3.354423|4.192173|4.916571|7.491584|0.500000| |17.524434|8.816212|5.400498|4.854167|3.644602|3.234332|2.989018|2.977590|3.685680|4.279939|4.651272|9.073926|0.301477|0.500000| |17.541917|8.764643|6.769802|5.880226|4.009708|3.402663|3.209852|3.401089|4.519905|5.804705|6.178292|9.214794|0.301285|0.300921|0.500000| |8.941264|17.542136|8.595727|6.527819|5.132950|4.110194|3.424631|3.180533|3.674984|4.557423|5.119752|12.241797|0.215615|0.213335|0.173522|0.500000| |5.563165|8.557051|17.588336|8.541546|7.171512|4.637826|3.737706|3.573187|4.002076|5.604245|7.235019|9.112112|0.147992|0.123042|0.139352|0.217262|0.500000| |6.991647|8.519356|17.610326|8.542820|5.646869|4.034905|3.563690|3.735085|4.613738|7.291115|9.486243|8.814532|0.183446|0.140059|0.201394|0.175842|0.301096|0.500000| |4.056381|5.942591|7.238048|8.984658|17.581858|9.011630|5.663467|4.580318|4.519833|5.484393|6.622857|9.665432|0.100747|0.100756|0.105020|0.159974|0.225854|0.147872|0.500000| |3.588324|4.728491|6.438999|8.809667|17.493068|8.864029|6.502526|5.868525|5.441090|6.836544|9.628940|7.588212|0.089933|0.087812|0.099633|0.117589|0.184218|0.151121|0.305419|0.500000| |3.151603|4.054314|4.195548|5.657073|8.647544|17.687601|9.276531|5.482627|4.599788|4.475656|5.234726|7.337855|0.077222|0.083920|0.084323|0.109140|0.115939|0.097047|0.229008|0.184487|0.500000| |2.761699|3.245873|3.333881|4.529962|5.464902|9.256196|17.675415|8.625497|5.647403|4.440761|5.175573|5.816424|0.067297|0.074658|0.077822|0.083478|0.087173|0.082855|0.126912|0.135778|0.227891|0.500000| |2.816082|3.123816|3.302272|4.454941|4.573461|5.660197|8.967354|17.551774|8.927575|5.429520|6.418871|5.389669|0.068461|0.074895|0.083941|0.076812|0.082812|0.087105|0.102277|0.122884|0.126744|0.226597|0.500000| |2.931509|3.364220|3.869189|5.323204|5.844031|6.501429|8.881148|17.493104|8.807736|6.716109|9.187576|5.647861|0.072266|0.075162|0.087196|0.081987|0.098362|0.102827|0.122722|0.175782|0.135735|0.185010|0.306258|0.500000| |4.279648|4.683039|4.569603|6.695012|5.348884|5.768885|6.924627|8.886601|17.525415|8.800457|7.548282|9.028887|0.096682|0.113898|0.132805|0.107085|0.104884|0.118229|0.119263|0.128285|0.127562|0.156959|0.212358|0.173636|0.500000| |3.622263|3.804994|4.090765|5.441777|4.538503|4.560673|5.497076|8.899059|17.494791|8.953575|9.492872|6.336853|0.086245|0.093093|0.116783|0.088068|0.095806|0.114713|0.101346|0.121972|0.101959|0.126930|0.224356|0.210245|0.304457|0.500000| |6.081422|6.339904|7.237296|9.014817|5.487975|4.543999|4.521328|5.448501|9.014792|17.541850|12.727997|9.661704|0.136475|0.138494|0.218856|0.129653|0.145262|0.218920|0.125459|0.141012|0.102973|0.102348|0.124972|0.139653|0.218117|0.224094|0.500000| |3.665344|3.925716|4.980192|5.733003|4.752122|4.012748|4.162849|5.464739|6.924636|9.343925|25.878489|5.735146|0.092499|0.087836|0.117802|0.090553|0.118409|0.157619|0.107827|0.145187|0.091163|0.095238|0.126592|0.170743|0.143061|0.207403|0.231864|0.500000| |3.453824|4.032205|5.385804|6.845603|6.691264|5.326616|5.325633|6.711791|6.968105|9.269478|25.919937|6.178413|0.086921|0.083565|0.104162|0.095233|0.135642|0.153428|0.140654|0.237534|0.115369|0.115397|0.141219|0.236998|0.141491|0.174259|0.182747|0.329081|0.500000| |7.239903|9.024674|6.531537|8.968488|5.978781|5.564721|5.122069|4.936665|6.593147|7.227444|6.410291|25.914944|0.143518|0.196607|0.197181|0.187753|0.140466|0.150088|0.148567|0.129121|0.133677|0.120067|0.117036|0.114261|0.231408|0.143032|0.204715|0.114355|0.116770|0.500000| 497.660479 -2699.818054 1006.692833 -71.742852 -1267.207594 769.215313 -497.992281 2.000667 4030000000000002 41858F693FFFFFFD 411DFF2E42C85907 410441FFFFFFFFFF 404A000000000000 41888982AFFFFFFD