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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| 96.1557 101.8409 151.1359 170.1755 219.0338 239.6326 255.8955 270.5365 285.2079 310.0501 318.2636 357.4058 367.9513 404.2070 436.5065 479.9803 529.9640 547.6515 605.1905 616.1261 659.9187 775.7660 783.4821 828.2106 898.2818 942.6790 951.5746 978.5778 993.2497 1012.5959 1064.9098 1082.0816 1102.0063 1119.6928 1141.8085 1165.6165 1168.8966 1211.8920 1220.7134 1239.5047 1271.6419 1287.1868 1310.0525 1351.4649 1378.3014 1415.3675 1443.9485 1456.8486 1466.9824 1490.2994 1500.7823 1527.5406 1534.3277 1549.0392 1559.0686 1566.1757 1567.5403 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0.0482 0.0517 0.0477 0.0769 0.1281 0.1396 0.1642 0.2234 0.2935 0.2369 0.3673 0.3371 0.3626 0.3880 0.5746 0.6104 1.1268 0.9423 1.1016 1.0501 0.8392 0.7674 0.8689 1.1367 1.2788 1.3521 1.1367 1.3104 1.1616 1.3579 1.4645 1.5418 1.5832 1.6196 1.4810 1.8590 1.7850 2.1697 1.5391 1.5143 1.4193 1.4324 1.8540 1.6298 1.6764 1.8457 2.0659 1.8788 1.9089 1.9584 1.8171 1.8420 1.8392 2.8048 1.7366 1.6878 1.6608 1.7438 1.6922 1.8458 1.8150 1.7989 1.8719 1.7915 11.4300 6.4200 6.3506 6.4304 6.2813 6.3717 6.5390 6.5117 6.4475 6.6218 6.6647 6.8542 6.8773 6.9241 6.9250 6.9495 7.1018 7.1005 7.0960 8.6602 9.2811 0.3831 1.4040 0.0672 0.1472 0.3441 0.2681 0.4228 0.2669 1.4499 1.3664 0.5202 1.2720 4.9136 0.6671 10.4511 8.7583 37.9937 25.6685 21.8846 9.2743 34.2049 2.8427 3.5959 0.1076 7.8540 14.6543 119.8204 1.3290 1.2913 1.2254 2.6199 13.2923 0.2618 0.2614 5.3511 7.7976 24.2396 7.4231 0.2503 14.0293 8.8753 6.1475 19.3133 9.8792 16.8291 11.3260 5.0473 91.4308 24.2888 12.8216 2.8365 7.7451 4.8444 4.9898 14.9133 6.1362 1.8213 6.0317 104.9266 3.6761 1.1854 2.7455 1.9034 2.2962 3.2227 16.1940 24.6967 6.1310 2.1414 299.5549 25.7963 16.1463 32.9960 18.5608 2.3530 49.6071 90.4880 56.9668 7.9600 73.4205 11.0542 52.4245 72.7544 59.8285 46.1661 13.3191 24.6780 53.0546 8.6572 8.4160 0.4077 2.2511 0.3583 0.0685 1.6038 0.5276 0.5136 0.1961 0.6793 0.3948 0.6619 1.0333 0.5064 1.4614 0.4709 4.3329 0.9679 3.1408 2.1037 6.9344 1.1683 2.8855 9.7300 1.9903 3.7518 0.4994 2.1589 8.4165 8.6957 2.9671 5.7559 1.9632 8.1095 0.9353 2.7486 7.2858 4.7628 6.3675 2.4698 1.4671 1.6367 4.8908 4.1130 0.9534 3.2576 10.3139 12.0999 1.4210 2.7864 5.5330 8.9624 2.3292 2.2701 3.1794 3.6110 0.9344 1.5797 1.9798 8.5286 12.2406 3.0531 12.1397 9.5472 9.1120 15.5261 13.0470 11.7813 13.6931 6.6120 17.1257 39.0883 51.2915 26.7062 36.5229 21.3840 69.9433 54.8077 287.8301 23.0283 233.4063 15.1784 40.3829 74.4293 80.2635 93.9387 39.3620 28.8872 35.1678 143.0726 61.5003 0.7448 0.7291 0.7422 0.3814 0.7095 0.7473 0.4063 0.7054 0.6626 0.3383 0.3675 0.6259 0.3898 0.2757 0.7234 0.0551 0.5797 0.1839 0.6810 0.0471 0.2407 0.5589 0.0267 0.4339 0.7236 0.6334 0.7495 0.5005 0.7152 0.7490 0.7365 0.4870 0.7318 0.5833 0.7224 0.4552 0.6595 0.4569 0.5600 0.7112 0.2313 0.3870 0.7144 0.7081 0.6925 0.7013 0.7482 0.5960 0.6650 0.6280 0.7500 0.5569 0.7467 0.6779 0.6632 0.6537 0.5997 0.7149 0.7496 0.7500 0.7003 0.7320 0.7483 0.7438 0.6928 0.7407 0.7474 0.6338 0.6786 0.2356 0.5971 0.4343 0.5270 0.0640 0.1299 0.4823 0.5164 0.0451 0.7115 0.1339 0.4244 0.6585 0.7493 0.6504 0.6795 0.5740 0.6636 0.5190 0.3445 0.2581 0.8537 0.8433 0.8520 0.5522 0.8300 0.8554 0.5778 0.8272 0.7971 0.5056 0.5374 0.7699 0.5609 0.4323 0.8395 0.1044 0.7340 0.3106 0.8102 0.0899 0.3880 0.7171 0.0519 0.6052 0.8396 0.7755 0.8568 0.6671 0.8340 0.8565 0.8483 0.6550 0.8452 0.7368 0.8389 0.6256 0.7948 0.6272 0.7180 0.8312 0.3757 0.5580 0.8334 0.8291 0.8183 0.8244 0.8560 0.7468 0.7988 0.7715 0.8571 0.7154 0.8550 0.8080 0.7975 0.7906 0.7498 0.8338 0.8569 0.8571 0.8237 0.8453 0.8560 0.8531 0.8186 0.8511 0.8555 0.7759 0.8085 0.3814 0.7478 0.6056 0.6903 0.1203 0.2300 0.6507 0.6810 0.0863 0.8314 0.2362 0.5959 0.7941 0.8567 0.7881 0.8091 0.7294 0.7978 0.6833 0.5124 0.4104 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 1584.49511 2156.94957 2854.91226 0.99970 -0.02114 0.01228 0.02124 0.99974 -0.00773 -0.01212 0.00799 0.99989 1 0.05466 0.04016 0.03034 1.13900 0.83671 0.63215 138.35 146.53 217.45 244.84 315.14 344.78 368.18 389.24 410.35 446.09 457.91 514.23 529.40 581.56 628.04 690.58 762.50 787.95 870.73 886.47 949.48 1116.15 1127.26 1191.61 1292.43 1356.30 1369.10 1407.96 1429.06 1456.90 1532.17 1556.87 1585.54 1610.99 1642.81 1677.06 1681.78 1743.64 1756.33 1783.37 1829.61 1851.97 1884.87 1944.46 1983.07 2036.40 2077.52 2096.08 2110.66 2144.21 2159.29 2197.79 2207.56 2228.72 2243.15 2253.38 2255.34 2271.07 2300.50 2345.06 2349.56 2358.05 2368.13 2370.35 2373.74 2375.63 2379.98 2388.92 2392.98 2695.47 4561.59 4566.01 4592.11 4603.44 4613.77 4619.65 4622.49 4629.54 4646.83 4654.78 4680.68 4683.96 4697.02 4700.76 4714.35 4766.92 4768.67 4772.66 5319.16 5503.98 0.316980 0.328948 0.329893 0.280270 -498.889880 -498.877912 -498.876968 -498.926590 1.664330D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1CCNC(=N)C(C)CC1C RHF 6-31G(d) (6D,10F) C1 168.162649 |X|Y|Z| 27.275629 32.575149 18.480130 25.416870 8 6 7 7 1 |36.858105| |12.398058|36.858105| |7.408381|12.320534|36.858105| |5.490846|7.191456|12.448512|36.858105| |5.587562|5.990109|7.530299|13.158828|53.358707| |5.610340|5.587062|5.671031|7.556417|18.849973|36.858105| |5.007921|4.471188|4.358323|5.198794|11.121422|15.068226|53.358707| |5.017731|5.560336|5.160109|6.403483|10.464711|12.510164|10.804941|36.858105| |3.787546|3.921051|3.648437|4.311692|6.996489|7.598620|9.377681|12.426112|36.858105| |6.239587|7.186210|5.402336|5.497911|7.784212|7.465055|7.919928|12.320064|7.578698|36.858105| |7.335714|12.239918|7.307730|6.132722|7.284762|5.678072|6.053435|7.109797|4.828133|12.324140|36.858105| |5.777829|7.534717|4.960363|4.146166|5.115324|4.009939|4.697754|4.836636|3.871402|7.639459|12.386551|36.858105| |17.535743|8.817197|6.846371|4.944422|6.714089|4.627568|5.826184|4.019869|3.171952|4.628061|5.413068|4.596465|0.500000| |17.549389|8.757711|5.426736|4.301000|5.980812|4.686599|5.989644|4.512151|3.615026|6.009322|6.791832|6.333489|0.302964|0.500000| |17.618031|8.639216|6.560784|5.719180|9.169907|7.318218|9.282755|5.805846|4.342502|6.596874|6.435875|4.888566|0.302101|0.303055|0.500000| |9.080735|17.526045|9.114047|5.497833|6.186910|4.236797|4.868023|4.300989|3.265468|5.473642|8.987474|7.672803|0.221317|0.216275|0.174246|0.500000| |5.544434|8.855944|17.495681|9.035707|7.611712|4.457742|4.829524|4.352359|3.228819|4.606446|6.428264|4.773054|0.147772|0.124455|0.134835|0.235523|0.500000| |7.242983|8.846472|17.504603|8.879683|9.111132|4.989741|5.597112|4.257884|3.192623|4.373099|5.418660|4.109479|0.219434|0.145049|0.179017|0.210944|0.304718|0.500000| |4.721137|6.409219|8.839677|17.650744|12.533330|6.954741|6.493679|7.205151|4.738640|5.965386|6.584453|4.377993|0.115060|0.109015|0.134408|0.141353|0.221086|0.174416|0.500000| |4.405170|5.382660|8.924667|17.557869|12.668026|5.718294|5.923780|4.854944|3.610010|4.196479|4.616582|3.418637|0.117431|0.099043|0.126139|0.125746|0.219517|0.220390|0.306881|0.500000| |5.343365|5.235392|6.577203|9.202597|25.999192|9.521601|10.388718|5.676032|4.265720|4.609651|4.419206|3.302926|0.140276|0.116356|0.181907|0.115404|0.138387|0.186978|0.181215|0.227778|0.500000| |4.796805|4.152479|4.222678|4.966958|10.702438|10.080579|25.766048|5.802984|5.085643|4.640304|3.878471|3.082766|0.120561|0.114966|0.180866|0.094197|0.095347|0.116505|0.120760|0.121061|0.244300|0.500000| |4.360875|5.234726|5.300109|7.138409|10.051948|8.922413|8.052435|17.567753|8.977153|8.846585|6.725760|4.589997|0.100907|0.108058|0.132164|0.115948|0.130280|0.117812|0.265368|0.151404|0.148588|0.132660|0.500000| |3.836292|3.733423|3.363898|3.789980|6.248488|6.801527|9.905196|8.774037|17.616519|6.921432|4.445093|3.734947|0.089117|0.104708|0.124770|0.087225|0.082080|0.083939|0.110315|0.089214|0.111080|0.147366|0.174434|0.500000| |3.381278|3.608981|3.324191|3.809822|5.719476|5.526570|6.767238|8.831439|17.540070|6.925554|4.644329|3.924551|0.079408|0.091729|0.102931|0.086007|0.084457|0.080303|0.120049|0.090169|0.098389|0.109815|0.218573|0.300058|0.500000| |3.318065|3.417144|3.349428|4.104946|6.832918|7.004975|9.087358|8.770158|17.581913|5.491229|3.967161|3.227244|0.079717|0.086680|0.105840|0.080225|0.083083|0.083055|0.124232|0.099157|0.118304|0.142673|0.212811|0.302803|0.300887|0.500000| |4.747536|5.410512|4.296120|4.389627|6.053305|5.550149|6.355246|9.003599|7.495641|17.544142|8.985234|7.502240|0.104033|0.134085|0.135092|0.126429|0.108272|0.099152|0.137045|0.098292|0.102998|0.105967|0.209959|0.188474|0.226446|0.147975|0.500000| |7.024940|6.616300|4.810038|4.701130|7.093967|7.021464|8.533654|8.859172|6.768892|17.549323|8.772612|6.812451|0.139837|0.203851|0.218722|0.143666|0.112174|0.115202|0.131775|0.103237|0.123935|0.138420|0.174400|0.201715|0.164581|0.139836|0.305721|0.500000| |5.470427|8.858031|7.271163|6.584353|7.079597|5.195767|5.431916|6.686645|4.611522|8.885086|17.484793|8.987287|0.123311|0.137986|0.138847|0.205355|0.199601|0.143960|0.223223|0.139399|0.117265|0.097870|0.205715|0.112386|0.127444|0.108649|0.213613|0.173678|0.500000| |6.229051|6.761642|4.413684|3.699539|4.795181|3.841320|4.705699|4.424519|3.686640|6.856446|8.722315|17.537969|0.136227|0.217461|0.144311|0.191723|0.114066|0.107105|0.104394|0.085924|0.088285|0.086329|0.111376|0.103371|0.101912|0.085456|0.182994|0.200125|0.173943|0.500000| |5.162191|6.949996|4.874617|3.895140|4.628846|3.457701|4.079201|3.970939|3.232681|5.512614|8.741970|17.549897|0.122302|0.152872|0.118027|0.233506|0.139111|0.114009|0.113073|0.091961|0.084618|0.076314|0.108800|0.086207|0.090944|0.077461|0.149047|0.139168|0.214973|0.301661|0.500000| 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