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2.0505 1.6741 1.7674 1.8033 1.8655 2.1784 17.9837 6.2209 6.4309 6.4170 6.5184 6.8126 6.8518 6.9584 6.9486 7.0587 6.7905 7.2414 7.3294 7.5475 8.5086 9.2518 1.1190 1.5403 5.2426 5.9239 30.6501 3.7164 6.5644 2.7106 9.1707 4.8377 1.2350 14.4058 1.3880 11.1748 3.1373 2.6464 1.8738 8.7905 3.9368 8.5829 8.7664 2.2400 31.8473 133.5457 8.3911 10.5272 3.8228 17.4988 12.6960 9.3491 5.4078 11.9201 14.7336 4.8158 0.2572 7.7185 0.3057 0.5479 11.6425 32.3015 12.6062 0.7104 16.5743 25.3134 0.5332 22.8342 0.3068 19.9303 101.8183 3.1662 7.5175 398.3765 1.1920 4.6388 2.4258 2.1597 5.8217 24.8557 38.0696 393.8039 35.7250 111.6326 51.6915 25.2155 49.5477 41.9635 42.4291 34.8425 44.6312 22.8502 22.3862 7.6641 21.3271 0.1414 0.6058 0.3303 0.2897 0.2100 0.3043 2.1109 3.0585 0.3719 0.0595 0.9994 0.1887 1.2984 0.0464 1.1911 1.1882 3.0205 4.6689 2.7294 2.3285 6.6663 5.2815 5.1486 21.2935 9.4370 4.8060 7.8850 10.5993 0.4224 2.3142 12.5728 7.5675 2.7303 6.6054 4.0549 2.2185 5.5753 5.5756 0.2905 1.6231 9.7870 7.0654 3.6771 9.4368 2.8988 3.2429 4.4057 4.3188 3.1950 10.5346 14.4183 3.3985 1.6591 9.3234 17.1396 12.0356 7.0634 5.6164 26.0459 15.7485 9.9286 41.8825 92.4606 153.9003 88.8367 113.3233 127.1273 72.1511 68.9937 58.4744 44.5437 87.1968 91.0585 101.4241 75.0270 119.2374 76.4206 0.7022 0.6883 0.7498 0.3260 0.7360 0.3576 0.7474 0.6862 0.4407 0.5771 0.3048 0.7496 0.4031 0.1682 0.6120 0.1679 0.3684 0.7500 0.7364 0.5476 0.7056 0.0818 0.7380 0.6316 0.5129 0.4388 0.6582 0.6479 0.6962 0.5064 0.4114 0.6835 0.7394 0.5361 0.7247 0.4644 0.4091 0.7118 0.7331 0.2876 0.0365 0.7419 0.7486 0.4862 0.7392 0.1114 0.7427 0.5921 0.1484 0.1386 0.7355 0.7290 0.7472 0.5516 0.7492 0.7270 0.5358 0.7455 0.6067 0.2379 0.0409 0.1700 0.0712 0.0790 0.6443 0.7320 0.7410 0.7296 0.7175 0.1410 0.5189 0.1645 0.4543 0.1291 0.7497 0.8251 0.8154 0.8570 0.4917 0.8479 0.5268 0.8554 0.8139 0.6118 0.7319 0.4672 0.8568 0.5745 0.2880 0.7593 0.2876 0.5384 0.8571 0.8482 0.7077 0.8274 0.1512 0.8493 0.7742 0.6780 0.6100 0.7939 0.7864 0.8209 0.6724 0.5830 0.8120 0.8502 0.6980 0.8404 0.6343 0.5807 0.8317 0.8460 0.4467 0.0705 0.8518 0.8562 0.6543 0.8501 0.2004 0.8523 0.7438 0.2584 0.2434 0.8476 0.8433 0.8553 0.7110 0.8566 0.8419 0.6978 0.8542 0.7552 0.3844 0.0787 0.2906 0.1329 0.1465 0.7837 0.8453 0.8512 0.8436 0.8355 0.2472 0.6832 0.2825 0.6247 0.2287 0.8570 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 7 6 7 6 6 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 14.00307 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 718.57327 3585.72660 3801.01107 0.99998 -0.00041 0.00571 0.00044 0.99999 -0.00395 -0.00571 0.00396 0.99998 1 0.12054 0.02416 0.02279 2.51156 0.50331 0.47481 75.98 103.42 188.13 205.55 329.00 358.37 420.78 430.77 493.24 517.61 585.66 621.70 665.72 695.51 802.70 1044.45 1091.02 1163.85 1234.86 1262.40 1303.12 1375.17 1413.16 1427.20 1438.11 1464.99 1501.65 1533.84 1547.48 1575.96 1606.15 1648.57 1700.05 1716.08 1728.51 1743.67 1763.52 1801.61 1838.66 1875.54 1887.84 1927.76 1954.02 2011.68 2050.38 2082.78 2090.09 2133.56 2159.50 2183.41 2248.30 2308.01 2353.99 2358.27 2361.12 2385.25 2387.74 2414.26 2635.75 2687.33 4589.76 4612.99 4620.21 4652.20 4653.85 4671.69 4690.00 4705.88 4722.96 4755.18 4828.28 4843.87 4875.48 5334.26 5452.75 0.254808 0.265433 0.266377 0.218119 -512.560708 -512.550083 -512.549139 -512.597398 1.618615D-04 MUNgauss RevisionA2.1 retrievium 01-Jan-2023 GDB_13 Smiles: CC1(N)CN(C1)C1=NCC2CC12 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 18.452257 14.792693 44.113786 22.920479 10 6 7 8 2 |36.858105| |12.475327|36.858105| |7.615975|13.128694|53.358707| |7.422745|12.314553|10.339977|36.858105| |6.244889|9.087302|7.974959|13.097208|53.358707| |7.425742|12.299941|10.339705|8.977236|17.772978|36.858105| |4.323156|5.596824|5.919475|7.639505|19.033788|7.528566|36.858105| |3.667982|4.549735|5.125304|6.545025|11.221452|5.240333|15.071552|53.358707| |2.912458|3.457594|4.100083|4.395104|7.322930|4.039801|8.569640|17.797452|36.858105| |2.867543|3.368538|3.980834|3.955328|7.111389|4.230929|8.144188|10.810848|12.469556|36.858105| |3.060734|3.442325|3.915564|3.914730|7.357874|4.422760|7.601817|8.795277|7.418361|12.770114|36.858105| |3.568534|4.331089|4.875172|4.957878|10.421703|6.133013|12.721757|11.065351|7.932060|12.704925|12.657927|36.858105| |17.519115|8.795859|9.337137|5.443274|6.860159|6.528313|3.721854|4.293877|2.603155|2.629833|2.820450|3.260347|0.500000| |17.557569|8.776746|7.554541|6.942793|8.909518|6.948455|4.570236|5.236407|3.050326|3.021870|3.347816|3.782023|0.300884|0.500000| |17.525674|8.806294|9.335366|6.533169|6.867896|5.446699|3.734890|4.548199|2.676651|2.572166|2.698856|3.076421|0.300912|0.301006|0.500000| |7.096793|9.366931|25.838417|5.641092|6.630688|6.669999|3.757653|4.410047|2.685441|2.675823|2.670647|3.268807|0.207781|0.143749|0.174610|0.500000| |6.939634|9.381057|25.843121|6.839091|6.719909|5.661610|3.820910|4.724531|2.792761|2.649364|2.597030|3.133549|0.169275|0.142103|0.202526|0.328849|0.500000| |5.527573|8.621883|10.034880|17.569978|12.198127|6.943688|6.923059|9.033416|4.513145|3.896795|3.625674|4.627751|0.122646|0.139866|0.144879|0.148546|0.193400|0.500000| |7.055840|8.435934|7.924688|17.583378|12.106215|6.344152|6.278719|8.129688|4.105717|3.600101|3.649735|4.281621|0.140485|0.199874|0.191040|0.128558|0.160431|0.298810|0.500000| |7.067760|8.431778|7.927151|6.342578|12.063535|17.559005|6.164929|6.034637|3.627669|3.976770|4.447730|5.766634|0.191129|0.200367|0.140676|0.157592|0.128063|0.140391|0.143166|0.500000| |5.550278|8.668264|10.124884|6.943404|12.097273|17.548514|6.752411|6.675515|3.979607|4.257488|4.195255|6.053264|0.145497|0.140164|0.123105|0.187595|0.150508|0.176826|0.140409|0.298012|0.500000| |2.667536|3.195435|3.950437|3.986305|6.220594|3.635342|6.522737|12.420307|17.531240|8.784341|5.456308|6.125697|0.066848|0.075826|0.069014|0.071907|0.075369|0.119699|0.102426|0.089720|0.103194|0.500000| |2.675400|3.055026|3.626595|3.839146|6.114417|3.445723|6.351137|12.366049|17.544894|8.724509|6.614726|5.961123|0.066529|0.078916|0.069310|0.066576|0.069816|0.107596|0.104684|0.088261|0.092333|0.302996|0.500000| |2.527994|2.942197|3.596795|3.328942|5.689009|3.633538|5.794415|7.770967|8.417971|17.718572|8.579962|8.447021|0.065586|0.072974|0.063516|0.068153|0.066748|0.092835|0.084292|0.096141|0.105104|0.212444|0.185794|0.500000| |2.775965|3.049534|3.542920|3.306737|5.955737|3.888719|5.507583|6.473825|5.417012|8.642244|17.702422|8.625804|0.072832|0.083954|0.068114|0.068514|0.065333|0.085454|0.085956|0.113010|0.104474|0.121863|0.139878|0.211089|0.500000| |3.144673|3.429459|3.827002|4.000320|7.319240|4.208469|7.151538|8.887371|6.927118|8.557365|17.695601|8.552465|0.079248|0.098194|0.077725|0.072108|0.071560|0.100661|0.108185|0.117903|0.106263|0.138978|0.192954|0.171059|0.292255|0.500000| |3.545380|4.326178|5.009999|4.534266|9.109593|6.494148|8.473090|7.958193|5.687067|8.335607|8.472853|17.725868|0.092934|0.102013|0.083787|0.095756|0.087542|0.118233|0.106564|0.177105|0.194252|0.136410|0.125605|0.198394|0.208816|0.171014|0.500000| 512.417971 -2647.013366 968.832206 -72.116541 -1237.879729 725.064209 -512.815520 2.000776 4058000000000007 41968ACCDFFFFFFC 413007AE2222221F 40F4360000000001 C040000000000000 418C70C21FFFFFFE