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163.11095 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 |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| 83.9416 154.5084 199.7108 242.1190 267.1799 293.7995 310.4265 365.3898 410.8006 467.7326 512.9342 564.2532 599.1243 642.8434 670.2664 759.0757 783.9374 812.6987 874.5533 901.5914 926.6077 951.0343 977.2953 1021.7643 1046.1949 1052.4858 1090.8598 1102.4993 1115.5964 1133.3869 1180.5123 1190.3117 1212.1724 1221.2209 1249.3057 1256.1017 1289.3454 1307.1305 1352.3679 1383.0455 1419.7666 1441.4939 1472.9566 1504.4535 1514.7529 1523.7847 1544.5043 1556.8508 1577.7991 1600.4769 1607.0810 1638.7590 1644.3469 1676.1644 1879.4025 1890.7997 3140.3080 3179.0132 3218.0866 3223.7367 3287.0225 3297.0998 3302.0039 3328.2485 3336.6429 3378.4372 3404.4562 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0.2079 2.4812 0.5041 1.0431 0.7302 0.4496 2.1187 0.4044 1.7157 7.8992 6.7415 13.1284 11.7014 3.0292 12.8446 8.8330 11.1076 5.5988 46.5219 56.6321 55.9808 2.7884 1.5409 45.5359 13.7471 9.6596 20.3655 10.2962 5.2938 3.4740 7.5023 13.7910 8.8725 3.2999 7.5505 0.5382 3.5439 10.3712 1.4360 5.5445 52.7059 5.9901 11.3190 5.9809 2.5867 3.2633 6.5470 13.8920 4.4571 24.4676 5.7038 1.4066 6.5782 12.4122 21.3981 34.4763 26.1230 52.8288 25.4902 39.3783 14.6382 50.6761 15.4586 15.6514 33.2574 4.5816 21.9383 8.8425 1.8912 2.2643 2.4626 1.9984 1.0298 1.1398 0.6814 3.7323 5.9782 2.7090 2.7716 4.7165 2.9222 0.7764 10.4308 3.3076 9.2811 5.1888 4.5551 5.1018 4.1901 3.2332 5.7685 7.7092 4.0191 6.6079 1.9902 9.8125 3.7692 2.4714 3.2475 1.7261 11.6020 4.4529 3.6865 4.1702 4.7865 4.3584 1.2125 5.3347 5.2406 15.2395 6.3207 4.7144 3.7496 6.1605 3.1706 1.6553 1.5729 32.8478 6.8762 16.3172 9.7737 8.8929 50.2694 38.2741 64.7263 29.4502 69.5215 149.6549 59.2591 78.4720 87.5370 49.9559 141.3358 67.4427 61.2556 101.6806 128.4917 0.7424 0.7432 0.7490 0.7451 0.7279 0.6591 0.5186 0.5416 0.3689 0.7497 0.2828 0.2760 0.5173 0.4881 0.1579 0.3329 0.7493 0.4923 0.4614 0.4054 0.7011 0.5579 0.4499 0.7341 0.0706 0.2900 0.3944 0.7486 0.7294 0.4839 0.7016 0.7498 0.4290 0.2857 0.3595 0.4658 0.4909 0.7500 0.7394 0.6660 0.5896 0.3431 0.7398 0.5192 0.7301 0.7111 0.4456 0.6430 0.7031 0.3542 0.4430 0.7245 0.7418 0.6974 0.1548 0.3944 0.3731 0.2098 0.6473 0.0396 0.5797 0.3056 0.2824 0.3652 0.1305 0.6317 0.1679 0.6929 0.3091 0.8521 0.8527 0.8565 0.8539 0.8426 0.7946 0.6830 0.7027 0.5390 0.8569 0.4410 0.4326 0.6818 0.6560 0.2728 0.4995 0.8567 0.6598 0.6314 0.5769 0.8243 0.7162 0.6206 0.8466 0.1318 0.4496 0.5657 0.8562 0.8435 0.6522 0.8246 0.8570 0.6004 0.4445 0.5289 0.6356 0.6585 0.8571 0.8502 0.7995 0.7418 0.5109 0.8504 0.6835 0.8440 0.8312 0.6164 0.7827 0.8257 0.5231 0.6140 0.8402 0.8517 0.8217 0.2682 0.5657 0.5435 0.3468 0.7859 0.0762 0.7339 0.4682 0.4404 0.5350 0.2308 0.7743 0.2876 0.8186 0.4722 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 6 6 6 7 7 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1344.95252 1669.98779 2695.61367 0.99936 -0.03404 0.01083 0.03415 0.99937 -0.00955 -0.01050 0.00992 0.99990 1 0.06440 0.05187 0.03213 1.34186 1.08069 0.66951 120.77 222.30 287.34 348.36 384.41 422.71 446.63 525.71 591.05 672.96 738.00 811.83 862.01 924.91 964.36 1092.14 1127.91 1169.29 1258.29 1297.19 1333.18 1368.33 1406.11 1470.09 1505.24 1514.29 1569.50 1586.25 1605.09 1630.69 1698.49 1712.59 1744.05 1757.06 1797.47 1807.25 1855.08 1880.67 1945.76 1989.89 2042.73 2073.99 2119.26 2164.57 2179.39 2192.39 2222.20 2239.96 2270.10 2302.73 2312.23 2357.81 2365.85 2411.63 2704.04 2720.44 4518.20 4573.89 4630.11 4638.24 4729.29 4743.79 4750.85 4788.61 4800.68 4860.82 4898.25 4910.08 5469.09 0.231868 0.241051 0.241995 0.197593 -511.369854 -511.360671 -511.359727 -511.404129 1.489250D-04 MUNgauss RevisionA2.1 retrievium 09-Sep-2022 GDB_13 Smiles: CC1C2NN=CC2C(=C)C2CN12 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 29.720636 27.327295 12.679659 21.756420 10 6 7 7 3 |36.858105| |12.487924|36.858105| |7.401776|12.482496|36.858105| |6.316099|7.404591|13.086928|53.358707| |4.550835|5.158797|8.343582|18.530147|53.358707| |4.426998|5.169498|8.322840|11.957132|20.622459|36.858105| |5.812239|7.501583|12.484962|11.292438|11.262631|12.633571|36.858105| |4.691412|6.260515|7.780232|7.169385|7.164725|7.175978|12.689352|36.858105| |3.543432|4.410646|5.351374|5.665737|6.106569|6.077564|7.576143|14.438879|36.858105| |5.248264|7.383052|6.823366|6.175037|5.590525|4.880323|7.663097|12.681285|7.707609|36.858105| |6.371733|7.449533|5.759872|5.690379|4.997438|4.184352|6.248029|7.374838|5.205125|12.855278|36.858105| |7.623771|12.877473|7.789834|6.831888|5.580166|4.467229|6.712891|7.393174|5.058473|13.089803|13.268261|53.358707| |17.591507|8.857522|6.632452|9.214212|6.344722|4.225229|5.020425|3.963833|3.127146|4.186705|4.700493|7.584322|0.500000| |17.562581|8.867756|5.454769|6.374763|4.930654|3.581433|4.569581|4.050100|3.166604|4.817323|6.263667|9.713244|0.300729|0.500000| |17.585924|8.702192|6.730197|8.191855|6.374794|4.743592|6.300365|4.887055|3.686243|5.176334|6.581290|8.986645|0.303247|0.301140|0.500000| |9.011207|17.560284|8.952084|8.711269|6.143948|4.315264|5.544698|4.954830|3.783619|5.834480|5.664750|12.668447|0.220524|0.214249|0.173900|0.500000| |5.496151|8.959132|17.442073|12.382479|9.715244|7.176121|9.020362|7.528918|5.610270|6.624005|5.045814|9.528059|0.141433|0.124238|0.137136|0.227251|0.500000| |5.429727|6.316923|9.149577|25.950752|13.237697|6.450119|5.967348|4.348960|3.603316|3.917135|3.604456|5.990616|0.171477|0.118112|0.136536|0.172423|0.224668|0.500000| |3.597711|4.050350|5.720116|8.133417|12.805403|17.745661|8.218350|6.111305|5.980383|4.198750|3.631433|5.055339|0.095758|0.084081|0.108083|0.096975|0.148033|0.135534|0.500000| |6.513765|7.046268|8.848914|9.666186|9.276713|9.057758|17.476990|8.948516|6.013741|6.782712|6.729648|8.644518|0.150763|0.140093|0.226084|0.141356|0.175529|0.144391|0.190317|0.500000| |3.195310|3.827637|4.818016|5.537083|6.431037|6.640403|6.826713|9.077278|17.722847|5.498893|4.167559|5.568134|0.080622|0.078790|0.093286|0.092775|0.139326|0.098301|0.205304|0.153238|0.500000| |3.143083|3.855309|4.339476|4.690408|4.909133|4.534033|5.458892|9.103092|17.706004|7.044983|4.846640|6.298674|0.077188|0.080553|0.089525|0.094967|0.128867|0.085505|0.125164|0.129511|0.289443|0.500000| |4.184308|5.592535|5.226338|5.100566|4.728616|4.031779|5.572070|8.747427|7.128142|17.690129|8.640770|12.166668|0.096791|0.111435|0.112620|0.136898|0.152932|0.093607|0.100415|0.137543|0.141529|0.213526|0.500000| |5.170359|5.616963|4.406760|4.643027|4.140349|3.389708|4.626694|5.443532|4.313565|8.557607|17.687450|12.149731|0.111130|0.154230|0.145261|0.131402|0.112177|0.084403|0.084271|0.136940|0.098219|0.118389|0.209192|0.500000| |6.833613|6.836346|5.680244|5.942914|5.294941|4.487243|6.717357|6.922630|4.954042|8.665805|17.701230|11.895600|0.138763|0.177516|0.228899|0.140520|0.130202|0.101702|0.108285|0.235128|0.115317|0.123019|0.171343|0.293292|0.500000| 511.169860 -2663.303327 976.939297 -71.331782 -1246.525953 734.924231 -511.601722 2.000845 406DFFFFFFFFFFFA 41A22BA213FFFFFC 413A6E0305D17457 40E5F0A000000000 4022000000000000 4190B88517FFFFFE