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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| 79.3003 174.3810 205.9604 211.9362 258.7551 285.2052 318.4237 379.5821 432.6515 452.1651 474.3925 572.0252 619.3857 633.9843 719.8249 784.2753 810.8104 819.3042 886.4843 913.3888 932.0197 952.8397 981.4506 1005.0863 1031.5216 1062.0660 1072.4566 1085.1505 1113.5329 1132.0664 1171.5961 1196.2525 1202.3288 1237.0083 1246.0398 1283.7527 1297.6442 1308.3920 1362.8231 1382.9016 1409.1628 1428.3316 1431.6443 1462.1810 1497.3308 1522.6385 1538.9760 1552.9483 1574.9478 1584.0001 1606.5099 1622.5705 1641.9199 1657.6292 1873.0224 1874.5446 3111.6274 3205.4854 3218.4728 3225.9485 3279.6380 3306.9481 3314.2986 3324.2397 3328.8340 3392.1376 3399.4432 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0.8374 2.5867 1.7551 0.3313 2.5371 1.8113 3.7737 2.0112 4.1444 3.4838 13.4463 17.9865 8.8647 5.3962 15.2617 13.8777 7.5415 21.3715 79.0370 43.7421 27.7556 23.8912 2.2971 54.0067 42.8386 6.2854 8.8544 2.3755 1.0303 11.3502 0.5810 10.9111 3.3503 0.2810 10.4928 5.0032 5.4705 17.1361 28.6818 5.2720 2.4870 0.4751 6.9823 0.2817 0.7369 2.1005 4.8000 14.5396 1.3407 24.9890 5.3076 5.1691 3.9179 12.6478 8.5891 59.3862 30.8677 19.4673 22.9269 33.1949 19.7210 5.9845 23.9231 33.1401 19.1595 20.2742 3.4795 6.6442 2.7253 1.4268 2.2274 2.2434 0.2322 0.8848 1.9230 1.6953 3.1969 3.7823 4.6518 5.0350 1.9723 11.7458 1.2095 1.7331 2.1572 5.2344 5.4350 7.7692 5.1414 5.6892 7.4984 5.9396 2.1509 2.2044 9.9679 7.3604 3.7537 2.1264 2.1106 8.6676 2.7046 4.4674 0.8406 2.9989 2.2241 11.5662 1.5170 17.5391 6.8914 13.5525 1.2956 1.6257 5.7271 9.9645 2.0678 1.9412 1.8352 5.8272 3.9678 23.3196 16.3429 9.9528 18.1613 64.7083 64.1380 45.2846 74.9430 79.5214 68.6348 29.7631 45.6595 22.7535 181.6520 136.7283 79.3535 151.7423 120.6144 0.7437 0.7424 0.7319 0.7442 0.7307 0.6417 0.7495 0.5489 0.4026 0.2776 0.2895 0.6228 0.2413 0.1133 0.2474 0.4993 0.4903 0.6252 0.7265 0.6216 0.5449 0.7402 0.7479 0.3268 0.7274 0.6781 0.5806 0.0736 0.6183 0.2349 0.6038 0.6883 0.7438 0.6512 0.3699 0.7081 0.5780 0.6274 0.4855 0.3429 0.4307 0.5741 0.4639 0.6541 0.7199 0.5730 0.7491 0.7490 0.6963 0.6749 0.3474 0.2300 0.7455 0.7481 0.2084 0.2313 0.3529 0.5611 0.0678 0.0537 0.7364 0.7480 0.5773 0.6906 0.1144 0.3008 0.7492 0.2959 0.3051 0.8530 0.8522 0.8452 0.8533 0.8444 0.7817 0.8568 0.7088 0.5741 0.4346 0.4490 0.7676 0.3887 0.2036 0.3966 0.6660 0.6580 0.7694 0.8416 0.7667 0.7054 0.8507 0.8558 0.4926 0.8422 0.8082 0.7346 0.1371 0.7641 0.3804 0.7530 0.8154 0.8531 0.7888 0.5400 0.8291 0.7326 0.7710 0.6537 0.5107 0.6021 0.7295 0.6338 0.7909 0.8372 0.7285 0.8565 0.8565 0.8210 0.8059 0.5156 0.3740 0.8542 0.8559 0.3449 0.3757 0.5217 0.7189 0.1270 0.1019 0.8482 0.8559 0.7320 0.8170 0.2054 0.4625 0.8566 0.4566 0.4676 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 7 6 6 6 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 14.00307 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 1147.45317 2068.78601 2653.32453 0.99980 -0.01903 -0.00665 0.01887 0.99957 -0.02228 0.00707 0.02215 0.99973 1 0.07548 0.04187 0.03264 1.57282 0.87237 0.68018 114.10 250.90 296.33 304.93 372.29 410.35 458.14 546.13 622.49 650.56 682.55 823.02 891.16 912.16 1035.67 1128.40 1166.58 1178.80 1275.45 1314.16 1340.97 1370.92 1412.09 1446.09 1484.13 1528.08 1543.03 1561.29 1602.13 1628.79 1685.67 1721.14 1729.88 1779.78 1792.77 1847.03 1867.02 1882.48 1960.80 1989.69 2027.47 2055.05 2059.82 2103.75 2154.33 2190.74 2214.24 2234.35 2266.00 2279.02 2311.41 2334.52 2362.36 2384.96 2694.86 2697.05 4476.94 4611.98 4630.66 4641.42 4718.67 4757.96 4768.54 4782.84 4789.45 4880.53 4891.04 5429.87 5463.48 0.232478 0.241643 0.242587 0.198166 -511.376591 -511.367426 -511.366482 -511.410903 1.489888D-04 MUNgauss RevisionA2.1 retrievium 08-Sep-2022 GDB_13 Smiles: CC1C2NN=CC2C2NC2C1=C RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 32.222306 23.575628 15.264577 22.634360 10 6 7 7 3 |36.858105| |12.413378|36.858105| |7.382853|12.481237|36.858105| |6.005414|7.361492|13.093795|53.358707| |4.446704|5.142283|8.378932|18.503476|53.358707| |4.457513|5.163400|8.378816|11.971201|20.597347|36.858105| |6.123001|7.496625|12.525644|11.370659|11.278689|12.629088|36.858105| |5.084619|6.281270|7.642278|7.100616|7.084681|7.118676|12.582026|36.858105| |5.418513|5.866569|5.721416|5.716246|5.429444|4.949973|7.691206|13.159250|53.358707| |5.506189|7.288654|6.810347|6.148949|5.594413|4.886925|7.477681|12.822826|17.814525|36.858105| |7.448882|12.424043|7.820147|6.783476|5.557681|4.424199|6.447991|7.285371|10.146506|12.657444|36.858105| |5.644461|7.637461|5.295739|5.275006|4.427652|3.416877|4.465214|5.019061|7.273497|7.795519|14.420677|36.858105| |17.569783|8.789936|6.824055|9.118285|6.488737|4.492980|5.612364|4.356122|5.980577|4.382418|5.456475|4.397634|0.500000| |17.559476|8.838895|5.449554|6.278670|4.874017|3.570245|4.622795|4.185340|6.315551|4.806520|6.688491|5.855726|0.300644|0.500000| |17.603737|8.722879|6.506336|7.198697|5.833618|4.572492|6.570920|5.658055|9.056040|5.879125|6.855552|5.114643|0.300575|0.302749|0.500000| |8.928809|17.530733|8.926894|9.009690|6.245122|4.335097|5.505040|4.778583|6.073023|5.538204|8.971474|7.351418|0.209897|0.220392|0.173665|0.500000| |5.464016|8.979252|17.403810|12.435204|9.902607|7.331454|9.011512|7.225161|7.012785|6.776365|7.462371|5.399951|0.139700|0.124026|0.136611|0.217857|0.500000| |5.116485|6.327497|9.151339|25.944583|13.227242|6.445690|5.978780|4.285512|4.828855|3.923061|4.455275|3.664224|0.159313|0.116509|0.121741|0.180185|0.224512|0.500000| |3.632759|4.048133|5.749935|8.133103|12.785675|17.727242|8.205537|6.098466|6.026445|4.218995|3.687132|2.960627|0.101386|0.083870|0.105715|0.097185|0.150907|0.135380|0.500000| |6.985713|6.941898|8.883224|9.888829|9.404613|9.096291|17.538335|9.012057|10.443834|6.324681|5.752157|4.127294|0.181235|0.140879|0.235000|0.141466|0.175317|0.146685|0.189741|0.500000| |3.955527|4.740623|5.807951|6.018412|6.461125|6.572590|8.514901|17.672866|11.915462|8.648816|5.440370|4.176623|0.098021|0.094071|0.119638|0.108019|0.166801|0.104730|0.175998|0.180879|0.500000| |4.264692|4.526831|4.469669|4.743131|4.649269|4.196231|5.760000|9.272236|25.902275|9.318575|5.721762|4.594494|0.099750|0.106364|0.141026|0.101788|0.117222|0.083961|0.109941|0.158874|0.225443|0.500000| |4.279893|5.425053|5.168852|5.068937|4.754242|4.074184|5.492516|8.689270|12.014981|17.683577|8.774665|7.279088|0.098499|0.109480|0.124230|0.126707|0.153817|0.093292|0.102241|0.131443|0.214310|0.230770|0.500000| |4.406415|5.457131|4.284677|4.446252|3.898783|3.056173|3.878345|4.609022|6.865078|7.152289|9.072254|17.698071|0.099322|0.126910|0.117344|0.144888|0.124298|0.086113|0.075665|0.099855|0.111810|0.128613|0.219433|0.500000| |5.487750|7.004057|4.767770|5.050658|4.153520|3.092921|3.868794|4.055475|5.758809|5.531539|9.082744|17.701416|0.122743|0.170028|0.130343|0.219632|0.133514|0.100630|0.074549|0.101425|0.095983|0.102764|0.143742|0.289412|0.500000| 511.177293 -2653.339469 972.174895 -71.331489 -1241.318770 729.709699 -511.609071 2.000845 406BFFFFFFFFFFFE 41A3558E31FFFFFF 413C1F5A7745D173 40E6B5E000000000 3CD5000000000001 4190A521B7FFFFFF