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0.8568 0.8547 0.5106 0.7240 0.7924 0.6089 0.7786 0.7527 0.8565 0.1542 0.2414 0.5936 0.6611 0.6758 0.4992 0.5154 0.3261 0.7412 0.3071 0.8363 0.7623 0.7800 0.7425 0.8448 0.7546 0.8504 0.7840 0.4005 0.8544 0.8530 0.8462 0.7540 0.8416 0.4865 0.7238 0.8523 0.8571 0.7642 0.8276 0.8439 0.7912 0.8317 0.7484 0.6029 0.6307 0.7661 0.1366 0.7742 0.8205 0.8571 0.8559 0.8312 0.7927 0.3624 0.3989 0.0055 0.6815 0.0761 0.1087 0.7524 0.8442 0.8553 0.8570 0.7438 0.2011 0.8378 0.2496 0.4959 0.3190 0.8564 0.4448 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 6 6 7 6 7 7 6 7 6 6 6 6 1 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 14.00307 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 1.00783 1502.96687 1888.94442 2656.08382 0.99816 0.05918 0.01325 -0.05935 0.99816 0.01260 -0.01248 -0.01336 0.99983 1 0.05763 0.04585 0.03261 1.20079 0.95542 0.67947 122.45 155.02 217.06 279.11 348.03 402.97 426.76 451.64 479.19 507.16 561.45 588.22 634.57 656.91 678.89 719.35 843.11 919.05 992.09 1045.79 1131.67 1195.28 1255.03 1298.75 1332.23 1376.72 1424.25 1448.55 1461.29 1498.18 1522.91 1538.44 1551.94 1584.31 1606.87 1671.51 1712.41 1740.87 1784.63 1837.58 1905.55 1919.24 1971.08 2041.73 2080.66 2127.74 2129.59 2163.44 2174.33 2223.71 2252.37 2294.59 2320.59 2346.40 2357.92 2368.94 2369.94 2373.44 2482.77 2636.96 2691.83 2783.32 4598.28 4621.78 4635.60 4638.84 4673.64 4685.32 4697.91 4703.86 4716.90 4784.45 4889.47 5351.26 5358.24 5430.88 5475.25 5504.09 0.268837 0.279827 0.280771 0.233012 -529.697751 -529.686761 -529.685817 -529.733576 1.601845D-04 MUNgauss RevisionA2.1 retrievium 16-Nov-2022 GDB_13 Smiles: CC1(N)CNNC(=N)CC(=C)C1 RHF 6-31G(d) (6D,10F) C1 168.137497 |X|Y|Z| 26.650179 30.499156 16.807321 23.905371 8 6 7 6 2 |36.858105| |12.352908|36.858105| |7.654059|13.029289|53.358707| |7.697182|12.262328|10.600471|36.858105| |4.973322|7.339104|8.967595|13.060625|53.358707| |4.339314|6.571840|8.706576|7.952444|18.504255|53.358707| |4.019025|5.694734|6.744891|6.516088|11.085161|18.603141|36.858105| |3.592825|4.648586|5.351468|5.695116|9.180469|10.985426|15.189122|53.358707| |3.864984|5.308904|6.501641|5.020903|7.319632|10.725972|12.635493|10.766965|36.858105| |4.879657|7.075968|8.656479|5.437050|7.028914|9.190305|7.617582|7.358191|12.518220|36.858105| |4.146413|5.406480|7.651310|4.156690|5.488368|6.880446|5.232999|5.476678|7.707651|14.408229|36.858105| |7.683506|12.135455|10.432968|7.242482|7.619403|8.278643|6.397631|6.910625|7.268189|12.494887|7.695764|36.858105| |17.549097|8.745103|9.399922|5.533369|5.513258|5.124692|3.543893|4.285468|3.604231|4.724862|4.289579|7.056329|0.500000| |17.538740|8.701359|7.552931|6.977374|6.210422|5.418755|3.906811|4.979576|3.733325|4.493711|3.748737|7.001436|0.301453|0.500000| |17.537574|8.739018|9.410563|7.074280|6.511651|5.413074|3.556568|4.405838|3.317490|3.977586|3.493537|5.518481|0.301594|0.301596|0.500000| |6.853783|9.294151|25.874140|5.707132|6.770871|7.013893|4.311913|4.721006|4.505707|6.392982|6.354159|7.315116|0.199937|0.140838|0.166968|0.500000| |7.272572|9.334142|25.844168|7.053890|8.192008|7.253178|4.145249|4.704904|3.871958|4.770787|4.366703|5.673417|0.180145|0.145610|0.214196|0.328599|0.500000| |7.517233|8.813703|9.181830|17.542321|12.705022|7.959549|4.830408|6.077856|3.909935|4.226285|3.463962|5.418322|0.148366|0.187737|0.230251|0.141435|0.197399|0.500000| |6.852972|8.851315|7.714142|17.569669|12.497095|9.066645|6.594245|8.807358|5.037181|5.164466|3.879649|6.981674|0.140467|0.203589|0.167577|0.127658|0.142696|0.304700|0.500000| |4.563467|6.295687|8.947450|9.286634|26.006243|13.339403|6.022794|6.962081|4.445612|4.413764|3.677517|4.680617|0.105712|0.112950|0.128729|0.137036|0.181855|0.238312|0.183593|0.500000| |4.607087|7.325527|11.249822|7.233960|13.047486|25.925216|9.505830|8.180680|7.891624|8.089859|6.236252|6.783304|0.114286|0.112418|0.115755|0.183938|0.175658|0.152641|0.160822|0.232969|0.500000| |3.516134|4.461000|5.204704|5.983726|10.470664|10.670291|10.239044|25.766269|5.832617|4.493325|3.489603|4.453053|0.084199|0.099269|0.090743|0.091868|0.096353|0.134831|0.187940|0.160570|0.156205|0.500000| |3.280884|4.333365|5.768027|4.121777|6.284699|9.260976|8.903044|8.498939|17.543785|8.879663|7.373490|5.424304|0.086798|0.086936|0.080472|0.113802|0.097705|0.093369|0.111680|0.112135|0.197639|0.137340|0.500000| |3.548872|4.527780|5.349157|4.356044|6.060017|7.836223|9.058967|10.440311|17.585405|8.830027|6.224066|6.306947|0.092715|0.099110|0.084499|0.104702|0.091511|0.096996|0.129019|0.103263|0.153602|0.152422|0.302106|0.500000| |3.376894|4.246880|6.150590|3.525958|4.882735|6.229993|4.787854|5.113883|7.073309|9.074493|17.706041|5.484135|0.096139|0.086307|0.081819|0.137849|0.102499|0.083379|0.092290|0.092470|0.152368|0.090652|0.224075|0.162760|0.500000| |4.336064|5.279148|7.731781|3.871899|4.915030|5.750567|4.203178|4.615342|5.488168|9.063515|17.693423|7.055278|0.132359|0.106566|0.101141|0.197029|0.124803|0.092606|0.099569|0.093692|0.142767|0.084130|0.144664|0.132219|0.289710|0.500000| |6.844864|8.821801|7.660094|7.003473|7.246175|7.544140|6.500382|7.739084|6.972297|8.889657|5.836565|17.536863|0.166703|0.204309|0.140498|0.145451|0.127093|0.146238|0.222908|0.120050|0.155036|0.135513|0.140173|0.190116|0.126925|0.147021|0.500000| |7.692859|8.892817|9.065439|5.471632|5.901594|6.244023|4.733466|5.412329|5.535670|9.051550|7.467468|17.561195|0.235263|0.193304|0.150410|0.201360|0.144537|0.125800|0.147350|0.106420|0.143244|0.098976|0.124983|0.141957|0.146482|0.224164|0.305253|0.500000| 529.425264 -2801.330657 1033.822015 -73.836723 -1311.920102 781.953513 -529.966588 2.001022 3CF0000000000002 4199CA084FFFFFF9 4131F0B7DE9BD376 40C2528000000001 3FF0000000000001 413C1EF700000001