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0.8262 0.8495 0.8496 0.8464 0.8545 0.3416 0.5464 0.6322 0.5191 0.4687 0.8384 0.7682 0.1055 0.3180 0.8184 0.3080 0.8310 0.8047 0.7691 0.7486 0.7104 0.8455 0.4411 0.7547 0.3221 0.6224 0.8539 0.5815 0.5647 0.7887 0.5016 0.7612 0.8570 0.5156 0.7918 0.8367 0.5372 0.8217 0.8370 0.8015 0.8130 0.7301 0.8569 0.7956 0.5920 0.8202 0.8565 0.8167 0.8264 0.8472 0.6535 0.7358 0.7881 0.3851 0.7911 0.3811 0.5045 0.2624 0.3146 0.1253 0.5662 0.8459 0.6245 0.8325 0.7174 0.8167 0.3073 0.7904 0.2860 0.7333 0.4669 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 6 7 7 6 6 6 6 6 6 6 1 1 1 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 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 1588.65984 2232.89612 2842.97801 0.99980 0.01877 0.00731 -0.01866 0.99971 -0.01534 -0.00759 0.01520 0.99986 1 0.05452 0.03879 0.03047 1.13601 0.80825 0.63481 38.87 67.81 151.81 197.65 264.35 292.50 306.92 386.36 399.80 411.77 496.49 576.22 627.66 641.51 688.87 730.85 800.66 941.53 1027.18 1047.38 1112.40 1155.65 1233.10 1266.23 1434.30 1439.11 1482.54 1514.97 1539.49 1555.65 1566.01 1623.60 1638.75 1648.04 1709.20 1744.35 1778.79 1801.55 1807.57 1857.04 1929.61 2031.90 2045.59 2083.58 2131.95 2162.69 2170.65 2214.61 2230.37 2247.39 2257.76 2284.53 2344.87 2356.97 2362.08 2366.04 2368.24 2370.61 2391.75 2637.85 2710.17 2765.16 4556.16 4587.76 4607.51 4617.90 4624.25 4676.49 4695.32 4704.94 4713.46 4722.29 4749.76 4785.88 4796.19 4813.50 4916.48 5426.91 0.265163 0.277084 0.278028 0.226433 -496.535861 -496.523941 -496.522996 -496.574591 1.730505D-04 MUNgauss RevisionA2.1 retrievium 13-Feb-2023 GDB_13 Smiles: CCC1=NNCC(C)C=C1C=C RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 26.532806 32.863786 18.752953 25.381862 7 6 7 5 2 |36.858105| |12.487165|36.858105| |7.431426|12.562209|36.858105| |6.870065|7.984551|15.134617|53.358707| |4.560003|5.190339|8.428677|18.439273|53.358707| |3.869414|4.410948|6.385916|10.940144|17.811524|36.858105| |3.672125|4.527124|6.359348|8.557621|10.271311|12.258169|36.858105| |3.746730|4.523627|5.509090|7.167275|7.235670|7.434220|12.379037|36.858105| |3.872317|5.229370|7.756404|8.618787|9.361856|7.413949|12.590009|7.570401|36.858105| |4.837548|7.373344|12.706204|10.652689|9.587793|6.112623|7.496932|5.782600|14.347390|36.858105| |4.139991|5.982395|7.375906|7.156022|6.600867|4.222459|4.915940|4.127553|7.854467|12.864150|36.858105| |4.163343|5.641593|6.205540|6.452976|5.793055|3.549785|3.809693|3.306741|5.245007|7.609204|14.409980|36.858105| |17.579092|8.791300|6.713273|9.256092|6.290887|3.717735|3.394735|3.308678|3.598924|4.498837|3.978926|4.203494|0.500000| |17.544060|8.856437|5.465017|6.746813|4.939527|3.207906|3.134681|3.278919|3.316766|4.029552|3.656103|3.742797|0.300893|0.500000| |17.598657|8.778804|6.707649|9.590402|6.440394|4.174336|3.835308|4.045426|3.792899|4.459147|3.659863|3.546592|0.302865|0.300756|0.500000| |8.842137|17.490444|9.026231|8.560074|6.171412|4.220663|4.636916|5.069076|5.241972|6.753646|5.474211|4.839209|0.172875|0.213454|0.210639|0.500000| |8.849942|17.593334|8.920056|8.238401|5.991025|3.731209|3.898708|3.799140|4.738220|6.831240|6.703189|7.029311|0.209412|0.215255|0.173019|0.306701|0.500000| |4.230190|4.430022|6.283173|13.490871|25.924125|9.538609|5.660415|4.379410|5.069594|5.202357|3.963841|3.665964|0.123802|0.094690|0.124417|0.107531|0.106353|0.500000| |3.214354|3.566461|4.836413|7.942682|12.713398|17.568216|8.773198|5.743862|5.972980|4.890561|3.684725|3.169408|0.087775|0.075981|0.095127|0.094885|0.087161|0.234094|0.500000| |3.966155|4.273702|5.656410|9.921604|12.288913|17.478946|8.790394|7.564268|5.649881|4.980048|3.603514|3.116566|0.104012|0.091626|0.125396|0.116168|0.098189|0.224144|0.302248|0.500000| |3.037839|3.621074|4.742440|6.456273|7.958188|8.910495|17.551397|8.990855|9.092292|5.697878|4.236854|3.356857|0.079352|0.073910|0.087627|0.103112|0.090011|0.132440|0.236501|0.190714|0.500000| |4.602287|5.614353|6.489900|8.223974|7.347039|6.716647|8.734168|17.569156|6.732222|6.016573|4.238180|3.461661|0.107941|0.110171|0.141876|0.184330|0.123506|0.124134|0.139483|0.202923|0.174248|0.500000| |3.355156|4.106317|4.715285|5.820905|5.805090|5.430046|8.750008|17.553976|6.980379|5.320737|4.074065|3.224167|0.082312|0.084162|0.097705|0.131765|0.099805|0.099698|0.126741|0.147514|0.214578|0.301230|0.500000| |3.325374|3.763774|4.418653|6.143578|6.410962|6.819798|8.767076|17.539300|5.509601|4.437644|3.367256|2.808539|0.082859|0.081928|0.102204|0.114550|0.088973|0.114110|0.157972|0.217606|0.216608|0.301578|0.301493|0.500000| |3.240255|4.222691|5.556227|6.400702|7.017281|5.577566|8.644312|6.071139|17.666977|9.231143|7.388556|4.947791|0.084638|0.079656|0.087489|0.119443|0.112035|0.113787|0.138807|0.123932|0.229971|0.145449|0.174737|0.131249|0.500000| |3.438197|4.691704|5.448061|5.716930|5.531191|3.780723|4.611744|3.948740|7.261710|8.789047|17.674554|9.217730|0.091019|0.086946|0.086638|0.127818|0.142682|0.094327|0.094310|0.090374|0.116261|0.108659|0.113566|0.090085|0.226986|0.500000| |3.475472|4.414467|4.605542|5.095105|4.716754|2.990610|3.216361|2.850388|4.248471|5.487454|9.117513|17.722426|0.097807|0.090046|0.083439|0.110082|0.150767|0.085361|0.076044|0.073978|0.081272|0.081850|0.078684|0.068493|0.117490|0.221379|0.500000| |4.816922|6.273549|6.735596|7.222966|6.172057|3.592609|3.644073|3.183937|4.710198|6.813721|9.045582|17.712559|0.142639|0.117553|0.110280|0.137730|0.221987|0.110850|0.088558|0.088773|0.088080|0.094505|0.084026|0.076189|0.117902|0.173800|0.289457|0.500000| 496.387642 -2605.396053 959.551442 -70.909178 -1220.366147 723.565120 -496.801027 2.000833 400FFFFFFFFFFFF1 418DBFFA48000000 412527CE6C16C16C 408E4FFFFFFFFFFF 4018000000000000 41134CA000000000