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0.8498 0.8562 0.8571 0.8066 0.6423 0.7921 0.7329 0.7421 0.0808 0.3655 0.6169 0.7960 0.5271 0.8352 0.1577 0.6688 0.7448 0.8318 0.7945 0.7375 0.4787 0.6906 0.7313 0.8453 0.5614 0.8370 0.8213 0.4905 0.3600 0.5310 0.2388 0.6538 0.8559 0.5483 0.3347 0.4481 0.8441 0.5682 0.4484 0.5848 0.8181 0.7688 0.8228 0.6536 0.5017 0.8562 0.8571 0.8571 0.8144 0.8196 0.8563 0.8467 0.4422 0.4735 0.4342 0.8538 0.0443 0.4899 0.0227 0.7926 0.8121 0.8536 0.8482 0.8494 0.8490 0.7779 0.8491 0.6432 0.2443 0.7561 0.4391 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 1570.09274 2281.08822 3039.48697 0.99992 0.00954 0.00830 -0.00965 0.99986 0.01384 -0.00817 -0.01392 0.99987 1 0.05516 0.03797 0.02850 1.14945 0.79118 0.59377 74.26 131.24 156.99 234.14 262.41 302.29 327.05 390.22 401.13 424.66 462.61 522.75 549.03 571.79 669.96 766.44 844.74 933.43 1044.80 1081.02 1127.69 1155.75 1213.47 1271.54 1336.71 1389.16 1465.64 1517.43 1540.41 1553.70 1578.64 1636.00 1644.95 1677.53 1680.13 1740.64 1749.33 1770.03 1840.02 1874.07 1945.55 2017.05 2033.11 2084.07 2158.88 2229.87 2248.09 2254.40 2271.44 2282.58 2298.52 2339.53 2352.66 2357.79 2362.78 2365.14 2365.86 2372.46 2688.22 2711.77 2745.22 4607.14 4621.53 4625.88 4629.74 4649.58 4704.01 4708.25 4717.14 4720.05 4746.87 4752.99 4781.23 4805.49 4811.26 4910.85 5506.06 0.262365 0.274183 0.275127 0.224766 -496.551666 -496.539848 -496.538904 -496.589265 1.689116D-04 MUNgauss RevisionA2.1 retrievium 13-Feb-2023 GDB_13 Smiles: CCC1=NNC(C)(C=C)C1=CC RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 27.332421 34.099681 17.417592 25.320495 5 6 7 3 2 |36.858105| |12.477674|36.858105| |7.499942|12.660872|36.858105| |6.788601|7.873095|15.105935|53.358707| |4.550586|5.271392|8.768558|18.740008|53.358707| |3.951403|4.975487|8.066349|11.134098|17.733558|36.858105| |3.113369|3.756202|5.239319|7.252508|10.602273|12.455878|36.858105| |3.494947|4.210925|5.895119|8.091847|10.369450|12.505306|7.620146|36.858105| |3.467126|3.912424|5.116440|7.542672|8.841611|7.471461|5.238993|14.455012|36.858105| |4.799680|7.125694|12.810960|11.395570|11.313286|12.446480|7.395469|7.678169|5.542220|36.858105| |4.005496|5.818461|7.436313|7.296529|7.282644|7.497305|6.160336|5.882983|4.394403|14.393937|36.858105| |3.989185|5.831877|5.873337|5.832460|5.404511|4.785690|4.182895|4.126771|3.410687|7.461921|12.600425|36.858105| |17.591556|8.789463|6.775376|9.396353|6.353915|3.843888|3.117503|3.288767|3.240672|4.470542|3.703924|3.615043|0.500000| |17.549350|8.844836|5.494998|6.685951|4.937040|3.284940|2.688703|2.984061|2.966324|3.966459|3.526519|3.708740|0.300770|0.500000| |17.583522|8.787894|6.777577|9.271467|6.278294|3.941872|3.051255|3.656541|3.809643|4.509756|3.700206|3.556396|0.302599|0.300872|0.500000| |8.848322|17.528360|8.998368|8.272290|6.153251|4.591824|3.490639|4.203426|3.950905|6.532169|5.838786|6.226226|0.173020|0.214066|0.210504|0.500000| |8.861409|17.534170|8.975683|8.351306|6.217341|4.434613|3.586141|3.669667|3.327828|6.403554|5.843282|6.545668|0.210697|0.214456|0.173134|0.304972|0.500000| |4.080458|4.407676|6.423069|13.214649|25.996985|9.105056|6.453384|7.257622|7.162658|6.017340|4.297796|3.339332|0.116443|0.092022|0.120202|0.108728|0.105862|0.500000| |2.819426|3.248756|4.355404|6.425020|9.571622|8.833922|17.551998|6.885515|5.208340|5.445247|4.602323|3.389883|0.079213|0.068045|0.078246|0.084257|0.085383|0.184923|0.500000| |2.815927|3.424340|4.506645|5.886207|7.629699|8.752608|17.556676|6.986943|4.782674|6.553237|6.389976|4.330852|0.077002|0.069014|0.076524|0.091445|0.092163|0.135491|0.301928|0.500000| |3.140258|3.777417|5.151715|7.084163|9.696671|8.837800|17.602150|5.534096|4.191943|6.842357|5.914225|4.217736|0.089460|0.075568|0.083342|0.094773|0.103878|0.158691|0.300702|0.300111|0.500000| |3.059879|3.707495|4.832199|6.259268|7.522791|8.689428|7.005590|17.656663|9.218355|6.594638|5.930635|4.186541|0.079678|0.074644|0.087493|0.105813|0.092770|0.144913|0.173371|0.211737|0.142249|0.500000| |3.028335|3.353715|4.088137|5.813223|6.471112|5.417291|4.260116|9.136210|17.716882|4.415795|3.777728|3.061895|0.078178|0.074025|0.092600|0.096673|0.080634|0.143626|0.119433|0.114023|0.097063|0.221447|0.500000| |3.804361|4.083103|5.322038|8.653415|9.736487|6.690969|4.710137|9.044121|17.714803|5.142127|3.963376|3.177072|0.099874|0.088642|0.120276|0.111225|0.094556|0.244874|0.132333|0.114603|0.110089|0.173672|0.289957|0.500000| |3.286588|4.395106|5.473714|6.025801|6.495241|7.011454|6.776235|5.884265|4.257888|9.295874|17.683363|8.681175|0.086024|0.081778|0.086335|0.123420|0.122365|0.110544|0.138132|0.226196|0.173104|0.181985|0.104154|0.103344|0.500000| |3.259713|4.386965|4.451119|4.759103|4.584556|4.075393|3.805705|3.657144|3.043629|5.609366|8.902332|17.582256|0.083480|0.086008|0.082403|0.130231|0.134440|0.080751|0.087130|0.114303|0.106399|0.107240|0.077775|0.077892|0.226598|0.500000| |4.303784|6.371550|5.756334|5.686199|5.065373|4.342575|3.645080|3.983597|3.429539|6.498244|8.784248|17.568665|0.103529|0.113746|0.107322|0.215865|0.189169|0.088918|0.084743|0.103454|0.099538|0.111350|0.086796|0.089276|0.180687|0.302893|0.500000| |4.213019|6.114255|5.775863|5.807554|5.245247|4.349150|3.894925|3.613541|3.060975|6.515279|8.800798|17.561812|0.108738|0.110043|0.100169|0.166711|0.217824|0.089598|0.088812|0.108263|0.114482|0.098874|0.075972|0.081495|0.181131|0.302964|0.302015|0.500000| 496.415212 -2599.726500 956.531175 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