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0.8183 0.8446 0.7336 0.6381 0.8469 0.5728 0.7215 0.8559 0.2043 0.2358 0.1781 0.6167 0.3515 0.8076 0.5477 0.8234 0.4056 0.8350 0.5415 0.3191 0.8369 0.6946 0.7789 0.5334 0.8542 0.8440 0.8059 0.7348 0.7169 0.7200 0.4962 0.4098 0.8570 0.7973 0.7429 0.3054 0.8385 0.3636 0.7604 0.6808 0.8249 0.8452 0.5053 0.5505 0.6907 0.7289 0.3688 0.7726 0.3822 0.7392 0.4657 0.7468 0.5428 0.8533 0.3605 0.4353 0.3809 0.1852 0.1086 0.7264 0.5708 0.8557 0.2140 0.3732 0.6143 0.7217 0.2203 0.8548 0.8275 0.2533 0.7596 0.4208 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 6 6 6 6 6 7 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1.00783 1.00783 1.00783 1505.02277 2083.60718 2921.22856 0.99999 -0.00085 -0.00477 0.00075 0.99981 -0.01926 0.00478 0.01926 0.99980 1 0.05755 0.04157 0.02965 1.19915 0.86616 0.61780 91.76 124.53 147.76 208.29 218.81 297.97 337.59 388.23 456.10 496.17 522.96 531.86 619.38 648.85 676.71 745.80 827.25 909.15 983.56 1030.50 1080.77 1163.56 1218.91 1239.22 1358.16 1379.11 1451.99 1491.36 1498.61 1514.55 1526.01 1562.39 1585.15 1617.37 1646.10 1665.15 1673.25 1692.45 1730.73 1836.64 1842.77 1882.31 1905.19 1959.98 2014.12 2048.83 2077.48 2096.37 2116.46 2211.04 2258.77 2258.97 2287.85 2296.09 2345.27 2355.00 2380.85 2393.12 2400.27 2638.08 2680.55 2729.43 4518.33 4599.13 4621.14 4641.25 4668.96 4694.89 4785.08 4786.82 4802.07 4815.76 4817.89 4894.10 4919.32 5363.13 5485.82 5508.38 0.264897 0.276668 0.277612 0.227488 -496.527601 -496.515830 -496.514886 -496.565010 1.681167D-04 MUNgauss RevisionA2.1 retrievium 14-Jun-2022 GDB_13 Smiles: CC1(C=C)C2C(=C)CNC12CN RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 27.160722 32.610585 16.432906 24.415826 6 6 7 5 1 |36.858105| |12.572919|36.858105| |7.493997|12.735659|36.858105| |6.444342|7.561093|14.416757|36.858105| |7.187045|12.422516|7.522587|5.054210|36.858105| |6.176629|7.247763|4.891678|3.796258|12.728147|36.858105| |4.944801|5.256513|4.015552|3.301641|7.565982|14.453423|36.858105| |5.497143|5.990568|4.145924|3.343445|7.872081|12.541864|7.517051|36.858105| |6.620640|7.656780|4.976190|3.926956|8.078845|8.126122|5.282763|13.069083|53.358707| |7.249197|12.524886|7.392446|5.089231|12.782174|7.950689|5.182391|8.033071|17.910718|36.858105| |4.853768|7.116621|6.214941|4.568651|7.172454|5.157037|3.850441|5.424551|10.376880|12.604197|36.858105| |4.415922|5.578128|5.091626|4.202006|4.954552|4.006482|3.142604|4.480774|8.843282|7.838816|13.089289|53.358707| |17.548322|8.860207|6.729994|6.574728|5.415388|4.701917|3.884900|4.565995|7.882873|6.141305|4.589789|6.205595|0.500000| |17.677274|8.813004|5.486696|4.736501|6.784356|7.037920|5.551379|6.767285|10.458403|6.870357|4.535831|5.667060|0.303680|0.500000| |17.552100|8.870236|6.842970|6.488530|6.110315|5.457126|4.845472|4.546409|6.737970|5.451364|3.980856|4.903393|0.300714|0.301337|0.500000| |5.444245|8.687700|17.677699|9.278789|7.172960|4.605515|3.840931|3.883883|6.133871|6.768438|6.548003|6.809009|0.136954|0.122316|0.141572|0.500000| |7.130229|6.759778|9.031007|17.732228|4.497898|3.608043|3.180144|3.249353|5.186985|4.601362|4.000074|5.249226|0.224115|0.141848|0.208311|0.174250|0.500000| |4.729220|5.464562|9.131865|17.712415|4.155584|3.220856|2.876741|2.863610|4.469999|4.148050|3.989971|5.064167|0.134416|0.103884|0.134619|0.223772|0.289814|0.500000| |5.432834|8.522221|7.198375|4.879448|17.695927|8.607420|6.588198|5.787659|7.815213|8.455536|6.485075|6.035062|0.121592|0.138919|0.139748|0.223918|0.115637|0.117126|0.500000| |4.601639|4.957283|4.062732|3.381015|6.822813|9.102846|17.709241|5.427296|5.882807|4.559017|3.536087|3.933719|0.101279|0.134109|0.133155|0.109684|0.089471|0.082901|0.185886|0.500000| |4.163226|4.192242|3.309837|2.820954|5.453895|9.092637|17.697087|6.794771|6.320899|4.256292|3.315359|3.824376|0.094796|0.133888|0.113467|0.088020|0.076800|0.069259|0.134921|0.288906|0.500000| |4.237301|4.768586|3.597250|2.936022|6.373129|8.885131|6.409898|17.443012|12.173316|6.526479|5.161419|5.770822|0.102112|0.135633|0.101368|0.097612|0.078221|0.071719|0.145991|0.134402|0.170824|0.500000| |5.135395|4.957437|3.577370|3.021945|5.773612|8.750685|6.777067|17.568227|12.304499|5.838219|4.264923|5.169067|0.121454|0.188367|0.121153|0.091649|0.083952|0.072330|0.125310|0.137320|0.193502|0.301296|0.500000| |5.140600|5.796047|4.254817|3.484622|5.949128|5.899703|4.255977|9.120545|25.990164|9.331947|7.598093|10.071993|0.135230|0.159152|0.111790|0.110276|0.094023|0.083138|0.130528|0.099499|0.108395|0.222653|0.201992|0.500000| |4.476188|6.717103|7.065952|5.051121|6.687409|4.595506|3.606428|4.426022|7.580847|8.871565|17.525134|12.138797|0.117479|0.111673|0.106870|0.239619|0.116061|0.126782|0.191068|0.095885|0.085473|0.117843|0.099817|0.148317|0.500000| |4.028107|5.443439|4.747971|3.671385|6.274207|5.017657|3.810587|5.519729|9.480273|8.990264|17.532305|12.556655|0.104617|0.109592|0.094694|0.142084|0.091156|0.091728|0.164983|0.095952|0.092921|0.160467|0.118887|0.207127|0.303319|0.500000| |4.817026|5.925840|5.719774|4.916652|4.730839|3.775351|3.012459|4.066517|7.894820|7.124353|9.367764|25.866091|0.146117|0.120729|0.108409|0.148221|0.126369|0.119101|0.117308|0.078081|0.074602|0.103425|0.098516|0.170404|0.217375|0.181978|0.500000| |3.605304|4.419742|4.293075|3.681574|4.098149|3.403119|2.763588|3.746612|6.754053|5.751451|9.338983|25.886098|0.103405|0.094910|0.084933|0.122196|0.093481|0.094364|0.106885|0.071528|0.069499|0.102175|0.089975|0.157109|0.216636|0.224927|0.327764|0.500000| 496.409157 -2629.991053 972.060421 -70.992071 -1232.513546 735.721044 -496.792502 2.000772 4037FFFFFFFFFFF6 41914582EFFFFFFE 4128905F33333330 4094800000000000 4010000000000000 40E6103FFFFFFFFF