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1477.29832 1828.80021 3000.62513 0.99947 0.03242 0.00187 -0.03241 0.99946 -0.00451 -0.00202 0.00445 0.99999 1 0.05863 0.04736 0.02887 1.22165 0.98684 0.60146 117.70 169.12 276.47 298.69 333.36 351.44 459.41 499.95 536.32 629.55 649.15 682.05 797.66 809.02 827.70 926.38 1009.65 1024.14 1127.65 1146.81 1167.62 1205.64 1235.29 1348.05 1423.32 1485.85 1578.01 1596.22 1624.04 1647.18 1673.60 1863.73 1908.58 1943.11 1971.77 2025.20 2116.38 2150.53 2206.16 2226.40 2366.33 2593.03 2601.85 3468.09 3489.82 3612.89 4661.15 4707.85 4754.20 4830.95 4841.64 4882.09 4883.07 5270.48 0.164725 0.174607 0.175551 0.129703 -458.636143 -458.626261 -458.625317 -458.671165 1.537749D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: C#CC1CC=CC#CC#CC=C1 RHF 6-31G(d) (6D,10F) C1 152.062600 |X|Y|Z| 30.633968 27.856869 12.041807

21.740811 10 6 10

|36.858105| |16.046189|36.858105| |7.150768|12.898615|36.858105| |5.408010|7.635180|12.223653|36.858105| |4.804497|6.030754|7.336390|12.497529|36.858105| |3.823422|4.601815|5.614753|7.504849|14.289347|36.858105| |3.432003|4.202567|5.559238|6.619682|8.036515|13.232647|36.858105| |3.245900|4.003832|5.516544|5.906223|5.881200|7.374606|15.941632|36.858105| |3.287021|4.108535|5.896853|5.561548|4.780225|5.143585|7.665272|13.684728|36.858105| |3.520493|4.468356|6.602038|5.596922|4.373968|4.315424|5.564291|7.646099|15.945361|36.858105| |4.005114|5.153337|7.493149|5.653674|4.096268|3.743740|4.314066|5.131914|7.380424|13.235650|36.858105| |5.446466|7.725933|12.424166|7.359890|4.831958|4.082046|4.357440|4.753493|5.874462|8.021129|14.300365|36.858105| |18.023933|8.488901|5.119624|4.228009|3.953945|3.265509|2.929026|2.769749|2.787564|2.956173|3.317628|4.250035|0.500000| |6.018071|9.178774|17.605320|8.864985|7.026492|6.155649|6.602138|6.719231|7.064189|7.321871|7.047520|8.965905|0.126638|0.500000| |5.488251|7.175964|8.799196|17.568223|8.911453|5.680252|4.903657|4.471288|4.347582|4.535402|4.913965|6.509539|0.121704|0.174707|0.500000| |4.234719|5.604590|8.842693|17.625168|8.921561|6.975613|7.238600|6.996078|6.745346|6.655758|6.239539|7.098409|0.096040|0.206911|0.303469|0.500000| |4.935228|5.700635|5.902198|8.547530|17.695687|9.209534|5.688427|4.436241|3.772932|3.555733|3.461658|4.119747|0.116570|0.152204|0.220649|0.175836|0.500000| |3.403302|3.884608|4.377929|5.418325|9.051289|17.742268|8.684312|5.627511|4.117764|3.513549|3.102258|3.345062|0.083488|0.132177|0.125543|0.140440|0.220549|0.500000| |3.471911|4.212307|5.413969|4.402475|3.356328|3.103875|3.514507|4.113011|5.629753|8.686195|17.741075|9.073792|0.082564|0.141442|0.112743|0.133821|0.081380|0.073544|0.500000| |5.654631|7.321154|8.533971|5.907003|4.119171|3.452264|3.545568|3.756765|4.431667|5.677053|9.186026|17.705722|0.125372|0.176296|0.163959|0.153476|0.103022|0.081160|0.220351|0.500000| 458.383362 -2217.625630 790.648400 -65.024653 -1033.618521 574.817657 -458.800864 2.000911 3CF4000000000004 41B22CBBDEFFFFFF 414D145FCB333332 409D0C0000000003 BFF0000000000000 4185925900000000