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2.0820 1.9701 2.3709 2.5507 1.8374 1.6801 1.7841 1.7347 6.4527 6.4434 6.4782 6.7503 6.7485 6.8794 6.9372 6.9446 7.0026 7.2582 10.4461 10.4688 10.6010 10.6748 0.2670 4.5150 2.0626 3.6286 0.7140 6.7798 11.4904 111.2038 11.3867 21.2907 19.0126 77.1883 1.4450 20.1276 4.8501 17.6422 36.1070 44.6504 229.9258 6.9514 18.4335 20.8350 5.1974 7.0207 7.9105 28.1218 56.2969 20.7014 30.5234 50.0043 29.4190 103.7121 37.3892 24.8771 124.7734 35.4433 132.8506 186.9534 197.3690 12.0059 124.1772 58.0819 23.7664 26.3546 14.8714 4.9216 43.3732 19.5158 12.9893 40.1121 2.1152 19.2540 96.0905 1.0932 73.6527 31.7139 3.2060 3.5313 1.3889 3.1117 5.1566 59.8063 25.9794 104.7598 46.6582 13.5198 7.4505 84.6257 36.8853 36.5502 26.9957 122.7767 135.8628 47.2152 54.5336 0.2822 0.1882 0.2737 0.0713 0.1363 0.5078 0.3776 2.3120 0.5480 0.3413 1.8676 0.8379 0.2705 1.4002 1.8614 0.7597 1.3981 1.9988 1.6530 0.9509 6.5148 2.3540 1.1511 3.1858 13.1400 0.4771 1.2359 0.8241 3.8312 6.9894 5.7542 5.1463 1.5337 5.1748 3.6368 5.1151 4.2569 4.2189 6.6074 4.1120 0.5531 2.7613 4.3517 5.3400 4.9421 3.8547 6.2832 3.6770 4.7949 0.6683 4.6360 7.1435 3.8841 0.4760 2.1574 1.8825 1.5634 5.8693 17.7004 6.7732 13.3502 64.6243 13.8615 165.4015 86.0309 64.8735 69.0066 51.2285 136.6254 59.9063 62.8946 28.4013 35.7127 79.2801 129.8547 0.7448 0.7192 0.7367 0.7500 0.7463 0.7498 0.6320 0.7469 0.6687 0.1149 0.7427 0.7263 0.5558 0.6757 0.1819 0.4186 0.7418 0.7318 0.6934 0.5842 0.0334 0.5841 0.5194 0.5293 0.1164 0.5019 0.7479 0.7392 0.7491 0.3791 0.4297 0.6689 0.7356 0.4873 0.7190 0.6786 0.7165 0.5747 0.6779 0.7496 0.5169 0.6248 0.7492 0.6354 0.7111 0.7433 0.7500 0.7445 0.7498 0.5585 0.7474 0.7387 0.6779 0.5919 0.7176 0.5488 0.1425 0.6627 0.7252 0.7472 0.7484 0.1691 0.3910 0.1550 0.3741 0.3023 0.2510 0.6479 0.1533 0.4770 0.6682 0.3969 0.1431 0.3112 0.3101 0.8537 0.8367 0.8484 0.8571 0.8547 0.8570 0.7745 0.8551 0.8014 0.2061 0.8523 0.8414 0.7145 0.8065 0.3078 0.5901 0.8517 0.8451 0.8189 0.7375 0.0647 0.7375 0.6837 0.6922 0.2085 0.6683 0.8558 0.8500 0.8565 0.5498 0.6011 0.8016 0.8477 0.6553 0.8366 0.8085 0.8348 0.7299 0.8081 0.8568 0.6816 0.7690 0.8566 0.7771 0.8312 0.8527 0.8571 0.8536 0.8570 0.7167 0.8554 0.8497 0.8080 0.7436 0.8356 0.7087 0.2495 0.7972 0.8407 0.8553 0.8561 0.2892 0.5622 0.2684 0.5445 0.4643 0.4013 0.7864 0.2659 0.6459 0.8011 0.5682 0.2504 0.4747 0.4734

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 6 8 6 1 6 1 6 1 6 1 6 1 8 6 8 8 8 8 1 1 1 1 1 1 1 1 1 12.00000 15.99491 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 15.99491 12.00000 15.99491 15.99491 15.99491 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

1967.07059 2277.12404 3130.23032 0.99970 -0.02236 0.01035 0.02245 0.99971 -0.00818 -0.01016 0.00841 0.99991 1 0.04403 0.03804 0.02767 0.91748 0.79255 0.57655 115.07 141.27 188.27 219.76 248.05 265.76 312.41 337.32 352.34 399.14 406.70 435.21 477.47 540.45 572.77 647.18 677.02 690.44 718.60 767.39 835.86 920.48 1016.26 1131.42 1291.18 1359.95 1391.85 1454.41 1555.22 1585.54 1670.84 1701.70 1730.53 1735.52 1744.75 1766.03 1798.51 1825.47 1859.62 1875.18 1927.21 1941.77 1953.53 1977.55 2018.39 2054.04 2093.74 2139.72 2146.92 2191.71 2204.71 2218.81 2239.09 2254.33 2285.93 2322.79 2345.69 2354.53 2365.36 2393.73 2396.27 4609.36 4614.38 4627.00 4670.81 4674.65 4706.29 4717.98 4733.28 4741.68 4795.86 5866.99 5872.19 5908.27 5928.72 0.245517 0.258403 0.259347 0.207190 -722.105857 -722.092971 -722.092027 -722.144184 1.749354D-04 MUNgauss RevisionA2.1 retrievium 01-Apr-2021 DUDE CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)CO)O)O)O C02042990 RHF 6-31G(d) (6D,10F) C1 194.079038 |X|Y|Z| 31.680665 29.262304 19.271750

26.142151 6 6 8 5 1

|36.858105| |13.520587|73.516695| |8.065306|24.387068|36.858105| |7.331934|16.666664|17.526293|0.500000| |5.192921|14.383160|12.446558|0.244609|36.858105| |4.947420|13.474032|8.863013|0.206634|17.562454|0.500000| |4.442876|11.379718|7.550468|0.152919|12.427312|0.246220|36.858105| |3.579149|8.529968|5.541431|0.124527|8.920380|0.209104|17.619444|0.500000| |4.211797|9.652738|6.600058|0.138166|7.532091|0.153060|12.392586|0.247401|36.858105| |3.698387|8.073691|4.979260|0.109588|5.538017|0.124861|8.945823|0.210844|17.600473|0.500000| |5.496753|11.866958|8.030629|0.162289|6.598193|0.138240|7.590649|0.154287|12.485340|0.247620|36.858105| |6.317985|13.301610|7.223607|0.146865|5.840116|0.132351|6.867413|0.140065|8.893625|0.219873|17.570718|0.500000| |6.725656|14.699884|13.795275|0.268720|7.908700|0.159201|6.693798|0.140138|7.887363|0.158681|13.417507|0.257806|73.516695| |4.287912|8.112870|5.225790|0.122456|4.456479|0.100329|4.912675|0.113712|7.505353|0.186795|12.597598|0.250495|14.363140|36.858105| |4.626608|7.861602|4.682038|0.114793|3.759523|0.088651|3.916223|0.091686|5.111955|0.132575|8.074832|0.214201|11.927496|13.563166|73.516695| |3.444967|7.450810|5.324866|0.123793|6.183532|0.129730|7.821478|0.205718|13.604706|0.264666|7.861946|0.158673|11.477096|6.625123|7.995877|73.516695| |4.652602|11.875150|6.205864|0.129777|7.877091|0.205797|13.605359|0.263823|7.865991|0.207880|6.278147|0.191629|9.537667|4.291174|6.529669|9.322454|73.516695| |4.014970|9.456012|7.930124|0.203739|13.531750|0.256762|8.060151|0.211778|6.432035|0.133964|5.437724|0.126048|11.734887|4.140588|6.099404|11.962231|9.425141|73.516695| |17.637084|16.863783|5.852887|0.148614|4.371684|0.121404|3.953905|0.090782|3.683115|0.093625|4.537299|0.150200|8.914918|3.670020|7.078730|5.364666|7.851827|6.084459|0.500000| |17.617246|16.413577|7.143868|0.176928|4.680742|0.117765|4.244548|0.095134|4.380638|0.107730|6.273416|0.205029|13.178657|5.140113|10.738204|6.377110|7.709977|6.728002|0.298898|0.500000| |17.540184|16.473918|7.212465|0.219865|4.760678|0.128944|3.868952|0.089638|3.651161|0.088642|4.564020|0.134854|10.514627|3.757278|7.191100|5.593429|6.906239|6.932839|0.299740|0.299343|0.500000| |3.621654|6.906632|4.259836|0.100684|3.914971|0.090493|4.601498|0.110643|7.130608|0.207826|8.937952|0.209349|10.286780|17.519701|16.452186|11.363416|7.369335|6.510538|0.089838|0.116616|0.088293|0.500000| |3.817218|7.237240|4.937728|0.121824|4.314922|0.096625|4.525498|0.108839|6.636746|0.158062|8.939613|0.176272|13.476326|17.591704|16.405363|12.605451|6.718976|7.684829|0.090253|0.122939|0.097272|0.300862|0.500000| |3.852313|6.498542|3.893193|0.099107|3.236771|0.077546|3.347959|0.080868|4.280316|0.113317|5.974522|0.155907|9.399557|9.827198|35.787011|7.122473|5.567514|5.430789|0.094201|0.134264|0.097157|0.221856|0.233749|0.500000| |3.531483|7.714085|5.903661|0.141736|7.105544|0.143737|7.552235|0.200220|9.857943|0.189874|7.020472|0.143413|12.290878|5.791344|7.450612|35.654309|8.746387|16.269526|0.084567|0.100331|0.091802|0.145110|0.181111|0.104407|0.500000| |5.891783|16.300745|7.169532|0.145141|7.757399|0.208287|9.810601|0.190233|6.819318|0.173690|6.543781|0.218536|10.414433|4.376568|6.963717|8.288256|35.676963|8.903762|0.156823|0.146854|0.129476|0.113665|0.105258|0.091278|0.124553|0.500000| |3.943044|8.912045|7.307543|0.220784|9.749248|0.228157|5.931008|0.156385|4.981574|0.109182|4.605048|0.109994|10.462450|3.677819|5.647748|9.244214|7.829251|35.741152|0.093051|0.101706|0.111192|0.089780|0.107830|0.079578|0.187060|0.120167|0.500000| 721.263524 -3659.538955 1328.129079 -91.091591 -1701.237944 978.886577 -722.351368 2.001508 3CD2000000000002 41EA831377800000 418050A9849D89D9 4091D00000000000 C028000000000000 40E9E87FFFFFFFFF