Version2.4 2021-05-09T22:38:58Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 23-Dec-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc2c(cc1CNC(=O)Nc3cc(ccc3F)F)OCCCO2 C67251028 RHF 6-31G(d) (6D,7F) c1cc2c(cc1CNC(=O)Nc3cc(ccc3F)F)OCCCO2 C01[X(C17H16F2N2O3)] 114 C1 392 O=C(Nc1cc(F)ccc1F)NCc1ccc2c(c1)OCCCO2 O=C(Nc1cc(F)ccc1F)NCc1ccc2c(c1)OCCCO2 Fc1ccc(F)c(NC(=O)NCc2ccc3OCCCOc3c2)c1 InChIKey=RSFJMTNEROKPCN-UHFFFAOYSA-N InChI=1S/C17H16F2N2O3/c18-12-3-4-13(19)14(9-12)21-17(22)20-10-11-2-5-15-16(8-11)24-7-1-6-23-15/h2-5,8-9H,1,6-7,10H2,(H2,20,21,22) InChI=1/C17H16F2N2O3/c18-12-3-4-13(19)14(9-12)21-17(22)20-10-11-2-5-15-16(8-11)24-7-1-6-23-15/h2-5,8-9H,1,6-7,10H2,(H2,20,21,22)/f/h20-21H c1cc2c(cc1CNC(=O)Nc3cc(ccc3F)F)OCCCO2 C01[X(C17H16F2N2O3)] 114 C01 392 O=C(Nc1cc(F)ccc1F)NCc1ccc2c(c1)OCCCO2 O=C(N[C]1[CH][C]([CH][CH][C]1F)F)NC[C]1[CH][CH][C]2[C]([CH]1)OCCCO2 F[C]1[CH][CH][C](F)[C]([CH]1)NC(=O)NC[C]2[CH][CH][C]3OCCCO[C]3[CH]2 InChIKey=RSFJMTNEROKPCN-UHFFFAOYSA-N InChI=1S/C17H16F2N2O3/c18-12-3-4-13(19)14(9-12)21-17(22)20-10-11-2-5-15-16(8-11)24-7-1-6-23-15/h2-5,8-9H,1,6-7,10H2,(H2,20,21,22) InChI=1/C17H16F2N2O3/c18-12-3-4-13(19)14(9-12)21-17(22)20-10-11-2-5-15-16(8-11)24-7-1-6-23-15/h2-5,8-9H,1,6-7,10H2,(H2,20,21,22)/f/h20-21H 1924.0603941884 -1185.4434259 1-A 14265.3807 87 305 392 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.32484 -26.30736 -20.58398 -20.58375 -20.52863 -15.61151 -15.59098 -11.38886 -11.32690 -11.32561 -11.30677 -11.29540 -11.29408 -11.29138 -11.29137 -11.27109 -11.25559 -11.24605 -11.24132 -11.23874 -11.23707 -11.23637 -11.23512 -11.23433 -1.63858 -1.62557 -1.42752 -1.41725 -1.39979 -1.27769 -1.23874 -1.16789 -1.15925 -1.08174 -1.04668 -1.03463 -1.02645 -1.01294 -0.95822 -0.93127 -0.89008 -0.85843 -0.85127 -0.82527 -0.81422 -0.80030 -0.78342 -0.75744 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334.11290 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 10.5541 13.7476 25.5911 46.8111 61.6411 78.5918 121.3862 138.8560 150.3044 177.9875 194.4093 227.0569 246.0207 271.9466 285.6440 310.0625 319.2828 363.5671 377.0694 396.3440 409.4278 423.5942 438.2622 477.6776 494.4397 506.0490 514.3067 518.2922 557.7302 575.6504 585.6073 614.1705 655.1008 680.6869 683.0756 724.7711 769.7894 778.1006 792.8383 805.3733 832.4465 847.3368 869.8375 905.6419 910.2411 920.1930 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1.4616 1.4270 1.3783 3.0264 1.5078 2.3665 1.3217 2.1684 3.0349 1.5088 2.0576 3.9078 2.8959 2.4879 2.8954 2.7114 2.5456 2.7435 3.2262 2.1830 2.6278 2.6852 2.0300 1.8507 1.6644 1.2460 1.4286 1.4884 1.4211 1.9014 1.4457 3.5242 1.7324 1.4761 1.4501 1.5188 1.3535 2.7908 5.4549 1.1148 1.1173 1.9801 1.1821 1.0923 2.2997 2.3635 2.4861 6.8810 6.1775 4.7968 7.1509 7.8379 1.0685 1.0699 1.0695 1.0710 1.0981 1.0969 1.0993 1.0961 1.0905 1.0926 1.0953 1.0913 1.0970 1.0936 1.0783 1.0776 0.0005 0.0006 0.0022 0.0062 0.0207 0.0214 0.0453 0.0402 0.0635 0.1906 0.1015 0.1946 0.1131 0.2158 0.2006 0.2274 0.4295 0.2791 0.2067 0.2839 0.2370 0.7550 0.3634 0.6683 1.3377 0.4762 0.6149 0.5629 0.6822 0.2857 0.4309 0.6749 1.2728 1.3858 1.2143 1.2015 1.7492 2.1116 2.6114 1.9169 1.6230 3.9169 2.0907 1.4784 2.3795 0.7173 0.7661 0.8384 0.8199 1.8141 0.9265 1.5302 0.8657 1.4498 2.0458 1.0352 1.4224 3.0665 2.4061 2.0883 2.4605 2.3162 2.2239 2.5612 3.0630 2.0877 2.5984 2.6780 2.0992 1.9556 1.8042 1.3662 1.5968 1.7098 1.6678 2.2812 1.7438 4.4361 2.1816 2.0270 2.0189 2.1719 1.9610 4.1810 8.2685 1.7092 1.7983 3.1981 1.9184 1.7881 3.8748 4.0282 4.4249 12.8372 12.0711 9.3828 14.0667 17.6970 6.4445 6.4563 6.4968 6.5606 6.8875 7.0088 7.0373 7.0542 7.2739 7.3752 7.4279 7.4264 7.5388 7.7728 9.4562 9.6080 0.0794 0.2685 0.0303 0.9428 9.7629 1.3803 9.6805 0.3312 1.3095 2.4040 2.4361 9.0703 2.2641 1.0817 0.2995 0.8611 14.8747 20.0830 17.8487 11.3805 21.4360 0.7805 25.6362 7.5934 0.0346 7.1655 7.5029 4.0808 17.8714 156.8968 29.9448 9.8990 10.1451 1.6892 4.9967 5.4129 1.2021 5.4782 47.8123 8.2211 2.0818 35.7536 8.4074 8.9761 10.2260 48.5969 37.2864 7.1487 48.5223 1.3556 13.3547 15.9594 6.3840 15.6800 48.0162 2.7644 2.5238 0.4941 4.2611 24.2148 150.4724 7.1233 6.6921 26.8606 24.7666 15.0545 20.8283 51.6589 88.4015 25.0674 242.7355 1.8190 274.4837 41.0169 18.6996 204.3381 14.9007 99.4548 162.2443 21.3715 11.0188 1.9056 78.8009 37.9332 107.3037 8.3461 5.3346 241.6767 17.8707 31.0309 461.8684 149.8913 857.6989 14.6388 2.4746 81.4516 127.8630 324.1047 31.0316 21.8913 65.9285 40.0754 40.7056 49.5622 71.5208 8.5514 13.7795 5.3505 9.9203 3.3026 2.1910 13.9326 19.5529 59.3007 1.7795 4.9585 1.8368 2.2814 0.4361 0.3458 0.9534 2.5705 1.6047 0.5255 1.3876 0.4011 1.2386 1.6751 0.4523 2.4464 0.5850 0.7398 1.1672 0.4479 1.4074 3.9888 0.1694 2.2790 2.6062 0.5502 3.8158 1.1798 0.5891 1.6340 2.0981 1.2834 4.3516 2.9193 1.2237 1.5530 0.7347 1.6462 3.9076 27.0079 3.4079 0.2521 8.6375 1.6550 10.5121 1.2254 2.3628 1.6060 1.5498 4.4510 1.4331 3.6305 0.6971 1.8874 12.3650 1.6934 4.4073 19.8485 8.1772 4.2578 11.1358 10.9010 2.3958 4.8439 2.1232 2.5573 2.1994 1.9328 1.5301 1.4248 4.0424 4.2601 6.9235 1.1946 2.4236 11.9751 6.6843 56.6847 24.6128 3.0129 5.1947 1.8128 2.9983 2.4247 10.8437 15.0538 12.0909 13.6323 8.0196 13.3302 10.9879 5.5022 6.1663 10.2264 40.5817 2.3489 102.9261 21.5285 49.7434 19.1643 201.1901 72.0469 76.7101 120.5088 157.9904 59.8877 67.5075 46.0973 154.3685 69.2655 168.7362 42.8628 23.9807 52.0743 0.7500 0.7500 0.7302 0.7498 0.7493 0.2681 0.7479 0.6440 0.7493 0.7402 0.2562 0.2547 0.6673 0.7488 0.7052 0.5023 0.7392 0.7496 0.1975 0.5967 0.6873 0.7500 0.6591 0.7436 0.2631 0.6660 0.3420 0.7142 0.4684 0.1913 0.6752 0.7088 0.5316 0.4890 0.5700 0.7145 0.7255 0.5465 0.4965 0.0895 0.1859 0.7468 0.1286 0.1765 0.0620 0.7144 0.5513 0.2713 0.6915 0.2741 0.6556 0.6328 0.7444 0.7433 0.2259 0.3380 0.1701 0.1908 0.7437 0.1931 0.6692 0.5732 0.5364 0.1843 0.6169 0.1675 0.3805 0.1871 0.1915 0.4676 0.7051 0.7490 0.6115 0.4768 0.5174 0.0941 0.7316 0.1710 0.6963 0.6661 0.6534 0.7233 0.4773 0.5736 0.3366 0.7247 0.7448 0.2510 0.7321 0.7038 0.4074 0.7435 0.4447 0.5427 0.5946 0.6464 0.4932 0.2441 0.7338 0.7485 0.0837 0.0980 0.7108 0.7369 0.1574 0.3555 0.4988 0.2887 0.2164 0.6383 0.1909 0.2600 0.2181 0.1376 0.8571 0.8571 0.8440 0.8570 0.8567 0.4229 0.8558 0.7835 0.8567 0.8507 0.4079 0.4061 0.8005 0.8563 0.8271 0.6687 0.8500 0.8569 0.3299 0.7474 0.8147 0.8571 0.7945 0.8529 0.4166 0.7995 0.5097 0.8333 0.6380 0.3211 0.8061 0.8296 0.6942 0.6568 0.7261 0.8335 0.8409 0.7068 0.6635 0.1643 0.3135 0.8551 0.2279 0.3000 0.1167 0.8334 0.7108 0.4268 0.8176 0.4303 0.7920 0.7751 0.8535 0.8528 0.3686 0.5052 0.2908 0.3204 0.8530 0.3237 0.8018 0.7287 0.6983 0.3113 0.7631 0.2869 0.5512 0.3152 0.3214 0.6372 0.8271 0.8565 0.7589 0.6457 0.6820 0.1721 0.8450 0.2921 0.8210 0.7996 0.7904 0.8394 0.6462 0.7290 0.5036 0.8404 0.8538 0.4012 0.8453 0.8262 0.5790 0.8529 0.6156 0.7036 0.7458 0.7853 0.6606 0.3924 0.8464 0.8561 0.1545 0.1785 0.8309 0.8485 0.2720 0.5245 0.6656 0.4480 0.3558 0.7792 0.3206 0.4127 0.3581 0.2420 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 29 30 31 32 33 34 35 36 37 38 39 40 6 6 6 6 6 6 6 7 6 8 7 6 6 6 6 6 6 9 9 8 6 6 6 8 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 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 15.99491 12.00000 12.00000 12.00000 15.99491 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 2989.7856 24285.1535 25864.9739 0.99999 -0.00495 -0.00000 0.00495 0.99953 -0.03031 0.00015 0.03031 0.99954 1 0.02897 0.00357 0.00335 0.60364 0.07431 0.06978 15.18 19.78 36.82 67.35 88.69 113.08 174.65 199.78 216.25 256.08 279.71 326.68 353.97 391.27 410.98 446.11 459.38 523.09 542.52 570.25 589.08 609.46 630.56 687.27 711.39 728.09 739.97 745.71 802.45 828.23 842.56 883.65 942.54 979.36 982.79 1042.78 1107.56 1119.51 1140.72 1158.75 1197.70 1219.13 1251.50 1303.02 1309.63 1323.95 1357.10 1436.78 1445.65 1451.22 1469.39 1507.28 1516.99 1532.67 1538.95 1552.63 1558.51 1660.45 1708.57 1717.30 1727.94 1732.43 1751.96 1811.09 1826.39 1833.05 1863.93 1871.90 1906.11 1926.83 1951.54 1962.75 1981.69 2008.98 2030.60 2053.09 2058.62 2102.99 2103.46 2196.58 2211.72 2241.47 2256.23 2294.27 2307.76 2320.97 2378.04 2382.14 2387.90 2398.23 2433.08 2447.09 2500.67 2560.22 2620.21 2621.56 2628.96 2816.55 4603.42 4604.53 4619.85 4639.32 4694.47 4738.14 4742.60 4755.27 4841.11 4870.06 4881.37 4889.72 4913.69 4997.27 5550.72 5597.02 0.336110 0.355427 0.356371 0.284100 -1185.107316 -1185.087999 -1185.087055 -1185.159326 2.423981D-04 MUNgauss RevisionA2.1 retrievium 09-May-2021 DUDE c1cc2c(cc1CNC(=O)Nc3cc(ccc3F)F)OCCCO2 C67251028 RHF 6-31G(d) (6D,10F) C1 334.112899 |X|Y|Z| 111.493750 36.639800 22.181311 44.915573 21 6 7 8 17 2 2 |36.858105| |13.735174|36.858105| |7.920345|13.794141|36.858105| |6.875149|7.952194|13.651737|36.858105| |7.981457|6.915372|7.934901|13.794044|36.858105| |13.755685|7.915452|6.816640|7.884487|13.692459|36.858105| |7.549701|5.013868|4.423147|5.015311|7.560155|12.596331|36.858105| |5.440472|4.083737|3.800892|4.399489|6.268068|7.808111|13.090092|53.358707| |3.993183|3.178732|2.999840|3.405411|4.472204|5.130506|7.804693|19.016183|36.858105| |3.626035|2.910784|2.737317|3.069840|3.945767|4.524759|6.904804|11.505376|15.874872|73.516695| |3.329866|2.781353|2.672250|3.004319|3.734328|4.043713|5.230280|11.348580|13.858140|14.892472|53.358707| |2.689391|2.312673|2.237409|2.479023|2.961110|3.139685|3.882637|7.139534|7.667604|11.694204|18.577739|36.858105| |2.449282|2.111786|2.034008|2.233475|2.644066|2.821265|3.516906|5.922613|6.262937|11.760428|10.474169|13.720980|36.858105| |2.082499|1.834547|1.778419|1.934130|2.230919|2.344496|2.802449|4.520443|4.316248|8.015244|7.006070|8.000153|13.795022|36.858105| |1.929404|1.725414|1.685183|1.826977|2.074183|2.149908|2.492175|4.033925|3.659263|6.424411|6.177135|6.788654|7.846444|13.858961|36.858105| |2.041367|1.830579|1.796143|1.954993|2.218170|2.282500|2.614644|4.366180|3.892465|6.422186|7.089942|7.852899|6.840070|8.057078|13.733133|36.858105| |2.383642|2.106003|2.061049|2.266652|2.624475|2.716469|3.168010|5.602350|5.166178|7.949304|10.930729|13.693190|8.004841|7.061106|8.008503|13.913287|36.858105| |2.475912|2.213879|2.185045|2.405743|2.754284|2.808447|3.157623|5.659431|4.765172|6.971158|9.826066|8.148399|5.299138|4.714149|5.283485|8.130277|14.182457|97.533100| |1.918142|1.698314|1.643430|1.774841|2.029619|2.136092|2.536900|3.917149|3.622533|7.065339|5.409286|5.316773|8.209971|14.331055|8.189687|5.324852|4.730414|7.981488|97.533100| |4.615784|5.218462|7.915945|14.029896|8.098172|5.236780|3.911930|4.959459|2.983995|4.840165|3.694836|2.298466|2.080354|1.828186|1.743465|1.866590|2.138367|5.122197|3.785953|73.516695| |3.822164|4.403662|6.292793|8.036717|5.567770|4.111710|3.238450|4.312302|2.655087|4.266655|3.413968|2.154602|1.934279|1.722593|1.669234|1.805269|2.054840|5.014317|3.554383|24.020416|36.858105| |3.516965|4.317552|6.131934|6.129977|4.317984|3.506997|2.786328|3.636453|2.273464|3.707338|2.929995|1.877879|1.706486|1.535741|1.491852|1.602718|1.800485|4.368718|3.197321|13.894645|12.531271|36.858105| |4.119591|5.562955|8.037592|6.290468|4.401217|3.805911|2.935839|3.752358|2.311434|3.761242|2.954822|1.880303|1.709037|1.532195|1.483240|1.591480|1.793016|4.345569|3.192046|11.170165|7.488718|12.531330|36.858105| |5.246288|8.087668|14.033058|7.910735|5.212051|4.589510|3.364085|4.087211|2.478672|4.074760|3.082425|1.944870|1.782660|1.584605|1.515344|1.611701|1.821694|4.352185|3.316586|11.958160|6.283172|7.815829|13.510226|73.516695| |17.710836|8.936345|5.648142|4.952710|5.657065|8.912049|6.979535|6.932620|3.910414|6.439187|4.437545|2.665256|2.456962|2.091923|1.928578|2.025482|2.351525|5.434737|4.360033|6.509573|3.156038|2.972767|3.467067|7.550727|0.500000| |8.868492|17.732434|9.012856|5.667859|4.975356|5.627841|4.079722|4.665667|2.774995|4.577520|3.365334|2.097076|1.931827|1.698049|1.604437|1.695956|1.928786|4.553672|3.559829|7.501745|3.776663|3.935494|5.285210|13.264403|0.214361|0.500000| |5.653896|4.974905|5.663818|9.022389|17.724221|8.866084|6.976716|8.819087|4.828815|7.560458|5.496027|3.196969|2.842959|2.384244|2.210583|2.366545|2.815517|6.611375|4.854318|13.312410|5.300153|3.941717|3.778951|7.501441|0.123943|0.107923|0.500000| |7.315696|4.777421|3.976510|4.182599|5.592329|8.898237|17.552453|12.327755|6.748533|11.454895|6.455149|3.668707|3.414404|2.745376|2.428024|2.516384|3.002761|6.649846|5.664142|5.902178|2.828254|2.520735|2.711103|5.538834|0.224298|0.113277|0.140255|0.500000| |5.862918|4.296987|3.977225|4.627564|6.790987|8.869362|17.636890|12.608442|7.281370|13.351727|6.586843|3.768016|3.555233|2.835986|2.482740|2.553815|3.042868|6.655258|5.872916|6.739262|3.082547|2.644080|2.718334|5.536925|0.150895|0.099207|0.192989|0.303860|0.500000| |5.536185|4.259249|3.954262|4.486421|6.076132|7.345638|9.106363|26.042425|9.371385|10.915372|10.648843|4.982935|3.973072|3.126583|2.882225|3.208956|4.159735|10.039716|6.040820|6.563671|3.317897|2.801010|2.926021|5.559043|0.143081|0.099621|0.166078|0.203223|0.181365|0.500000| |3.396248|2.883508|2.802142|3.163096|3.882997|4.098194|4.939847|10.788720|9.359439|10.832076|26.087306|9.428369|5.751992|4.329189|4.101690|4.981692|7.758974|19.668573|7.668558|5.097280|2.699092|2.295833|2.311542|4.223350|0.090883|0.070985|0.116063|0.122357|0.122662|0.243597|0.500000| |2.571490|2.189214|2.092247|2.295897|2.747952|2.979564|3.836629|6.220006|6.772640|15.069054|9.388927|8.878152|17.835189|8.948020|5.629466|4.944465|5.665377|9.574650|16.807042|3.770254|1.942585|1.717629|1.726417|3.241149|0.072129|0.055510|0.081903|0.104776|0.110927|0.111015|0.141969|0.500000| |1.741284|1.572743|1.539520|1.658747|1.859786|1.918805|2.190500|3.458856|3.042510|5.406809|4.919901|4.911714|5.619002|8.949513|17.759524|8.838342|5.663466|9.540246|16.701817|2.832265|1.532869|1.380687|1.370957|2.483227|0.048422|0.040890|0.054807|0.059603|0.060849|0.068901|0.092851|0.124406|0.500000| |1.896606|1.723922|1.700933|1.841796|2.057054|2.096581|2.345132|3.853919|3.290219|5.402046|5.783501|5.630210|4.937742|5.680359|8.847477|17.744616|9.022516|16.720224|9.587009|3.152296|1.737196|1.550557|1.535869|2.739499|0.052150|0.044611|0.060656|0.062725|0.063329|0.080041|0.118618|0.107424|0.210368|0.500000| |3.943012|4.426329|5.964063|7.440868|5.662116|4.274880|3.388786|4.682580|2.847733|4.473090|3.725864|2.324535|2.050121|1.818855|1.773756|1.943270|2.235584|5.561660|3.713894|16.525755|17.518528|8.813544|6.806306|9.941131|0.090741|0.105066|0.149643|0.081915|0.087339|0.103340|0.083639|0.056645|0.045029|0.052077|0.500000| |3.218662|3.564515|4.719759|5.928047|4.651369|3.521255|2.913791|3.944215|2.498208|4.051439|3.249859|2.084006|1.880280|1.688301|1.643339|1.774660|2.003136|4.874743|3.491521|17.010231|17.619782|8.870761|5.487411|8.445545|0.075779|0.086844|0.131951|0.070865|0.078784|0.083174|0.071099|0.052272|0.042082|0.047627|0.301423|0.500000| |3.016725|3.587630|4.678913|4.678057|3.588334|3.009655|2.474151|3.301374|2.098661|3.418851|2.753316|1.784545|1.619251|1.469832|1.440420|1.553397|1.733888|4.236195|3.057986|10.105517|8.928689|17.506470|8.928662|10.105436|0.072686|0.093334|0.093476|0.062771|0.065217|0.071154|0.060255|0.044943|0.037177|0.042071|0.212387|0.216357|0.500000| 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