Version2.3 2021-04-01T16:30:55Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 30-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCC[NH+](Cc1c(nn(c1Oc2cccc(c2)F)c3ccccc3)C)C[C@H](CCC=C)O C36346383 RHF 6-31G(d) (6D,7F) CCC[NH+](Cc1c(nn(c1Oc2cccc(c2)F)c3ccccc3)C)C[C@H](CCC=C)O C01[X(C26H33F1N3O2)] 189 C1 546 C=CCC[C@@H](C[NH+](Cc1c(C)nn(c1Oc1cccc(c1)F)c1ccccc1)CCC)O C=CCC[C@@H](C[NH+](Cc1c(C)nn(c1Oc1cccc(c1)F)c1ccccc1)CCC)O CCC[NH+](C[C@@H](O)CCC=C)Cc1c(C)nn(c2ccccc2)c1Oc3cccc(F)c3 InChIKey=BULAUXGPKRBROA-QHCPKHFHSA-O InChI=1S/C26H32FN3O2/c1-4-6-14-23(31)18-29(16-5-2)19-25-20(3)28-30(22-12-8-7-9-13-22)26(25)32-24-15-10-11-21(27)17-24/h4,7-13,15,17,23,31H,1,5-6,14,16,18-19H2,2-3H3/p+1/t23-/m0/s1 InChI=1/C26H32FN3O2/c1-4-6-14-23(31)18-29(16-5-2)19-25-20(3)28-30(22-12-8-7-9-13-22)26(25)32-24-15-10-11-21(27)17-24/h4,7-13,15,17,23,31H,1,5-6,14,16,18-19H2,2-3H3/p+1/t23-/m0/s1/fC26H33FN3O2/h29H/q+1 CCC[NH+](Cc1c(nn(c1Oc2cccc(c2)F)c3ccccc3)C)C[C@H](CCC=C)O C01[X(C26H33F1N3O2)] 189 C01 546 C=CCC[C@@H](C[NH+](Cc1c(C)nn(c1Oc1cccc(c1)F)c1ccccc1)CCC)O C=CCC[C@@H](C[NH](C[C]1[C]([N][N@@]([C]1O[C]1[CH][CH][CH][C]([CH]1)F)[C]1[CH][CH][CH][CH][CH]1)C)CCC)O CCC[NH](C[C]1[C](C)[N]N([C]2[CH][CH][CH][CH][CH]2)[C]1O[C]3[CH][CH][CH][C](F)[CH]3)C[C@@H](O)CCC=C InChIKey=DXKCVSYFIXQWOV-QHCPKHFHSA-N InChI=1S/C26H33FN3O2/c1-4-6-14-23(31)18-29(16-5-2)19-25-20(3)28-30(22-12-8-7-9-13-22)26(25)32-24-15-10-11-21(27)17-24/h4,7-13,15,17,23,29,31H,1,5-6,14,16,18-19H2,2-3H3/t23-/m0/s1 InChI=1/C26H33FN3O2/c1-4-6-14-23(31)18-29(16-5-2)19-25-20(3)28-30(22-12-8-7-9-13-22)26(25)32-24-15-10-11-21(27)17-24/h4,7-13,15,17,23,29,31H,1,5-6,14,16,18-19H2,2-3H3/t23-/m0/s1 3270.3682130711 -1416.0481872 1-A 16564.1857 117 429 546 |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|A|A|A| -26.40412 -20.73940 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-0.55087 -0.48519 -0.46171 -0.44596 -0.44531 -0.42731 -0.42145 -0.41040 |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|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|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|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| 0.02979 0.03863 0.05256 0.05909 0.06466 0.08769 0.09099 0.09234 0.09707 0.10200 0.11199 0.11736 0.13193 0.14530 0.14932 0.15740 0.16128 0.16524 0.17560 0.18087 0.18631 0.19189 0.19693 0.20178 0.20304 0.20643 0.21037 0.21172 0.21694 0.21742 0.22053 0.22607 0.22762 0.23329 0.23633 0.24319 0.24978 0.25132 0.25567 0.25825 0.26087 0.26356 0.27291 0.27703 0.27862 0.27995 0.28656 0.28922 0.29776 0.30036 0.30199 0.32660 0.33136 0.34360 0.35076 0.35820 0.36071 0.36482 0.37131 0.37587 0.39392 0.39539 0.40730 0.42102 0.44060 0.44833 0.46450 0.46788 0.48170 0.50272 0.50635 0.53442 0.55277 0.56465 0.57311 0.57858 0.58095 0.59679 0.60568 0.61494 0.61757 0.62011 0.62712 0.63681 0.64122 0.64418 0.64675 0.65411 0.66074 0.66547 0.67282 0.67756 0.68727 0.69135 0.69428 0.69999 0.71363 0.71811 0.71955 0.72311 0.73051 0.73218 0.73803 0.73821 0.74006 0.74739 0.75149 0.75526 0.75790 0.75909 0.76256 0.76952 0.77284 0.77958 0.78283 0.79337 0.79783 0.80592 0.81127 0.81590 0.81996 0.82521 0.83576 0.84152 0.84442 0.85141 0.85521 0.86448 0.86679 0.88459 0.88790 0.89942 0.90726 0.91863 0.92564 0.93069 0.93876 0.94930 0.95100 0.95805 0.96546 0.96880 0.97959 0.98603 0.98941 0.99803 1.00116 1.00763 1.01678 1.01745 1.02392 1.02899 1.03328 1.03806 1.04042 1.04395 1.04645 1.04814 1.05447 1.05829 1.06123 1.06677 1.06913 1.07445 1.07697 1.08391 1.08834 1.09044 1.09477 1.09590 1.10175 1.10824 1.11395 1.12042 1.12300 1.12432 1.13148 1.13471 1.14246 1.14730 1.15117 1.15833 1.16200 1.17267 1.17400 1.17549 1.19236 1.19961 1.20867 1.21149 1.22166 1.23071 1.24096 1.25148 1.26454 1.26949 1.28640 1.29148 1.30808 1.31509 1.31982 1.33005 1.33619 1.34524 1.36277 1.36480 1.37873 1.38046 1.38817 1.39139 1.40579 1.41111 1.42557 1.44376 1.44433 1.46807 1.48188 1.48852 1.50149 1.53400 1.53828 1.55197 1.55768 1.56612 1.57208 1.58704 1.58923 1.59590 1.60733 1.61095 1.61538 1.62414 1.62669 1.63429 1.64386 1.65611 1.65811 1.67077 1.67174 1.67711 1.68622 1.68994 1.70116 1.70400 1.71651 1.72624 1.74611 1.78042 1.79486 1.80294 1.83464 1.84008 1.85702 1.86487 1.88571 1.89560 1.91893 1.93593 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438.25568 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 |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|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| 10.3358 17.5612 18.5387 27.5461 33.3153 37.2204 42.0858 44.7907 57.4957 63.2435 73.4002 78.0865 82.5302 96.8425 114.2391 126.3182 133.0336 148.7646 175.0604 180.4726 218.5156 228.0276 248.2562 263.3196 266.4283 268.2247 284.6498 287.4341 305.5732 307.5815 320.9856 347.2257 348.5120 363.6125 407.8709 447.8058 458.0003 460.8453 469.1432 486.2924 493.0771 506.8068 516.2898 544.6212 553.7742 563.5715 615.3825 626.0083 668.6020 673.7477 680.5729 692.0485 713.5084 731.3842 755.2885 762.4019 769.0863 775.3320 808.9950 833.0990 847.6506 864.5096 872.7619 885.7115 918.4350 923.7440 943.3578 950.7197 961.9825 979.6540 980.2708 1003.9390 1005.0764 1032.2250 1042.1611 1046.8757 1050.7320 1062.7978 1087.5188 1093.0016 1093.6897 1098.2826 1105.7200 1110.1691 1115.6831 1120.7362 1124.1663 1125.3277 1135.8457 1137.3793 1142.3709 1170.0247 1181.8851 1184.5254 1185.3602 1200.5478 1219.4656 1220.4060 1224.4766 1237.2449 1245.6976 1256.2346 1277.4293 1299.4789 1301.3705 1317.5624 1321.3673 1331.9070 1349.8717 1362.3006 1374.6316 1400.4373 1408.3728 1420.3616 1429.4943 1439.4319 1444.4864 1452.8199 1457.3904 1472.0820 1479.7584 1482.6328 1488.7465 1528.8123 1537.6520 1546.5812 1556.4072 1561.1265 1570.1268 1572.3671 1576.0497 1597.8237 1600.3012 1610.0895 1615.1736 1617.8604 1626.3782 1626.9636 1628.2074 1636.2268 1639.8779 1641.6027 1643.0849 1644.2190 1649.4502 1653.8527 1660.6917 1669.6624 1676.5726 1709.4632 1774.6682 1797.4074 1807.0186 1809.7023 1810.1256 1880.8794 3184.3045 3202.0106 3206.1045 3214.4626 3215.8864 3234.3444 3251.4834 3251.9186 3254.1047 3263.5365 3272.8261 3281.7506 3282.2808 3288.5031 3301.1571 3321.5921 3322.1409 3336.2599 3336.9473 3343.5971 3353.7347 3373.9237 3384.3414 3388.5778 3395.9108 3406.2632 3406.5567 3409.0658 3412.3947 3416.1337 3417.0397 3661.8001 4087.9829 5.4123 4.9050 5.1858 5.0427 4.6209 3.7067 4.0947 3.7328 3.3952 4.2316 3.0590 2.1458 2.8305 4.1550 2.5270 1.4961 2.7811 2.4108 3.4583 3.3618 4.4157 2.7964 1.5127 3.7187 2.2452 5.1125 2.8424 2.9091 1.2671 6.5507 3.9478 2.6137 5.1826 2.8887 3.8476 3.2632 2.9704 4.3102 2.4567 5.1761 2.7447 3.0369 3.1474 2.4208 3.3452 8.7249 5.3369 3.3645 5.2284 5.5975 4.6490 5.7349 1.6471 6.1933 2.4838 3.8395 3.5218 3.7021 1.1162 1.2675 3.3386 2.2148 3.6496 1.3463 2.5301 5.0809 1.6922 1.2477 1.5047 1.9602 2.2262 1.4060 1.9546 2.4743 2.2513 1.4985 2.4298 2.6282 2.4925 5.6960 6.1196 1.3105 1.3623 2.3747 1.3178 2.5621 1.8219 1.9911 1.5992 1.6192 1.3533 1.5274 1.6451 1.8736 1.7778 2.0792 2.4997 1.6376 2.5489 2.3764 3.2668 2.5058 2.4455 1.1581 1.8085 1.7384 1.5596 2.1977 2.4808 1.2121 1.2830 1.2729 1.3319 2.6756 1.8762 1.4670 1.2427 1.6854 1.2682 1.2291 1.4069 1.2887 1.3142 1.5296 1.3603 1.8253 1.2527 1.3678 1.5695 1.3142 1.3997 1.2268 1.3054 1.3503 2.5948 1.6200 1.5323 1.0942 1.0613 1.0536 1.1076 1.3864 1.0683 1.1073 1.1141 2.1801 1.1411 2.6557 2.7535 7.5127 7.4892 5.9632 5.4060 6.0216 6.9202 4.2449 1.0691 1.0429 1.0629 1.0634 1.0377 1.0949 1.0984 1.1019 1.1006 1.0901 1.0672 1.0655 1.0988 1.0657 1.1022 1.0991 1.0782 1.1061 1.0771 1.1091 1.1066 1.0880 1.0916 1.0901 1.0949 1.0952 1.0956 1.0974 1.0936 1.0971 1.1163 1.0776 1.0672 0.0003 0.0009 0.0011 0.0023 0.0030 0.0030 0.0043 0.0044 0.0066 0.0100 0.0097 0.0077 0.0114 0.0230 0.0194 0.0141 0.0290 0.0314 0.0624 0.0645 0.1242 0.0857 0.0549 0.1519 0.0939 0.2167 0.1357 0.1416 0.0697 0.3651 0.2396 0.1857 0.3709 0.2250 0.3771 0.3855 0.3671 0.5393 0.3186 0.7212 0.3932 0.4596 0.4943 0.4231 0.6044 1.6327 1.1908 0.7768 1.3771 1.4971 1.2687 1.6183 0.4940 1.9519 0.8348 1.3149 1.2273 1.3112 0.4304 0.5183 1.4133 0.9753 1.6379 0.6223 1.2574 2.5544 0.8873 0.6645 0.8204 1.1084 1.2604 0.8349 1.1633 1.5533 1.4406 0.9676 1.5805 1.7490 1.7368 4.0092 4.3128 0.9313 0.9813 1.7244 0.9665 1.8961 1.3566 1.4856 1.2156 1.2341 1.0406 1.2320 1.3539 1.5489 1.4718 1.7657 2.1901 1.4370 2.2517 2.1433 2.9868 2.3299 2.3512 1.1522 1.8045 1.7780 1.6044 2.2971 2.6633 1.3254 1.4284 1.4709 1.5565 3.1803 2.2589 1.7908 1.5277 2.0959 1.5871 1.5693 1.8150 1.6691 1.7162 2.1064 1.8950 2.5723 1.7879 1.9641 2.2797 1.9143 2.0485 1.8454 1.9697 2.0625 3.9883 2.4983 2.3880 1.7064 1.6577 1.6619 1.7549 2.2012 1.6992 1.7637 1.7859 3.5133 1.8542 4.3621 4.5601 12.9351 13.8969 11.3506 10.4004 11.6192 13.3594 8.8480 6.3870 6.2999 6.4375 6.4736 6.3228 6.7484 6.8420 6.8653 6.8663 6.8408 6.7349 6.7613 6.9743 6.7904 7.0767 7.1447 7.0109 7.2537 7.0666 7.3058 7.3331 7.2972 7.3663 7.3750 7.4394 7.4866 7.4910 7.5146 7.5032 7.5437 7.6793 8.5134 10.5081 0.1282 0.4892 0.0801 0.6158 0.6282 0.5776 0.2347 1.8466 0.4655 0.2845 1.0082 0.7834 1.3086 2.0669 2.1551 1.2312 0.3026 0.4257 1.1290 1.0274 0.4767 14.8082 4.0439 2.2573 0.4225 0.6463 14.7787 2.0142 162.1218 2.9001 14.4972 1.1863 2.7573 6.5165 0.2550 7.0534 0.1518 0.0330 0.4767 2.1361 1.8872 1.6462 5.8108 2.2692 2.4746 4.9287 1.1000 3.9203 2.0632 1.2606 12.7257 6.1958 15.4651 11.7232 4.5659 20.4172 2.3474 10.4234 6.3175 0.3741 35.3570 31.6180 14.6299 60.6053 6.4331 5.5939 21.9848 0.9503 54.7707 16.6589 10.2730 0.0405 26.1903 30.4177 49.0786 3.1775 10.1726 109.8224 1.5293 1.2680 2.9764 50.0974 0.0669 13.8816 0.4553 8.2182 24.3072 2.8664 3.9798 2.9640 20.9110 1.6207 8.2772 2.7694 0.7072 21.9752 2.9162 28.1315 11.8805 13.7981 31.2747 26.3457 136.6025 1.4730 8.7553 23.0861 11.8103 32.2937 22.1319 22.0944 14.2080 8.0475 5.5016 29.7852 34.8361 10.1851 2.8078 70.2347 4.1703 9.0809 5.4567 3.5580 9.1049 20.5388 15.3142 58.3857 7.9372 6.3425 51.4627 5.1114 59.1698 1.3516 40.8169 110.9089 26.8566 118.3784 15.1444 0.7931 11.6674 4.6402 3.5388 31.1654 5.3700 10.2027 1.7862 54.8281 27.1120 143.8384 127.0469 184.6771 198.2680 62.5556 44.5367 122.5016 96.2218 4.0901 17.7659 36.5109 22.2137 17.5586 21.7717 6.1793 9.3171 7.5125 23.6216 34.7307 13.4756 5.7317 27.4323 20.3018 18.0818 4.2326 24.4289 17.3056 3.5246 6.8442 6.1034 0.4275 6.0168 5.2718 23.3752 3.8975 8.8756 0.8388 0.5543 0.4403 14.4891 70.9329 64.0035 1.8377 2.4190 4.3786 3.1889 0.9216 8.0848 0.4848 1.9897 1.3007 3.5372 0.6572 1.5216 1.8319 2.1720 0.4031 0.8381 1.2159 0.5928 3.0343 1.0045 4.5304 0.8055 0.4346 3.1732 1.9305 2.3990 3.5556 1.7664 1.8951 1.5276 0.7641 2.3579 2.3752 1.7222 0.6732 3.0639 0.7751 1.2771 1.4233 0.6033 1.7476 0.6014 1.2083 1.1486 0.7096 3.5861 1.5930 4.6189 2.3948 5.6358 1.4778 4.1850 8.0535 2.6024 0.6639 2.8930 4.2322 1.6623 0.6534 0.6205 6.4376 0.8883 2.7041 0.6036 2.7285 3.8758 4.6602 2.7075 0.3163 6.6788 4.2876 1.2983 4.5115 7.7195 8.0223 4.9837 7.2298 2.6306 1.6092 40.8943 26.9640 1.3796 0.1514 8.4588 0.4354 9.6342 16.9857 1.9040 1.1212 2.8390 5.3040 1.2215 7.8581 4.7047 1.2199 8.6651 8.1422 0.6958 4.0333 8.3047 4.4121 2.0702 2.5458 2.6948 1.8532 1.3208 2.7628 3.7646 2.2611 8.0386 5.5945 1.8844 7.8361 12.4848 23.0905 0.7580 38.9944 13.8449 15.7248 4.6298 8.6110 1.5441 3.4992 15.6662 6.3107 47.1533 6.8089 1.9160 29.7108 11.1008 8.3932 19.6008 3.0209 4.9610 2.5228 18.8850 22.5682 10.6410 20.1433 21.1698 5.3262 18.8982 12.5295 7.4585 5.8104 2.4278 2.2446 1.1294 9.1305 47.8296 4.5689 11.2016 90.0457 27.3963 8.0029 43.8726 56.9380 123.2683 67.9199 65.7796 97.8062 64.2364 12.0922 85.2124 57.9001 31.6504 30.8830 22.7947 27.2009 139.7290 100.5758 78.0166 21.2680 52.3728 117.0413 37.7909 28.5606 37.8896 122.5179 62.8022 101.8502 62.6341 20.7279 241.4311 51.7990 183.0620 83.0859 12.6571 29.1725 0.7499 0.7496 0.7440 0.7361 0.7478 0.7342 0.6331 0.7188 0.6941 0.7394 0.6656 0.6901 0.7500 0.6287 0.6574 0.5705 0.7447 0.7339 0.7393 0.1679 0.7499 0.2643 0.7495 0.7483 0.2755 0.7451 0.1146 0.2083 0.5610 0.7192 0.7493 0.7439 0.4875 0.2930 0.6069 0.1477 0.3198 0.3038 0.6966 0.7452 0.4419 0.7494 0.6028 0.6676 0.3840 0.4525 0.5137 0.7188 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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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 14058.0728 20681.1309 24124.2795 0.99952 -0.03094 0.00333 0.03069 0.99773 0.05998 -0.00518 -0.05985 0.99819 1 0.00616 0.00419 0.00359 0.12838 0.08727 0.07481 14.87 25.27 26.67 39.63 47.93 53.55 60.55 64.44 82.72 90.99 105.61 112.35 118.74 139.33 164.36 181.74 191.41 214.04 251.87 259.66 314.40 328.08 357.19 378.86 383.33 385.92 409.55 413.55 439.65 442.54 461.83 499.58 501.43 523.16 586.84 644.29 658.96 663.05 674.99 699.67 709.43 729.18 742.83 783.59 796.76 810.85 885.40 900.69 961.97 969.37 979.19 995.70 1026.58 1052.30 1086.69 1096.93 1106.54 1115.53 1163.96 1198.64 1219.58 1243.84 1255.71 1274.34 1321.42 1329.06 1357.28 1367.87 1384.08 1409.50 1410.39 1444.44 1446.08 1485.14 1499.44 1506.22 1511.77 1529.13 1564.70 1572.59 1573.58 1580.18 1590.88 1597.29 1605.22 1612.49 1617.42 1619.10 1634.23 1636.44 1643.62 1683.40 1700.47 1704.27 1705.47 1727.32 1754.54 1755.89 1761.75 1780.12 1792.28 1807.44 1837.94 1869.66 1872.38 1895.68 1901.15 1916.32 1942.16 1960.05 1977.79 2014.92 2026.33 2043.58 2056.72 2071.02 2078.29 2090.28 2096.86 2118.00 2129.04 2133.18 2141.97 2199.62 2212.34 2225.19 2239.32 2246.11 2259.06 2262.29 2267.58 2298.91 2302.48 2316.56 2323.87 2327.74 2340.00 2340.84 2342.63 2354.17 2359.42 2361.90 2364.03 2365.66 2373.19 2379.53 2389.36 2402.27 2412.21 2459.54 2553.35 2586.07 2599.90 2603.76 2604.37 2706.17 4581.50 4606.98 4612.87 4624.89 4626.94 4653.50 4678.16 4678.79 4681.93 4695.50 4708.87 4721.71 4722.47 4731.42 4749.63 4779.03 4779.82 4800.13 4801.12 4810.69 4825.28 4854.32 4869.31 4875.41 4885.96 4900.85 4901.28 4904.89 4909.67 4915.05 4916.36 5268.51 5881.70 0.594803 0.625182 0.626126 0.527295 -1415.453384 -1415.423005 -1415.422061 -1415.520892 3.314808D-04 MUNgauss RevisionA2.1 retrievium 01-Apr-2021 DUDE CCC[NH+](Cc1c(nn(c1Oc2cccc(c2)F)c3ccccc3)C)C[C@H](CCC=C)O C36346383 RHF 6-31G(d) (6D,10F) C1 438.255681 |X|Y|Z| 70.378804 92.342479 55.532265 71.197203 18 6 7 8 15 2 1 |36.858105| |12.451536|36.858105| |7.566987|12.486143|36.858105| |4.923081|7.552948|12.661221|53.358707| |4.744546|7.471992|9.271245|25.647230|0.500000| |4.173110|5.891812|7.612929|17.082848|0.256734|36.858105| |3.275453|4.362481|5.003617|10.349896|0.205608|12.804769|36.858105| |3.041716|3.990400|4.124962|7.621293|0.172938|7.257907|13.380864|36.858105| |2.525363|3.152698|3.289246|5.813053|0.128518|5.175873|8.506228|14.699500|53.358707| |2.391706|2.939907|3.220167|5.769532|0.120586|5.231326|8.690305|8.975697|19.257816|53.358707| |2.694610|3.376366|3.904112|7.425909|0.145460|7.412678|13.880435|8.681482|11.760858|19.451242|36.858105| |2.505571|3.035672|3.634520|6.593886|0.122599|6.055591|7.766040|5.420078|7.467219|11.106409|14.241419|73.516695| |2.401437|2.823225|3.358838|5.639879|0.102124|5.297072|5.854710|4.327316|5.832783|7.751644|8.019538|24.558321|36.858105| |2.205721|2.519183|3.016758|4.839214|0.087620|4.139745|4.263725|3.350245|4.539771|5.721770|5.313164|14.499423|13.762649|36.858105| |2.055216|2.285260|2.680753|4.086609|0.074367|3.466926|3.447793|2.823541|3.804603|4.568621|4.010076|9.383892|7.995342|13.771091|36.858105| |2.056519|2.270798|2.602474|3.891043|0.071118|3.411367|3.369611|2.807028|3.753558|4.395894|3.788795|8.167336|6.877786|7.892585|13.733765|36.858105| |2.214934|2.490624|2.820699|4.290546|0.078557|3.994363|4.029649|3.323611|4.409975|5.170512|4.515201|9.264784|8.057877|6.933754|8.049430|13.850454|36.858105| |2.409045|2.805978|3.219772|5.185305|0.094711|5.151010|5.567356|4.314374|5.714911|7.080941|6.703021|13.961001|13.784071|7.887302|6.860124|7.860274|13.769924|36.858105| |2.145447|2.375637|2.602411|3.844278|0.071460|3.553947|3.555117|3.079323|4.065452|4.542387|3.778026|7.146430|5.347395|4.681277|5.324653|8.179406|14.409268|8.226969|97.533100| |2.033629|2.417992|2.628548|4.477351|0.093107|3.809110|5.300922|5.482253|10.786643|18.131741|7.632142|11.507068|4.960179|3.965633|3.219693|3.056145|3.467322|4.461956|6.878058|36.858105| |1.897464|2.236464|2.392965|4.006254|0.085553|3.218723|4.245899|4.642241|8.875126|10.716905|5.348032|8.355113|3.734242|3.198306|2.670477|2.521284|2.773490|3.380209|5.628043|13.749531|36.858105| |1.670216|1.926849|2.052487|3.330964|0.070318|2.636356|3.278612|3.484651|6.097286|7.031598|3.989081|6.719558|3.202295|2.874896|2.467111|2.326443|2.500773|2.927524|5.122048|7.973257|13.773593|36.858105| |1.575407|1.797244|1.924668|3.080010|0.063723|2.472743|3.005873|3.083678|5.197183|6.188578|3.702546|6.564895|3.290670|3.013321|2.628325|2.482887|2.642271|3.032643|5.399760|6.902252|7.931724|13.738084|36.858105| |1.651896|1.888919|2.042427|3.281746|0.066724|2.714255|3.321696|3.300062|5.517949|6.998945|4.260791|7.800875|4.037763|3.625388|3.143880|2.986392|3.219133|3.740444|6.471492|7.974121|6.867854|7.942116|13.761407|36.858105| |1.870659|2.177593|2.376448|3.919772|0.079265|3.364238|4.342222|4.233173|7.331439|10.613321|6.064669|10.771274|5.309350|4.349680|3.603089|3.440922|3.882825|4.872533|7.613260|13.773705|7.906952|6.866697|7.930407|13.748281|36.858105| |3.307699|4.375969|4.064883|6.809442|0.163108|5.796516|7.236573|12.705301|10.660752|7.287668|5.195285|6.826702|3.299170|2.698138|2.363959|2.383550|2.774663|3.379281|6.004579|3.954952|3.628988|2.890732|2.570333|2.681733|3.240890|36.858105| |3.835335|5.016766|7.621499|17.302398|0.264225|7.605051|6.115803|4.572643|5.260408|5.602501|5.331697|9.440378|4.378408|3.968853|3.232548|2.925139|3.094704|3.709510|6.044790|3.344610|3.026191|2.542950|2.356882|2.499769|2.951351|3.895611|36.858105| |3.607313|4.525392|5.991465|10.436665|0.217350|5.021365|4.529607|3.861588|4.615993|4.741719|4.090052|7.107332|3.338474|3.131017|2.630930|2.391449|2.491831|2.896045|4.983953|2.965129|2.831262|2.418084|2.203768|2.266550|2.592946|3.496929|12.426838|36.858105| |4.036733|4.880424|6.448364|9.247371|0.188298|4.459318|3.851667|3.361335|3.999487|4.037380|3.428979|5.973359|2.934863|2.792318|2.417541|2.225189|2.304591|2.616116|4.676368|2.557635|2.449538|2.129300|1.960324|2.015633|2.278521|3.182556|8.836546|17.592729|0.500000| |2.833313|3.332274|4.151377|6.765796|0.137403|3.857363|3.709175|3.228040|4.096353|4.359765|3.652873|6.733025|3.179360|3.123470|2.613830|2.314451|2.348613|2.687662|4.655158|2.876363|2.804175|2.455714|2.248758|2.286460|2.555735|2.877132|7.554029|12.487342|0.247512|36.858105| |2.570047|2.912679|3.397607|5.145879|0.108529|3.032536|2.950703|2.705972|3.486694|3.610869|2.890380|5.218184|2.538638|2.510203|2.170833|1.953325|1.975071|2.213677|3.992080|2.447909|2.461218|2.208706|2.015613|2.009140|2.190367|2.510875|4.878353|7.452731|0.193732|12.404949|36.858105| |2.149986|2.383872|2.733860|4.102127|0.085068|2.560849|2.543263|2.350790|3.114206|3.277766|2.577578|4.767344|2.356042|2.388848|2.084727|1.858197|1.850486|2.046601|3.736437|2.300042|2.341019|2.159179|1.990061|1.965219|2.096037|2.166223|3.780032|4.900660|0.127513|7.562272|12.653756|36.858105| |1.994290|2.155230|2.447064|3.548193|0.072609|2.248442|2.203284|2.040875|2.701727|2.836193|2.227514|4.146922|2.106760|2.167880|1.933205|1.729124|1.704234|1.852505|3.463461|2.004288|2.028690|1.899866|1.777795|1.761654|1.860235|1.902693|3.174728|3.904239|0.107204|5.363569|7.609412|14.455354|36.858105| |3.557150|4.618278|5.378785|9.633504|0.253011|4.884212|4.757854|4.407228|5.211399|5.065663|4.147823|6.704364|3.089261|2.808286|2.376847|2.205606|2.344275|2.750802|4.767667|3.123496|3.064833|2.568711|2.280324|2.305950|2.641692|4.130880|8.004099|13.521728|0.265563|7.761442|6.239541|4.313126|3.434121|73.516695| |17.559826|8.760934|6.861898|6.204150|0.122519|3.706979|2.978223|2.756678|3.178773|3.045938|2.512629|4.224614|2.268484|2.120809|1.975179|1.950626|2.066702|2.235831|4.464078|1.928545|1.816531|1.609729|1.517615|1.582146|1.776829|2.937944|3.797893|3.743973|0.121907|2.958663|2.735822|2.269837|2.123194|6.414179|0.500000| |17.559118|8.761175|6.835406|6.186256|0.116204|4.097449|3.167558|2.885361|3.289062|3.160938|2.639470|4.429524|2.446933|2.260449|2.138162|2.163259|2.326431|2.489154|5.110621|1.983408|1.831554|1.620768|1.544722|1.633620|1.850298|3.065079|3.619914|3.278440|0.100085|2.645584|2.376525|2.024036|1.892886|5.589564|0.301071|0.500000| |17.594874|8.828924|5.509375|5.552629|0.113775|3.615873|2.976203|2.867738|3.270859|3.050617|2.468497|4.043444|2.180136|1.998881|1.873494|1.888481|2.040772|2.208992|4.505745|1.921085|1.807611|1.598387|1.505236|1.569990|1.766897|3.224704|3.249160|3.125243|0.095389|2.516752|2.330961|1.973875|1.837686|5.669264|0.302232|0.302144|0.500000| |8.847015|17.531251|8.892580|9.434247|0.222680|5.188132|4.197920|4.038947|4.372222|3.994105|3.281123|5.176458|2.643414|2.364229|2.126952|2.094001|2.285670|2.590672|4.891606|2.425576|2.288199|1.965575|1.809740|1.876976|2.151177|4.594762|4.870974|4.801954|0.144642|3.474993|3.111918|2.503211|2.241131|9.455079|0.210827|0.172783|0.213434|0.500000| |8.867146|17.560920|8.808743|9.343906|0.190046|6.433518|4.772128|4.471787|4.667132|4.257993|3.572457|5.557056|2.932399|2.557873|2.330562|2.359570|2.647501|3.003257|5.771113|2.534434|2.316423|1.984267|1.854635|1.962582|2.282540|5.127307|4.504036|3.918476|0.111559|2.994123|2.610728|2.184085|1.974922|7.276755|0.173022|0.210949|0.214167|0.302913|0.500000| |6.837695|8.753193|17.603574|12.400690|0.182665|7.452341|4.735711|3.799908|4.204446|4.213634|3.810421|6.517394|3.554457|3.220631|2.917927|2.866769|3.101903|3.472449|6.441470|2.550382|2.286106|1.979246|1.885166|2.026563|2.359701|3.656599|6.528640|4.884166|0.142559|3.690997|3.024720|2.517584|2.290302|7.591656|0.168798|0.202130|0.139959|0.173090|0.208759|0.500000| |6.930678|8.875736|17.651129|12.354322|0.209370|5.631738|4.150407|3.517742|3.976581|3.940747|3.440111|5.874411|3.046908|2.831744|2.525200|2.409222|2.545317|2.856904|5.259851|2.429683|2.251240|1.954348|1.831721|1.925273|2.206085|3.454364|7.596688|6.884701|0.238065|4.656253|3.855823|3.019841|2.716340|10.085675|0.206206|0.169453|0.141647|0.213979|0.173554|0.302752|0.500000| |4.714471|6.813964|7.518708|12.387673|0.213563|17.651429|8.952459|6.691496|6.415708|6.086059|5.676086|8.331985|4.373877|3.517288|3.093405|3.157015|3.741248|4.594011|7.891075|3.362452|2.890297|2.405096|2.266119|2.475283|3.016035|6.207037|5.619920|4.180654|0.108666|3.264922|2.684280|2.285272|2.036727|7.473638|0.110303|0.130289|0.114704|0.156958|0.238661|0.210950|0.147886|0.500000| |3.840648|4.973723|6.749833|12.391679|0.182087|17.633984|8.884537|5.484850|5.952477|6.453000|6.892018|11.734397|6.400690|4.991995|4.159959|4.074643|4.763116|6.152705|9.147092|3.628271|3.022953|2.531491|2.431546|2.716482|3.354630|4.438385|7.247840|4.629139|0.115909|3.750832|2.921706|2.516958|2.236967|7.459019|0.096611|0.109307|0.091660|0.119259|0.145489|0.212503|0.146965|0.302724|0.500000| |2.144054|2.444569|2.949090|4.757801|0.087001|3.841367|3.972390|3.173667|4.338414|5.450608|4.937816|13.415214|8.947537|17.750283|8.861561|5.614961|4.986333|5.638494|8.335249|3.875501|3.233207|2.933603|3.047638|3.564098|4.141733|2.573712|4.127879|3.331936|0.081550|3.473698|2.755842|2.665589|2.406676|5.215145|0.058033|0.060412|0.053908|0.064566|0.067783|0.085784|0.078738|0.089839|0.124460|0.500000| |1.912988|2.094501|2.445790|3.655530|0.067048|2.984823|2.941543|2.465308|3.332020|3.927473|3.352412|7.590999|5.676766|8.956029|17.734470|8.937974|5.699078|4.946666|9.624754|2.821648|2.412503|2.271164|2.426491|2.841472|3.134563|2.105010|2.935763|2.457094|0.063360|2.493776|2.100279|2.049560|1.925638|3.919386|0.051610|0.055277|0.048544|0.054433|0.058696|0.073629|0.065184|0.074756|0.097376|0.214027|0.500000| |1.917603|2.078215|2.345469|3.418967|0.063029|2.928960|2.863003|2.451831|3.279073|3.743781|3.133782|6.488607|4.957906|5.611024|8.827333|17.757055|8.962748|5.626336|16.677610|2.635600|2.226864|2.086069|2.233076|2.644110|2.953724|2.134838|2.552918|2.134796|0.055910|2.074031|1.780565|1.704698|1.603277|3.513275|0.050668|0.056369|0.049223|0.053256|0.059895|0.071859|0.060804|0.077051|0.095085|0.123197|0.212892|0.500000| |2.500156|2.953848|3.289019|5.335086|0.099521|5.573620|6.419040|5.123092|6.704630|8.010727|7.297324|12.413146|8.810689|5.601397|4.949529|5.634612|8.954650|17.761508|16.893289|4.754440|3.552372|3.010874|3.063214|3.738454|4.985120|3.939224|3.619730|2.858520|0.071847|2.595902|2.160138|1.978036|1.783813|4.973066|0.063547|0.071339|0.064299|0.075920|0.090180|0.097078|0.079543|0.143796|0.171437|0.123601|0.107489|0.124553|0.500000| |1.983268|2.358707|2.496459|4.208042|0.092458|3.290313|4.346078|5.007572|9.577235|9.892970|5.106725|7.655288|3.392362|2.918640|2.450567|2.319659|2.548704|3.089543|5.220601|8.931585|17.751684|8.893425|5.637260|4.952153|5.641777|4.000996|3.150312|3.028520|0.072400|2.963778|2.629056|2.464757|2.112349|6.055416|0.052815|0.052569|0.052662|0.068175|0.067600|0.065091|0.065410|0.082349|0.083616|0.082429|0.061863|0.057259|0.090993|0.500000| |1.585140|1.815678|1.916860|3.071560|0.065414|2.378487|2.888157|3.101754|5.254961|5.702369|3.370035|5.678432|2.741923|2.508506|2.184062|2.062412|2.194960|2.524050|4.543500|5.665023|8.945250|17.730108|8.907598|5.647380|4.949761|2.668894|2.346815|2.287061|0.056360|2.341813|2.155270|2.126648|1.875860|4.360490|0.042654|0.042542|0.042348|0.051875|0.051643|0.051056|0.051134|0.060820|0.063150|0.071673|0.056568|0.051951|0.072010|0.214701|0.500000| |1.447898|1.633227|1.740577|2.740296|0.056617|2.173157|2.571153|2.630692|4.294849|4.925490|3.071186|5.513759|2.841583|2.676165|2.390892|2.264264|2.370420|2.645678|4.899328|4.968147|5.645385|8.912042|17.729839|8.920732|5.644170|2.254511|2.100329|1.987416|0.049618|2.045167|1.862077|1.861347|1.680504|3.639061|0.038900|0.039496|0.038556|0.045704|0.046644|0.047468|0.046328|0.055840|0.059661|0.075589|0.062355|0.057432|0.073666|0.123989|0.214743|0.500000| |1.557715|1.760386|1.902437|3.003839|0.060475|2.482553|2.941458|2.878349|4.625281|5.673101|3.670160|6.923705|3.814888|3.554655|3.202743|3.071552|3.247237|3.613529|6.576794|5.667113|4.950447|5.646144|8.913655|17.731180|8.940046|2.392305|2.287068|2.070612|0.051722|2.095666|1.852564|1.824982|1.655920|3.697802|0.041492|0.043085|0.041156|0.048272|0.050778|0.052966|0.049949|0.063503|0.070112|0.096031|0.081291|0.076547|0.098302|0.107530|0.124110|0.214849|0.500000| |1.926739|2.236400|2.457439|4.023780|0.079633|3.569409|4.514699|4.194542|6.825121|9.695389|6.332099|11.872951|6.566922|5.102115|4.256392|4.174089|4.898798|6.350250|9.355798|8.905179|5.632284|4.951874|5.646357|8.918154|17.752071|3.212239|2.996028|2.562908|0.063064|2.496120|2.121285|2.018917|1.806370|4.559118|0.050556|0.053502|0.050346|0.060440|0.065576|0.068976|0.062792|0.089157|0.101717|0.126840|0.099310|0.097119|0.177491|0.124149|0.107525|0.124202|0.215725|0.500000| |3.539345|4.633533|4.130943|6.491606|0.146492|5.806235|6.434989|8.873847|8.196623|6.220007|4.640887|6.346862|3.214990|2.634741|2.355972|2.425270|2.858879|3.423332|6.337461|3.481567|3.135875|2.574655|2.351624|2.489907|2.988827|17.547965|3.618925|3.184012|0.082566|2.625996|2.299797|1.996595|1.777824|6.399300|0.084849|0.092602|0.096972|0.128892|0.162147|0.106202|0.095273|0.193953|0.125645|0.068743|0.058140|0.060745|0.112736|0.092862|0.065998|0.057865|0.062811|0.084531|0.500000| |2.846159|3.575094|3.319604|5.361349|0.125918|4.409368|5.481096|8.987617|10.275291|6.761805|4.453128|6.034602|2.945351|2.447700|2.165821|2.187863|2.527002|3.023090|5.527832|3.899108|3.720081|2.985198|2.620023|2.683455|3.181668|17.623242|3.268613|3.036831|0.077229|2.588532|2.312836|2.028969|1.789781|6.385366|0.071356|0.073607|0.078521|0.105409|0.113047|0.084153|0.081020|0.128389|0.099902|0.065206|0.053993|0.054912|0.097300|0.115899|0.077452|0.064045|0.066235|0.085881|0.301385|0.500000| |3.694934|5.082166|4.534853|7.541933|0.197959|5.650536|6.335704|8.843544|8.260200|6.213637|4.602673|6.329128|3.043222|2.555303|2.238190|2.225898|2.533226|3.032507|5.438058|3.503811|3.318466|2.684295|2.375104|2.442992|2.892087|17.529032|4.203289|3.935867|0.100379|3.127198|2.754312|2.322996|2.028307|8.734821|0.091592|0.091762|0.100205|0.159232|0.160102|0.107808|0.107873|0.165514|0.118987|0.068842|0.055986|0.055660|0.094697|0.103446|0.069994|0.058442|0.060828|0.079075|0.301152|0.301759|0.500000| |3.245643|4.148209|5.634761|12.406709|0.215101|7.569528|7.210160|5.093222|6.069793|6.889305|6.977599|12.867347|5.343632|4.692680|3.608898|3.193507|3.399702|4.239990|6.474517|4.038446|3.566150|2.932842|2.707981|2.899797|3.502918|4.014660|17.662523|8.840971|0.173925|7.068013|4.562058|3.729172|3.092000|12.366220|0.087957|0.086353|0.078715|0.112928|0.109405|0.143405|0.148916|0.148679|0.204884|0.138077|0.089490|0.075893|0.113513|0.101895|0.073918|0.066032|0.072700|0.098205|0.101358|0.094495|0.115770|0.500000| |3.801198|4.666403|7.347917|12.331778|0.184319|6.514628|5.024577|3.810262|4.489063|4.850856|4.582307|8.699019|4.372987|4.178961|3.469665|3.099617|3.193071|3.704134|6.186905|2.990954|2.689967|2.316405|2.193406|2.348720|2.738680|3.314134|17.613119|8.705219|0.214256|6.622922|4.476468|3.612191|3.146075|10.187261|0.106169|0.103235|0.088058|0.120073|0.115671|0.198585|0.215416|0.141429|0.198774|0.121054|0.088529|0.075399|0.097343|0.076238|0.059433|0.054832|0.060697|0.078587|0.088394|0.078592|0.097238|0.301251|0.500000| |2.581746|3.061527|3.728726|6.365113|0.131032|3.869615|3.955100|3.451012|4.515873|4.941019|4.092520|7.642043|3.460168|3.379287|2.756383|2.413449|2.455860|2.854450|4.820472|3.308633|3.255588|2.824976|2.557385|2.583817|2.895498|2.975089|6.874855|8.891270|0.174572|17.482248|8.789580|6.958324|4.861645|12.536053|0.073313|0.067509|0.064544|0.088444|0.078715|0.093696|0.110129|0.089695|0.104297|0.106471|0.072602|0.059548|0.076393|0.095608|0.074445|0.064021|0.064962|0.077284|0.074274|0.075014|0.088215|0.211341|0.161612|0.500000| |2.758067|3.161352|4.029060|6.285739|0.120533|3.698314|3.456106|2.944391|3.744619|4.055123|3.456617|6.654422|3.257308|3.321909|2.796657|2.435155|2.421596|2.727052|4.759372|2.703311|2.589180|2.302004|2.154153|2.219230|2.469479|2.617200|7.094625|8.899328|0.210710|17.537256|8.851827|6.905548|5.461804|10.067245|0.080416|0.073031|0.067489|0.088731|0.079040|0.103742|0.126891|0.087195|0.104448|0.104473|0.075135|0.060712|0.071731|0.074291|0.060628|0.054737|0.057238|0.068003|0.067709|0.065429|0.077611|0.182877|0.202397|0.303892|0.500000| |2.708539|2.993694|3.477234|4.981973|0.103816|2.898371|2.736289|2.509137|3.188934|3.267127|2.629278|4.733627|2.358836|2.341152|2.060568|1.870720|1.887021|2.089609|3.844640|2.202368|2.193543|1.979071|1.824130|1.829998|1.993033|2.376533|4.561759|6.806558|0.208811|8.838496|17.546120|8.932242|7.254808|9.889113|0.082056|0.069265|0.067904|0.088755|0.073165|0.085887|0.113704|0.072517|0.077975|0.070504|0.055620|0.047726|0.056702|0.064714|0.053624|0.047042|0.047264|0.054173|0.061375|0.060635|0.072795|0.113044|0.121105|0.173069|0.213159|0.500000| |2.557727|2.929231|3.297928|5.046125|0.111128|2.985648|2.969085|2.808047|3.630162|3.677674|2.876484|5.039563|2.426246|2.352362|2.037627|1.856358|1.899811|2.141888|3.872168|2.489832|2.551506|2.276676|2.043793|2.012718|2.191967|2.646184|4.513996|6.877682|0.176024|8.829677|17.524848|8.937864|5.953086|12.430369|0.075099|0.064831|0.065343|0.089298|0.073334|0.080223|0.101904|0.074165|0.077979|0.070772|0.054369|0.047047|0.058875|0.077312|0.062327|0.052382|0.051180|0.058386|0.066399|0.068298|0.081834|0.118851|0.110484|0.209014|0.173633|0.303631|0.500000| |2.013616|2.251511|2.562771|3.933552|0.082050|2.519894|2.572532|2.396966|3.240134|3.446493|2.667451|4.953929|2.418172|2.450816|2.120277|1.880781|1.874237|2.083878|3.771348|2.465619|2.550265|2.370530|2.170014|2.117549|2.238747|2.180541|3.595121|4.452911|0.111046|6.645817|8.645013|17.651445|9.198013|7.283262|0.058226|0.052865|0.051680|0.065589|0.058182|0.065927|0.076735|0.062195|0.068693|0.076646|0.057835|0.047776|0.055922|0.074579|0.065240|0.056418|0.054315|0.059163|0.055394|0.057211|0.064311|0.102764|0.093943|0.199511|0.165278|0.172037|0.208463|0.500000| |2.067281|2.199264|2.492490|3.516198|0.071549|2.206411|2.121909|1.961900|2.567176|2.673063|2.113258|3.914918|2.013309|2.069511|1.865744|1.681181|1.656608|1.788824|3.385042|1.870499|1.876828|1.752380|1.647108|1.643219|1.742282|1.850268|3.104770|3.821915|0.110092|4.948370|6.885995|9.081640|17.692380|5.899484|0.061969|0.054472|0.052782|0.063393|0.055433|0.064866|0.078159|0.056009|0.061100|0.063114|0.051683|0.043509|0.047920|0.054248|0.047925|0.043262|0.043088|0.047371|0.048420|0.048169|0.055035|0.081797|0.086948|0.118641|0.143702|0.216892|0.150532|0.173763|0.500000| |1.796722|1.930554|2.170397|3.147473|0.064275|2.041710|2.021256|1.883631|2.522751|2.660403|2.068468|3.874451|1.985996|2.061989|1.853688|1.656024|1.622010|1.750352|3.302034|1.909755|1.943848|1.848140|1.741470|1.717012|1.790358|1.753504|2.768177|3.262502|0.088669|4.298748|5.468483|9.108837|17.724383|5.219492|0.052752|0.047708|0.046304|0.055469|0.049684|0.057067|0.065898|0.051623|0.056716|0.063753|0.051704|0.042857|0.046699|0.055812|0.050959|0.046117|0.045068|0.048180|0.045625|0.046173|0.051438|0.076269|0.076545|0.114370|0.122885|0.143106|0.129034|0.219858|0.289308|0.500000| 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