Version2.0 2020-01-15T01:12:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 23-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCCn1c(nc2c1c(=O)[nH]c(=O)n2CCCC)CCC(=O)NCc3ccc(cc3)C[NH+](C)C C23962093 RHF 6-31G(d) (6D,7F) CCCCCn1c(nc2c1c(=O)[nH]c(=O)n2CCCC)CCC(=O)NCc3ccc(cc3)C[NH+](C)C C01[X(C27H41N6O3)] 225 C1 622 CCCCCn1c(CCC(=O)NCc2ccc(cc2)C[NH+](C)C)nc2c1c(=O)[nH]c(=O)n2CCCC CCCCCn1c(CCC(=O)NCc2ccc(cc2)C[NH+](C)C)nc2c1c(=O)[nH]c(=O)n2CCCC CCCCCn1c(CCC(=O)NCc2ccc(C[NH+](C)C)cc2)nc3N(CCCC)C(=O)NC(=O)c13 InChIKey=GQDQPZTWLHKJKI-UHFFFAOYSA-O InChI=1S/C27H40N6O3/c1-5-7-9-17-32-22(29-25-24(32)26(35)30-27(36)33(25)16-8-6-2)14-15-23(34)28-18-20-10-12-21(13-11-20)19-31(3)4/h10-13H,5-9,14-19H2,1-4H3,(H,28,34)(H,30,35,36)/p+1 InChI=1/C27H40N6O3/c1-5-7-9-17-32-22(29-25-24(32)26(35)30-27(36)33(25)16-8-6-2)14-15-23(34)28-18-20-10-12-21(13-11-20)19-31(3)4/h10-13H,5-9,14-19H2,1-4H3,(H,28,34)(H,30,35,36)/p+1/fC27H41N6O3/h28,30-31H/q+1 CCCCCn1c(nc2c1c(=O)[nH]c(=O)n2CCCC)CCC(=O)NCc3ccc(cc3)C[NH+](C)C C01[X(C27H41N6O3)] 225 C01 622 CCCCCn1c(CCC(=O)NCc2ccc(cc2)C[NH+](C)C)nc2c1c(=O)[nH]c(=O)n2CCCC CCCCCN1[C@@H](CCC(=O)NCc2ccc(cc2)C[NH](C)C)N[C@@H]2[C@H]1C(=O)NC(=O)N2CCCC CCCCCN1[C@@H](CCC(=O)NCc2ccc(C[NH](C)C)cc2)N[C@@H]3[C@H]1C(=O)NC(=O)N3CCCC InChIKey=ZTZKVYNQOWMZJR-HVCNVCAESA-N InChI=1S/C27H45N6O3/c1-5-7-9-17-32-22(29-25-24(32)26(35)30-27(36)33(25)16-8-6-2)14-15-23(34)28-18-20-10-12-21(13-11-20)19-31(3)4/h10-13,22,24-25,29,31H,5-9,14-19H2,1-4H3,(H,28,34)(H,30,35,36)/t22-,24-,25-/m0/s1 InChI=1/C27H45N6O3/c1-5-7-9-17-32-22(29-25-24(32)26(35)30-27(36)33(25)16-8-6-2)14-15-23(34)28-18-20-10-12-21(13-11-20)19-31(3)4/h10-13,22,24-25,29,31H,5-9,14-19H2,1-4H3,(H,28,34)(H,30,35,36)/t22-,24-,25-/m0/s1/f/h28,30H 3698.8868839861 -1597.5059722 1-A 34180.1113 134 488 622 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775.4554 785.8541 788.4900 802.0407 802.8865 810.5355 825.5692 833.2010 841.7814 844.5645 860.7826 867.8818 878.2046 886.4477 902.5492 916.8099 931.5091 954.9379 964.1786 974.7268 978.5484 982.9933 1002.0025 1017.6235 1023.9588 1065.0682 1087.4900 1091.5100 1094.0495 1098.2015 1105.7124 1115.7566 1119.6741 1121.3035 1128.3300 1137.0311 1138.9825 1142.3257 1145.0743 1150.2305 1176.3305 1192.4539 1206.9953 1230.5930 1232.6800 1233.0679 1265.6606 1279.6339 1282.0847 1301.0717 1304.0855 1309.8032 1314.0647 1324.3047 1327.8623 1330.9737 1342.3596 1349.6578 1365.8469 1387.0241 1394.4917 1407.9804 1414.9683 1421.0239 1429.4032 1435.3396 1442.6238 1449.6175 1455.0558 1459.6224 1462.0857 1476.0807 1484.7215 1486.2738 1500.5201 1514.7177 1524.6633 1534.6072 1545.4416 1551.2934 1560.5151 1566.7901 1568.0477 1568.4767 1568.9571 1572.4185 1577.4457 1580.3088 1585.3296 1589.0610 1596.6059 1611.0260 1618.4678 1623.4602 1625.5673 1629.5802 1634.5156 1634.6890 1635.9426 1636.0388 1636.8730 1642.1418 1642.8502 1643.8610 1644.1100 1644.5683 1648.1434 1651.3399 1655.7785 1657.4340 1657.7684 1681.3339 1691.2622 1706.2890 1723.6978 1769.7859 1795.5299 1816.4695 1939.2857 1960.3225 1967.8883 3179.9347 3185.3725 3188.2022 3196.8359 3197.8454 3200.6784 3204.5858 3212.1857 3217.4624 3229.6426 3232.1140 3238.2177 3249.5066 3256.2308 3260.6754 3261.1080 3261.6315 3264.8842 3267.5730 3267.7485 3268.2979 3268.4264 3274.4639 3276.5319 3283.1404 3287.5146 3315.1831 3331.1519 3334.0615 3339.0295 3339.3107 3357.7426 3359.8561 3364.6564 3365.0079 3378.0982 3386.2140 3408.1411 3697.5832 3851.1345 3880.8121 4.3773 4.8887 3.2711 4.2350 4.3122 4.1200 4.3070 4.6974 2.2529 2.7376 3.9402 3.6964 2.8527 1.6367 2.9010 4.3543 4.2539 3.2062 3.8162 2.5695 1.8143 4.3534 4.5451 5.1506 5.3755 5.4241 5.0531 1.2764 2.8187 3.0561 1.1493 1.1589 1.4279 2.3862 4.2715 3.7199 4.7836 3.1013 2.7866 3.2646 3.3091 2.8484 2.8918 4.3035 6.1845 2.5906 2.0635 2.0913 2.5140 2.5663 2.7277 3.7650 4.4543 4.8568 3.6219 5.2936 6.6979 2.7063 2.8157 1.4555 6.3105 2.6713 4.5076 3.7899 1.2637 1.1622 2.2635 3.0693 3.6365 1.3639 2.7570 9.3165 3.8248 8.7948 1.5189 3.1856 1.9569 2.8847 4.6932 1.4053 1.5347 2.0166 1.9140 1.7638 1.8647 3.0351 1.3441 1.7934 1.3215 2.9791 1.4416 3.2848 2.2082 3.2069 2.8825 2.7862 2.7590 1.9294 2.2926 2.2535 1.5963 1.1521 2.2191 3.3058 3.0637 1.9884 2.2253 1.3711 2.2122 3.7090 1.6930 1.8678 2.9941 1.4943 2.1346 1.2160 2.2902 2.5291 2.3217 1.9496 1.6379 1.5703 1.6220 1.3151 1.6396 1.3225 1.3385 1.9842 1.3828 1.4621 1.2981 1.1238 1.0710 1.4761 1.2899 1.2560 1.3405 2.1594 1.2787 1.3980 1.4069 1.6091 2.2771 1.7529 1.3582 1.2517 1.3181 1.6930 1.5940 1.7034 1.2982 1.1929 2.0020 4.2192 1.1194 1.1651 1.0700 1.0948 1.0933 1.0743 1.0896 1.0519 1.1023 1.0937 1.1218 1.0493 1.0626 1.0426 1.0596 1.0908 1.1572 1.0935 1.0545 1.1222 3.9335 2.3566 1.9682 7.3342 5.7153 11.4680 5.2997 9.0997 7.5264 11.6860 1.0643 1.0633 1.0644 1.0711 1.0426 1.0414 1.0657 1.0911 1.0925 1.1011 1.0666 1.0627 1.1023 1.0648 1.0992 1.0317 1.1027 1.0918 1.0342 1.1022 1.1033 1.0992 1.0734 1.0575 1.0616 1.1019 1.1038 1.1058 1.1070 1.0950 1.1080 1.0938 1.1089 1.1100 1.1100 1.0944 1.1089 1.0951 1.0787 1.0787 1.0793 0.0000 0.0003 0.0004 0.0010 0.0012 0.0014 0.0038 0.0060 0.0037 0.0050 0.0079 0.0080 0.0070 0.0057 0.0111 0.0208 0.0292 0.0221 0.0320 0.0241 0.0238 0.0638 0.0697 0.0933 0.1029 0.1262 0.1383 0.0383 0.0949 0.1075 0.0465 0.0473 0.0594 0.1077 0.2012 0.1889 0.3066 0.2141 0.1976 0.2450 0.2686 0.2399 0.2769 0.4228 0.6872 0.3130 0.2531 0.2596 0.3207 0.3338 0.3644 0.5739 0.7458 0.9516 0.7617 1.1608 1.5772 0.6689 0.7232 0.4176 1.8235 0.8327 1.4816 1.3427 0.4598 0.4257 0.8579 1.1657 1.4076 0.5477 1.1277 3.8896 1.6074 3.8394 0.6741 1.4476 0.9060 1.3845 2.3242 0.7184 0.8246 1.1046 1.0714 0.9951 1.0616 1.7954 0.8201 1.1079 0.8832 2.0758 1.0119 2.3165 1.5691 2.3101 2.1143 2.0580 2.0438 1.4473 1.7463 1.7225 1.2273 0.8900 1.7298 2.6952 2.5667 1.7067 1.9855 1.2275 1.9818 3.5006 1.6333 1.8089 2.9862 1.4973 2.1576 1.2372 2.3665 2.6273 2.4232 2.0699 1.7578 1.7259 1.8385 1.5067 1.9151 1.5600 1.5924 2.3886 1.6785 1.7928 1.6072 1.4018 1.3444 1.8591 1.6559 1.6313 1.7447 2.8646 1.7285 1.9147 1.9522 2.2643 3.2287 2.5150 1.9645 1.8133 1.9106 2.4555 2.3221 2.4973 1.9101 1.7664 2.9786 6.3369 1.7118 1.7981 1.6616 1.7045 1.7106 1.6910 1.7155 1.6587 1.7384 1.7266 1.7823 1.6686 1.6919 1.6605 1.6885 1.7457 1.8592 1.7663 1.7068 1.8171 6.5515 3.9715 3.3762 12.8388 10.5470 21.7833 10.3028 20.1632 17.0410 26.6635 6.3407 6.3565 6.3747 6.4494 6.2817 6.2857 6.4483 6.6329 6.6637 6.7669 6.5646 6.5655 6.8576 6.6522 6.8854 6.4642 6.9114 6.8572 6.5058 6.9343 6.9439 6.9184 6.7812 6.6889 6.7420 7.0166 7.1475 7.2299 7.2502 7.1930 7.2792 7.2659 7.3755 7.4035 7.4054 7.3585 7.4918 7.4942 8.6892 9.4261 9.5772 1.5159 2.5815 1.2778 1.1252 0.1741 0.3932 1.3160 0.1305 0.0139 0.3433 4.2066 4.9198 4.8025 0.3763 1.9566 5.6175 0.3071 0.4498 0.7470 0.9874 0.1592 0.6796 2.7534 6.9303 1.1973 6.3924 9.4155 2.1922 5.6356 6.8703 0.1399 0.3913 4.4220 1.8427 1.9756 7.9035 1.7001 0.9254 3.9299 11.1392 4.0352 2.8332 11.8584 1.0809 16.1150 9.9659 38.0723 34.5582 38.9570 2.2017 1.4887 2.2454 6.8087 14.1963 10.9374 20.2206 18.0370 22.6756 8.6509 38.6738 2.6206 28.0249 31.9698 5.7183 14.8772 1.9046 12.2184 12.3667 2.2119 1.3634 28.6876 8.7407 10.0052 95.4261 2.5331 14.7110 21.9294 14.1856 12.8218 0.7804 14.9586 2.2077 4.6735 41.4918 5.5276 77.8881 0.2947 7.0156 0.2425 2.4309 2.8372 1.8982 15.9845 6.0573 1.0047 2.7149 1.8014 4.4278 0.7772 0.7502 0.3834 5.1293 2.4657 0.3886 9.7343 1.8559 8.8657 4.3408 9.7869 92.2156 4.2894 1.3438 10.6721 26.2697 32.0558 3.2692 3.9710 52.6503 21.5621 116.2213 21.9487 4.1063 50.8007 7.4916 12.5528 32.2918 18.7024 42.9324 3.4286 24.4997 31.3384 0.9029 2.6655 18.4326 54.3133 1.3318 4.4148 17.6751 5.5481 17.8067 90.8988 95.6484 95.4405 14.5201 0.7405 87.6639 1.0664 30.4119 16.6023 13.4274 20.7666 8.3120 32.4581 358.6484 4.7721 7.1363 5.6804 4.2216 9.1315 5.4627 6.4473 13.0564 13.3945 3.0340 22.3478 28.3263 3.0173 8.3756 2.9724 18.6990 23.4699 3.2134 55.4209 12.4370 118.6461 10.3499 419.6354 128.4320 1.0035 284.0679 16.8065 175.5886 1244.0257 620.7272 20.6062 39.9811 25.5437 39.5368 22.4244 28.0411 23.9560 21.5021 20.3054 27.6050 1.7901 13.7781 2.5423 29.3380 30.6527 3.1522 90.7113 42.3594 4.4755 61.5911 59.1684 1.9010 56.1143 9.3340 29.4414 14.3427 3.7299 14.1695 2.0207 14.5430 13.2991 9.6536 1.4852 3.8310 2.9548 8.6536 0.2921 3.0239 46.8225 126.5584 41.7489 1.4003 1.0402 2.2772 0.3886 0.3215 0.5139 1.1919 0.2261 0.6901 1.2231 0.9397 1.4151 0.2417 0.2106 1.9082 1.7207 0.2732 0.3653 0.1502 0.0548 0.0507 0.3362 0.9098 0.6011 0.9956 0.7396 0.6145 0.1559 1.0332 1.6506 0.0616 0.0511 0.5519 0.3256 0.8351 0.1961 1.2290 3.2785 0.3877 1.0854 1.4210 2.8271 0.3316 2.0279 1.5149 0.7902 1.2194 0.9353 1.2617 1.5782 0.8219 1.3921 1.2620 1.8222 1.6990 1.5058 4.1058 0.3047 2.7458 3.7441 6.6879 0.9162 4.5730 1.7504 0.4064 0.2353 1.0424 0.9452 8.1366 0.4792 0.5372 2.9232 4.7571 0.1475 0.8512 11.3060 0.6127 2.1082 34.5056 0.6292 1.0701 11.2492 10.3572 7.1935 6.2266 14.6458 4.1327 5.1635 1.6689 5.9449 0.9468 1.5653 8.8601 13.7475 0.2629 3.2626 2.0015 3.0423 12.2537 17.2673 3.0567 0.3543 0.6247 2.3931 6.4223 1.4005 6.3647 5.9720 11.4807 18.8930 6.6622 1.5998 5.5400 2.9320 13.1744 5.0222 5.8727 8.4509 5.6878 2.3173 1.4099 3.8275 7.1123 1.1947 11.8111 7.4797 2.0821 14.0318 2.7305 8.4830 3.0826 25.4533 34.3832 2.4767 4.2473 0.9097 0.2371 21.8139 8.6687 1.4037 2.5516 11.3137 12.4264 6.3004 2.3702 17.0134 1.9532 4.6687 2.2987 10.1698 1.1087 4.7178 1.0789 38.5967 5.4660 2.2192 2.9976 6.6846 17.6134 18.9410 1.6427 25.8903 27.6315 46.5130 17.4231 19.9528 10.8745 18.0876 13.6865 11.9157 7.3117 0.3718 1.6564 2.9066 49.8015 1.1436 5.5598 14.4357 4.1793 64.9574 89.4433 1.3007 40.0733 24.8178 49.7285 53.3732 18.4046 64.2016 62.3007 186.9780 145.0526 77.5688 83.5951 5.2596 117.3592 5.8543 7.5906 79.9635 75.5451 19.6297 70.4092 63.4267 96.4497 89.4622 75.8061 67.7112 28.4794 142.9481 58.2731 1.9076 46.3148 29.6219 16.1908 76.7322 37.0874 40.3429 14.4242 85.9247 86.2090 105.4503 35.3996 81.4566 21.9081 83.7862 41.5581 0.7497 0.7258 0.7436 0.7036 0.7332 0.7465 0.7498 0.7487 0.7465 0.7488 0.7204 0.7342 0.6241 0.7498 0.7186 0.7461 0.4304 0.6410 0.0819 0.7465 0.4475 0.7500 0.3366 0.6906 0.1579 0.4299 0.3859 0.7429 0.0495 0.1572 0.4075 0.7500 0.6890 0.4243 0.5345 0.7390 0.5869 0.3416 0.3610 0.1172 0.5424 0.7012 0.5725 0.1595 0.6464 0.5589 0.6814 0.5071 0.4974 0.1352 0.3336 0.2656 0.4884 0.3385 0.3253 0.7438 0.1958 0.7382 0.2297 0.7342 0.7142 0.7432 0.1852 0.3861 0.7258 0.7500 0.7344 0.6829 0.1033 0.7483 0.5937 0.7017 0.1986 0.4691 0.6970 0.2455 0.5416 0.6162 0.0662 0.5690 0.4275 0.5943 0.1370 0.1641 0.5961 0.7238 0.2238 0.2757 0.2417 0.2338 0.7020 0.3040 0.7418 0.1800 0.6960 0.5938 0.2594 0.4091 0.7165 0.6200 0.3369 0.6021 0.7195 0.7494 0.2648 0.3401 0.1359 0.1153 0.1045 0.3819 0.1941 0.4997 0.6790 0.3437 0.1146 0.2225 0.4614 0.2487 0.2021 0.4993 0.6265 0.6191 0.7493 0.5886 0.7420 0.7498 0.5519 0.5219 0.7227 0.7431 0.5095 0.7487 0.7499 0.6112 0.4846 0.6853 0.1635 0.2662 0.5018 0.3900 0.6710 0.7465 0.6297 0.4753 0.7487 0.4842 0.6153 0.7472 0.4193 0.6621 0.7117 0.6182 0.7351 0.7199 0.7177 0.4547 0.6209 0.7253 0.7100 0.7219 0.3876 0.7261 0.7154 0.6291 0.7498 0.7243 0.7493 0.7490 0.7398 0.7300 0.4870 0.6914 0.5641 0.2903 0.2503 0.5500 0.6939 0.4980 0.7430 0.1310 0.4917 0.5631 0.2327 0.1398 0.2110 0.2898 0.4974 0.5372 0.0171 0.0132 0.1310 0.7259 0.7096 0.7494 0.0618 0.1199 0.6408 0.0973 0.6883 0.0220 0.4927 0.0637 0.0590 0.7310 0.7453 0.6156 0.0455 0.0106 0.0559 0.7216 0.5757 0.6215 0.6038 0.4547 0.6110 0.3077 0.6969 0.7291 0.7258 0.2243 0.7122 0.2122 0.2214 0.2709 0.1947 0.8569 0.8411 0.8530 0.8260 0.8461 0.8549 0.8570 0.8563 0.8548 0.8564 0.8375 0.8467 0.7685 0.8570 0.8363 0.8546 0.6018 0.7813 0.1515 0.8548 0.6183 0.8571 0.5037 0.8170 0.2727 0.6013 0.5569 0.8525 0.0944 0.2717 0.5791 0.8571 0.8159 0.5958 0.6967 0.8499 0.7397 0.5093 0.5305 0.2098 0.7033 0.8244 0.7282 0.2751 0.7852 0.7171 0.8105 0.6729 0.6644 0.2382 0.5003 0.4197 0.6563 0.5058 0.4909 0.8531 0.3274 0.8494 0.3736 0.8467 0.8333 0.8527 0.3126 0.5571 0.8411 0.8571 0.8469 0.8116 0.1872 0.8560 0.7450 0.8247 0.3313 0.6386 0.8214 0.3942 0.7027 0.7625 0.1242 0.7253 0.5989 0.7455 0.2410 0.2819 0.7470 0.8398 0.3658 0.4322 0.3893 0.3790 0.8249 0.4663 0.8518 0.3051 0.8208 0.7451 0.4119 0.5807 0.8349 0.7654 0.5040 0.7516 0.8369 0.8567 0.4187 0.5076 0.2392 0.2067 0.1893 0.5527 0.3251 0.6664 0.8088 0.5116 0.2056 0.3640 0.6314 0.3984 0.3362 0.6660 0.7704 0.7647 0.8567 0.7410 0.8519 0.8570 0.7112 0.6858 0.8390 0.8526 0.6751 0.8563 0.8571 0.7587 0.6528 0.8132 0.2811 0.4204 0.6682 0.5612 0.8031 0.8549 0.7728 0.6444 0.8563 0.6525 0.7618 0.8553 0.5908 0.7967 0.8316 0.7641 0.8473 0.8371 0.8357 0.6252 0.7662 0.8408 0.8304 0.8385 0.5587 0.8413 0.8341 0.7723 0.8570 0.8401 0.8567 0.8565 0.8504 0.8439 0.6550 0.8175 0.7213 0.4500 0.4004 0.7097 0.8193 0.6649 0.8526 0.2316 0.6593 0.7205 0.3775 0.2453 0.3485 0.4494 0.6644 0.6989 0.0336 0.0260 0.2317 0.8412 0.8301 0.8567 0.1165 0.2141 0.7811 0.1774 0.8154 0.0431 0.6602 0.1197 0.1115 0.8446 0.8541 0.7621 0.0871 0.0210 0.1058 0.8383 0.7307 0.7666 0.7529 0.6252 0.7585 0.4706 0.8214 0.8433 0.8411 0.3664 0.8319 0.3501 0.3625 0.4263 0.3259 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 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 6 6 6 6 6 7 6 7 6 6 6 8 7 1 6 8 7 6 6 6 6 6 6 6 8 7 6 6 6 6 6 6 6 6 7 1 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 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 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 15543.4378 48655.0456 58158.7850 0.99999 -0.00472 -0.00263 0.00472 0.99999 -0.00276 0.00265 0.00274 0.99999 1 0.00557 0.00178 0.00149 0.11611 0.03709 0.03103 6.01 13.49 19.64 29.32 30.62 34.36 55.53 66.77 76.44 79.74 83.84 87.15 92.80 110.62 116.04 129.57 155.31 155.76 171.67 181.46 214.47 226.90 232.10 252.34 259.29 285.95 310.13 324.83 343.95 351.62 376.93 378.58 382.17 398.22 406.81 422.38 474.57 492.47 499.16 513.49 534.04 543.99 580.01 587.49 624.81 651.53 656.43 660.44 669.47 676.02 685.15 731.82 767.00 829.72 859.60 877.75 909.59 931.87 949.98 1003.97 1007.60 1046.54 1074.65 1115.71 1130.67 1134.46 1153.96 1155.17 1166.18 1187.81 1198.79 1211.14 1215.14 1238.47 1248.69 1263.54 1275.40 1298.57 1319.08 1340.23 1373.94 1387.24 1402.41 1407.91 1414.31 1441.66 1464.13 1473.25 1532.40 1564.66 1570.44 1574.09 1580.07 1590.87 1605.32 1610.96 1613.31 1623.42 1635.93 1638.74 1643.55 1647.51 1654.93 1692.48 1715.68 1736.60 1770.55 1773.55 1774.11 1821.00 1841.11 1844.63 1871.95 1876.29 1884.51 1890.65 1905.38 1910.50 1914.97 1931.36 1941.86 1965.15 1995.62 2006.36 2025.77 2035.82 2044.54 2056.59 2065.13 2075.61 2085.68 2093.50 2100.07 2103.62 2123.75 2136.18 2138.42 2158.91 2179.34 2193.65 2207.96 2223.55 2231.97 2245.23 2254.26 2256.07 2256.69 2257.38 2262.36 2269.59 2273.71 2280.94 2286.30 2297.16 2317.91 2328.61 2335.80 2338.83 2344.60 2351.70 2351.95 2353.76 2353.89 2355.10 2362.68 2363.70 2365.15 2365.51 2366.17 2371.31 2375.91 2382.30 2384.68 2385.16 2419.06 2433.35 2454.97 2480.02 2546.33 2583.37 2613.49 2790.20 2820.47 2831.35 4575.22 4583.04 4587.11 4599.53 4600.99 4605.06 4610.68 4621.62 4629.21 4646.74 4650.29 4659.07 4675.32 4684.99 4691.38 4692.01 4692.76 4697.44 4701.31 4701.56 4702.35 4702.54 4711.22 4714.20 4723.71 4730.00 4769.81 4792.78 4796.97 4804.12 4804.52 4831.04 4834.08 4840.99 4841.50 4860.33 4872.01 4903.55 5320.00 5540.92 5583.62 0.721721 0.757918 0.758862 0.644027 -1596.784251 -1596.748054 -1596.747110 -1596.861946 3.851618D-04 MUNgauss RevisionA2.0 retrievium 15-Jan-2020 DUDE CCCCCn1c(nc2c1c(=O)[nH]c(=O)n2CCCC)CCC(=O)NCc3ccc(cc3)C[NH+](C)C C23962093 RHF 6-31G(d) (6D,10F) C1 497.324014 |X|Y|Z| 157.711189 86.073072 43.561964 83.935514 20 6 7 15 5 |36.858105| |12.467514|36.858105| |7.477078|12.452781|36.858105| |4.866413|7.472620|12.455004|36.858105| |3.751128|4.880617|7.527409|12.476507|36.858105| |2.997406|3.782203|4.962511|7.656447|13.028289|53.358707| |2.627912|3.222545|3.981618|5.551367|7.553231|19.421702|36.858105| |2.281821|2.742999|3.227159|4.274804|5.247665|11.720409|14.481770|53.358707| |2.307886|2.785649|3.267687|4.360869|5.285333|11.876900|9.039258|19.256458|36.858105| |2.682555|3.317812|4.071531|5.772804|7.515480|18.698904|8.785266|11.630909|14.038452|36.858105| |2.680579|3.267123|3.898164|5.124376|5.941261|10.050398|5.312362|7.219638|7.789784|13.278985|36.858105| |2.982008|3.625390|4.370284|5.444570|5.981511|8.339173|4.397172|5.635839|5.327850|8.033121|15.881516|73.516695| |2.276910|2.696053|3.060029|3.801334|4.199529|7.051914|4.335785|6.513681|7.209008|8.231689|13.726496|14.976433|53.358707| |2.199536|2.562021|2.849612|3.400388|3.638952|5.705245|3.556926|5.207539|5.233242|5.900297|9.355999|13.758128|25.969317|0.500000| |2.022074|2.369167|2.647580|3.262100|3.604420|6.282553|4.289337|7.126013|8.055777|6.857856|7.597843|9.480570|18.745362|0.263164|36.858105| |1.820569|2.095472|2.291757|2.730567|2.943836|4.871344|3.413565|5.551645|5.477735|4.794435|5.344729|7.516458|11.541161|0.219490|15.919679|73.516695| |2.036679|2.404323|2.720583|3.434246|3.907959|7.388346|5.531232|10.708271|13.871205|7.935843|6.627841|8.319022|11.093223|0.164610|13.872436|14.980059|53.358707| |1.795670|2.082732|2.308072|2.818356|3.133004|5.586281|4.528608|8.829681|7.682459|5.091701|4.390962|6.118723|7.025509|0.118786|7.777277|12.283388|17.707353|36.858105| |1.754437|2.038309|2.199211|2.669181|2.824021|4.851952|3.936460|7.170383|5.719176|4.207417|3.725658|5.401453|5.811079|0.102650|5.830222|9.985579|10.415833|12.484306|36.858105| |1.552826|1.771901|1.892263|2.231249|2.351583|3.886040|3.182322|5.492929|4.073243|3.200513|2.888209|4.360214|4.397834|0.080846|4.127251|7.491273|6.748096|7.520432|12.454864|36.858105| |1.493362|1.696501|1.776117|2.067893|2.118729|3.399784|2.745370|4.494406|3.297178|2.734185|2.513004|3.892758|3.756159|0.070594|3.339949|6.095904|5.150141|4.882873|7.483227|12.466385|36.858105| |2.614803|3.138416|3.832616|4.921948|6.189460|10.376594|12.685801|10.444584|5.344888|5.257390|3.808555|6.039721|4.404089|0.077365|3.217139|4.810907|5.350547|3.535070|3.230269|2.781699|2.475252|36.858105| |2.199116|2.564219|2.962059|3.598124|4.165996|6.868487|7.604441|9.228845|4.606760|4.115278|3.142390|4.954260|3.861964|0.068674|2.955267|4.548343|5.000125|3.587157|3.356924|3.016152|2.682464|12.492710|36.858105| |2.109689|2.398837|2.712441|3.115427|3.457785|5.180389|4.944289|6.003414|3.382137|3.165018|2.561301|4.174419|3.170897|0.057761|2.394113|3.779376|3.869390|2.811030|2.700605|2.520074|2.318358|7.562392|12.565577|36.858105| |2.281081|2.574793|2.910095|3.248337|3.528247|4.972568|4.463316|5.172287|3.049964|2.978128|2.454898|4.088859|2.995930|0.055063|2.213578|3.500684|3.489252|2.480279|2.394422|2.221130|2.072969|6.838297|7.947239|15.829314|73.516695| |1.837483|2.054101|2.274523|2.563652|2.805156|4.208478|3.871708|5.065541|2.946775|2.703870|2.246657|3.663245|2.854276|0.052492|2.190653|3.525209|3.517648|2.648907|2.574570|2.494354|2.312629|5.095870|7.864799|14.046784|15.126721|53.358707| |1.714365|1.879052|2.048312|2.239412|2.403031|3.481499|3.042497|3.959779|2.413798|2.264276|1.935531|3.209217|2.469660|0.046041|1.878828|3.063739|2.940629|2.209463|2.166883|2.129440|2.013946|3.836237|5.016732|7.745980|12.182177|17.916619|36.858105| |1.665315|1.819007|1.937783|2.103190|2.187837|3.142918|2.692259|3.533904|2.197709|2.070096|1.793403|2.988850|2.302127|0.043188|1.750739|2.877242|2.711692|2.044703|2.059602|2.041584|1.982762|3.282913|4.099066|5.695476|9.715871|10.417903|12.536908|36.858105| |1.805964|1.977846|2.080814|2.246727|2.281572|3.226792|2.732090|3.515911|2.201441|2.104474|1.826655|3.064466|2.324722|0.043659|1.750241|2.865356|2.693863|2.000674|2.036530|1.988022|1.952461|3.354823|3.999217|5.460520|10.284294|8.266901|7.535216|13.665322|36.858105| |1.711705|1.859539|1.915004|2.046670|2.037038|2.863446|2.372377|3.091205|1.979842|1.899518|1.675473|2.826163|2.149245|0.040665|1.617601|2.672105|2.459672|1.832586|1.894740|1.865171|1.869040|2.796463|3.210893|3.988836|7.424416|5.865437|5.010759|7.904518|13.791813|36.858105| |1.523551|1.643560|1.688324|1.800745|1.801918|2.550036|2.100811|2.792226|1.807776|1.721319|1.532933|2.582957|1.990120|0.037834|1.508664|2.516963|2.283472|1.723874|1.790819|1.796253|1.816236|2.412063|2.779895|3.329087|5.956365|5.098307|4.412174|6.808128|7.907706|13.682465|36.858105| |1.436887|1.549885|1.610065|1.725471|1.755731|2.509914|2.084432|2.804048|1.807307|1.703648|1.514132|2.538675|1.977259|0.037550|1.510152|2.526916|2.296317|1.753517|1.808596|1.837781|1.843168|2.387182|2.816429|3.384962|5.846052|5.510202|5.001220|7.897441|6.881932|7.952189|13.723888|36.858105| |1.491695|1.616841|1.705465|1.840922|1.905867|2.744877|2.316821|3.110412|1.971606|1.847326|1.623292|2.707789|2.111661|0.039874|1.616580|2.688715|2.483755|1.899251|1.930718|1.954873|1.922769|2.708644|3.306409|4.158324|6.980057|7.363854|7.527270|13.725680|7.959100|6.894930|7.916700|13.745468|36.858105| |1.432818|1.533532|1.552921|1.641766|1.623210|2.282902|1.849359|2.469623|1.627800|1.558388|1.406453|2.382891|1.835885|0.035141|1.388827|2.334039|2.077902|1.567551|1.642043|1.653714|1.696413|2.073878|2.324979|2.671365|4.803607|3.957354|3.272413|4.428249|5.024599|7.556721|12.667633|7.603145|5.035980|36.858105| |1.351647|1.428101|1.443746|1.505874|1.491620|2.075362|1.662764|2.208320|1.468248|1.417414|1.289508|2.199919|1.681745|0.032344|1.265168|2.131813|1.877680|1.409130|1.461443|1.469236|1.497764|1.859296|2.049566|2.353423|4.295494|3.460391|2.911894|3.756117|4.114372|5.532018|7.588676|5.878200|4.250100|12.523464|53.358707| |1.308192|1.381279|1.406551|1.468788|1.468151|2.048455|1.646537|2.192645|1.454576|1.399949|1.272161|2.166982|1.661661|0.031944|1.252951|2.113063|1.862730|1.402928|1.447022|1.461201|1.481322|1.844624|2.049351|2.368099|4.290762|3.546182|3.050887|3.938207|4.084727|5.179911|7.347803|6.609369|4.684567|9.310242|25.709176|0.500000| |1.252499|1.316837|1.321327|1.373215|1.353850|1.882258|1.494370|1.997130|1.342918|1.298014|1.191720|2.038296|1.563140|0.030212|1.176246|1.994331|1.732628|1.302448|1.357281|1.371091|1.409743|1.643622|1.791625|2.006629|3.637120|2.919122|2.388758|2.935779|3.149726|3.972963|4.991541|4.260539|3.286210|7.646584|17.384604|0.259583|36.858105| |1.426745|1.496145|1.507634|1.554708|1.532605|2.104321|1.674220|2.192611|1.459892|1.424732|1.297659|2.227981|1.679045|0.032316|1.252328|2.101330|1.852533|1.374721|1.415258|1.405869|1.422561|1.888066|2.045780|2.372560|4.455106|3.406795|2.879760|3.632703|4.166220|5.489271|6.176279|4.756176|3.817614|7.582448|17.364251|0.260707|7.732557|36.858105| |17.544196|8.777920|6.775783|4.499793|3.640326|3.950609|2.511344|2.991830|2.254655|2.642839|2.705765|5.478862|3.126113|0.062295|2.016324|3.236772|2.728988|1.759199|1.703209|1.507491|1.442460|2.459724|2.073025|1.975866|3.760974|2.358586|1.616683|1.559836|1.672338|1.581976|1.419839|1.349565|1.404736|1.335907|1.721166|0.034136|1.175237|1.329605|0.500000| |17.534361|8.771347|6.772088|4.495153|3.636096|3.944687|2.590390|3.036489|2.216536|2.545250|2.490977|4.842196|2.893200|0.056695|1.911424|3.062645|2.651350|1.733243|1.688370|1.506040|1.446762|2.653206|2.234796|2.183438|4.267217|2.580424|1.783850|1.730241|1.884002|1.779257|1.575021|1.482419|1.541851|1.476439|1.905245|0.037655|1.291374|1.489602|0.301648|0.500000| |17.554106|8.778997|5.457579|4.041758|3.175187|3.603077|2.364531|2.847388|2.117665|2.417668|2.429335|4.752023|2.869351|0.056974|1.890381|3.057357|2.581415|1.689455|1.669875|1.487433|1.444490|2.353270|2.023547|1.953541|3.738796|2.342762|1.616896|1.588337|1.729018|1.659042|1.483013|1.392025|1.432921|1.407730|1.810782|0.035633|1.240122|1.405145|0.301836|0.301673|0.500000| |8.861508|17.523315|8.867012|6.884092|4.553316|5.029767|3.111464|3.697875|2.833895|3.396791|3.473880|6.987544|3.920730|0.076938|2.495103|3.933576|3.380054|2.133643|2.101345|1.812832|1.741103|2.925140|2.425549|2.236387|4.184957|2.637091|1.766061|1.715088|1.852691|1.753472|1.564322|1.479742|1.538266|1.467880|1.856118|0.036635|1.265147|1.417733|0.210857|0.172930|0.212808|0.500000| |8.858314|17.505539|8.855699|6.869149|4.544507|5.017797|3.264754|3.782984|2.760136|3.198298|3.053647|5.797899|3.491092|0.067127|2.305599|3.634782|3.237187|2.088411|2.074291|1.810662|1.749022|3.264957|2.694614|2.549192|4.912761|2.956245|1.989056|1.948038|2.151604|2.032455|1.778065|1.659071|1.722450|1.659441|2.091611|0.041059|1.412560|1.615243|0.172956|0.210561|0.212816|0.303830|0.500000| |6.880216|8.858412|17.488775|8.836969|6.911167|6.289525|3.903381|4.240882|3.048907|3.674507|3.406048|6.567462|3.726118|0.070616|2.426906|3.760587|3.451431|2.191696|2.082445|1.816322|1.704461|4.007252|3.076798|2.895347|5.679189|3.268367|2.179745|2.049318|2.209735|2.015410|1.762468|1.678587|1.786658|1.610915|2.047565|0.040769|1.368131|1.583687|0.169243|0.204077|0.140552|0.173816|0.211723|0.500000| |6.880513|8.864689|17.514644|8.867461|6.935792|6.311704|3.648249|4.121873|3.149472|3.985261|4.022818|8.478814|4.264081|0.082353|2.651605|4.095461|3.626755|2.244445|2.110268|1.818821|1.697483|3.422033|2.692462|2.458585|4.627378|2.850879|1.895054|1.782711|1.889153|1.742348|1.553570|1.493415|1.583287|1.433933|1.825033|0.036426|1.232895|1.396140|0.204146|0.169163|0.140582|0.212187|0.173777|0.303418|0.500000| |4.530362|6.842847|8.849955|17.568905|8.915020|9.557220|5.039892|5.690679|4.559054|6.237550|6.074643|11.929265|5.971025|0.109560|3.621025|5.349380|5.009833|2.950250|2.815507|2.314544|2.149414|4.204032|3.242562|2.781886|5.039471|3.194245|2.054749|1.946208|2.066711|1.906151|1.696792|1.629368|1.726711|1.560722|1.946272|0.038710|1.313970|1.466213|0.119674|0.111133|0.108475|0.206734|0.170424|0.173493|0.212452|0.500000| |4.523782|6.838166|8.824891|17.509167|8.866685|9.511239|5.807650|6.035826|4.280590|5.225620|4.412015|7.834681|4.716305|0.085704|3.108578|4.667135|4.585393|2.839125|2.757279|2.314254|2.168422|5.483714|4.000773|3.476151|6.509036|3.824449|2.436315|2.312823|2.514204|2.285895|1.983464|1.881598|2.003546|1.799925|2.225939|0.044097|1.483174|1.689972|0.111081|0.119290|0.108379|0.170892|0.206209|0.210809|0.173500|0.302546|0.500000| |3.646936|4.524156|6.848034|8.808219|17.613183|12.548151|7.150222|6.599667|4.519137|5.684920|4.550818|8.060126|4.733475|0.085129|3.113234|4.630736|4.670564|2.873538|2.599883|2.218895|2.006597|7.096485|4.536116|3.880330|7.265298|4.172371|2.630317|2.357165|2.458717|2.161697|1.895265|1.848561|2.025124|1.691417|2.123067|0.042759|1.405177|1.613300|0.097270|0.102602|0.085451|0.111933|0.120188|0.206344|0.171082|0.173935|0.211206|0.500000| |3.656734|4.538552|6.870850|8.846216|17.648116|12.594749|5.832805|6.150106|4.846518|7.052432|6.444292|12.750014|6.003664|0.108345|3.627747|5.294759|5.119832|2.988477|2.650300|2.220254|1.993188|4.804455|3.505776|2.974514|5.363690|3.386841|2.166099|1.972368|2.036170|1.833336|1.641371|1.608198|1.740523|1.489299|1.877310|0.037810|1.259513|1.415977|0.103003|0.097383|0.085665|0.120821|0.112048|0.170939|0.207895|0.213618|0.173805|0.302830|0.500000| |1.775485|2.050725|2.294516|2.791713|3.173957|5.705737|4.937967|10.127111|7.398870|4.871272|3.993400|5.683301|5.944119|0.101586|5.830756|9.105581|12.603013|17.634023|8.820670|6.834713|4.524474|3.930456|4.164780|3.177191|4.858484|4.107901|2.465358|2.241276|2.161314|1.953033|1.835878|1.886007|2.071835|1.650108|2.014740|0.041124|1.358927|1.441445|0.048173|0.048068|0.046228|0.057543|0.057372|0.061459|0.061672|0.079079|0.078782|0.082873|0.083173|0.500000| |1.669727|1.910649|2.105423|2.511145|2.783288|4.767284|3.726649|6.691027|5.815687|4.312919|3.990570|5.707046|6.665475|0.117915|7.478977|13.909006|12.597398|17.657485|8.834706|6.843556|4.529500|3.012388|3.047374|2.471513|3.921698|3.215443|2.009520|1.862589|1.813582|1.672001|1.586676|1.620581|1.748659|1.452583|1.790694|0.036473|1.222764|1.282543|0.045788|0.044757|0.043771|0.054527|0.052828|0.055600|0.057599|0.073211|0.069340|0.071314|0.075517|0.301812|0.500000| |1.753731|2.036384|2.170499|2.616843|2.710604|4.547348|3.513592|6.044060|5.122373|4.034102|3.792096|5.540958|6.179820|0.111936|6.271173|11.582633|9.537157|8.905301|17.548187|8.845147|6.853566|2.888459|2.912427|2.399281|3.861238|3.098279|1.950886|1.871427|1.868532|1.757117|1.662745|1.666641|1.760812|1.541422|1.877272|0.037810|1.289527|1.339854|0.047466|0.046488|0.046605|0.059108|0.057277|0.056445|0.058211|0.078323|0.074353|0.068433|0.071557|0.173940|0.213113|0.500000| |1.877560|2.208766|2.379150|2.938681|3.065696|5.334977|4.466303|8.207554|6.098221|4.476211|3.793063|5.517843|5.590621|0.097682|5.199487|8.348833|9.527217|8.884190|17.519865|8.836667|6.854191|3.662615|3.834139|3.025306|4.741653|3.868299|2.357786|2.255677|2.255442|2.092348|1.956468|1.959272|2.091305|1.783983|2.140421|0.043066|1.452433|1.524192|0.050137|0.050229|0.049611|0.063019|0.063216|0.062591|0.062413|0.085642|0.086374|0.078393|0.077924|0.212219|0.173866|0.302435|0.500000| |1.535531|1.746826|1.878725|2.209988|2.359944|3.909324|3.301366|5.741877|4.010764|3.129939|2.755046|4.178992|4.076386|0.074500|3.724998|6.543611|6.291434|6.913016|8.847391|17.499240|8.858880|2.952344|3.327322|2.768601|4.252578|3.801278|2.354323|2.236477|2.143738|1.991562|1.924098|1.992954|2.145419|1.751767|2.110287|0.043047|1.437714|1.476983|0.041324|0.041673|0.040731|0.049137|0.049731|0.050625|0.050004|0.062648|0.064011|0.062791|0.061519|0.206048|0.170501|0.173534|0.211360|0.500000| |1.466334|1.658745|1.771785|2.064272|2.187255|3.567700|2.857725|4.833740|3.693337|2.968204|2.755536|4.190265|4.289017|0.080273|4.064658|7.788337|6.295014|6.918830|8.858433|17.520654|8.867560|2.501495|2.672824|2.266665|3.585552|3.065535|1.950067|1.861649|1.804852|1.697415|1.643885|1.688299|1.793842|1.521535|1.857969|0.037819|1.279936|1.308232|0.039808|0.039482|0.039039|0.047243|0.046712|0.047230|0.047787|0.059645|0.058676|0.057342|0.058263|0.170432|0.206474|0.211984|0.173549|0.303761|0.500000| |1.560995|1.783068|1.857823|2.173329|2.202015|3.529016|2.886554|4.678598|3.334895|2.782240|2.515363|3.910985|3.667408|0.068461|3.180768|5.616906|4.983241|4.508402|6.780620|8.772845|17.530704|2.638692|2.892411|2.504557|3.972232|3.394245|2.160397|2.153427|2.139908|2.056573|1.990129|2.004274|2.080846|1.855649|2.203574|0.044269|1.518658|1.533337|0.041579|0.042067|0.042005|0.050677|0.051575|0.049615|0.048825|0.062444|0.064286|0.058114|0.056802|0.119419|0.111148|0.168568|0.203263|0.210585|0.173000|0.500000| |1.382118|1.554160|1.623126|1.863701|1.913897|3.025582|2.440861|3.919226|2.840400|2.398414|2.218542|3.482906|3.289304|0.062503|2.871143|5.279090|4.359394|4.054634|5.459330|8.776072|17.551984|2.248386|2.462456|2.174849|3.461711|3.007151|1.950666|1.930068|1.882929|1.813521|1.786492|1.829194|1.900160|1.677147|2.020095|0.040922|1.403892|1.399451|0.037137|0.037355|0.037219|0.044114|0.044488|0.043556|0.043213|0.053402|0.054159|0.050857|0.050263|0.108346|0.108454|0.140205|0.140168|0.212809|0.212942|0.301508|0.500000| |1.487748|1.688765|1.753331|2.033135|2.058761|3.269968|2.574094|4.144089|3.144585|2.665984|2.515607|3.919997|3.820925|0.072889|3.386174|6.352973|4.985570|4.511500|6.785277|8.780662|17.547473|2.300176|2.428918|2.112827|3.409641|2.837105|1.833928|1.811159|1.800696|1.735275|1.682745|1.693494|1.753912|1.586510|1.918957|0.038606|1.334890|1.345747|0.040020|0.039797|0.040137|0.048582|0.048198|0.046383|0.046736|0.059439|0.058844|0.053687|0.054191|0.111109|0.119641|0.203315|0.168736|0.172989|0.211029|0.301690|0.301786|0.500000| |2.917952|3.575750|4.336811|5.600382|6.316578|9.270843|8.941079|8.109633|4.590495|4.739546|3.589920|5.863397|4.120621|0.073436|2.955662|4.467755|4.753853|3.137711|2.980260|2.577269|2.358215|17.586287|8.870519|7.000092|12.959773|6.417693|3.720263|3.320332|3.557171|2.985151|2.516051|2.430442|2.712145|2.170484|2.640664|0.052965|1.710285|1.991210|0.074555|0.082787|0.072734|0.090629|0.106611|0.128156|0.102752|0.127231|0.190122|0.203707|0.131043|0.093821|0.074973|0.075552|0.094898|0.074896|0.064278|0.070639|0.059522|0.061472|0.500000| |2.613380|3.061507|3.830517|4.644195|6.205647|9.229140|8.957279|8.165279|4.606555|4.735961|3.585281|5.845304|4.122384|0.073425|2.961111|4.474280|4.774673|3.152960|2.829211|2.481178|2.208788|17.557407|8.866880|6.886915|11.973614|6.536344|3.773042|3.140211|3.162000|2.628322|2.281817|2.275081|2.597047|1.965396|2.436371|0.049615|1.582409|1.832503|0.069034|0.074742|0.064669|0.078196|0.086720|0.115165|0.097087|0.108342|0.135604|0.222194|0.139429|0.097183|0.076819|0.071166|0.086339|0.073086|0.063217|0.064493|0.056427|0.057370|0.305438|0.500000| |2.017357|2.321109|2.682491|3.214006|3.815165|6.413059|6.906426|9.466447|4.711774|4.045455|3.111809|4.853405|3.905071|0.069336|3.049890|4.716799|5.241496|3.871057|3.477954|3.173984|2.740605|8.827518|17.579797|8.893706|10.715794|9.931550|4.755476|3.769815|3.509086|2.868910|2.564515|2.664049|3.154667|2.161963|2.619251|0.053940|1.694690|1.905023|0.053520|0.056750|0.051657|0.061599|0.066635|0.076814|0.069353|0.082114|0.095572|0.113719|0.092655|0.130854|0.091929|0.082456|0.106956|0.099511|0.078945|0.080467|0.070400|0.068319|0.173615|0.211765|0.500000| |2.146465|2.522330|2.839967|3.490644|3.849049|6.466474|6.971719|9.547835|4.750052|4.079633|3.133724|4.885444|3.929732|0.069745|3.068637|4.743739|5.269780|3.887256|3.814024|3.416163|3.067895|8.836528|17.551903|8.976255|11.241715|9.414348|4.607022|4.059121|4.037904|3.329636|2.895741|2.908522|3.347240|2.434104|2.866282|0.058080|1.848343|2.075674|0.055954|0.059957|0.055463|0.067201|0.074442|0.080233|0.071363|0.089737|0.110033|0.111010|0.090272|0.124576|0.089644|0.090360|0.126383|0.105320|0.081723|0.094274|0.077244|0.076139|0.210187|0.173589|0.305450|0.500000| |1.739559|1.948133|2.152551|2.448065|2.692350|4.142410|3.846211|5.298228|3.060726|2.731022|2.267261|3.655306|2.924998|0.053657|2.284918|3.694682|3.714823|2.874625|2.792918|2.755075|2.525844|4.755738|7.543024|9.371141|10.876243|26.070987|9.026423|6.293390|4.984731|3.819078|3.477899|3.851237|5.062918|2.758596|3.270365|0.068612|2.057742|2.321097|0.045832|0.049427|0.045392|0.051604|0.056865|0.062253|0.055521|0.063210|0.073859|0.080105|0.066957|0.092814|0.071057|0.067528|0.085250|0.087698|0.068769|0.075484|0.067346|0.062327|0.118302|0.122267|0.220672|0.198242|0.500000| |1.785767|1.942438|2.129562|2.293819|2.469328|3.494069|3.004011|3.800624|2.340071|2.240007|1.922552|3.219625|2.427273|0.045369|1.822719|2.962676|2.826188|2.086231|2.026037|1.966211|1.855364|3.860329|4.725632|7.414830|13.748346|12.627801|17.632034|8.913367|6.854249|4.653317|3.984412|4.294827|5.855211|3.044047|3.802943|0.080973|2.296616|2.860630|0.046745|0.052131|0.046569|0.050216|0.057022|0.063886|0.054698|0.057790|0.069033|0.076464|0.061900|0.064142|0.052935|0.051141|0.060983|0.059648|0.050374|0.054958|0.049729|0.047415|0.105498|0.109654|0.122725|0.115865|0.182461|0.500000| |1.577483|1.717158|1.869894|2.035430|2.198162|3.198236|2.766414|3.677396|2.271124|2.116911|1.826953|3.027418|2.355426|0.044083|1.803105|2.964289|2.811293|2.138221|2.084987|2.080869|1.960989|3.356723|4.304927|5.843736|9.089565|12.585628|17.597406|8.899661|5.591784|4.189330|3.975538|4.777129|7.311410|3.039385|3.755154|0.081867|2.295552|2.682502|0.041637|0.045448|0.041412|0.045115|0.050045|0.054947|0.048598|0.052372|0.060651|0.066288|0.055839|0.066572|0.054616|0.052103|0.062121|0.064347|0.053422|0.057841|0.053313|0.049481|0.088559|0.092973|0.120657|0.110664|0.227875|0.303031|0.500000| |2.004031|2.210677|2.342600|2.532233|2.564335|3.585101|3.043857|3.806616|2.364587|2.288326|1.968842|3.312133|2.472090|0.046249|1.843798|2.990432|2.842870|2.077162|2.097844|2.010166|1.957235|3.876384|4.509398|6.451754|13.653413|8.559316|7.019386|8.917183|17.743027|8.932830|5.633947|4.958647|5.659677|4.094928|4.748391|0.094880|2.774200|3.670123|0.051177|0.058449|0.052931|0.056882|0.067333|0.069904|0.058396|0.063711|0.079760|0.077830|0.062734|0.062228|0.051993|0.053555|0.064939|0.059835|0.050621|0.059536|0.051881|0.050388|0.118091|0.101301|0.105482|0.123544|0.137154|0.196951|0.141110|0.500000| |1.796846|1.948641|1.978416|2.097641|2.049363|2.846547|2.325721|3.003874|1.943858|1.885475|1.672845|2.839214|2.137336|0.040548|1.596977|2.636159|2.410704|1.778726|1.847739|1.802232|1.817183|2.718558|3.015766|3.632859|6.950640|5.052738|4.093799|5.637042|8.960711|17.694984|8.878148|5.644146|4.961781|6.975484|7.216627|0.129802|3.959143|5.667265|0.045774|0.051969|0.048676|0.050908|0.059811|0.057837|0.049671|0.054250|0.065571|0.060195|0.051124|0.052129|0.045069|0.048016|0.056848|0.052857|0.045573|0.055657|0.048720|0.047281|0.082367|0.070757|0.074120|0.087248|0.092045|0.109776|0.096352|0.216377|0.500000| |1.330664|1.428784|1.479378|1.580725|1.608532|2.301733|1.896541|2.575944|1.678332|1.579399|1.415238|2.375001|1.861595|0.035501|1.426128|2.403432|2.156248|1.657030|1.713717|1.761260|1.777918|2.132548|2.488625|2.897299|4.969285|4.664783|4.087759|5.635856|4.953691|5.637457|8.874112|17.672475|8.942678|7.018932|7.968942|0.194435|4.500876|4.421614|0.034866|0.038016|0.035920|0.038087|0.042275|0.042639|0.038350|0.041749|0.047526|0.046759|0.041236|0.049338|0.042859|0.044020|0.051123|0.052998|0.045227|0.053402|0.049504|0.045435|0.059871|0.056674|0.066467|0.071498|0.093246|0.099250|0.113854|0.107572|0.123735|0.500000| |1.409419|1.523771|1.615093|1.744015|1.824292|2.642179|2.228732|3.027329|1.925635|1.793465|1.580609|2.630942|2.069133|0.039119|1.592322|2.660308|2.446420|1.887542|1.904895|1.950415|1.905341|2.571235|3.147932|3.849522|6.306693|6.977947|6.972716|8.907882|5.648803|4.963376|5.645746|8.949310|17.716049|4.111510|4.956537|0.113366|2.947561|3.266402|0.037104|0.040373|0.037556|0.040419|0.044722|0.046867|0.041976|0.045632|0.052189|0.053728|0.046644|0.057539|0.048611|0.048114|0.056694|0.059916|0.050064|0.056710|0.052735|0.048106|0.070138|0.069143|0.086174|0.087671|0.140641|0.150245|0.224152|0.124211|0.107673|0.217262|0.500000| |1.352550|1.449441|1.468105|1.558817|1.545295|2.189705|1.773941|2.398177|1.587471|1.509610|1.366832|2.308858|1.797833|0.034463|1.368299|2.312219|2.045528|1.557088|1.641701|1.673005|1.731181|1.962844|2.210871|2.490016|4.388899|3.724691|3.025616|3.968104|4.234331|5.708407|8.866707|7.054893|4.701306|17.626826|12.404818|0.219646|7.460469|5.610044|0.035177|0.038503|0.036955|0.038790|0.043363|0.042033|0.037829|0.041453|0.047253|0.044442|0.039541|0.045481|0.040212|0.042809|0.049348|0.049296|0.042804|0.052612|0.047944|0.044875|0.056503|0.051535|0.057767|0.064814|0.073767|0.077043|0.079849|0.097618|0.145192|0.208364|0.111539|0.500000| |1.494023|1.600431|1.604779|1.692933|1.653331|2.314126|1.863012|2.476882|1.640164|1.578708|1.428314|2.426566|1.860117|0.035640|1.401586|2.352800|2.089910|1.566950|1.650855|1.650114|1.702736|2.080432|2.297939|2.607616|4.740709|3.753876|3.014347|3.948196|4.720486|7.148629|8.811385|5.609634|4.183830|17.627442|12.369993|0.182279|6.880092|7.139842|0.038495|0.042718|0.040976|0.042566|0.048458|0.046141|0.040969|0.044763|0.051858|0.047679|0.042025|0.045513|0.040240|0.043280|0.050064|0.048171|0.042070|0.051987|0.046490|0.044494|0.061238|0.054453|0.058755|0.067281|0.072445|0.078953|0.076670|0.112170|0.216369|0.141763|0.096458|0.301466|0.500000| |1.282312|1.347846|1.342089|1.392414|1.361234|1.887462|1.491885|1.990612|1.343580|1.302738|1.199055|2.054731|1.571707|0.030412|1.179969|2.000563|1.733327|1.298572|1.359715|1.368068|1.414017|1.634002|1.766146|1.961172|3.569845|2.811152|2.260433|2.752347|3.027464|3.846746|4.571320|3.768383|2.987781|6.993905|12.334497|0.181221|17.643708|6.981099|0.033320|0.036669|0.035427|0.036018|0.040330|0.038505|0.034700|0.037086|0.041895|0.039112|0.035137|0.037454|0.033821|0.036030|0.040527|0.039632|0.035418|0.042446|0.038991|0.037351|0.047552|0.043518|0.046143|0.050872|0.055004|0.060586|0.059724|0.075459|0.111493|0.106959|0.074130|0.185732|0.206345|0.500000| |1.203623|1.256981|1.261322|1.302396|1.286340|1.779563|1.405672|1.873864|1.264965|1.227534|1.131379|1.941732|1.483278|0.028736|1.112996|1.889259|1.633175|1.224333|1.268631|1.279712|1.309949|1.543806|1.670574|1.869228|3.405424|2.709498|2.226211|2.676073|2.834798|3.444035|4.142378|3.694323|2.968817|5.567238|12.295788|0.222027|17.648645|7.183942|0.031451|0.034554|0.033119|0.033510|0.037313|0.036353|0.032808|0.034598|0.038872|0.037149|0.033382|0.035460|0.032046|0.033554|0.037536|0.037218|0.033345|0.038962|0.036254|0.034554|0.044527|0.041594|0.044094|0.047476|0.052983|0.060198|0.059899|0.070393|0.095335|0.108443|0.075339|0.148637|0.141911|0.299308|0.500000| |1.202866|1.268681|1.276278|1.333497|1.319509|1.847120|1.470214|1.981401|1.333457|1.281295|1.176969|2.006493|1.551933|0.030002|1.173762|1.996969|1.730415|1.309871|1.370035|1.395798|1.441867|1.606751|1.763714|1.958753|3.500995|2.877956|2.339434|2.859657|2.984841|3.682255|4.750823|4.301644|3.285771|7.051047|12.298089|0.224494|17.651231|5.617671|0.031447|0.034309|0.033055|0.034002|0.037682|0.036557|0.033168|0.035587|0.039920|0.037907|0.034156|0.037984|0.034225|0.036114|0.040619|0.040743|0.036222|0.043129|0.040131|0.037834|0.046116|0.042857|0.046659|0.050803|0.057057|0.061645|0.063199|0.072646|0.099315|0.133472|0.083369|0.228740|0.168404|0.299261|0.299340|0.500000| |1.473967|1.544155|1.540648|1.583748|1.544209|2.111442|1.670133|2.181865|1.459346|1.430280|1.306559|2.249156|1.688326|0.032537|1.255365|2.105820|1.851001|1.367813|1.414948|1.399009|1.422682|1.873756|2.007046|2.298800|4.339484|3.236924|2.663498|3.300675|3.899320|5.173140|5.409606|4.083865|3.364219|6.886711|12.338066|0.181676|7.051886|17.641565|0.037983|0.042714|0.040547|0.040661|0.046587|0.044853|0.039490|0.041559|0.048009|0.044977|0.039570|0.039622|0.035400|0.037376|0.042454|0.040590|0.036107|0.042724|0.038744|0.037551|0.055407|0.050260|0.051567|0.056922|0.061348|0.073635|0.068270|0.098552|0.162482|0.105072|0.080354|0.144565|0.213557|0.210028|0.176808|0.143145|0.500000| 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