Version2.0 2020-01-31T04:42:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 12-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]4N1[C@@H](C[C@@H](C4)[NH2+]C5CC5)c6ccc(cc6)OC(F)(F)F C12603181 RHF 6-31G(d) (6D,7F) COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]4N1[C@@H](C[C@@H](C4)[NH2+]C5CC5)c6ccc(cc6)OC(F)(F)F C01[X(C27H29F3N3O3)] 189 C1 598 COC(=O)[C@@H]1Cc2c([C@@H]3N1[C@@H](C[C@@H](C3)[NH2+]C1CC1)c1ccc(cc1)OC(F)(F)F)[nH]c1c2cccc1 COC(=O)[C@@H]1Cc2c([C@@H]3N1[C@@H](C[C@@H](C3)[NH2+]C1CC1)c1ccc(cc1)OC(F)(F)F)[nH]c1c2cccc1 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]4C[C@H](C[C@H](N14)c5ccc(OC(F)(F)F)cc5)[NH2+]C6CC6 InChIKey=ALBDCWZNCYOYLQ-ZFWPHHPHSA-O InChI=1S/C27H28F3N3O3/c1-35-26(34)24-14-20-19-4-2-3-5-21(19)32-25(20)23-13-17(31-16-8-9-16)12-22(33(23)24)15-6-10-18(11-7-15)36-27(28,29)30/h2-7,10-11,16-17,22-24,31-32H,8-9,12-14H2,1H3/p+1/t17-,22-,23+,24-/m0/s1 InChI=1/C27H28F3N3O3/c1-35-26(34)24-14-20-19-4-2-3-5-21(19)32-25(20)23-13-17(31-16-8-9-16)12-22(33(23)24)15-6-10-18(11-7-15)36-27(28,29)30/h2-7,10-11,16-17,22-24,31-32H,8-9,12-14H2,1H3/p+1/t17-,22-,23+,24-/m0/s1/fC27H29F3N3O3/h31H/q+1 COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]4N1[C@@H](C[C@@H](C4)[NH2+]C5CC5)c6ccc(cc6)OC(F)(F)F C01[X(C27H29F3N3O3)] 189 C01 598 COC(=O)[C@@H]1Cc2c([C@@H]3N1[C@@H](C[C@@H](C3)[NH2+]C1CC1)c1ccc(cc1)OC(F)(F)F)[nH]c1c2cccc1 COC(=O)[C@@H]1Cc2c([C@@H]3N1[C@@H](C[C@@H](C3)[NH2]C1CC1)c1ccc(cc1)OC(F)(F)F)[nH]c1c2cccc1 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]4C[C@H](C[C@H](N14)c5ccc(OC(F)(F)F)cc5)[NH2]C6CC6 InChIKey=QUIGYUWYAIXZEX-ZFWPHHPHSA-N InChI=1S/C27H29F3N3O3/c1-35-26(34)24-14-20-19-4-2-3-5-21(19)32-25(20)23-13-17(31-16-8-9-16)12-22(33(23)24)15-6-10-18(11-7-15)36-27(28,29)30/h2-7,10-11,16-17,22-24,32H,8-9,12-14,31H2,1H3/t17-,22-,23+,24-/m0/s1 InChI=1/C27H29F3N3O3/c1-35-26(34)24-14-20-19-4-2-3-5-21(19)32-25(20)23-13-17(31-16-8-9-16)12-22(33(23)24)15-6-10-18(11-7-15)36-27(28,29)30/h2-7,10-11,16-17,22-24,32H,8-9,12-14,31H2,1H3/t17-,22-,23+,24-/m0/s1 3975.3686419950 -1725.3842521 1-A 22093.1735 131 467 598 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.41466 -26.41425 -26.41337 -20.70170 -20.68981 -20.63486 -15.85950 -15.68139 -15.66927 -11.62790 -11.46008 -11.44976 -11.44461 -11.39530 -11.39125 -11.39019 -11.38401 -11.38284 -11.37085 -11.36852 -11.36369 -11.35603 -11.35025 -11.34343 -11.33876 -11.33640 -11.33532 -11.33283 -11.33110 -11.31675 -11.30460 -11.29998 -11.29972 -11.29883 -11.29654 -11.28825 -1.82791 -1.71679 -1.71343 -1.55812 -1.53911 -1.49583 -1.45164 -1.38584 -1.35854 -1.31172 -1.26327 -1.22992 -1.20932 -1.18928 -1.16233 -1.13327 -1.12321 -1.11558 -1.07428 -1.07280 -1.05713 -1.04248 -1.02514 -1.01093 -0.99923 -0.98874 -0.96795 -0.95551 -0.94765 -0.93766 -0.91565 -0.91371 -0.90838 -0.89706 -0.88327 -0.87268 -0.86373 -0.85825 -0.84392 -0.83123 -0.81432 -0.79872 -0.79709 -0.79234 -0.78767 -0.77984 -0.77317 -0.76953 -0.76170 -0.75411 -0.75143 -0.74325 -0.73670 -0.73366 -0.73072 -0.72801 -0.71944 -0.71368 -0.71334 -0.71047 -0.70353 -0.68931 -0.68658 -0.68263 -0.67916 -0.67859 -0.67018 -0.66637 -0.66260 -0.65276 -0.64363 -0.64224 -0.63869 -0.63241 -0.62521 -0.61851 -0.60569 -0.60091 -0.59933 -0.59839 -0.59278 -0.58317 -0.57896 -0.57576 -0.56501 -0.54745 -0.54083 -0.53774 -0.53631 -0.46443 -0.45336 -0.43821 -0.42989 -0.37534 -0.36064 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.02729 0.03583 0.04203 0.05345 0.05884 0.08908 0.09457 0.10047 0.10923 0.11335 0.12683 0.13667 0.14475 0.14983 0.15513 0.15694 0.16518 0.17444 0.18032 0.18373 0.18524 0.18932 0.19949 0.20093 0.21326 0.21661 0.22431 0.22785 0.23005 0.23598 0.24046 0.24261 0.24496 0.25287 0.25642 0.25701 0.25872 0.26452 0.26924 0.27091 0.28092 0.28538 0.29316 0.29430 0.30206 0.30385 0.30885 0.31255 0.33276 0.33697 0.34331 0.34766 0.35007 0.36170 0.36403 0.37026 0.37721 0.37754 0.39432 0.40484 0.40730 0.42150 0.42730 0.43144 0.44897 0.45324 0.45732 0.46295 0.48160 0.49990 0.51413 0.52089 0.54242 0.54569 0.56115 0.57372 0.57564 0.58936 0.59634 0.60089 0.60762 0.61069 0.62508 0.63296 0.64357 0.64659 0.64916 0.65637 0.65935 0.66514 0.66753 0.67576 0.67759 0.68350 0.68624 0.69231 0.69503 0.69916 0.70954 0.72106 0.72269 0.72595 0.73058 0.73727 0.74082 0.74496 0.74827 0.75309 0.75748 0.76225 0.76319 0.76809 0.77005 0.77450 0.78008 0.78706 0.78818 0.79484 0.80060 0.80862 0.81054 0.81870 0.82543 0.82969 0.83860 0.84183 0.84632 0.85226 0.85753 0.86379 0.87794 0.88618 0.89299 0.90086 0.90814 0.92717 0.93485 0.94361 0.94534 0.95718 0.96053 0.96232 0.97223 0.97774 0.98432 0.98778 0.98931 0.99659 1.00684 1.01096 1.01394 1.01978 1.02852 1.02940 1.03240 1.03456 1.04042 1.04203 1.04949 1.05032 1.05249 1.05545 1.06122 1.06253 1.06588 1.07032 1.07410 1.07516 1.08326 1.08925 1.09763 1.10326 1.11060 1.11791 1.12284 1.12534 1.13091 1.13718 1.13842 1.14418 1.14740 1.15442 1.15871 1.16478 1.17270 1.17739 1.18966 1.19328 1.21330 1.22020 1.22250 1.22644 1.22941 1.24018 1.25369 1.26355 1.27146 1.28523 1.28989 1.30389 1.30970 1.31209 1.31949 1.32236 1.33950 1.34396 1.34943 1.35228 1.36703 1.37560 1.38466 1.39154 1.41044 1.41882 1.42287 1.43216 1.44307 1.44707 1.45577 1.45849 1.46990 1.47555 1.49576 1.52218 1.52788 1.53349 1.54006 1.54995 1.55639 1.56967 1.57220 1.57760 1.58765 1.59401 1.59646 1.60721 1.61517 1.61853 1.62210 1.63632 1.64175 1.64964 1.65559 1.66385 1.66971 1.67990 1.68940 1.69752 1.71209 1.71669 1.72132 1.72976 1.74445 1.75722 1.76275 1.78288 1.78771 1.80778 1.81810 1.82530 1.84113 1.84747 1.85076 1.86363 1.86680 1.88226 1.90339 1.91917 1.92637 1.94568 1.95808 1.96892 1.97373 1.98529 1.98933 1.99016 2.00850 2.01362 2.01944 2.02163 2.02466 2.03301 2.03425 2.04373 2.05458 2.06119 2.06598 2.06864 2.07333 2.08331 2.08502 2.09359 2.10107 2.10328 2.12137 2.12524 2.12985 2.14353 2.14650 2.15349 2.16122 2.16574 2.17601 2.17745 2.18692 2.19503 2.19548 2.19942 2.20569 2.21955 2.22872 2.23247 2.24174 2.25013 2.25318 2.25729 2.26275 2.27072 2.28010 2.29295 2.29327 2.29494 2.30761 2.31183 2.31741 2.31920 2.32097 2.32196 2.34179 2.34647 2.35272 2.36032 2.37346 2.37550 2.38008 2.38419 2.39047 2.40600 2.41324 2.41961 2.43218 2.44015 2.45396 2.46818 2.47872 2.48211 2.49213 2.50561 2.50718 2.52045 2.52503 2.53074 2.54154 2.55087 2.55369 2.55878 2.56613 2.57147 2.57930 2.59219 2.59628 2.61093 2.61760 2.61970 2.63785 2.65590 2.66553 2.67358 2.69435 2.70151 2.73368 2.73796 2.74663 2.76164 2.76632 2.77353 2.78900 2.79494 2.80521 2.80939 2.82543 2.83296 2.84024 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500.21610 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| 13.6152 21.7047 23.2505 33.1058 37.6638 48.9732 54.2178 58.7467 70.4372 74.7652 83.0804 95.1311 115.5045 122.8917 132.6818 156.0188 164.9947 181.7831 192.9661 200.2379 218.5084 227.6347 238.4803 252.8950 285.7987 313.1995 323.9794 334.7459 361.2774 373.6376 374.8513 388.5729 403.6594 417.9023 421.8722 449.3911 469.2857 476.0220 483.5853 511.1532 522.3094 536.5406 556.8202 562.7407 570.6229 603.4408 615.1869 631.7746 633.1957 656.0224 671.7861 677.0658 701.2896 713.1131 717.7863 746.5280 748.9720 791.3305 811.9469 823.6051 827.0972 843.4894 849.9853 856.6837 868.6403 877.9227 906.1888 913.9774 923.4770 934.6716 948.5977 950.5912 956.9777 968.5618 976.3667 986.0970 1003.1164 1022.1014 1026.0765 1053.6565 1059.7288 1068.3727 1080.3677 1091.9755 1092.4730 1105.1265 1108.8183 1113.5591 1116.1094 1118.4370 1129.5836 1137.6622 1169.3244 1190.9921 1197.7129 1211.9847 1213.7762 1229.7289 1233.7577 1237.4655 1242.1165 1250.7997 1262.1319 1267.2007 1285.6784 1294.8893 1295.9455 1305.9055 1312.0858 1316.4398 1324.5885 1327.2216 1335.7921 1336.1512 1357.8300 1366.6736 1375.7935 1383.1822 1386.3768 1388.6000 1395.9733 1410.9921 1423.3259 1427.1939 1436.9885 1441.6875 1449.9101 1463.4341 1471.0775 1484.0724 1486.2697 1500.9170 1529.2640 1534.7773 1535.5508 1545.7174 1555.8977 1565.7918 1570.9460 1590.6625 1596.4080 1612.7414 1613.6575 1620.4604 1628.6141 1632.8001 1640.6646 1642.0475 1642.8645 1645.5515 1660.4780 1669.7228 1693.4828 1770.1692 1784.0901 1813.1065 1819.9275 1820.5119 1839.1815 1981.9586 3165.9008 3211.0822 3214.1553 3221.9323 3225.6763 3256.3810 3260.9408 3274.1294 3291.5024 3293.6293 3305.6008 3320.8056 3329.3533 3346.7500 3361.2914 3367.1912 3368.2335 3372.5913 3374.4548 3379.9523 3391.4357 3393.3295 3407.2216 3409.0832 3409.4925 3421.8279 3656.5951 3718.5573 3875.0910 7.3324 7.7066 10.6205 4.5590 4.3778 5.3108 3.4091 3.5074 5.7480 5.9400 6.2540 4.5326 3.6577 3.5427 4.2189 2.3241 2.2516 2.3797 4.2545 3.8882 5.4258 4.9546 4.5079 4.5133 3.4508 3.6050 3.8563 5.7470 5.7796 3.6903 3.8511 1.4592 3.8066 3.1848 3.3212 2.7832 2.9914 3.0344 4.1257 2.9906 7.8553 4.0111 6.2193 4.0487 4.0075 5.3961 4.4853 3.7444 3.6582 3.4200 6.9593 8.5432 6.9510 4.9973 6.4016 5.4152 5.3517 4.4173 4.2702 1.2747 3.9593 3.1163 1.5528 3.0433 2.2589 2.7140 1.6698 3.2323 2.9420 3.6357 2.2852 1.2834 2.1134 1.4470 2.0682 2.9444 3.0336 3.2556 5.8821 2.9398 3.0525 1.3703 2.3908 1.7986 2.6004 2.5472 1.4445 1.3954 2.0221 2.4765 2.4156 2.8212 2.6476 1.8658 2.3680 2.9485 1.4046 1.6913 1.4861 1.6708 1.8418 1.4169 2.0795 1.7581 2.4383 1.1664 1.2683 2.1634 1.3524 1.9478 2.0324 1.5644 1.7097 2.0279 2.1587 1.5923 4.4175 1.4271 10.3570 2.0899 2.9639 2.2150 11.4202 1.3833 1.5162 1.3038 1.5456 1.4476 1.3358 1.8678 3.6568 1.3621 1.4815 1.5678 1.7311 1.6148 1.3585 1.5729 1.4917 1.3734 1.8562 2.4827 1.0930 1.1358 2.2952 1.3725 1.1599 1.0481 1.1273 1.0598 2.6109 1.4098 2.5796 5.9798 6.2927 6.6047 1.0795 5.5474 7.3422 11.6110 1.0829 1.0809 1.0627 1.0710 1.0667 1.1016 1.0293 1.0940 1.1006 1.0950 1.0842 1.0563 1.0622 1.1096 1.0877 1.0908 1.1094 1.0906 1.0916 1.0954 1.0942 1.0980 1.0958 1.0958 1.1191 1.1149 1.0557 1.0954 1.0794 0.0008 0.0021 0.0034 0.0029 0.0037 0.0075 0.0059 0.0071 0.0168 0.0196 0.0254 0.0242 0.0288 0.0315 0.0438 0.0333 0.0361 0.0463 0.0933 0.0919 0.1526 0.1513 0.1511 0.1701 0.1661 0.2084 0.2385 0.3794 0.4445 0.3035 0.3188 0.1298 0.3654 0.3277 0.3483 0.3312 0.3881 0.4051 0.5685 0.4604 1.2626 0.6803 1.1361 0.7554 0.7688 1.1577 1.0001 0.8806 0.8641 0.8672 1.8505 2.3075 2.0142 1.4973 1.9432 1.7781 1.7688 1.6298 1.6586 0.5095 1.5958 1.3063 0.6610 1.3159 1.0042 1.2325 0.8079 1.5909 1.4782 1.8714 1.2115 0.6833 1.1403 0.7998 1.1616 1.6869 1.7985 2.0039 3.6488 1.9230 2.0197 0.9215 1.6441 1.2636 1.8286 1.8329 1.0464 1.0194 1.4841 1.8252 1.8160 2.1513 2.1329 1.5593 2.0014 2.5518 1.2192 1.5069 1.3328 1.5074 1.6742 1.3060 1.9517 1.6633 2.3747 1.1523 1.2550 2.1737 1.3717 1.9888 2.1010 1.6236 1.7974 2.1331 2.3450 1.7522 4.9265 1.6087 11.7286 2.3742 3.4030 2.5983 13.6312 1.6601 1.8446 1.5966 1.9144 1.8266 1.7032 2.4237 4.7593 1.8079 2.0413 2.1759 2.4050 2.2732 1.9377 2.2721 2.1690 2.0473 2.7872 3.8045 1.6768 1.7573 3.5868 2.1559 1.8395 1.6650 1.7927 1.6907 4.2413 2.3158 4.3588 11.0398 11.8011 12.7924 2.1065 10.8324 14.6327 26.8726 6.3947 6.5666 6.4682 6.5506 6.5393 6.8825 6.4486 6.9099 7.0254 6.9988 6.9800 6.8634 6.9372 7.3223 7.2405 7.2869 7.4153 7.3088 7.3235 7.3728 7.4149 7.4491 7.4952 7.5032 7.6651 7.6913 8.3167 8.9241 9.5497 0.4788 1.2797 0.2148 0.1737 1.1378 1.2463 2.1642 0.2015 0.5312 1.5783 0.4915 0.3224 5.0576 3.5249 1.5944 0.5987 0.6517 0.6457 7.0345 5.2758 2.5529 2.4995 0.8290 6.6527 2.6524 16.0075 4.3743 2.3040 1.8896 61.0850 3.3096 94.3540 12.4082 6.3965 28.3080 1.5251 0.0706 1.5363 9.3314 1.6372 0.9384 4.1306 3.3338 1.9304 6.7466 9.6461 3.4149 12.0142 0.6748 1.8865 4.2894 11.9987 4.2559 15.6927 7.1035 4.1771 25.6237 2.6395 3.4423 2.2111 3.8924 20.3361 52.3198 21.4848 7.1988 13.8173 20.2795 16.8957 14.9828 5.3471 6.6316 0.6040 7.1725 0.4947 24.1230 5.7204 32.3532 18.4755 1.8112 7.4697 10.6209 1.1652 7.8226 7.2979 11.4132 25.8024 6.2938 0.2179 0.5824 8.3035 3.3482 35.9483 14.6080 3.1230 6.1573 28.2219 6.1353 13.9717 37.9655 1.2762 11.7932 3.0037 12.7945 27.7458 19.8433 1.0609 4.0804 53.6175 0.8919 24.8778 3.4252 2.4359 17.6555 30.2529 43.8494 120.6799 51.2697 20.6260 303.8170 31.6952 6.9728 325.5252 656.7335 12.0223 18.2922 22.3916 33.2757 32.5057 6.8668 383.2700 505.8355 56.1780 1.5640 29.6502 7.9083 77.0800 64.8986 37.9091 15.2215 94.3560 7.7975 23.1792 5.6314 0.3296 26.8587 14.9849 13.7919 5.5711 6.7153 7.2794 3.4094 6.6784 95.1791 4.8172 0.8890 7.5398 57.7351 19.0449 4.3336 210.2791 18.6946 13.5417 18.1672 25.7069 20.3670 7.0032 32.3347 16.9448 23.0390 8.8982 10.1477 3.2926 2.9398 22.6651 3.4111 1.6123 15.5858 11.1124 5.7353 27.3329 0.1093 27.1631 1.6218 1.6562 0.0305 1.1095 39.1793 51.5473 49.1119 0.9583 1.0118 0.1531 2.5483 1.1702 0.4367 2.0655 1.5696 2.7596 0.4922 3.5162 4.4527 0.5399 2.3254 0.6721 0.9364 2.8904 0.7577 0.3659 1.3426 0.3680 2.9560 0.1024 3.3109 0.8628 1.4140 1.3596 0.2031 1.4134 2.3162 0.8038 4.9821 0.4996 0.7529 2.4480 1.1455 0.0422 0.9712 2.4307 0.5140 0.5097 1.1222 3.1500 0.7202 1.9551 1.2699 5.0109 0.8972 0.1997 1.9285 5.1854 2.1883 1.2559 3.6448 2.2269 5.8220 1.0453 3.0775 4.5433 4.8327 1.0285 3.5434 1.8707 5.8689 7.4199 2.3181 9.7722 25.8158 9.9424 0.9004 8.2588 2.1876 6.1248 2.3637 4.5720 1.7325 3.4102 2.3900 1.8270 7.3494 4.0894 0.2430 19.8871 5.8449 6.4852 7.9449 0.6893 3.6865 17.9042 3.0002 1.2585 3.7427 8.8559 0.7393 6.7560 13.2582 2.1632 7.7457 2.0818 3.0084 6.6640 1.0093 8.3550 15.8046 2.5314 5.0499 4.6211 10.2548 6.2171 12.3062 26.0216 0.5175 10.4267 12.4432 3.4326 16.5418 10.0334 3.8777 0.5330 11.0584 73.9567 5.7786 14.3194 14.1158 11.7506 8.9463 13.6035 34.8960 5.1780 4.4876 1.4598 2.1496 3.4964 13.9946 1.6481 7.3310 4.9887 1.6254 6.2402 2.0930 2.0811 21.6804 9.5101 13.7183 43.5785 19.8818 19.9568 17.9083 0.5827 8.3793 2.3817 3.5888 0.6475 76.6161 5.6232 163.6587 6.8422 46.1410 57.7730 1.6163 56.7134 26.0444 69.0708 67.5422 38.8616 42.5610 91.9171 27.3165 56.8331 54.0471 123.4720 48.8462 108.0548 36.6031 17.3975 113.4340 68.6344 35.4973 40.3767 81.5133 47.8435 299.6711 84.8206 130.0119 79.5510 52.6599 42.1082 25.5186 74.4923 0.7499 0.7499 0.7473 0.7467 0.7488 0.7186 0.7442 0.7356 0.7458 0.7421 0.7248 0.7498 0.5745 0.7327 0.2888 0.6085 0.7472 0.7472 0.5357 0.1269 0.6375 0.0966 0.4259 0.2112 0.7365 0.4916 0.4672 0.6064 0.6133 0.6842 0.6806 0.6034 0.6456 0.3765 0.5845 0.2693 0.7499 0.4166 0.6990 0.5004 0.7482 0.7357 0.6851 0.4955 0.4452 0.7155 0.6191 0.6444 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0.7923 0.8501 0.8557 0.3589 0.8543 0.5050 0.6331 0.8212 0.6644 0.8561 0.4679 0.8202 0.6530 0.2812 0.5722 0.2781 0.4257 0.1673 0.3535 0.0589 0.8480 0.0220 0.7051 0.4085 0.7097 0.3670 0.4594 0.0615 0.8571 0.7915 0.7830 0.7930 0.5642 0.6833 0.8331 0.4543 0.2353 0.4178 0.3449 0.8376 0.5515 0.1385 0.7767 0.3847 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 6 8 6 8 6 1 6 6 6 6 6 6 6 6 7 1 6 6 1 7 6 1 6 6 1 6 7 1 1 6 6 6 6 6 6 6 6 6 8 6 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 15.99491 12.00000 15.99491 12.00000 1.00783 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 14.00307 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 18.99840 18.99840 18.99840 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 12739.9075 30922.8967 39098.6399 0.99981 -0.01862 -0.00552 0.01860 0.99981 -0.00518 0.00562 0.00507 0.99997 1 0.00680 0.00280 0.00222 0.14166 0.05836 0.04616 19.59 31.23 33.45 47.63 54.19 70.46 78.01 84.52 101.34 107.57 119.53 136.87 166.19 176.81 190.90 224.48 237.39 261.55 277.64 288.10 314.38 327.52 343.12 363.86 411.20 450.62 466.13 481.62 519.80 537.58 539.33 559.07 580.78 601.27 606.98 646.57 675.20 684.89 695.77 735.44 751.49 771.96 801.14 809.66 821.00 868.22 885.12 908.98 911.03 943.87 966.55 974.15 1009.00 1026.01 1032.73 1074.09 1077.60 1138.55 1168.21 1184.98 1190.01 1213.59 1222.94 1232.58 1249.78 1263.14 1303.80 1315.01 1328.68 1344.78 1364.82 1367.69 1376.88 1393.54 1404.77 1418.77 1443.26 1470.58 1476.30 1515.98 1524.71 1537.15 1554.41 1571.11 1571.82 1590.03 1595.34 1602.16 1605.83 1609.18 1625.22 1636.84 1682.40 1713.57 1723.24 1743.78 1746.35 1769.31 1775.10 1780.44 1787.13 1799.62 1815.93 1823.22 1849.80 1863.06 1864.58 1878.91 1887.80 1894.06 1905.79 1909.58 1921.91 1922.42 1953.61 1966.34 1979.46 1990.09 1994.69 1997.89 2008.49 2030.10 2047.85 2053.41 2067.51 2074.27 2086.10 2105.56 2116.55 2135.25 2138.41 2159.48 2200.27 2208.20 2209.32 2223.94 2238.59 2252.83 2260.24 2288.61 2296.88 2320.38 2321.69 2331.48 2343.21 2349.24 2360.55 2362.54 2363.72 2367.58 2389.06 2402.36 2436.54 2546.88 2566.91 2608.66 2618.47 2619.31 2646.17 2851.60 4555.03 4620.03 4624.45 4635.64 4641.03 4685.21 4691.77 4710.74 4735.74 4738.80 4756.02 4777.90 4790.20 4815.23 4836.15 4844.64 4846.14 4852.41 4855.09 4863.00 4879.52 4882.24 4902.23 4904.91 4905.50 4923.25 5261.02 5350.17 5575.39 0.574303 0.603690 0.604634 0.509932 -1724.809949 -1724.780562 -1724.779618 -1724.874320 3.176321D-04 MUNgauss RevisionA2.0 retrievium 31-Jan-2020 DUDE COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]4N1[C@@H](C[C@@H](C4)[NH2+]C5CC5)c6ccc(cc6)OC(F)(F)F C12603181 RHF 6-31G(d) (6D,10F) C1 500.216102 |X|Y|Z| 121.528006 76.833859 37.689546 70.601941 27 6 7 24 3 |36.858105| |13.379722|73.516695| |8.131045|25.788983|36.858105| |7.181324|15.312115|15.970469|73.516695| |5.156313|14.366227|12.465583|14.053385|36.858105| |4.837341|12.968560|9.118127|11.307903|17.643162|0.500000| |4.518769|11.857786|7.465639|9.528811|12.407474|0.248753|36.858105| |4.016412|9.398214|6.096864|8.918894|7.738553|0.156687|12.737091|36.858105| |3.480065|7.473673|4.424844|6.874436|4.936957|0.111788|7.095952|13.154319|36.858105| |3.194197|6.630683|3.663135|5.683966|3.971795|0.095879|5.579891|7.272644|13.644713|36.858105| |2.727056|5.386873|2.979784|4.810957|3.125729|0.077061|3.999450|5.011837|7.984425|13.841320|36.858105| |2.530013|4.904987|2.793667|4.663567|2.889554|0.070654|3.507605|4.554674|6.885359|7.885296|13.592573|36.858105| |2.651133|5.186931|3.069970|5.222583|3.182389|0.075929|3.776676|5.271682|7.811327|6.745883|7.862500|13.830407|36.858105| |3.087120|6.304746|3.860405|6.435779|4.123059|0.094293|5.077431|8.364148|13.635641|7.893300|6.934008|8.053800|13.700312|36.858105| |3.163836|6.527369|4.290329|7.446538|4.638083|0.102813|5.198111|8.493250|8.442225|5.333186|4.629723|5.146557|7.584526|13.747283|53.358707| |2.993064|5.955252|3.917557|7.161403|4.030814|0.091478|4.225369|6.052639|6.023647|4.309690|3.968240|4.578274|6.712051|9.125887|26.055037|0.500000| |3.713093|8.228438|5.833478|9.590934|6.947961|0.140324|7.699008|14.217829|8.496238|5.258992|4.175565|4.187820|5.294908|8.528051|18.713767|0.251690|36.858105| |3.654812|8.053907|6.295426|11.300848|7.725798|0.156954|6.366470|7.544692|5.142791|3.770089|3.146792|3.161723|3.816101|5.180477|10.198506|0.186255|12.713027|36.858105| |3.890113|8.172202|6.527377|13.692701|6.547465|0.138719|5.187233|5.970159|4.471824|3.397147|2.916038|2.975408|3.590335|4.667875|8.972777|0.183986|8.976734|17.469056|0.500000| |3.939950|9.294400|7.638744|12.115512|13.023541|0.255789|7.756496|6.819237|4.518185|3.533842|2.890806|2.783001|3.172440|4.121840|6.923254|0.125297|7.846912|12.981483|0.250411|53.358707| |3.561667|7.811106|6.077828|11.029885|7.641923|0.201231|5.018269|4.484368|3.363362|2.781214|2.368427|2.309270|2.597518|3.190280|5.239572|0.101056|5.095240|7.864306|0.201072|17.685683|36.858105| |3.815417|8.011042|6.377702|13.402936|6.572586|0.168032|4.415719|4.106495|3.173035|2.636673|2.276856|2.243652|2.533628|3.074345|5.070496|0.101005|4.756533|7.186355|0.221262|12.317267|17.531590|0.500000| |2.786147|5.822767|4.157470|7.655928|5.019081|0.133245|3.944298|3.787506|3.002046|2.506839|2.189108|2.175476|2.464321|2.959465|4.913961|0.097006|4.439585|6.586638|0.164943|10.578108|12.346268|0.246779|36.858105| |2.645974|5.412666|3.836089|7.287945|4.407655|0.109667|3.714091|3.910109|3.179185|2.595794|2.303116|2.354266|2.749133|3.307840|5.808629|0.119264|4.985257|7.660647|0.196761|9.016744|7.541599|0.190407|12.529976|36.858105| |2.690537|5.357115|3.801994|7.625467|4.060781|0.100741|3.382981|3.592450|2.982721|2.452452|2.202045|2.272336|2.660851|3.154038|5.536391|0.118672|4.589077|6.834688|0.208043|7.732599|6.671772|0.197659|8.827974|17.590408|0.500000| |2.829476|5.930985|4.225493|7.706342|5.069360|0.117867|4.571684|5.283822|4.158296|3.211984|2.801043|2.887445|3.492690|4.441305|8.550476|0.168266|7.637365|12.405574|0.247241|10.620260|6.526577|0.160499|7.594869|12.527566|0.245990|36.858105| |2.185862|4.373917|2.946848|5.492434|3.337453|0.086053|2.992610|3.161035|2.716756|2.286615|2.078447|2.145286|2.478175|2.865164|4.824644|0.100262|3.834824|4.975689|0.128935|6.106773|4.918483|0.126004|7.614221|12.525086|0.254349|7.700716|53.358707| |2.103689|4.167633|2.777964|5.195212|3.088150|0.078510|2.849441|3.111278|2.744776|2.304902|2.124151|2.231325|2.612369|2.982231|5.073978|0.108292|3.833063|4.738662|0.124739|5.474914|4.161919|0.109809|5.675331|9.203558|0.220515|7.429181|25.665414|0.500000| |2.109811|4.264171|2.837024|5.141005|3.311309|0.086559|3.040255|3.173286|2.732902|2.318181|2.099747|2.148584|2.456777|2.838526|4.676724|0.094500|3.743850|4.669546|0.115421|5.998360|4.676539|0.114361|7.136647|9.187870|0.181552|7.078540|25.670208|0.329431|0.500000| |1.992699|3.902775|2.581575|4.872781|2.827061|0.074983|2.511622|2.586511|2.263601|1.954174|1.795904|1.847165|2.094740|2.364310|3.843579|0.080574|3.022492|3.783684|0.103253|4.896647|4.176333|0.111939|6.120047|7.458969|0.196751|4.961272|17.510533|0.259680|0.257536|36.858105| |1.730224|3.360120|2.166553|4.023206|2.367865|0.063632|2.167148|2.227151|1.998255|1.759371|1.637405|1.685734|1.887236|2.085034|3.293972|0.068744|2.532613|2.998665|0.080972|3.930556|3.224667|0.085808|4.336771|4.866431|0.127519|3.788691|10.146962|0.186239|0.196300|12.757649|36.858105| |1.861207|3.647017|2.371698|4.391738|2.623428|0.071777|2.337690|2.335746|2.049791|1.802412|1.654103|1.678487|1.867311|2.093456|3.304004|0.067878|2.629545|3.203493|0.085986|4.412396|3.828769|0.100015|5.466450|5.399871|0.137350|3.939729|10.087622|0.160028|0.201253|12.771667|12.734758|36.858105| |3.437848|7.491296|5.293422|8.981505|6.532642|0.217092|4.491220|3.724518|2.903053|2.511981|2.146543|2.054545|2.242661|2.680648|4.157790|0.079781|3.867037|5.013287|0.130318|10.359678|12.525508|0.249778|7.683966|4.957904|0.125394|4.410918|5.208776|0.091066|0.105519|3.494956|2.860163|3.475923|36.858105| |3.494178|7.184128|4.820896|8.610260|5.078961|0.166171|3.669328|3.112490|2.521104|2.229474|1.935895|1.857396|2.008146|2.349388|3.582968|0.070064|3.206676|3.971295|0.110325|7.188886|7.569489|0.207992|5.459650|3.971073|0.107489|3.507501|4.363680|0.078008|0.086586|3.084527|2.572700|3.099986|13.739642|36.858105| |3.086656|6.166295|3.826778|6.636767|4.018068|0.134123|3.144247|2.658440|2.218493|2.013943|1.764519|1.681484|1.789006|2.056154|3.058281|0.059741|2.666978|3.131839|0.086025|5.413391|5.010081|0.134616|4.108187|3.151219|0.084881|2.846082|3.666642|0.066406|0.074109|2.645259|2.294083|2.746425|7.890120|13.726801|36.858105| |2.769683|5.632034|3.414637|5.706422|3.800219|0.129849|3.120947|2.600115|2.184564|2.006772|1.754785|1.658463|1.749087|2.003749|2.942527|0.056872|2.557486|2.932134|0.078040|5.091331|4.440301|0.112006|3.838051|2.951938|0.077259|2.720344|3.529058|0.063928|0.073243|2.523521|2.238259|2.678643|6.876727|7.994482|13.833688|36.858105| |2.739922|5.773667|3.564673|5.796045|4.299452|0.150175|3.579206|2.922257|2.416745|2.204445|1.906173|1.792746|1.895131|2.194382|3.230052|0.061571|2.850466|3.273374|0.083947|5.897036|4.994403|0.116753|4.390329|3.281280|0.082797|3.071090|3.917214|0.070288|0.083347|2.722634|2.411465|2.898356|7.892056|6.880069|7.918271|13.766476|36.858105| |3.011485|6.574958|4.319073|6.970051|5.664241|0.199067|4.403896|3.551780|2.818142|2.491835|2.124299|2.007803|2.158587|2.557634|3.861108|0.072959|3.532789|4.261686|0.105879|8.418930|7.490964|0.155496|6.164878|4.234150|0.103260|3.947818|4.798907|0.084418|0.102266|3.207341|2.740268|3.322294|13.667601|7.964533|6.876242|7.991661|13.794521|36.858105| |2.443422|4.825279|2.821590|4.734687|3.055467|0.101110|2.636506|2.233487|1.926994|1.804321|1.596551|1.506263|1.571100|1.771977|2.562112|0.049714|2.177843|2.425972|0.064991|4.032529|3.359393|0.087065|3.022437|2.440504|0.064494|2.278021|3.002876|0.055213|0.062497|2.174488|1.978216|2.326181|4.590089|5.226386|7.996796|13.796580|7.989937|5.230885|73.516695| |2.109643|4.099020|2.412316|4.128621|2.595302|0.082889|2.278063|1.982916|1.734069|1.626692|1.456564|1.385791|1.446759|1.616372|2.341091|0.045785|1.958664|2.182818|0.058732|3.528014|2.957583|0.077347|2.793246|2.284854|0.060593|2.102577|2.885252|0.053051|0.060164|2.135633|1.977422|2.336550|3.840753|4.289950|5.966657|8.144651|5.966602|4.295939|25.295619|36.858105| |1.975447|3.880098|2.309746|3.944955|2.548056|0.080580|2.267675|1.988586|1.741012|1.629825|1.461284|1.393609|1.457677|1.628193|2.363879|0.046144|1.972478|2.201768|0.058479|3.547758|2.964323|0.075822|2.909735|2.366910|0.061804|2.168060|3.046679|0.055662|0.064517|2.260651|2.120737|2.532418|3.787924|3.943187|4.986846|6.869818|6.181813|4.463790|15.386092|14.453241|97.533100| |1.942052|3.719571|2.145585|3.664510|2.277558|0.071913|2.046094|1.792981|1.591622|1.511606|1.362984|1.293903|1.339984|1.483155|2.124637|0.041596|1.757526|1.922649|0.051888|3.050170|2.485886|0.065719|2.351589|1.980265|0.052816|1.850011|2.523439|0.046985|0.052608|1.865802|1.749423|2.025082|3.092461|3.405878|4.460768|5.549266|4.464591|3.411339|15.838152|14.637333|20.125628|97.533100| |2.077628|3.975932|2.366217|4.147036|2.490230|0.078023|2.155853|1.907598|1.670006|1.556322|1.401185|1.344758|1.412500|1.574856|2.300180|0.045414|1.914129|2.160049|0.059024|3.442624|2.962855|0.079461|2.828727|2.319664|0.062478|2.091610|2.934712|0.053845|0.060364|2.218396|2.046643|2.437827|3.780951|4.446267|6.167413|6.861028|4.977559|3.940320|15.385970|14.464162|20.213595|20.127092|97.533100| |17.647834|16.422293|7.194946|12.696188|4.684241|0.116327|4.246896|4.081097|3.642249|3.302820|2.866801|2.710189|2.871868|3.325050|4.636324|0.090962|3.880505|3.730655|0.113567|5.146267|3.381961|0.102104|2.709042|2.657245|0.076097|2.879519|2.990622|0.059466|0.058425|1.995118|1.729934|1.838166|3.131348|3.135930|2.744737|2.471473|2.466860|2.737800|3.890604|1.923045|4.093290|3.989433|4.293139|0.500000| |17.645201|16.417576|7.191368|12.733558|4.706876|0.127848|3.908901|3.472776|2.995684|2.740812|2.380718|2.242052|2.364098|2.724951|3.884425|0.076228|3.331123|3.444444|0.103618|5.134963|3.618692|0.110831|2.816539|2.633042|0.075275|2.724563|2.962328|0.057755|0.058004|2.016190|1.745803|1.893620|3.580600|3.830229|3.387472|2.939970|2.820565|3.060916|4.605555|2.231431|4.635804|4.607423|5.007766|0.299776|0.500000| |17.680850|16.900215|5.951616|9.170605|4.373781|0.118204|4.116651|3.628699|3.269486|3.135832|2.698892|2.459131|2.510358|2.861125|3.869618|0.074324|3.260692|3.133081|0.090253|4.600721|3.059987|0.088755|2.463713|2.338032|0.065401|2.503465|2.685944|0.052916|0.053406|1.808034|1.591539|1.705757|3.033061|3.083123|2.827941|2.599347|2.569382|2.754773|4.171452|2.026808|4.261161|4.256919|4.448745|0.298544|0.298537|0.500000| |5.094723|13.745823|7.075088|8.869631|8.844066|0.210999|17.611874|8.894942|6.507685|5.818874|4.118325|3.471341|3.577176|4.574837|5.977712|0.102304|5.790322|4.848814|0.118817|7.658859|4.124977|0.105272|3.291038|3.101906|0.080526|3.663698|3.494177|0.068389|0.072083|2.211759|1.935270|2.078756|3.902522|3.373404|2.983748|2.963071|3.303374|3.846840|4.554378|2.200900|4.865230|4.511000|4.667015|0.129257|0.117075|0.134819|0.500000| |3.690478|9.003689|5.514178|7.610727|8.890160|0.224328|17.544504|8.880272|6.004855|5.083926|3.744456|3.268869|3.456741|4.468828|6.166572|0.103663|6.216091|5.483370|0.122039|9.397257|4.751529|0.111536|3.934038|3.616982|0.089056|4.387175|4.088150|0.078759|0.087127|2.516310|2.200286|2.385711|4.465555|3.557395|3.126984|3.228713|3.862303|4.756112|4.864491|2.367109|5.389659|4.777837|4.961518|0.095804|0.091853|0.096164|0.303019|0.500000| |3.280239|6.904114|3.668363|5.544688|4.024665|0.100257|5.834191|6.441853|8.840439|17.713099|8.929994|5.615695|4.885382|5.611895|5.878240|0.099720|4.560733|3.475029|0.087001|4.680282|2.731885|0.071428|2.432759|2.451062|0.064111|2.955814|2.942183|0.059765|0.061236|1.867251|1.687402|1.746385|2.539458|2.262412|2.069488|2.083235|2.293656|2.559976|3.348271|1.685496|3.788575|3.538360|3.596541|0.091496|0.077789|0.091709|0.184275|0.152260|0.500000| |2.515711|4.885979|2.650607|4.286985|2.759931|0.069693|3.458234|4.035378|5.661808|8.957852|17.727116|8.889776|5.628153|4.984626|4.997449|0.090163|3.411081|2.696437|0.070047|3.454284|2.124851|0.056836|1.970779|2.049164|0.054563|2.432402|2.545447|0.052898|0.052631|1.637460|1.506777|1.523309|1.962651|1.788634|1.651339|1.651049|1.784567|1.958660|2.698987|1.388415|3.130369|2.944376|2.997076|0.072761|0.061374|0.070498|0.101292|0.091836|0.215413|0.500000| |2.258525|4.290964|2.429269|4.107886|2.486366|0.061809|2.930359|3.624911|4.959061|5.636709|8.889835|17.722895|8.974595|5.694632|5.621866|0.107091|3.422569|2.712769|0.071931|3.283679|2.051140|0.055674|1.953315|2.112875|0.057033|2.532666|2.663562|0.056767|0.054395|1.706684|1.573992|1.556873|1.843035|1.683384|1.536460|1.516561|1.628861|1.804807|2.468533|1.285453|2.909117|2.714093|2.812514|0.067170|0.056215|0.061451|0.081124|0.076904|0.124010|0.215781|0.500000| |2.419452|4.644644|2.775608|4.848606|2.841548|0.068489|3.224270|4.299839|5.576104|4.885309|5.600159|8.897842|17.712557|8.831895|9.132776|0.188338|4.608028|3.542986|0.094843|3.956500|2.446362|0.066974|2.367318|2.693503|0.073359|3.372826|3.364677|0.073642|0.067464|2.100614|1.902394|1.855515|2.104106|1.898287|1.692084|1.647356|1.773952|2.013436|2.638029|1.376852|3.125638|2.871229|3.043298|0.073149|0.060894|0.063381|0.084417|0.082846|0.106368|0.123772|0.215087|0.500000| |2.586926|5.455349|3.762726|6.602511|4.772323|0.130969|3.966809|3.737913|2.985474|2.522743|2.196342|2.163107|2.423501|2.897771|4.693345|0.090624|4.210845|5.723456|0.135045|9.531671|8.851014|0.174453|17.544172|8.906674|0.174076|6.823446|9.658548|0.148292|0.218072|5.612934|4.316648|5.487506|7.104567|4.905011|3.941998|3.926555|4.789700|6.901311|5.525743|2.884892|6.962831|5.453673|6.413741|0.069327|0.071818|0.064726|0.091364|0.115745|0.068580|0.055153|0.053966|0.064252|0.500000| |2.585903|5.247024|3.639546|6.854576|4.131094|0.113740|3.296342|3.146642|2.578476|2.203734|1.952772|1.944594|2.178775|2.553661|4.140856|0.083261|3.593579|4.945971|0.133341|7.670167|8.855218|0.217046|17.591982|8.816753|0.215403|5.515890|9.283450|0.141974|0.172201|6.688018|4.655397|6.419968|7.115902|5.703686|4.342953|3.954954|4.319385|5.646411|5.555637|2.955863|6.931028|5.534213|6.936478|0.069661|0.074075|0.063870|0.079166|0.091190|0.059753|0.049357|0.049056|0.058672|0.301620|0.500000| |2.634283|5.359464|3.697713|6.873722|4.159498|0.097698|3.939012|4.793830|4.079886|3.159787|2.839950|3.031742|3.787121|4.701296|9.497691|0.206713|7.005264|8.810965|0.213553|7.658254|4.882119|0.129029|5.515068|8.828771|0.215815|17.538145|9.501988|0.220783|0.171808|4.674430|3.684587|3.611929|3.558365|2.977050|2.474715|2.361929|2.613912|3.223369|3.591041|1.882137|4.353094|3.771260|4.232393|0.076020|0.070171|0.065175|0.090930|0.103881|0.079024|0.068141|0.074338|0.105176|0.139738|0.123427|0.500000| |2.640850|5.595627|3.852250|6.687698|4.881708|0.116916|4.714372|5.354437|4.257534|3.329169|2.882051|2.930121|3.482407|4.406620|7.920240|0.146340|7.003760|8.884524|0.174571|9.724255|5.765249|0.133869|6.823743|8.825392|0.173431|17.543813|9.593808|0.186039|0.211685|4.595366|3.716770|3.868978|4.249803|3.315952|2.764266|2.726405|3.168435|4.080310|4.080688|2.121219|4.991202|4.206869|4.679135|0.073646|0.070142|0.066125|0.103467|0.133849|0.085726|0.069687|0.071231|0.092029|0.200602|0.139256|0.300930|0.500000| |2.039463|3.939974|2.614564|5.057566|2.775883|0.073220|2.433859|2.515307|2.207043|1.904771|1.756519|1.814025|2.062146|2.319343|3.783929|0.080699|2.958056|3.725276|0.106408|4.745292|4.110723|0.116347|5.638329|6.963512|0.217811|4.653420|12.270803|0.213671|0.180016|17.754097|8.545129|8.538067|3.407009|3.105970|2.639416|2.457739|2.588355|3.023066|3.772038|2.079667|4.870463|4.100115|4.923324|0.057090|0.057786|0.051082|0.060055|0.066542|0.050458|0.044493|0.046659|0.057741|0.134147|0.177309|0.124914|0.114051|0.500000| |1.624237|3.114238|1.989765|3.720875|2.133172|0.057408|1.957754|2.015194|1.829308|1.623742|1.523745|1.574417|1.755389|1.916252|2.999306|0.063168|2.277793|2.655138|0.073083|3.464649|2.831737|0.077104|3.624562|4.033781|0.111139|3.241249|7.562320|0.148443|0.142453|8.652534|17.736223|8.549165|2.545242|2.348997|2.117219|2.051388|2.171134|2.422709|3.263384|1.847130|4.422735|3.708165|4.338454|0.045270|0.045700|0.041608|0.049114|0.054823|0.043265|0.039121|0.041113|0.049466|0.098205|0.109293|0.089440|0.087101|0.210354|0.500000| |1.671583|3.261384|2.088464|3.826285|2.309990|0.061942|2.159684|2.236006|2.025736|1.789315|1.671586|1.724358|1.928094|2.119332|3.324716|0.068924|2.528664|2.925109|0.077412|3.812126|3.022283|0.079057|3.989136|4.510332|0.113967|3.750278|9.484767|0.185619|0.207050|8.591940|17.693576|8.616220|2.691789|2.391607|2.150774|2.131427|2.328299|2.641192|3.369500|1.889695|4.589420|3.786516|4.339781|0.046450|0.046464|0.042948|0.053480|0.061541|0.047579|0.042746|0.044791|0.054051|0.115057|0.113236|0.102474|0.106205|0.170670|0.293142|0.500000| |1.882096|3.734267|2.421625|4.395748|2.748884|0.076130|2.465170|2.428589|2.117462|1.866598|1.701306|1.711254|1.892803|2.133790|3.341372|0.067476|2.695451|3.262293|0.085088|4.634829|3.987212|0.099868|5.772632|5.273582|0.126127|4.003118|9.399963|0.147301|0.216905|8.597383|8.614177|17.704485|3.720981|3.220045|2.881582|2.890260|3.223082|3.716401|4.438023|2.507454|6.249138|4.853773|5.784306|0.051230|0.052935|0.048124|0.060542|0.071167|0.050542|0.043566|0.043943|0.051782|0.178545|0.180396|0.099138|0.114222|0.170551|0.170692|0.212166|0.500000| |1.820227|3.528559|2.278951|4.251836|2.473256|0.068454|2.182455|2.156261|1.897718|1.682287|1.546786|1.564353|1.728238|1.927353|3.012127|0.062031|2.400493|2.906009|0.079598|4.063804|3.601105|0.096596|4.846943|4.566428|0.122620|3.404588|7.520191|0.126203|0.145657|8.660350|8.550886|17.735646|3.387443|3.144167|2.825277|2.721085|2.862692|3.196331|4.233710|2.428864|5.894266|4.722478|5.829708|0.049771|0.051974|0.046381|0.054551|0.061472|0.045512|0.039764|0.040444|0.047678|0.130695|0.167991|0.087163|0.091478|0.210136|0.207732|0.170713|0.293355|0.500000| |3.701090|7.299793|4.973140|9.645966|4.759003|0.144799|3.447947|3.025545|2.474365|2.178608|1.907345|1.847366|2.009379|2.341540|3.599474|0.071523|3.182248|3.972259|0.116279|6.756256|7.033718|0.232180|5.119686|3.959387|0.112629|3.462007|4.300483|0.077815|0.083097|3.077285|2.538388|3.010628|8.914552|17.716960|8.948002|5.680652|4.955821|5.651742|7.513867|3.631224|7.477030|6.740777|8.763702|0.093414|0.116511|0.088671|0.088912|0.090113|0.060816|0.048857|0.046622|0.053117|0.121211|0.151499|0.083138|0.088127|0.088735|0.065195|0.064872|0.084309|0.085671|0.500000| |2.957698|5.668010|3.420921|6.064406|3.424141|0.110391|2.755287|2.376385|2.022009|1.853628|1.641420|1.569137|1.662074|1.887968|2.787899|0.054945|2.386205|2.754732|0.077124|4.559259|4.083966|0.114979|3.456833|2.774604|0.076334|2.514492|3.283048|0.060224|0.065816|2.407336|2.112781|2.494456|5.618112|8.864597|17.750021|8.962663|5.647499|4.956383|13.001679|5.856814|10.319845|10.324068|14.899417|0.073208|0.092087|0.075954|0.073988|0.075304|0.052865|0.042907|0.040080|0.043879|0.091208|0.102728|0.061946|0.067377|0.067617|0.054944|0.054863|0.071529|0.072257|0.214636|0.500000| |2.467713|5.152389|3.102381|5.019435|3.739490|0.126750|3.314431|2.730476|2.304562|2.135978|1.856421|1.737516|1.819209|2.086125|3.025810|0.057490|2.627482|2.927320|0.074477|5.084263|4.065830|0.096284|3.758338|2.932864|0.073652|2.799756|3.612546|0.065509|0.078135|2.510801|2.279874|2.701754|5.615363|4.958318|5.651422|8.945595|17.748079|8.884408|13.015506|5.866238|14.944979|10.355752|10.316105|0.062143|0.069646|0.065396|0.085937|0.102165|0.062184|0.048636|0.044024|0.047264|0.117163|0.101933|0.067093|0.081929|0.065641|0.057116|0.062018|0.084409|0.073660|0.107620|0.124587|0.500000| 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