Version2.0 2020-07-17T23:36:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 05-Jun-2020 #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]1C[C]2=C([C@@H]3[N@@]1[C@@H](C[C@@H](C3)[NH2]C1CC1)[C]1[CH][CH][C]([CH][CH]1)OC(F)(F)F)N[C]1[C]2[CH][CH][CH][CH]1 COC(=O)[C@@H]1CC2=C(N[C]3[CH][CH][CH][CH][C]23)[C@H]4C[C@H](C[C@@H]([C]5[CH][CH][C]([CH][CH]5)OC(F)(F)F)N14)[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 3975.3685313668 -1725.3842521 1-A 22093.1765 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 0.64660 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 2.80520 2.80939 2.82543 2.83296 2.84024 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 21.7048 23.2508 33.1058 37.6637 48.9732 54.2177 58.7466 70.4369 74.7650 83.0806 95.1310 115.5044 122.8916 132.6818 156.0188 164.9947 181.7830 192.9661 200.2379 218.5082 227.6348 238.4804 252.8949 285.7986 313.1996 323.9794 334.7460 361.2773 373.6377 374.8513 388.5736 403.6594 417.9023 421.8722 449.3911 469.2857 476.0219 483.5854 511.1532 522.3094 536.5406 556.8202 562.7407 570.6229 603.4408 615.1869 631.7747 633.1957 656.0223 671.7860 677.0658 701.2896 713.1129 717.7862 746.5280 748.9720 791.3304 811.9468 823.6050 827.0972 843.4894 849.9853 856.6836 868.6403 877.9227 906.1888 913.9774 923.4770 934.6717 948.5978 950.5912 956.9777 968.5618 976.3667 986.0970 1003.1164 1022.1014 1026.0765 1053.6565 1059.7288 1068.3727 1080.3677 1091.9756 1092.4730 1105.1265 1108.8183 1113.5591 1116.1094 1118.4371 1129.5836 1137.6623 1169.3243 1190.9921 1197.7130 1211.9846 1213.7761 1229.7289 1233.7576 1237.4655 1242.1165 1250.7997 1262.1319 1267.2007 1285.6785 1294.8893 1295.9455 1305.9055 1312.0858 1316.4398 1324.5885 1327.2216 1335.7921 1336.1512 1357.8300 1366.6737 1375.7933 1383.1822 1386.3770 1388.6000 1395.9732 1410.9924 1423.3258 1427.1939 1436.9885 1441.6875 1449.9102 1463.4341 1471.0775 1484.0723 1486.2695 1500.9170 1529.2639 1534.7773 1535.5508 1545.7174 1555.8977 1565.7918 1570.9459 1590.6625 1596.4079 1612.7414 1613.6575 1620.4604 1628.6141 1632.8001 1640.6646 1642.0475 1642.8645 1645.5515 1660.4780 1669.7228 1693.4829 1770.1693 1784.0903 1813.1066 1819.9275 1820.5119 1839.1818 1981.9586 3165.9007 3211.0825 3214.1552 3221.9323 3225.6766 3256.3808 3260.9408 3274.1295 3291.5026 3293.6297 3305.6013 3320.8057 3329.3534 3346.7499 3361.2915 3367.1912 3368.2335 3372.5918 3374.4547 3379.9524 3391.4357 3393.3295 3407.2207 3409.0832 3409.4926 3421.8281 3656.5950 3718.5572 3875.0905 7.3324 7.7066 10.6207 4.5590 4.3778 5.3108 3.4090 3.5075 5.7480 5.9400 6.2541 4.5326 3.6577 3.5427 4.2189 2.3241 2.2516 2.3797 4.2545 3.8882 5.4257 4.9546 4.5079 4.5133 3.4508 3.6050 3.8563 5.7470 5.7796 3.6904 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 5.4151 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 2.1133 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 1.3953 2.0221 2.4765 2.4156 2.8212 2.6476 1.8658 2.3680 2.9485 1.4046 1.6913 1.4862 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 10.3572 2.0899 2.9639 2.2150 11.4201 1.3833 1.5162 1.3038 1.5456 1.4476 1.3358 1.8678 3.6564 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 1.9433 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 3.6487 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 11.7288 2.3742 3.4030 2.5983 13.6310 1.6601 1.8446 1.5966 1.9144 1.8266 1.7032 2.4238 4.7589 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 6.5665 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 0.2147 0.1737 1.1379 1.2463 2.1642 0.2015 0.5312 1.5783 0.4915 0.3224 5.0576 3.5250 1.5944 0.5987 0.6517 0.6457 7.0345 5.2758 2.5529 2.4994 0.8290 6.6527 2.6524 16.0073 4.3743 2.3040 1.8895 61.0816 3.3096 94.3565 12.4089 6.3966 28.3089 1.5251 0.0706 1.5363 9.3314 1.6372 0.9384 4.1306 3.3339 1.9304 6.7466 9.6461 3.4149 12.0142 0.6748 1.8866 4.2894 11.9987 4.2559 15.6928 7.1034 4.1769 25.6238 2.6395 3.4423 2.2111 3.8924 20.3361 52.3198 21.4849 7.1988 13.8174 20.2795 16.8956 14.9828 5.3472 6.6316 0.6040 7.1725 0.4947 24.1230 5.7204 32.3532 18.4755 1.8113 7.4697 10.6209 1.1653 7.8226 7.2979 11.4131 25.8026 6.2937 0.2179 0.5823 8.3035 3.3482 35.9482 14.6080 3.1230 6.1573 28.2220 6.1352 13.9715 37.9657 1.2762 11.7931 3.0037 12.7945 27.7458 19.8436 1.0609 4.0804 53.6176 0.8919 24.8777 3.4252 2.4359 17.6551 30.2530 43.8496 120.6792 51.2693 20.6252 303.8179 31.6948 6.9727 325.5263 656.7337 12.0223 18.2930 22.3920 33.2749 32.5059 6.8665 383.3044 505.7999 56.1781 1.5640 29.6501 7.9087 77.0802 64.8986 37.9090 15.2214 94.3562 7.7975 23.1792 5.6314 0.3296 26.8587 14.9848 13.7920 5.5711 6.7153 7.2794 3.4094 6.6784 95.1790 4.8172 0.8890 7.5399 57.7351 19.0448 4.3336 210.2792 18.6947 13.5424 18.1667 25.7071 20.3667 7.0033 32.3347 16.9448 23.0390 8.8982 10.1477 3.2926 2.9398 22.6651 3.4111 1.6123 15.5858 11.1125 5.7352 27.3328 0.1093 27.1631 1.6218 1.6562 0.0305 1.1095 39.1793 51.5473 49.1118 0.9583 1.0118 0.1531 2.5483 1.1701 0.4367 2.0655 1.5697 2.7596 0.4922 3.5161 4.4527 0.5400 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 0.2030 1.4134 2.3161 0.8037 4.9821 0.4997 0.7529 2.4481 1.1455 0.0422 0.9712 2.4307 0.5140 0.5097 1.1222 3.1500 0.7202 1.9551 1.2700 5.0109 0.8972 0.1997 1.9285 5.1855 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 1.8269 7.3494 4.0894 0.2430 19.8871 5.8449 6.4852 7.9449 0.6893 3.6865 17.9043 3.0002 1.2585 3.7427 8.8559 0.7394 6.7560 13.2581 2.1632 7.7457 2.0818 3.0085 6.6640 1.0093 8.3551 15.8046 2.5314 5.0498 4.6211 10.2549 6.2171 12.3062 26.0216 0.5175 10.4263 12.4436 3.4326 16.5417 10.0336 3.8777 0.5330 11.0585 73.9564 5.7786 14.3195 14.1156 11.7508 8.9462 13.6035 34.8960 5.1780 4.4874 1.4599 2.1496 3.4964 13.9948 1.6480 7.3310 4.9887 1.6254 6.2402 2.0930 2.0812 21.6805 9.5100 13.7183 43.5786 19.8817 19.9568 17.9083 0.5827 8.3793 2.3817 3.5888 0.6475 76.6157 5.6232 163.6585 6.8422 46.1410 57.7738 1.6163 56.7135 26.0421 69.0737 67.5427 38.8607 42.5609 91.9170 27.3164 56.8333 54.0471 123.4718 48.8462 108.0549 36.6031 17.3968 113.4344 68.6345 35.4965 40.3772 81.5132 47.8435 299.6714 84.8258 130.0071 79.5508 52.6599 42.1082 25.5186 74.4924 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 0.4258 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 0.6834 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 12739.9065 30922.8993 39098.6501 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 2296.87 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 4555.02 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 17-Jul-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| 121.528020 76.833871 37.689517 70.601929 27 6 7 24 3 |36.858105| |13.379722|73.516695| |8.131045|25.788986|36.858105| |7.181325|15.312116|15.970469|73.516695| |5.156314|14.366227|12.465584|14.053386|36.858105| |4.837342|12.968562|9.118129|11.307907|17.643163|0.500000| |4.518768|11.857785|7.465638|9.528810|12.407474|0.248753|36.858105| |4.016410|9.398211|6.096862|8.918890|7.738553|0.156687|12.737091|36.858105| |3.480064|7.473672|4.424843|6.874433|4.936957|0.111788|7.095952|13.154319|36.858105| |3.194196|6.630682|3.663134|5.683964|3.971795|0.095879|5.579891|7.272644|13.644713|36.858105| |2.727055|5.386872|2.979784|4.810955|3.125729|0.077061|3.999450|5.011837|7.984425|13.841319|36.858105| |2.530012|4.904986|2.793666|4.663566|2.889554|0.070654|3.507605|4.554674|6.885359|7.885296|13.592574|36.858105| |2.651132|5.186930|3.069969|5.222580|3.182389|0.075929|3.776676|5.271682|7.811327|6.745883|7.862500|13.830408|36.858105| |3.087119|6.304745|3.860404|6.435775|4.123059|0.094293|5.077431|8.364148|13.635641|7.893300|6.934008|8.053801|13.700313|36.858105| |3.163835|6.527367|4.290328|7.446534|4.638083|0.102813|5.198111|8.493250|8.442225|5.333186|4.629723|5.146557|7.584526|13.747283|53.358707| |2.993063|5.955251|3.917556|7.161400|4.030814|0.091478|4.225369|6.052639|6.023648|4.309691|3.968241|4.578274|6.712051|9.125888|26.055036|0.500000| |3.713092|8.228436|5.833477|9.590929|6.947961|0.140324|7.699009|14.217830|8.496239|5.258992|4.175565|4.187820|5.294908|8.528050|18.713766|0.251690|36.858105| |3.654812|8.053906|6.295424|11.300843|7.725797|0.156954|6.366470|7.544692|5.142791|3.770089|3.146792|3.161723|3.816101|5.180477|10.198507|0.186255|12.713027|36.858105| |3.890112|8.172199|6.527374|13.692689|6.547463|0.138719|5.187232|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|12.115513|13.023540|0.255789|7.756495|6.819237|4.518185|3.533842|2.890806|2.783001|3.172440|4.121840|6.923254|0.125297|7.846911|12.981483|0.250411|53.358707| |3.561667|7.811106|6.077828|11.029888|7.641922|0.201231|5.018269|4.484368|3.363362|2.781214|2.368427|2.309270|2.597518|3.190280|5.239572|0.101056|5.095239|7.864305|0.201072|17.685682|36.858105| |3.815417|8.011042|6.377701|13.402939|6.572584|0.168032|4.415719|4.106494|3.173035|2.636672|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|5.412665|3.836088|7.287943|4.407655|0.109667|3.714091|3.910109|3.179185|2.595794|2.303116|2.354266|2.749133|3.307840|5.808629|0.119264|4.985258|7.660647|0.196761|9.016744|7.541599|0.190407|12.529975|36.858105| |2.690537|5.357115|3.801993|7.625465|4.060781|0.100741|3.382981|3.592450|2.982722|2.452452|2.202045|2.272337|2.660852|3.154038|5.536392|0.118672|4.589077|6.834688|0.208043|7.732599|6.671771|0.197659|8.827974|17.590408|0.500000| |2.829476|5.930985|4.225492|7.706339|5.069360|0.117867|4.571684|5.283822|4.158297|3.211984|2.801043|2.887445|3.492691|4.441305|8.550477|0.168266|7.637366|12.405573|0.247241|10.620260|6.526577|0.160499|7.594869|12.527567|0.245990|36.858105| |2.185862|4.373916|2.946848|5.492433|3.337453|0.086053|2.992610|3.161035|2.716756|2.286615|2.078448|2.145286|2.478175|2.865164|4.824645|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|4.167632|2.777964|5.195211|3.088150|0.078511|2.849441|3.111279|2.744776|2.304902|2.124152|2.231325|2.612370|2.982231|5.073979|0.108292|3.833063|4.738662|0.124739|5.474914|4.161919|0.109809|5.675331|9.203557|0.220515|7.429181|25.665413|0.500000| |2.109811|4.264171|2.837023|5.141004|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|4.676540|0.114361|7.136647|9.187870|0.181552|7.078539|25.670208|0.329431|0.500000| |1.992699|3.902774|2.581575|4.872780|2.827061|0.074983|2.511622|2.586511|2.263601|1.954175|1.795904|1.847165|2.094741|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|17.510532|0.259680|0.257536|36.858105| |1.730223|3.360120|2.166552|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|3.930555|3.224667|0.085808|4.336770|4.866430|0.127519|3.788691|10.146961|0.186239|0.196300|12.757649|36.858105| |1.861207|3.647016|2.371697|4.391737|2.623427|0.071777|2.337690|2.335745|2.049790|1.802412|1.654103|1.678487|1.867311|2.093456|3.304004|0.067878|2.629545|3.203492|0.085986|4.412395|3.828768|0.100015|5.466448|5.399870|0.137350|3.939728|10.087621|0.160028|0.201253|12.771667|12.734758|36.858105| |3.437849|7.491297|5.293423|8.981509|6.532642|0.217092|4.491219|3.724517|2.903053|2.511981|2.146543|2.054545|2.242661|2.680648|4.157790|0.079781|3.867037|5.013287|0.130318|10.359679|12.525509|0.249778|7.683966|4.957903|0.125394|4.410918|5.208776|0.091066|0.105519|3.494956|2.860163|3.475922|36.858105| |3.494180|7.184130|4.820898|8.610266|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|7.188887|7.569490|0.207992|5.459650|3.971073|0.107489|3.507501|4.363680|0.078008|0.086586|3.084527|2.572700|3.099985|13.739644|36.858105| |3.086657|6.166296|3.826779|6.636770|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|2.746424|7.890119|13.726799|36.858105| |2.769684|5.632035|3.414638|5.706424|3.800219|0.129849|3.120946|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|0.073244|2.523520|2.238259|2.678643|6.876727|7.994482|13.833689|36.858105| |2.739922|5.773667|3.564674|5.796047|4.299452|0.150175|3.579205|2.922257|2.416745|2.204445|1.906173|1.792746|1.895130|2.194382|3.230052|0.061571|2.850466|3.273374|0.083947|5.897036|4.994403|0.116753|4.390330|3.281281|0.082797|3.071090|3.917215|0.070288|0.083347|2.722634|2.411465|2.898356|7.892056|6.880070|7.918271|13.766475|36.858105| |3.011486|6.574958|4.319073|6.970053|5.664240|0.199067|4.403895|3.551780|2.818142|2.491834|2.124299|2.007803|2.158587|2.557633|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|3.207340|2.740268|3.322293|13.667601|7.964534|6.876241|7.991661|13.794522|36.858105| |2.443423|4.825280|2.821590|4.734689|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|4.032530|3.359393|0.087065|3.022437|2.440504|0.064494|2.278021|3.002876|0.055213|0.062497|2.174488|1.978216|2.326180|4.590089|5.226385|7.996793|13.796579|7.989939|5.230886|73.516695| |2.109644|4.099021|2.412316|4.128623|2.595302|0.082889|2.278063|1.982916|1.734069|1.626692|1.456564|1.385790|1.446758|1.616372|2.341090|0.045785|1.958663|2.182818|0.058732|3.528013|2.957583|0.077347|2.793246|2.284854|0.060593|2.102576|2.885252|0.053051|0.060164|2.135633|1.977421|2.336549|3.840753|4.289952|5.966663|8.144651|5.966595|4.295936|25.295617|36.858105| |1.975447|3.880098|2.309747|3.944958|2.548056|0.080580|2.267673|1.988585|1.741011|1.629824|1.461283|1.393608|1.457677|1.628193|2.363879|0.046144|1.972478|2.201768|0.058479|3.547758|2.964325|0.075822|2.909738|2.366912|0.061804|2.168061|3.046681|0.055662|0.064517|2.260653|2.120738|2.532420|3.787927|3.943194|4.986857|6.869824|6.181805|4.463788|15.386095|14.453242|97.533100| |1.942052|3.719571|2.145586|3.664511|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|1.865801|1.749423|2.025081|3.092461|3.405877|4.460767|5.549266|4.464591|3.411339|15.838152|14.637332|20.125628|97.533100| |2.077630|3.975935|2.366218|4.147039|2.490229|0.078023|2.155852|1.907597|1.670006|1.556321|1.401185|1.344758|1.412500|1.574855|2.300179|0.045414|1.914128|2.160047|0.059024|3.442622|2.962853|0.079461|2.828724|2.319661|0.062478|2.091609|2.934708|0.053845|0.060364|2.218393|2.046639|2.437822|3.780947|4.446268|6.167421|6.861023|4.977548|3.940313|15.385969|14.464162|20.213593|20.127089|97.533100| |17.647834|16.422293|7.194947|12.696191|4.684242|0.116327|4.246895|4.081095|3.642247|3.302818|2.866800|2.710188|2.871866|3.325048|4.636322|0.090962|3.880503|3.730654|0.113567|5.146267|3.381961|0.102104|2.709043|2.657245|0.076097|2.879519|2.990622|0.059466|0.058425|1.995118|1.729934|1.838166|3.131349|3.135931|2.744738|2.471474|2.466861|2.737801|3.890605|1.923046|4.093292|3.989435|4.293144|0.500000| |17.645201|16.417576|7.191367|12.733556|4.706876|0.127848|3.908901|3.472775|2.995683|2.740811|2.380717|2.242051|2.364097|2.724950|3.884423|0.076228|3.331122|3.444443|0.103618|5.134963|3.618692|0.110831|2.816539|2.633042|0.075275|2.724562|2.962328|0.057755|0.058004|2.016190|1.745803|1.893620|3.580601|3.830231|3.387474|2.939971|2.820566|3.060916|4.605557|2.231433|4.635807|4.607425|5.007774|0.299776|0.500000| |17.680850|16.900215|5.951617|9.170606|4.373781|0.118204|4.116651|3.628699|3.269485|3.135831|2.698892|2.459130|2.510357|2.861125|3.869617|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|1.705756|3.033061|3.083123|2.827942|2.599348|2.569382|2.754773|4.171453|2.026809|4.261161|4.256919|4.448750|0.298544|0.298537|0.500000| |5.094722|13.745820|7.075087|8.869630|8.844066|0.210999|17.611875|8.894943|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|3.291037|3.101906|0.080526|3.663699|3.494178|0.068389|0.072083|2.211759|1.935270|2.078756|3.902522|3.373404|2.983748|2.963070|3.303373|3.846839|4.554378|2.200900|4.865226|4.511000|4.667015|0.129257|0.117075|0.134819|0.500000| |3.690477|9.003688|5.514178|7.610726|8.890160|0.224328|17.544504|8.880272|6.004855|5.083926|3.744456|3.268869|3.456741|4.468828|6.166572|0.103663|6.216092|5.483370|0.122039|9.397256|4.751529|0.111536|3.934038|3.616982|0.089056|4.387176|4.088150|0.078759|0.087127|2.516310|2.200285|2.385710|4.465555|3.557395|3.126984|3.228713|3.862302|4.756111|4.864491|2.367108|5.389653|4.777837|4.961515|0.095804|0.091853|0.096164|0.303019|0.500000| |3.280238|6.904113|3.668362|5.544686|4.024665|0.100257|5.834191|6.441852|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|2.293655|2.559975|3.348271|1.685496|3.788572|3.538360|3.596540|0.091496|0.077789|0.091709|0.184275|0.152260|0.500000| |2.515710|4.885978|2.650607|4.286984|2.759931|0.069693|3.458234|4.035378|5.661807|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|3.130367|2.944376|2.997075|0.072761|0.061374|0.070498|0.101292|0.091836|0.215413|0.500000| |2.258525|4.290963|2.429268|4.107885|2.486365|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|2.532667|2.663562|0.056767|0.054395|1.706684|1.573993|1.556873|1.843035|1.683384|1.536460|1.516561|1.628861|1.804807|2.468533|1.285453|2.909116|2.714093|2.812514|0.067170|0.056215|0.061451|0.081124|0.076904|0.124010|0.215781|0.500000| |2.419451|4.644643|2.775608|4.848603|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|2.100615|1.902395|1.855515|2.104106|1.898287|1.692084|1.647356|1.773952|2.013436|2.638029|1.376852|3.125638|2.871229|3.043297|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|3.966808|3.737913|2.985474|2.522743|2.196342|2.163107|2.423501|2.897771|4.693345|0.090624|4.210845|5.723455|0.135045|9.531670|8.851014|0.174453|17.544172|8.906674|0.174076|6.823445|9.658549|0.148292|0.218072|5.612933|4.316647|5.487504|7.104567|4.905011|3.941998|3.926555|4.789700|6.901312|5.525744|2.884891|6.962834|5.453673|6.413730|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|6.854577|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|17.591983|8.816753|0.215403|5.515890|9.283450|0.141974|0.172201|6.688017|4.655396|6.419965|7.115902|5.703685|4.342952|3.954953|4.319385|5.646412|5.555636|2.955863|6.931038|5.534212|6.936468|0.069661|0.074075|0.063870|0.079166|0.091190|0.059753|0.049357|0.049056|0.058672|0.301620|0.500000| |2.634282|5.359463|3.697713|6.873719|4.159498|0.097698|3.939013|4.793831|4.079887|3.159787|2.839950|3.031743|3.787121|4.701297|9.497693|0.206713|7.005265|8.810965|0.213553|7.658254|4.882119|0.129029|5.515068|8.828771|0.215815|17.538145|9.501987|0.220783|0.171808|4.674431|3.684588|3.611929|3.558365|2.977050|2.474715|2.361929|2.613912|3.223369|3.591041|1.882137|4.353095|3.771260|4.232390|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|6.687696|4.881708|0.116916|4.714372|5.354437|4.257534|3.329170|2.882051|2.930121|3.482407|4.406621|7.920241|0.146339|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|3.868977|4.249803|3.315952|2.764266|2.726405|3.168435|4.080310|4.080688|2.121219|4.991202|4.206869|4.679130|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|2.775884|0.073220|2.433859|2.515307|2.207043|1.904771|1.756519|1.814025|2.062146|2.319343|3.783930|0.080699|2.958057|3.725276|0.106408|4.745293|4.110724|0.116347|5.638330|6.963513|0.217811|4.653421|12.270803|0.213671|0.180016|17.754097|8.545129|8.538067|3.407009|3.105970|2.639416|2.457740|2.588356|3.023067|3.772038|2.079667|4.870469|4.100115|4.923319|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|1.989764|3.720875|2.133172|0.057408|1.957754|2.015194|1.829308|1.623742|1.523745|1.574418|1.755389|1.916253|2.999307|0.063168|2.277793|2.655139|0.073083|3.464648|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|2.117218|2.051387|2.171133|2.422709|3.263384|1.847129|4.422739|3.708164|4.338448|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|3.826284|2.309989|0.061942|2.159684|2.236005|2.025736|1.789315|1.671586|1.724358|1.928094|2.119332|3.324716|0.068924|2.528664|2.925109|0.077412|3.812125|3.022283|0.079057|3.989135|4.510332|0.113967|3.750278|9.484767|0.185619|0.207050|8.591941|17.693576|8.616220|2.691789|2.391607|2.150773|2.131426|2.328299|2.641192|3.369500|1.889694|4.589422|3.786515|4.339773|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| |1.882095|3.734266|2.421624|4.395747|2.748883|0.076130|2.465169|2.428588|2.117462|1.866598|1.701306|1.711253|1.892803|2.133790|3.341372|0.067476|2.695450|3.262292|0.085087|4.634827|3.987210|0.099868|5.772628|5.273581|0.126127|4.003117|9.399963|0.147301|0.216905|8.597383|8.614177|17.704485|3.720979|3.220043|2.881580|2.890259|3.223080|3.716400|4.438021|2.507452|6.249142|4.853772|5.784291|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|3.528558|2.278951|4.251836|2.473255|0.068454|2.182455|2.156261|1.897718|1.682287|1.546786|1.564353|1.728238|1.927353|3.012127|0.062031|2.400493|2.906008|0.079598|4.063803|3.601104|0.096596|4.846942|4.566427|0.122620|3.404587|7.520191|0.126203|0.145657|8.660350|8.550886|17.735647|3.387442|3.144165|2.825276|2.721084|2.862691|3.196330|4.233709|2.428864|5.894274|4.722477|5.829695|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| |3.701092|7.299795|4.973142|9.645974|4.759004|0.144799|3.447947|3.025546|2.474365|2.178608|1.907345|1.847367|2.009379|2.341540|3.599475|0.071523|3.182249|3.972260|0.116279|6.756257|7.033718|0.232180|5.119686|3.959386|0.112629|3.462007|4.300483|0.077815|0.083097|3.077285|2.538387|3.010627|8.914553|17.716960|8.948002|5.680652|4.955821|5.651742|7.513865|3.631227|7.477044|6.740776|8.763709|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| |2.957700|5.668012|3.420922|6.064410|3.424141|0.110391|2.755288|2.376385|2.022009|1.853628|1.641420|1.569137|1.662074|1.887968|2.787900|0.054945|2.386205|2.754732|0.077124|4.559259|4.083966|0.114979|3.456833|2.774603|0.076334|2.514492|3.283048|0.060224|0.065816|2.407336|2.112780|2.494455|5.618112|8.864597|17.750021|8.962663|5.647499|4.956383|13.001671|5.856824|10.319871|10.324065|14.899473|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|5.019436|3.739489|0.126750|3.314431|2.730476|2.304562|2.135978|1.856420|1.737516|1.819209|2.086125|3.025810|0.057490|2.627482|2.927320|0.074477|5.084263|4.065830|0.096284|3.758339|2.932864|0.073652|2.799756|3.612546|0.065509|0.078135|2.510800|2.279874|2.701754|5.615363|4.958318|5.651423|8.945595|17.748078|8.884408|13.015513|5.866228|14.944923|10.355754|10.316078|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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