Version2.0 2020-04-08T06:35:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 26-Jan-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(cc4)OC(=O)c5ccc(cc5)C(C)(C)C)O)C1 C08927615 RHF 6-31G(d) (6D,7F) CC(C)[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(cc4)OC(=O)c5ccc(cc5)C(C)(C)C)O)C1 C01[X(C29H34N3O3S1)] 204 C1 612 O=C(c1ccc(cc1)C(C)(C)C)Oc1ccc(cc1)[C@@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)C(C)C O=C(c1ccc(cc1)C(C)(C)C)Oc1ccc(cc1)[C@@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)C(C)C CC(C)[NH+]1CCc2c(C1)sc3N[C@@H](N=C(O)c23)c4ccc(OC(=O)c5ccc(cc5)C(C)(C)C)cc4 InChIKey=AJSIBJJWQSSBCN-RUZDIDTESA-O InChI=1S/C29H33N3O3S/c1-17(2)32-15-14-22-23(16-32)36-27-24(22)26(33)30-25(31-27)18-8-12-21(13-9-18)35-28(34)19-6-10-20(11-7-19)29(3,4)5/h6-13,17,25,31H,14-16H2,1-5H3,(H,30,33)/p+1/t25-/m1/s1 InChI=1/C29H33N3O3S/c1-17(2)32-15-14-22-23(16-32)36-27-24(22)26(33)30-25(31-27)18-8-12-21(13-9-18)35-28(34)19-6-10-20(11-7-19)29(3,4)5/h6-13,17,25,31H,14-16H2,1-5H3,(H,30,33)/p+1/t25-/m1/s1/fC29H34N3O3S/h32-33H/q+1 CC(C)[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(cc4)OC(=O)c5ccc(cc5)C(C)(C)C)O)C1 C01[X(C29H34N3O3S1)] 204 C01 612 O=C(c1ccc(cc1)C(C)(C)C)Oc1ccc(cc1)[C@@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)C(C)C OC1=N[C@H](N[C@H]2[C@@H]1C1=C(S2)C[NH](CC1)C(C)C)c1ccc(cc1)OC(=O)c1ccc(cc1)C(C)(C)C CC(C)[NH]1CCC2=C(C1)S[C@H]3N[C@@H](N=C(O)[C@@H]23)c4ccc(OC(=O)c5ccc(cc5)C(C)(C)C)cc4 InChIKey=IGRUDTYNPHITFG-RGSZASNESA-N InChI=1S/C29H36N3O3S/c1-17(2)32-15-14-22-23(16-32)36-27-24(22)26(33)30-25(31-27)18-8-12-21(13-9-18)35-28(34)19-6-10-20(11-7-19)29(3,4)5/h6-13,17,24-25,27,31-32H,14-16H2,1-5H3,(H,30,33)/t24-,25-,27-/m1/s1 InChI=1/C29H36N3O3S/c1-17(2)32-15-14-22-23(16-32)36-27-24(22)26(33)30-25(31-27)18-8-12-21(13-9-18)35-28(34)19-6-10-20(11-7-19)29(3,4)5/h6-13,17,24-25,27,31-32H,14-16H2,1-5H3,(H,30,33)/t24-,25-,27-/m1/s1/f/h33H 3781.8177237258 -1903.2444488 1-A 35715.6589 134 478 612 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.09484 -20.69332 -20.67408 -20.60472 -15.84428 -15.69463 -15.62672 -11.44661 -11.44525 -11.44013 -11.43847 -11.43720 -11.43590 -11.39743 -11.38539 -11.38331 -11.37627 -11.36956 -11.36839 -11.36382 -11.33301 -11.31164 -11.30901 -11.30341 -11.30113 -11.29967 -11.29699 -11.29256 -11.29111 -11.29070 -11.28933 -11.27774 -11.27737 -11.25592 -11.25571 -11.25550 -9.10477 -6.78739 -6.78643 -6.78444 -1.53782 -1.52764 -1.48764 -1.43198 -1.40332 -1.30578 -1.28731 -1.23575 -1.22854 -1.21704 -1.20543 -1.16551 -1.15364 -1.11960 -1.11373 -1.10030 -1.09243 -1.07517 -1.07050 -1.05999 -1.02086 -1.00349 -0.98026 -0.97894 -0.97845 -0.96106 -0.94699 -0.92118 -0.91512 -0.89444 -0.87675 -0.87170 -0.84237 -0.83528 -0.83250 -0.82022 -0.80235 -0.80050 -0.78679 -0.78332 -0.77870 -0.77212 -0.76268 -0.75083 -0.74659 -0.73834 -0.73362 -0.72163 -0.71548 -0.70507 -0.70395 -0.69587 -0.69298 -0.69090 -0.69016 -0.68175 -0.67956 -0.67745 -0.66809 -0.66571 -0.65825 -0.65575 -0.65084 -0.64773 -0.64713 -0.64325 -0.63805 -0.63529 -0.63005 -0.62583 -0.61071 -0.59605 -0.59402 -0.59235 -0.58045 -0.57488 -0.56474 -0.56160 -0.55350 -0.55081 -0.54736 -0.52732 -0.51418 -0.51077 -0.50666 -0.50333 -0.50208 -0.49754 -0.45916 -0.40882 -0.39404 -0.38918 -0.38692 -0.38120 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.01916 0.03624 0.04560 0.04784 0.05839 0.07148 0.07886 0.09292 0.09454 0.10365 0.11066 0.12237 0.12760 0.13684 0.14762 0.15732 0.16055 0.16546 0.17574 0.17796 0.17965 0.18439 0.18590 0.18858 0.19496 0.20564 0.20938 0.21364 0.21495 0.22476 0.22565 0.22843 0.23606 0.23909 0.24098 0.24407 0.24840 0.25399 0.25852 0.26216 0.26443 0.26986 0.27211 0.27841 0.28310 0.28741 0.30008 0.30633 0.31118 0.31147 0.31164 0.32383 0.32924 0.33081 0.33795 0.34444 0.35016 0.35322 0.35681 0.35910 0.36557 0.36978 0.38958 0.39419 0.39898 0.40574 0.40654 0.41936 0.42827 0.43509 0.44207 0.44596 0.45515 0.46530 0.47553 0.47880 0.49250 0.49877 0.52310 0.53640 0.54573 0.55088 0.55366 0.55774 0.56005 0.57729 0.58824 0.59415 0.60702 0.61837 0.63237 0.63454 0.63600 0.64374 0.65288 0.65829 0.66197 0.66864 0.67300 0.67511 0.68503 0.68981 0.69332 0.69521 0.70067 0.70892 0.71253 0.71605 0.72117 0.72859 0.73550 0.74130 0.74607 0.74843 0.75405 0.75574 0.75970 0.76408 0.76556 0.77727 0.77779 0.78034 0.78524 0.78807 0.79355 0.79492 0.80259 0.80840 0.81654 0.82142 0.82393 0.83677 0.83899 0.84788 0.85414 0.85746 0.86488 0.86979 0.87555 0.87910 0.88536 0.88904 0.89599 0.90530 0.90836 0.91711 0.92440 0.92840 0.93200 0.93976 0.94366 0.95828 0.96263 0.96876 0.97729 0.98037 0.98677 0.98735 0.98903 0.99580 0.99950 1.00043 1.00581 1.01029 1.01449 1.01953 1.02302 1.02716 1.03922 1.04259 1.04581 1.05135 1.05334 1.05495 1.05654 1.06213 1.06354 1.06435 1.07142 1.07477 1.07689 1.07932 1.08109 1.08672 1.08713 1.08923 1.09802 1.10420 1.10659 1.11348 1.11642 1.11896 1.13078 1.13178 1.13272 1.13677 1.14199 1.14467 1.15069 1.15414 1.15880 1.16274 1.16699 1.17709 1.18016 1.18116 1.18537 1.19047 1.19828 1.19990 1.21124 1.22112 1.22543 1.23031 1.23986 1.24398 1.24757 1.26076 1.26708 1.27334 1.27754 1.28858 1.29634 1.32028 1.33194 1.33566 1.33893 1.35022 1.35173 1.36461 1.37374 1.38296 1.38577 1.39640 1.39929 1.41162 1.41877 1.44128 1.44765 1.45589 1.47016 1.47144 1.47556 1.50757 1.51046 1.51923 1.52145 1.54319 1.54378 1.55801 1.56225 1.56717 1.57645 1.57756 1.61600 1.62798 1.63740 1.64281 1.66258 1.66977 1.67381 1.67925 1.68005 1.69743 1.70217 1.71288 1.71749 1.72373 1.73541 1.74082 1.74518 1.75143 1.76217 1.76660 1.78526 1.79857 1.81036 1.82592 1.83166 1.84109 1.84663 1.85874 1.87166 1.88129 1.88740 1.89662 1.91467 1.92405 1.93176 1.94078 1.94486 1.96655 1.97410 1.97429 1.98770 1.99137 1.99394 2.00399 2.02421 2.03054 2.04106 2.04530 2.04760 2.05346 2.07475 2.07538 2.08665 2.09383 2.09547 2.10633 2.10978 2.11726 2.11831 2.12664 2.13847 2.14175 2.14715 2.14990 2.15267 2.17983 2.18361 2.18972 2.19154 2.20253 2.20339 2.20781 2.21822 2.22977 2.23572 2.24897 2.25636 2.25811 2.26502 2.27722 2.28780 2.29843 2.31356 2.31938 2.33593 2.34337 2.34701 2.35221 2.35343 2.36126 2.36360 2.37629 2.38684 2.39668 2.40422 2.40864 2.41384 2.42017 2.43012 2.43178 2.44180 2.45576 2.45918 2.46056 2.46599 2.46669 2.47293 2.48626 2.50975 2.52388 2.53522 2.54201 2.55334 2.56045 2.56411 2.56826 2.57070 2.57742 2.58210 2.58320 2.59258 2.59327 2.60810 2.60992 2.61297 2.61916 2.63170 2.63636 2.64457 2.66723 2.67955 2.69584 2.71318 2.73114 2.74605 2.75969 2.76914 2.77238 2.78081 2.79161 2.79929 2.81713 2.82950 2.83500 2.85475 2.86464 2.86678 2.87467 2.88225 2.90269 2.91060 2.91833 2.92681 2.93878 2.94401 2.95846 2.98934 2.99591 3.00090 3.01399 3.03307 3.03705 3.03848 3.05013 3.06600 3.07205 3.11303 3.11674 3.13818 3.14897 3.15732 3.18219 3.18680 3.19991 3.22694 3.24069 3.24505 3.27700 3.30514 3.32851 3.39750 3.43283 3.53797 3.56596 3.60652 3.65515 3.78128 3.80780 4.23658 4.27592 4.28519 4.40905 4.41680 4.42757 4.46733 4.47246 4.48692 4.49246 4.50530 4.50772 4.52216 4.55504 4.56405 4.56930 4.59583 4.60229 4.63133 4.66776 4.69733 4.70832 4.71614 4.72840 4.75409 4.77186 4.78114 4.78708 4.83513 4.85770 4.94461 5.01429 5.05279 5.07530 5.14775 5.17175
10.89426
23.0003 8.4069 0.1906 24.4893 |XX|YY|ZZ|XY|XZ|YZ| -8.5028 -166.3769 -201.3776 65.3096 6.2710 4.4357
|XX|YY|ZZ|XY|XZ|YZ| 116.9163 -40.9578 -75.9585 65.3096 6.2710 4.4357
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 725.7279 132.9253 24.6133 254.7283 524.5030 62.5512 104.6551 -22.1610 11.5945 18.1796
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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 5.4028 9.2349 16.9221 27.3777 30.4443 42.0028 46.4970 53.1981 65.4611 77.9080 82.7867 89.5094 115.7122 141.4557 150.3794 174.9066 181.4665 205.0915 206.7809 217.4930 234.0599 252.4278 258.9829 263.0612 280.2526 281.5075 286.0598 305.5832 314.2921 325.1562 346.6498 353.8340 359.1079 368.6881 370.6706 378.6281 389.3295 410.5945 415.4251 428.7148 443.9911 452.0502 460.1696 462.1822 482.1962 486.8196 500.1524 519.5465 520.9805 557.2918 570.2282 582.2333 598.0337 602.9820 611.5497 616.0997 624.3857 638.2566 671.0129 684.6145 697.3171 700.9952 707.0084 771.7628 786.1939 789.9576 802.2529 830.6145 834.1759 862.0359 879.2131 900.2496 910.9656 913.5393 925.5195 938.3316 945.6928 957.4364 967.5671 996.2082 1001.6182 1013.9257 1021.3415 1026.3789 1029.6764 1040.4744 1048.5461 1052.8960 1057.7849 1068.5591 1080.0366 1098.2729 1104.4081 1109.1892 1109.5490 1112.3011 1117.7411 1122.1776 1141.1702 1153.5535 1154.3302 1171.5888 1190.5956 1194.9104 1204.4335 1214.9756 1235.1913 1245.0816 1264.4930 1279.0566 1284.3486 1293.4879 1297.8668 1308.6978 1318.2297 1319.5506 1321.5868 1349.9896 1368.7831 1373.8125 1376.2143 1382.7801 1409.4585 1414.1994 1421.8380 1428.6367 1448.5842 1460.4137 1464.6992 1465.7080 1478.8931 1493.1709 1504.1908 1533.3769 1537.8343 1550.2015 1554.8380 1555.7333 1567.1340 1572.0659 1575.9973 1587.7340 1588.6713 1591.7061 1600.2130 1609.6888 1623.4321 1626.2615 1631.2426 1633.9203 1638.0991 1641.0718 1644.5314 1647.3649 1651.4020 1654.1558 1657.9002 1661.4562 1667.4178 1668.1357 1675.3376 1689.5269 1694.8784 1760.4974 1786.1145 1788.5836 1814.5936 1821.1024 1920.5331 1998.0576 3205.0110 3205.6456 3215.0432 3219.2313 3226.3414 3234.5545 3267.1573 3267.8168 3267.8554 3272.3606 3273.0762 3273.8155 3278.7967 3279.3630 3283.0139 3285.7457 3291.5517 3303.8250 3305.5637 3310.8723 3315.2363 3329.3741 3348.2769 3382.9006 3384.5931 3384.6755 3400.3277 3403.3811 3406.6103 3407.9598 3421.5639 3682.4225 3875.4960 4043.3046 4.8438 3.9007 5.2305 3.9873 4.6882 3.4811 4.6210 3.9582 3.8327 5.4617 4.4081 5.2778 4.8151 5.6670 4.5113 4.6204 3.3586 4.0464 3.2273 4.5311 3.6920 1.5560 1.3119 1.8096 1.8734 1.3223 1.5753 2.4639 2.5093 3.2158 3.4299 3.6032 1.4712 1.4273 1.6119 3.7794 3.7995 3.9429 4.5352 3.0672 4.1421 5.6714 2.9283 3.0175 3.6141 3.6576 2.8365 4.3107 4.6650 3.8489 3.1759 1.4611 4.9654 2.9981 3.3877 3.6389 3.7106 3.7303 5.4666 4.2228 7.0847 6.9936 4.6523 4.2792 4.9712 3.3908 5.8400 4.3722 6.6806 4.6647 3.0158 2.1284 3.0637 3.7400 2.7334 1.6616 2.4377 1.2862 1.7167 3.2800 3.3106 1.7067 1.7133 1.9608 1.4607 2.0485 3.0858 1.1941 2.5528 1.6932 1.4591 3.3547 1.4539 1.4136 2.5227 3.1961 2.5899 1.3550 1.4479 1.3881 2.6123 3.1889 4.8160 2.0185 2.1407 1.9891 2.1453 1.7610 1.9355 2.8005 2.6221 3.1307 1.1663 1.3522 1.6697 1.6018 1.9638 2.6282 3.0523 2.0317 2.7166 2.0288 1.7077 2.8165 5.4965 1.3296 1.3048 1.3309 1.7235 1.3347 1.3811 1.3919 1.2905 1.2994 1.4037 1.4872 2.4377 1.2338 2.7555 1.9776 1.3157 1.2199 1.4073 1.2845 2.2571 1.3157 1.0483 1.1048 1.0497 1.0481 1.0549 1.0727 1.0794 1.0689 1.0656 1.4276 1.0512 2.2506 1.1133 1.0631 2.2199 2.2840 2.4855 5.9970 6.5475 7.3928 5.3113 5.6241 9.3740 12.9207 1.0360 1.0361 1.0373 1.0403 1.0724 1.0375 1.1037 1.0861 1.1035 1.0637 1.0880 1.1036 1.1026 1.1028 1.1018 1.0645 1.1001 1.1039 1.0935 1.1031 1.1014 1.1085 1.1111 1.0896 1.0892 1.0892 1.0965 1.0896 1.0959 1.0950 1.0943 1.0778 1.0793 1.0651 0.0001 0.0002 0.0009 0.0018 0.0026 0.0036 0.0059 0.0066 0.0097 0.0195 0.0178 0.0249 0.0380 0.0668 0.0601 0.0833 0.0652 0.1003 0.0813 0.1263 0.1192 0.0584 0.0518 0.0738 0.0867 0.0617 0.0760 0.1356 0.1460 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6.2730 6.3175 6.3519 6.5772 6.3951 6.9414 6.8333 6.9432 6.7109 6.8671 6.9688 6.9836 6.9878 6.9969 6.7712 7.0226 7.0992 7.0399 7.1244 7.1322 7.2394 7.3392 7.3468 7.3517 7.3518 7.4697 7.4359 7.4935 7.4929 7.5484 8.6114 9.5506 10.2594 3.1042 1.2837 0.1074 1.5719 0.6531 0.4582 0.5107 0.0584 0.5342 0.5741 0.4715 0.8352 0.2612 0.2229 3.3261 1.2079 9.9922 0.9827 1.6717 6.1836 1.4740 1.1310 1.2377 1.5933 3.4165 1.4074 1.7913 0.5105 19.2004 46.2071 0.8570 12.8049 98.5827 2.9924 2.0593 6.5975 0.9493 3.7589 2.5387 1.6734 5.9068 13.4585 0.1932 0.4162 1.3644 2.5531 0.2283 10.0599 2.2695 2.3270 19.9212 75.8340 8.0324 8.4328 1.8019 7.2886 0.6879 19.9228 1.1992 31.3307 2.1129 2.7927 10.3477 13.2271 24.9866 26.7443 8.7058 16.3968 9.9551 27.7791 43.6180 1.5774 7.0080 1.3854 12.2056 6.9449 3.2134 1.4205 14.7393 59.3418 40.6334 2.0099 0.4497 10.1074 7.7607 3.3812 30.1310 0.1821 15.6929 4.0130 0.9008 58.5986 1.3339 2.1828 29.6434 14.3130 2.9244 0.0046 2.9841 0.0072 25.3879 101.9713 57.0457 4.7329 17.4110 52.1513 54.1783 11.5654 43.5303 11.4708 26.8245 6.5841 25.8639 5.7543 13.2894 39.4654 90.5883 1.8308 86.2065 137.6635 123.2326 16.3247 116.0449 239.6198 1059.2256 12.4904 4.6348 12.8593 30.7183 3.6939 20.4296 108.6088 1.5532 9.1195 68.5138 10.5444 35.2925 3.2138 40.3749 32.2797 19.3781 1.4406 12.2027 65.8335 46.0320 40.2052 3.5048 5.6649 0.0023 0.0345 1.1622 19.8892 9.8646 2.1750 6.2811 72.3045 5.6807 114.3646 38.9208 8.0350 145.1842 40.7866 75.4524 13.9664 34.2027 126.7232 126.5220 16.3039 767.2139 428.7684 26.3366 33.9155 22.6175 10.0380 9.1878 3.1107 4.4231 3.6106 6.2070 15.0948 32.2657 27.6673 97.9579 30.0897 78.9757 10.8392 17.9631 0.3951 1.2511 12.5439 27.3113 3.2559 5.4990 14.1470 16.2763 7.7583 6.1483 4.6631 6.2655 7.6693 8.3147 35.8901 90.2838 152.3158 1.8517 1.8693 2.3704 4.8716 0.6470 1.0627 2.8617 1.0881 1.3746 2.3640 0.4333 0.4111 0.9793 0.8917 1.2347 1.3695 1.0682 0.5433 2.8902 0.5059 0.2745 0.4071 0.4700 0.7284 0.7211 0.4671 1.4970 0.4603 2.3258 0.6452 0.4375 0.4839 0.2847 0.8532 0.5509 1.0869 0.7841 1.0796 1.9057 0.2730 1.6628 2.5872 0.0350 0.3569 1.1731 3.1688 1.9354 1.4327 1.4612 2.3599 2.0793 4.7604 2.0383 0.1812 3.9490 1.3767 1.5744 4.2680 4.4043 6.3410 10.8281 4.4099 11.0194 1.0607 15.7760 0.0659 2.7100 4.7744 6.9703 1.9512 11.4793 9.2475 31.5113 7.1180 1.9623 2.9448 4.4502 2.3548 0.7321 1.0848 31.4844 9.2432 8.1874 8.2455 5.1980 1.8990 2.4442 0.0227 4.7616 5.3489 2.3095 6.9910 0.5485 3.2259 8.8121 1.2424 1.4630 0.3350 5.8345 3.8871 5.7684 1.2930 20.9433 1.4367 0.6735 0.9717 8.3247 5.6703 2.5926 2.3819 2.7961 5.9454 6.1532 11.0376 3.1127 10.4276 14.2494 9.0904 2.3878 9.7530 15.4942 7.3896 13.7236 9.5329 139.6119 25.4474 1.5958 39.2313 19.2322 3.6809 5.5749 13.0945 21.3511 2.7352 19.3471 5.2619 43.5997 1.6729 13.6839 2.7930 1.8485 2.1078 43.0717 6.3773 57.9905 4.8332 20.2305 14.4101 13.7824 12.2746 20.1173 21.9924 7.4067 3.3580 21.1381 46.2420 20.4477 106.1867 8.0812 3.3458 3.6417 8.3355 2.0319 3.5983 27.6775 32.5024 333.7093 12.9274 14.8599 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MUNgauss RevisionA2.0 retrievium 08-Apr-2020 DUDE CC(C)[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(cc4)OC(=O)c5ccc(cc5)C(C)(C)C)O)C1 C08927615 RHF 6-31G(d) (6D,10F) C1 504.232089 |X|Y|Z| 68.033340 172.542167 36.276468
75.233976 27 6 7 8 16 22 3 1 1
|36.858105| |12.498670|36.858105| |7.501289|12.486788|36.858105| |7.507881|12.484881|7.612105|53.358707| |5.661806|9.339648|7.394514|25.689449|0.500000| |6.124084|7.508920|4.941642|17.205733|0.260277|36.858105| |4.157546|4.953130|3.863954|10.408881|0.208705|12.498461|36.858105| |3.782802|4.406904|3.719903|9.255389|0.188609|7.638744|12.653128|36.858105| |4.261696|4.963901|4.331522|10.689111|0.205350|6.870811|7.666090|14.180499|36.858105| |3.221272|3.554847|3.395586|6.370138|0.128917|4.213082|4.720865|7.365388|10.848259|388.023441| |2.752174|3.041728|2.831159|5.414480|0.112897|3.981820|5.051592|8.184336|7.704850|78.099020|36.858105| |2.954474|3.323018|2.966598|6.162558|0.129492|4.919846|7.268211|13.272264|8.238658|52.453418|13.958151|36.858105| |2.504942|2.764657|2.481081|4.819698|0.101532|4.001072|5.756030|7.202723|5.101560|34.429165|8.014716|13.084980|36.858105| |2.170235|2.365870|2.177914|3.970507|0.083782|3.176072|4.182436|5.059025|4.062933|30.274892|6.932240|7.949710|15.184381|53.358707| |2.079047|2.265940|2.142221|3.761281|0.079741|2.863537|3.581310|4.528014|3.986496|33.453190|7.906096|6.831393|8.157485|17.920106|36.858105| |1.898106|2.034531|1.929972|3.303253|0.069164|2.519257|3.052412|3.714719|3.367872|28.334622|5.911238|5.140249|6.084453|12.670849|17.625725|0.500000| |2.309740|2.507912|2.378757|4.234415|0.088525|3.134495|3.839031|5.296232|5.012315|49.429218|14.224564|8.054990|7.072836|10.755957|12.968339|0.258395|53.358707| |1.957278|2.170158|2.098025|3.545859|0.077210|2.632749|3.233475|3.915504|3.530748|28.907164|5.848089|5.313541|5.930169|10.618248|12.445457|0.247495|10.359799|36.858105| |1.775769|1.961168|1.893014|3.140157|0.068399|2.366863|2.879298|3.274613|2.917586|22.558715|4.232693|4.183397|4.986572|8.877123|7.584556|0.187661|6.856927|13.682105|36.858105| |1.662170|1.845026|1.808555|2.900021|0.063765|2.152599|2.553138|2.826809|2.577205|19.659897|3.432979|3.398625|3.816393|6.128390|5.018299|0.128476|5.276182|7.898058|13.797566|36.858105| |1.688382|1.890274|1.888480|2.954935|0.065642|2.136762|2.489554|2.783517|2.613633|20.244107|3.384416|3.255665|3.421284|5.213605|4.423870|0.111296|5.089004|6.861653|7.978909|13.772736|36.858105| |1.836763|2.068868|2.086135|3.273246|0.073028|2.317470|2.696074|3.130100|3.012955|24.342284|4.034379|3.689299|3.664914|5.479681|4.963349|0.120257|6.091227|7.890608|6.885544|7.940856|13.834856|36.858105| |1.993883|2.236898|2.218374|3.631793|0.080252|2.593021|3.092084|3.778318|3.603064|30.632351|5.561589|4.773383|4.673782|7.208831|7.427208|0.164958|9.032697|13.749347|7.979506|6.896505|7.987240|13.734449|36.858105| |1.554025|1.735532|1.752355|2.657047|0.058989|1.910568|2.175464|2.371523|2.255947|17.174283|2.747035|2.671215|2.774570|4.111623|3.353958|0.086879|4.024075|4.589674|5.248663|8.055624|13.850712|7.945805|5.213607|73.516695| |1.580275|1.782538|1.817721|2.703428|0.060677|1.926034|2.169360|2.323512|2.220523|16.499392|2.568382|2.540889|2.590601|3.706620|2.932143|0.074943|3.628519|3.816932|4.167272|5.663334|8.088127|6.227142|4.373165|25.179948|36.858105| |1.728722|1.980349|2.027200|3.021276|0.068913|2.134854|2.413829|2.574457|2.453396|17.896274|2.766972|2.777117|2.784149|3.881562|3.025334|0.075447|3.800953|3.904237|4.098571|5.206740|7.105053|6.259698|4.552320|15.226315|16.044288|73.516695| |1.424309|1.591205|1.630464|2.369195|0.052687|1.689063|1.867756|1.972057|1.901028|14.051056|2.143561|2.121750|2.162968|3.081966|2.409864|0.063001|3.022207|2.984292|3.252683|4.187669|5.224629|4.320390|3.311154|14.418999|12.852696|14.280770|36.858105| |1.408040|1.578158|1.629823|2.319256|0.051737|1.644599|1.794331|1.866454|1.808206|13.140722|1.966904|1.965871|1.982973|2.771509|2.131529|0.055550|2.720108|2.558687|2.728693|3.329547|3.958691|3.505223|2.820894|9.345353|7.720281|11.953656|13.683891|36.858105| |1.285725|1.427577|1.475621|2.074307|0.045865|1.474326|1.591219|1.644900|1.600946|11.623917|1.724849|1.721795|1.738775|2.430067|1.860892|0.049099|2.388535|2.182292|2.322419|2.763536|3.159030|2.843603|2.367860|7.128431|5.091203|8.046397|7.930243|13.833525|36.858105| |1.196801|1.316495|1.354403|1.913495|0.041956|1.367151|1.476017|1.532449|1.492347|10.939280|1.629911|1.616336|1.643737|2.322417|1.788092|0.047795|2.284596|2.087507|2.240498|2.667494|2.998100|2.670821|2.241180|6.787468|4.436721|6.710272|6.773848|7.862057|13.613920|36.858105| |1.208399|1.326071|1.356893|1.944477|0.042535|1.394606|1.518725|1.592188|1.545973|11.468195|1.729528|1.702926|1.745258|2.500892|1.946979|0.052391|2.459584|2.305877|2.511237|3.062698|3.463970|2.994126|2.471583|8.201260|5.036263|7.093828|7.922839|6.902900|7.992141|13.695423|36.858105| |1.308638|1.444558|1.474224|2.142778|0.047111|1.536782|1.693274|1.791803|1.731267|12.927595|1.975874|1.939752|1.994712|2.881629|2.267081|0.060548|2.829935|2.769599|3.056874|3.907462|4.630965|3.808694|3.006886|12.344800|7.565239|9.372950|13.749537|7.961684|6.906446|7.863096|13.743144|36.858105| |1.099418|1.200821|1.236159|1.729325|0.037684|1.237205|1.323454|1.365904|1.334987|9.751491|1.440886|1.430249|1.452423|2.044194|1.564668|0.042104|2.013764|1.789292|1.905786|2.208427|2.419961|2.202360|1.900931|5.208878|3.267445|5.169734|4.379910|4.984896|7.495900|12.390232|7.403813|4.949110|36.858105| |1.089243|1.189061|1.234829|1.700206|0.037032|1.206333|1.278883|1.321330|1.303588|9.532011|1.388806|1.372158|1.377425|1.925378|1.478817|0.039716|1.929607|1.677537|1.753834|1.999855|2.213549|2.073313|1.801620|4.662804|2.936877|4.783941|3.762726|4.388327|6.229100|7.581714|5.274975|4.006386|12.358870|36.858105| |1.033597|1.120859|1.148994|1.615704|0.034990|1.160701|1.242181|1.286443|1.257742|9.250673|1.371001|1.354432|1.382122|1.960158|1.505565|0.040940|1.932820|1.710754|1.828785|2.105834|2.272437|2.065029|1.801056|4.826704|2.882180|4.516937|3.693902|3.828043|4.937709|7.457141|6.592746|4.457353|12.400666|7.650354|36.858105| |1.076154|1.174896|1.204298|1.685368|0.036711|1.212784|1.295046|1.321885|1.284588|9.270457|1.372251|1.376707|1.404781|1.966131|1.484371|0.039878|1.905297|1.682087|1.800964|2.068061|2.217034|2.012151|1.763080|4.666219|2.936994|4.781013|3.763080|4.388271|6.228826|7.581873|5.275623|4.007094|12.358844|7.563920|7.650226|36.858105| |2.533034|2.780343|2.434387|4.780832|0.099765|4.244041|6.306572|6.358753|4.441824|27.554880|5.358595|8.085337|14.281003|11.526989|5.327278|0.124181|6.463795|4.396809|4.092464|3.321204|2.964045|3.059768|3.638123|4.431347|2.374482|4.546985|2.018612|1.877813|1.659865|1.566125|1.647961|1.862328|1.393833|1.319594|1.324493|1.363117|73.516695| |6.127482|7.431796|6.168176|17.277662|0.261925|7.745280|6.345457|7.530614|12.717837|47.597184|4.830322|5.068418|3.713074|4.214134|3.038418|0.074036|4.936709|2.797376|2.402391|2.189259|2.244221|2.546049|2.900345|3.545322|1.997803|3.927169|1.743437|1.686587|1.508016|1.401471|1.435933|1.588316|1.264704|1.245378|1.188465|1.221630|6.168872|36.858105| |17.588919|8.969989|6.894036|7.516689|0.127616|4.730028|3.447419|3.139319|3.457389|19.547883|2.389240|2.543415|2.207286|2.641954|1.866181|0.047686|2.787591|1.775824|1.627986|1.538336|1.566093|1.691938|1.813570|2.588155|1.487831|2.886228|1.352951|1.346373|1.236719|1.151021|1.156637|1.245135|1.062685|1.056372|0.998473|1.043049|3.985331|4.630736|0.500000| |17.597186|8.718506|5.453191|9.303045|0.143038|6.812445|4.443370|3.874949|4.170270|22.209885|2.755070|3.019177|2.595328|3.035439|2.100990|0.053444|3.152018|1.953259|1.781128|1.655044|1.661987|1.793889|1.958281|2.710487|1.542007|2.986271|1.389641|1.368846|1.251215|1.168542|1.182979|1.281317|1.074191|1.059442|1.012734|1.054205|4.761566|5.568772|0.303486|0.500000| |17.590334|8.744021|6.815832|8.991891|0.141142|5.260083|3.836431|3.723360|4.412190|24.499991|2.831205|2.951018|2.471364|2.940841|2.101281|0.053521|3.234594|1.964835|1.766040|1.647867|1.679796|1.842802|2.012795|2.742048|1.559288|3.016806|1.405465|1.383368|1.264396|1.181423|1.196704|1.296504|1.085630|1.077708|1.023773|1.057729|4.352943|6.564061|0.303265|0.300092|0.500000| |8.907328|17.602932|8.931837|12.577715|0.229351|7.286466|4.887458|4.059115|4.246558|22.175669|2.800905|3.126674|2.683223|3.125418|2.168283|0.054153|3.190771|2.095504|1.923334|1.820918|1.856053|2.003381|2.142583|3.048543|1.773327|3.513614|1.588715|1.585611|1.436125|1.319919|1.323739|1.438414|1.205562|1.191295|1.122106|1.186910|4.917744|5.578424|0.217412|0.211373|0.173187|0.500000| |5.459267|8.739639|17.547450|9.630090|0.226295|4.697758|3.916951|3.804012|4.347127|24.559205|2.924919|3.070892|2.569491|3.075995|2.233114|0.055428|3.348709|2.228811|2.011506|1.938742|2.045934|2.269701|2.388205|3.382098|1.995388|4.010439|1.779033|1.786828|1.605510|1.460988|1.459203|1.591669|1.325894|1.325481|1.224472|1.290385|4.451621|5.722662|0.140370|0.121987|0.139769|0.210741|0.500000| |6.791911|8.936001|17.592448|7.574760|0.150516|4.118887|3.280319|3.104907|3.490188|20.269932|2.440310|2.553116|2.193590|2.652432|1.913194|0.048362|2.852669|1.882440|1.720778|1.656797|1.727140|1.886211|1.981853|2.880950|1.687796|3.328053|1.532001|1.543232|1.408868|1.293940|1.289199|1.389979|1.188863|1.191818|1.104788|1.162787|3.868092|4.629436|0.204228|0.139705|0.166907|0.219503|0.302957|0.500000| |6.868736|8.728150|17.591675|8.989455|0.171722|4.408482|3.570314|3.629124|4.442055|25.830643|2.896525|2.940288|2.432174|2.933951|2.154961|0.054171|3.317214|2.098301|1.874066|1.784852|1.872105|2.089937|2.236565|3.080897|1.784341|3.511152|1.601669|1.592192|1.444201|1.332404|1.339986|1.456042|1.217036|1.219026|1.135619|1.179001|4.166323|6.524051|0.172048|0.139671|0.204212|0.173397|0.299968|0.303131|0.500000| |6.549398|6.601499|4.445757|12.395173|0.182982|17.648926|8.806704|6.654711|6.382936|29.270878|3.822002|4.563196|3.760722|4.128975|2.746965|0.068258|4.145588|2.471564|2.219863|2.006914|1.981768|2.146881|2.415279|3.154905|1.773123|3.449141|1.566731|1.520837|1.372906|1.282525|1.311628|1.439461|1.166361|1.138326|1.100560|1.142135|7.061300|7.349585|0.136375|0.226356|0.161937|0.168447|0.112542|0.105619|0.115388|0.500000| |5.956615|7.334066|4.784086|12.323568|0.215943|17.636033|8.791213|5.559377|5.005476|24.368904|3.312947|4.020582|3.488258|3.863899|2.549372|0.062996|3.694095|2.390443|2.198317|2.028341|2.010362|2.146685|2.352639|3.237913|1.853249|3.655640|1.639673|1.611083|1.450614|1.341546|1.360043|1.490196|1.218721|1.188459|1.140564|1.202398|6.792870|5.641759|0.135655|0.188629|0.133201|0.237365|0.126879|0.116171|0.113494|0.301064|0.500000| |3.688302|4.097639|3.247438|7.614615|0.148011|8.943471|17.615329|8.900233|5.854024|29.089887|4.604619|6.610594|6.006550|5.879717|3.529690|0.085140|4.993254|3.106617|2.824678|2.477242|2.363074|2.510388|2.877368|3.677623|2.043540|3.985450|1.773192|1.697809|1.515341|1.415565|1.460760|1.623092|1.274331|1.226060|1.202421|1.251387|13.374048|4.940536|0.086829|0.113506|0.095069|0.114413|0.090049|0.079073|0.084337|0.220147|0.205849|0.500000| |3.718766|4.608833|3.759228|8.976894|0.206631|8.808611|17.537096|8.920059|6.081980|29.591349|4.563829|6.394779|5.512814|5.590442|3.508265|0.082483|4.912317|3.317812|3.017116|2.719326|2.656843|2.842824|3.191596|4.141197|2.354688|4.733497|2.012596|1.942819|1.709742|1.572283|1.611611|1.803345|1.402586|1.351179|1.307697|1.377678|10.978747|5.241246|0.088651|0.107404|0.094137|0.132860|0.110372|0.089729|0.094320|0.173521|0.218900|0.305264|0.500000| |2.184303|2.347188|2.266240|3.869833|0.080476|2.800977|3.285237|4.365452|4.414157|46.483640|9.350824|5.833624|5.168730|7.840459|8.923731|0.223907|26.060335|6.504809|4.493290|3.611604|3.584212|4.368847|6.295606|5.119894|2.581021|4.741642|2.173538|1.952079|1.724177|1.659693|1.792709|2.055808|1.467048|1.412225|1.414830|1.378818|6.774273|3.357630|0.054189|0.060348|0.063124|0.060596|0.064895|0.055774|0.065343|0.076369|0.067991|0.086991|0.086058|0.500000| |1.723501|1.884239|1.797180|3.005256|0.064725|2.312838|2.823392|3.142038|2.754314|20.846110|3.917895|4.007593|5.105896|9.594254|7.097573|0.190726|6.288765|8.907876|17.732783|8.961370|5.670870|4.959754|5.664371|7.545524|3.510495|6.135736|2.867915|2.454695|2.129901|2.070825|2.306637|2.742353|1.786880|1.639518|1.727562|1.707331|7.735535|2.281314|0.043940|0.048470|0.047477|0.051589|0.052578|0.045598|0.049270|0.060768|0.059991|0.078949|0.081623|0.113416|0.500000| |1.549207|1.710077|1.673321|2.654093|0.058100|1.985412|2.330262|2.513715|2.289426|17.131212|2.925130|2.950854|3.346887|5.284937|4.093461|0.108542|4.412168|5.619520|8.892012|17.737238|8.953455|5.660592|4.965871|13.163244|5.417850|8.513121|4.274981|3.383581|2.847508|2.789121|3.240287|4.120655|2.307430|2.049722|2.214393|2.180444|5.401106|1.979557|0.040076|0.042990|0.042498|0.047233|0.049667|0.042938|0.045682|0.051580|0.052576|0.063525|0.069151|0.084453|0.214841|0.500000| |1.826134|2.063473|2.121837|3.221125|0.072145|2.232614|2.535349|2.924391|2.901349|23.521231|3.649243|3.310458|3.175789|4.590109|4.047822|0.100101|5.318672|5.624252|4.961194|5.653434|8.953586|17.751486|8.887730|12.836883|6.362433|11.576453|4.522167|3.725778|3.003401|2.790468|3.093868|3.911269|2.291567|2.193414|2.129251|2.066173|4.812105|2.512740|0.046955|0.049065|0.051069|0.055295|0.064589|0.053405|0.059386|0.057438|0.057630|0.064927|0.074106|0.108954|0.107685|0.124609|0.500000| |2.129911|2.390508|2.392019|3.911040|0.086064|2.726370|3.202678|4.067454|4.076460|37.665686|6.501421|5.056353|4.527029|6.623630|6.820466|0.152819|10.316372|8.889591|5.652193|4.966631|5.691394|8.997457|17.743880|7.508169|3.744253|7.052299|2.947036|2.582426|2.197394|2.075601|2.256970|2.684724|1.782662|1.713666|1.689092|1.653098|6.219592|3.232890|0.053483|0.057646|0.060408|0.062596|0.071397|0.058778|0.067971|0.070884|0.067709|0.081409|0.089870|0.213481|0.124076|0.107787|0.216732|0.500000| |1.498369|1.695864|1.759901|2.489128|0.056036|1.754803|1.910510|1.974608|1.912978|13.726358|2.040473|2.056437|2.055347|2.832141|2.160231|0.055651|2.779234|2.580130|2.710775|3.243298|3.849800|3.515611|2.861774|8.546954|7.204740|13.404932|8.930481|17.747114|8.934788|5.611661|4.969841|5.664106|4.076338|3.792020|3.207277|3.791979|3.474096|1.793617|0.039817|0.040325|0.040718|0.047519|0.054102|0.046269|0.047464|0.044733|0.047918|0.049830|0.057991|0.055046|0.067647|0.089876|0.104480|0.073421|0.500000| |1.267590|1.407750|1.461067|2.027425|0.044828|1.437583|1.538175|1.577089|1.539430|11.077265|1.627953|1.632631|1.640086|2.270951|1.725725|0.045475|2.233729|1.994119|2.100963|2.445555|2.753595|2.534432|2.155257|5.948366|4.160626|6.992751|5.662053|9.022674|17.742127|8.869084|5.661822|4.971579|6.978359|6.555557|4.505221|6.555258|2.803927|1.464503|0.034027|0.034205|0.034542|0.039485|0.044198|0.038978|0.039601|0.037165|0.039505|0.040650|0.045954|0.044740|0.053952|0.069597|0.074424|0.056215|0.217564|0.500000| |1.143687|1.246636|1.272147|1.824885|0.039677|1.313162|1.427128|1.497699|1.455976|10.849054|1.636712|1.605704|1.651562|2.379775|1.855815|0.050494|2.343153|2.173631|2.370489|2.849067|3.142072|2.736631|2.303360|7.151526|4.115390|5.945346|5.669253|4.972737|5.657386|8.884521|17.777178|9.016090|6.817632|4.897225|7.618089|4.897797|2.774238|1.352762|0.030431|0.031168|0.031532|0.034512|0.037780|0.033626|0.034998|0.034492|0.035545|0.038320|0.041804|0.047671|0.061151|0.084289|0.077808|0.058657|0.107900|0.123912|0.500000| |1.303986|1.432968|1.454526|2.138437|0.046798|1.540531|1.707672|1.822950|1.757569|13.280625|2.054215|2.000326|2.074511|3.045666|2.427249|0.065541|2.992517|2.999757|3.367351|4.401012|5.173397|4.107165|3.228152|14.007419|6.939670|8.617787|8.918805|5.653568|4.972611|5.625136|8.942371|17.758154|4.051237|3.377731|3.921884|3.378358|3.413271|1.597828|0.034349|0.035568|0.036001|0.039483|0.043408|0.037970|0.040057|0.040253|0.041279|0.045668|0.050207|0.060665|0.083515|0.130410|0.114075|0.078913|0.124359|0.107894|0.218842|0.500000| |1.098658|1.198198|1.248081|1.716113|0.037344|1.212794|1.285492|1.337748|1.326504|9.784542|1.420768|1.392717|1.392186|1.951448|1.512259|0.040687|1.981734|1.719355|1.785064|2.034333|2.277764|2.154325|1.863096|4.807065|2.992278|4.832403|3.807668|4.268344|5.653970|6.906074|5.353708|4.128685|8.738912|17.552909|6.912829|5.484708|2.355328|1.265472|0.029555|0.029632|0.030306|0.033193|0.037197|0.033389|0.034385|0.031842|0.033050|0.034169|0.037586|0.040517|0.046099|0.057411|0.063991|0.049413|0.102074|0.154475|0.140687|0.097928|0.500000| |1.028697|1.117677|1.159478|1.590855|0.034512|1.130968|1.193865|1.229430|1.213995|8.858044|1.287038|1.273016|1.278694|1.785064|1.366078|0.036824|1.786580|1.534163|1.601361|1.805725|1.972138|1.856549|1.635566|4.076573|2.521974|4.155054|3.114848|3.536574|4.684849|5.503435|4.223454|3.320190|8.780871|17.547961|7.073490|6.905346|2.186450|1.164374|0.027787|0.027823|0.028276|0.031130|0.034430|0.031199|0.031807|0.029737|0.031013|0.031886|0.034935|0.036350|0.041891|0.051488|0.054221|0.043401|0.087553|0.139172|0.114419|0.080405|0.301266|0.500000| |1.129585|1.238517|1.291703|1.765510|0.038596|1.247949|1.319178|1.358145|1.341485|9.749082|1.413713|1.401664|1.400296|1.944164|1.488056|0.039716|1.949525|1.687228|1.754325|1.994324|2.218545|2.094423|1.820121|4.646505|2.999517|5.000154|3.805135|4.715148|6.813336|6.846858|4.705330|3.811232|8.688486|17.574063|5.511114|6.867474|2.389866|1.287156|0.030478|0.030443|0.030977|0.034544|0.038680|0.034689|0.035322|0.032599|0.034236|0.035000|0.038858|0.039517|0.045448|0.056421|0.061889|0.048258|0.117063|0.228885|0.116101|0.088534|0.301787|0.302256|0.500000| |1.029378|1.115025|1.136433|1.612875|0.034890|1.165535|1.253230|1.296303|1.260161|9.259583|1.384038|1.371588|1.411242|2.011377|1.539558|0.042007|1.959110|1.751375|1.895861|2.194537|2.331858|2.085474|1.823594|4.957599|2.910060|4.518282|3.698671|3.703358|4.573661|6.719228|6.692844|4.589019|8.709939|5.508481|17.557019|6.943439|2.409462|1.185480|0.027578|0.028107|0.028294|0.031043|0.033584|0.030309|0.031159|0.030717|0.031817|0.033833|0.036667|0.039726|0.050053|0.065086|0.058918|0.047151|0.086152|0.113582|0.231742|0.114928|0.140518|0.143045|0.122252|0.500000| |0.982506|1.061788|1.088975|1.522686|0.032882|1.094281|1.164988|1.202054|1.177501|8.633600|1.273091|1.259418|1.282940|1.812815|1.386781|0.037774|1.788877|1.559085|1.657294|1.881942|2.012894|1.850256|1.634849|4.183292|2.489035|3.982347|3.078419|3.232636|4.073473|5.466774|4.802704|3.559189|8.837695|7.052394|17.564170|7.051935|2.194785|1.118398|0.026441|0.026746|0.027029|0.029555|0.032150|0.029192|0.029898|0.028886|0.029939|0.031374|0.033995|0.036395|0.043756|0.054773|0.052947|0.042876|0.077809|0.108949|0.148457|0.089098|0.171628|0.216068|0.143304|0.302549|0.500000| |1.037342|1.123443|1.154118|1.621941|0.035082|1.161538|1.242946|1.295958|1.272624|9.439554|1.395872|1.368465|1.391721|1.980675|1.535257|0.041875|1.977528|1.747828|1.857153|2.137052|2.329102|2.132582|1.853198|4.954933|2.910087|4.520138|3.698595|3.703493|4.573844|6.719444|6.692499|4.588566|8.709785|6.943068|17.556752|5.508374|2.355567|1.200511|0.027800|0.028197|0.028637|0.031115|0.034136|0.030769|0.031816|0.030650|0.031582|0.033375|0.036210|0.040444|0.048486|0.061885|0.061527|0.048407|0.086155|0.113584|0.231718|0.114913|0.206369|0.174543|0.140523|0.300680|0.302541|0.500000| |1.114608|1.222097|1.255945|1.748455|0.038223|1.255296|1.337444|1.358764|1.320242|9.462324|1.395785|1.406648|1.429893|1.987356|1.493874|0.039882|1.923778|1.691986|1.802864|2.063931|2.222150|2.029754|1.779336|4.649975|2.999640|4.996710|3.805504|4.715061|6.812926|6.846952|4.705797|3.811854|8.688440|6.867422|5.511064|17.574230|2.474229|1.260280|0.030053|0.030278|0.030346|0.034402|0.037524|0.033740|0.034032|0.032719|0.034681|0.035787|0.039700|0.038543|0.047375|0.060056|0.058101|0.046461|0.117061|0.228866|0.116111|0.088549|0.140111|0.170112|0.204411|0.140527|0.143299|0.122251|0.500000| |1.017496|1.105725|1.133745|1.578509|0.034249|1.136353|1.207169|1.229883|1.198393|8.644104|1.273646|1.276696|1.300803|1.817862|1.370516|0.036955|1.766966|1.537691|1.637515|1.856190|1.974637|1.811651|1.606172|4.078891|2.522049|4.153104|3.115051|3.536536|4.684713|5.503501|4.223808|3.320607|8.780883|6.905293|7.073480|17.547930|2.249596|1.144627|0.027468|0.027698|0.027801|0.031027|0.033618|0.030512|0.030868|0.029826|0.031338|0.032470|0.035535|0.035598|0.043364|0.054167|0.051651|0.042097|0.087552|0.139167|0.114429|0.080417|0.140803|0.207198|0.170111|0.174559|0.216054|0.143041|0.302251|0.500000| |1.075917|1.173653|1.195439|1.690188|0.036785|1.224119|1.314072|1.338745|1.292724|9.314523|1.390782|1.400919|1.441790|2.026102|1.522507|0.040987|1.937227|1.727800|1.873153|2.162741|2.284309|2.040809|1.791850|4.813533|2.992523|4.827281|3.808350|4.268334|5.653756|6.906415|5.354922|4.130058|8.738980|5.484749|6.912586|17.553375|2.494847|1.223633|0.028915|0.029378|0.029338|0.032983|0.035521|0.032006|0.032459|0.032028|0.033726|0.035417|0.038883|0.038812|0.049621|0.064307|0.057458|0.046321|0.102074|0.154470|0.140717|0.097963|0.122427|0.140804|0.140114|0.206375|0.171611|0.140517|0.301802|0.301266|0.500000| |2.257747|2.451394|2.177338|4.077592|0.085191|3.537189|4.847260|4.837953|3.652814|23.688924|4.504787|6.023797|10.218328|11.393338|5.127994|0.124875|5.843195|4.308748|4.248635|3.420654|2.958934|2.966923|3.467328|4.441604|2.357579|4.452059|2.016343|1.866221|1.655684|1.571693|1.661119|1.875822|1.400139|1.317123|1.336130|1.373188|35.533713|2.957808|0.056279|0.066197|0.060722|0.068201|0.062238|0.054734|0.058338|0.093192|0.091085|0.157404|0.135694|0.097920|0.132151|0.088649|0.072311|0.090426|0.053555|0.043583|0.043855|0.053982|0.036656|0.034138|0.037141|0.038173|0.034583|0.037062|0.038822|0.035411|0.039477|0.500000| |5.571986|6.905711|7.048192|12.343254|0.227562|5.631196|4.873561|5.732276|8.870223|45.341402|4.380967|4.331009|3.272527|3.842449|2.855062|0.070017|4.645440|2.701260|2.317307|2.145246|2.241136|2.573479|2.886808|3.571133|2.026514|3.993863|1.773607|1.723342|1.541094|1.428311|1.458965|1.611471|1.288961|1.277612|1.208251|1.239719|5.364321|17.639526|0.123750|0.132091|0.172129|0.143058|0.185208|0.141294|0.232955|0.146668|0.126581|0.109306|0.121111|0.090192|0.060414|0.053790|0.072006|0.090737|0.051043|0.041652|0.038111|0.044872|0.036181|0.033146|0.036768|0.033329|0.031587|0.033986|0.035570|0.032272|0.034330|0.072958|0.500000| |6.936321|6.852784|5.487722|12.377181|0.182631|6.954246|5.423897|6.079525|8.802181|40.945222|4.264015|4.403055|3.370483|3.884229|2.789778|0.069470|4.521273|2.526119|2.192593|1.994536|2.026481|2.272842|2.580360|3.222159|1.805348|3.503780|1.593232|1.541770|1.390826|1.301232|1.333718|1.465770|1.182056|1.164953|1.116569|1.143507|5.693831|17.619446|0.139944|0.180258|0.230289|0.142819|0.132658|0.121084|0.166755|0.217764|0.145534|0.127202|0.122329|0.086675|0.058540|0.050511|0.062190|0.079307|0.045250|0.037574|0.035092|0.041062|0.032882|0.030380|0.033354|0.030962|0.029281|0.031344|0.032685|0.029878|0.031832|0.076816|0.301708|0.500000|
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