Version2.4
2021-06-07T07:15:30Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
11-Sep-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(cc1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)c2cc(ccc2[O-])[N+](=O)[O-])C(C)(C)C C36585997
RHF
6-31G(d)
(6D,7F)
Cc1ccc(cc1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)c2cc(ccc2[O-])[N+](=O)[O-])C(C)(C)C
C01[X(C28H38N3O5)]
216
C1
616
Cc1ccc(cc1)[C@@H](N(C(C)(C)C)C(=O)c1cc(ccc1[O-])[N+](=O)[O-])C(=O)NC(CC(C)(C)C)(C)C
Cc1ccc(cc1)[C@@H](N(C(C)(C)C)C(=O)c1cc(ccc1[O-])[N+](=O)[O-])C(=O)NC(CC(C)(C)C)(C)C
Cc1ccc(cc1)[C@@H](N(C(=O)c2cc(ccc2[O-])[N+]([O-])=O)C(C)(C)C)C(=O)NC(C)(C)CC(C)(C)C
InChIKey=DOMKANLXKOLJNT-HSZRJFAPSA-M
InChI=1S/C28H39N3O5/c1-18-10-12-19(13-11-18)23(24(33)29-28(8,9)17-26(2,3)4)30(27(5,6)7)25(34)21-16-20(31(35)36)14-15-22(21)32/h10-16,23,32H,17H2,1-9H3,(H,29,33)/p-1/t23-/m1/s1
InChI=1/C28H39N3O5/c1-18-10-12-19(13-11-18)23(24(33)29-28(8,9)17-26(2,3)4)30(27(5,6)7)25(34)21-16-20(31(35)36)14-15-22(21)32/h10-16,23,32H,17H2,1-9H3,(H,29,33)/p-1/t23-/m1/s1/fC28H38N3O5/h32h,29H/q-1
Cc1ccc(cc1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)c2cc(ccc2[O-])[N+](=O)[O-])C(C)(C)C
C01[X(C28H38N3O5)]
216
C01
616
Cc1ccc(cc1)[C@@H](N(C(C)(C)C)C(=O)c1cc(ccc1[O-])[N+](=O)[O-])C(=O)NC(CC(C)(C)C)(C)C
O=[C]([NH]C(CC(C)(C)C)(C)C)[C@H](N(C(C)(C)C)C(=O)[C]1[CH][C]([CH]=[CH][C]1[O])[N]([O])[O])[C]1[CH][CH][C]([CH][CH]1)C
C[C]1[CH][CH][C]([CH][CH]1)[C@@H](N(C(=O)[C]2[CH][C](C=C[C]2[O])N([O])[O])C(C)(C)C)C(=O)NC(C)(C)CC(C)(C)C
InChIKey=OXAZXRMNENPYKD-HSZRJFAPSA-N
InChI=1S/C28H38N3O5/c1-18-10-12-19(13-11-18)23(24(33)29-28(8,9)17-26(2,3)4)30(27(5,6)7)25(34)21-16-20(31(35)36)14-15-22(21)32/h10-16,23H,17H2,1-9H3,(H,29,33)/t23-/m1/s1
InChI=1/C28H38N3O5/c1-18-10-12-19(13-11-18)23(24(33)29-28(8,9)17-26(2,3)4)30(27(5,6)7)25(34)21-16-20(31(35)36)14-15-22(21)32/h10-16,23H,17H2,1-9H3,(H,29,33)/t23-/m1/s1/f/h29H
4276.8861855383
-1620.0359668
1-A
17107.4470
134
482
616
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.20581 0.22488 0.23053 0.26053 0.28287 0.29108 0.29665 0.30375 0.31658 0.33077 0.33329 0.33848 0.34286 0.35427 0.36279 0.36665 0.36753 0.37753 0.38593 0.38713 0.38857 0.38953 0.39242 0.39537 0.39886 0.40761 0.41200 0.41271 0.41725 0.42115 0.43048 0.43475 0.43727 0.44002 0.44239 0.44572 0.44923 0.45417 0.45719 0.45987 0.46764 0.47012 0.47260 0.47819 0.48201 0.48573 0.48767 0.49035 0.49934 0.49960 0.50523 0.50886 0.51309 0.52045 0.52700 0.53028 0.54036 0.54198 0.54878 0.55484 0.55748 0.56691 0.56840 0.57745 0.58584 0.59112 0.59968 0.61045 0.62377 0.63192 0.64004 0.64186 0.65133 0.67436 0.68554 0.71075 0.72211 0.73461 0.74909 0.77389 0.77648 0.78395 0.79230 0.79439 0.79633 0.79871 0.80252 0.81137 0.81517 0.81613 0.82659 0.83300 0.83661 0.83952 0.84686 0.85202 0.85472 0.86205 0.87216 0.87480 0.88089 0.89401 0.89728 0.90710 0.91125 0.91812 0.92172 0.92605 0.93211 0.93634 0.93851 0.94739 0.95410 0.95710 0.95898 0.96599 0.97022 0.97660 0.98232 0.98861 0.98997 0.99640 1.00130 1.01668 1.02032 1.02258 1.02682 1.03458 1.04094 1.04852 1.04884 1.05558 1.06066 1.07811 1.08058 1.08351 1.08691 1.09832 1.09901 1.10371 1.10698 1.11724 1.13051 1.13839 1.14362 1.14466 1.14854 1.15556 1.15838 1.16793 1.17893 1.18494 1.19318 1.19457 1.19952 1.20404 1.20481 1.21135 1.21347 1.21755 1.21856 1.22544 1.22611 1.22898 1.23173 1.23700 1.24172 1.24639 1.24973 1.25190 1.25634 1.26080 1.26526 1.27062 1.27159 1.27235 1.27825 1.28263 1.28728 1.29196 1.29661 1.29760 1.30265 1.30666 1.30979 1.31379 1.31779 1.31927 1.32422 1.32983 1.33522 1.33555 1.34157 1.34735 1.34955 1.35382 1.35904 1.36457 1.37208 1.37601 1.37995 1.38674 1.38716 1.39041 1.40043 1.40852 1.41236 1.41622 1.42289 1.42979 1.43399 1.43749 1.44726 1.46007 1.46479 1.48296 1.48742 1.48865 1.49740 1.50621 1.50892 1.51305 1.52397 1.53907 1.54757 1.55571 1.56840 1.57841 1.58992 1.59154 1.60689 1.60744 1.62239 1.63788 1.64289 1.65780 1.66636 1.66886 1.68371 1.69211 1.69370 1.70231 1.72266 1.72646 1.74243 1.74610 1.74794 1.77167 1.78529 1.79045 1.80017 1.80294 1.81429 1.82468 1.83138 1.83983 1.84454 1.84729 1.85088 1.85981 1.86291 1.86840 1.87380 1.88118 1.88222 1.88544 1.89871 1.90121 1.91628 1.93289 1.94464 1.96807 1.98090 2.00985 2.01882 2.05178 2.06440 2.07868 2.08603 2.10988 2.11094 2.11589 2.12617 2.12961 2.13486 2.14311 2.15084 2.15542 2.16713 2.17594 2.18121 2.18218 2.20423 2.20558 2.21126 2.21582 2.22050 2.23261 2.24065 2.24799 2.25208 2.25299 2.26127 2.26342 2.27659 2.27980 2.28158 2.28536 2.29213 2.29611 2.30158 2.30569 2.31087 2.32020 2.32283 2.33119 2.33572 2.34259 2.34857 2.35699 2.37254 2.37519 2.38510 2.38704 2.39482 2.41307 2.41575 2.42855 2.43750 2.43946 2.45458 2.46054 2.46193 2.46464 2.48329 2.48762 2.49784 2.50287 2.50477 2.51160 2.52167 2.52981 2.53600 2.54030 2.54740 2.55146 2.55491 2.57182 2.57717 2.58287 2.58666 2.59987 2.60191 2.60388 2.61820 2.62916 2.63532 2.64227 2.65549 2.66520 2.67614 2.68489 2.69177 2.69370 2.69925 2.70018 2.70748 2.71473 2.71922 2.72318 2.72836 2.73215 2.73415 2.73967 2.74228 2.74583 2.75111 2.76272 2.76479 2.76884 2.77416 2.77656 2.79208 2.81436 2.83392 2.85868 2.86099 2.87466 2.89267 2.91083 2.92810 2.93211 2.94774 2.96785 2.97547 2.98099 3.00979 3.04563 3.04740 3.05113 3.05250 3.06257 3.06496 3.07277 3.10182 3.10530 3.11451 3.12174 3.12812 3.13960 3.15739 3.16669 3.17205 3.18682 3.19135 3.19865 3.20359 3.20402 3.22254 3.23686 3.24941 3.27026 3.27972 3.28969 3.30357 3.31228 3.31593 3.32850 3.34536 3.37337 3.39497 3.40490 3.42117 3.44143 3.49008 3.51911 3.56465 3.57779 3.60553 3.63322 3.64818 3.67903 3.71711 3.80086 3.91917 3.95367 4.30273 4.50831 4.56561 4.57567 4.58328 4.62153 4.63720 4.63928 4.67100 4.68473 4.70795 4.74524 4.75473 4.77799 4.80208 4.81379 4.82650 4.83905 4.85021 4.85906 4.87070 4.89068 4.89544 4.90420 4.93253 4.93700 5.00178 5.02862 5.08813 5.20377 5.23864 5.25265 5.27900 5.31613 5.32468 5.45934
9.77969
-9.4175 3.9678 -1.9835
10.4100
|XX|YY|ZZ|XY|XZ|YZ|
-306.3924 -240.7572 -239.5995 0.5183 -28.9046 0.6291
|XX|YY|ZZ|XY|XZ|YZ|
-44.1427 21.4925 22.6502 0.5183 -28.9046 0.6291
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-427.4182 40.9795 9.1854 -3.6835 -12.5985 -114.7415 20.9335 2.7078 15.1667 -19.6686
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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15.3022 21.1887 29.3381 32.0209 40.7572 40.9855 46.8446 53.2087 57.2328 71.4640 74.6439 87.9326 100.7112 107.0913 115.7921 137.9410 143.8170 149.5598 164.5638 193.8979 205.6033 215.7519 229.4875 236.6888 242.4958 248.1687 270.2179 271.7260 275.0205 283.0132 292.8072 297.2367 301.9592 315.8116 326.4734 335.2029 345.0983 349.0435 365.7994 369.5808 387.0647 394.6349 396.3060 413.4980 419.5073 429.4031 435.5878 443.2386 450.5932 454.0751 458.9495 478.1869 496.8925 507.0778 523.2377 529.2717 542.7083 551.9712 567.2553 596.2981 606.6793 611.8210 652.3709 673.7951 693.7259 702.7870 736.6328 746.8080 755.2346 783.5870 804.7759 818.7284 839.6836 863.4276 864.8399 874.7115 881.5747 889.8387 909.2490 930.9488 932.6480 934.5764 947.4065 951.5226 974.4624 985.8559 1009.9346 1010.5648 1016.7430 1017.9647 1033.4394 1051.3082 1056.9260 1063.0369 1069.0983 1077.9352 1079.2400 1087.1562 1100.2096 1104.8632 1109.6761 1112.8549 1118.0794 1128.7845 1151.2722 1153.1700 1167.5267 1168.3011 1171.2633 1193.7041 1196.8356 1212.8918 1239.2865 1261.5715 1263.1063 1290.6997 1305.9872 1316.6315 1319.1548 1328.4247 1339.7304 1348.3134 1355.8828 1370.3150 1373.2833 1378.4609 1382.3156 1397.4460 1408.9516 1418.4750 1452.7161 1472.1998 1475.8880 1494.8321 1512.1227 1535.4442 1540.7927 1550.4498 1552.4783 1556.3568 1564.3165 1566.4882 1567.8809 1569.3933 1572.6504 1578.9162 1593.3115 1597.8945 1622.8862 1623.4722 1630.1618 1631.0271 1632.2214 1633.3415 1638.5836 1641.2696 1642.1546 1642.9455 1645.1861 1651.5735 1654.2420 1658.2240 1658.9893 1666.3925 1668.0114 1668.3003 1674.3666 1678.7032 1694.2163 1695.5105 1732.1589 1764.8389 1767.1746 1770.0701 1796.7075 1826.3940 1877.9540 1910.5387 3182.6502 3186.8095 3193.7906 3195.0143 3200.5910 3201.3323 3203.0542 3206.1279 3211.8668 3219.4490 3222.6862 3237.5315 3243.8724 3244.6760 3246.0269 3256.1515 3257.7792 3261.0273 3266.2228 3273.4526 3277.8821 3280.7516 3316.6610 3321.3024 3332.9869 3340.4140 3342.3633 3342.9866 3344.1021 3352.6087 3369.1991 3370.6722 3390.7865 3395.7961 3406.3069 3412.5010 3415.4665 3866.7259
5.3329 4.3677 5.1361 2.9536 1.2881 3.8433 3.0624 3.6597 3.0544 6.1039 4.1381 5.0501 5.0565 6.0100 4.8481 7.3070 2.7109 5.2008 3.9409 6.5682 3.9456 3.2332 3.6148 1.1949 2.1716 2.4888 1.7093 4.2598 1.9415 1.8058 2.0902 1.3028 1.5272 2.2857 1.4204 3.1558 2.5994 2.1653 1.2154 2.6807 2.2003 8.8847 2.7822 2.8359 2.2761 2.5936 2.3810 3.0164 2.2468 1.9835 2.9641 2.0957 3.0776 3.5935 3.5023 3.0775 3.4813 3.4286 3.5458 3.7468 4.8115 3.8060 4.1044 5.4387 7.6164 6.5959 1.4150 3.6631 5.1596 3.3932 3.2509 4.7662 2.2358 5.0490 3.0235 7.0133 10.3501 2.8186 1.9568 4.2841 2.2052 3.1824 2.1792 1.3215 7.1680 3.4994 1.6948 1.7261 1.7689 1.7817 1.4439 1.2103 2.7943 1.2247 1.7226 1.5374 1.9030 1.7502 1.6799 1.7235 1.8240 1.2934 2.8486 1.2958 1.5949 1.3809 1.4505 1.3614 1.5149 2.4781 2.2471 2.7055 1.6360 3.1362 1.7988 2.2941 2.0674 1.1599 3.3173 3.9797 2.2529 2.3911 2.3519 2.6374 2.7426 2.7819 2.9658 2.7765 1.8333 2.6287 1.8846 1.4368 2.0953 1.2945 9.2795 2.4139 1.3794 1.3170 1.2694 1.2708 1.2984 1.2896 1.2772 1.7984 1.5219 1.2404 1.2294 1.2254 1.0794 5.0944 1.0587 1.0500 1.0546 1.0472 1.0533 1.0566 1.0859 1.0586 1.0661 1.0566 1.0542 1.0975 1.0971 1.0662 1.0727 1.0975 3.3954 1.0684 2.3375 1.0734 1.7058 10.0137 7.1256 5.5572 7.3174 5.5444 11.6771 6.9531 1.0449 1.0495 1.0447 1.0376 1.0486 1.0478 1.0450 1.0437 1.0530 1.0474 1.0982 1.1018 1.1022 1.1018 1.1013 1.1014 1.1010 1.0999 1.1022 1.0939 1.0972 1.0922 1.1006 1.0991 1.0986 1.0932 1.1000 1.0907 1.0901 1.0951 1.0904 1.0942 1.0928 1.0928 1.0920 1.0943 1.0822 1.0774
0.0007 0.0012 0.0026 0.0018 0.0013 0.0038 0.0040 0.0061 0.0059 0.0184 0.0136 0.0230 0.0302 0.0406 0.0383 0.0819 0.0330 0.0685 0.0629 0.1455 0.0983 0.0887 0.1122 0.0394 0.0752 0.0903 0.0735 0.1853 0.0865 0.0852 0.1056 0.0678 0.0820 0.1343 0.0892 0.2089 0.1824 0.1554 0.0958 0.2157 0.1942 0.8152 0.2575 0.2857 0.2360 0.2818 0.2662 0.3492 0.2688 0.2410 0.3679 0.2823 0.4477 0.5444 0.5649 0.5079 0.6041 0.6155 0.6722 0.7849 1.0434 0.8394 1.0292 1.4548 2.1596 1.9194 0.4524 1.2037 1.7339 1.2275 1.2405 1.8824 0.9288 2.2177 1.3324 3.1616 4.7393 1.3149 0.9531 2.1876 1.1301 1.6377 1.1524 0.7050 4.0103 2.0039 1.0185 1.0386 1.0774 1.0878 0.9085 0.7881 1.8391 0.8154 1.1601 1.0525 1.3060 1.2188 1.1981 1.2396 1.3233 0.9437 2.0981 0.9728 1.2455 1.0819 1.1649 1.0949 1.2245 2.0805 1.8964 2.3450 1.4803 2.9409 1.6909 2.2517 2.0776 1.1846 3.4011 4.1378 2.3824 2.5612 2.5475 2.9178 3.0474 3.1144 3.3390 3.1947 2.1442 3.1163 2.3434 1.8348 2.6891 1.7042 12.5011 3.3530 1.9295 1.8653 1.8025 1.8137 1.8720 1.8645 1.8499 2.6098 2.2176 1.8219 1.8388 1.8434 1.6750 7.9110 1.6577 1.6457 1.6554 1.6460 1.6662 1.6769 1.7254 1.6836 1.7000 1.6981 1.6997 1.7781 1.7790 1.7444 1.7584 1.7996 5.6085 1.7739 3.9531 1.8182 3.0154 18.3762 13.1109 10.2585 13.9175 10.8966 24.2637 14.9535 6.2357 6.2800 6.2784 6.2403 6.3285 6.3268 6.3166 6.3210 6.4000 6.3966 6.7200 6.8042 6.8331 6.8344 6.8368 6.8802 6.8844 6.8914 6.9278 6.9062 6.9460 6.9264 7.1333 7.1434 7.1903 7.1871 7.2401 7.1814 7.1824 7.2525 7.2929 7.3246 7.4028 7.4248 7.4651 7.5080 7.4382 9.4911
0.7240 0.5795 0.1044 0.8938 0.7435 0.3208 0.7139 0.8267 0.3828 1.7570 1.0284 2.6302 1.8988 3.6309 2.2937 12.0145 0.3861 4.6084 3.2955 4.0632 1.8548 1.1485 6.3785 0.2609 3.5208 1.5486 0.7261 3.9357 3.6680 1.1531 0.3670 1.6420 1.4923 2.6822 0.4629 5.0940 1.2164 1.1159 0.1597 0.6699 1.3767 11.1111 2.8463 2.8818 2.7392 0.4787 1.4092 7.4150 3.1622 1.9486 0.2240 1.6747 5.1125 16.2046 8.0914 1.4237 22.9543 11.2636 2.8040 7.5213 1.9068 2.6628 17.4960 33.8483 38.3521 2.5768 123.5326 33.6012 46.8159 3.0680 6.9326 11.2560 7.4666 2.5554 22.9145 16.8341 39.5355 9.3071 17.9857 10.8466 7.9948 19.6574 1.8686 0.4931 55.7701 22.7703 0.4692 0.6587 0.8123 1.5101 0.1929 1.6918 8.0267 0.6988 7.8981 12.0450 7.9098 4.6543 6.6475 12.4934 7.5823 0.0845 3.1026 0.2401 12.5179 0.5314 6.9221 2.7234 3.3367 26.6741 61.7797 13.5327 385.0337 245.5119 7.5069 7.5185 11.1058 5.0851 48.2017 34.1390 10.2486 2.3618 108.5106 11.8299 21.9816 34.5342 32.6318 7.9528 141.9592 7.1289 75.7787 59.9808 138.0604 2.3987 2000.4924 136.1662 4.2286 4.8001 1.5315 12.8639 10.1271 13.5759 5.7316 13.6078 12.1640 15.2959 14.8531 26.4260 3.7711 58.0931 1.3181 0.9450 3.3026 2.6948 3.4516 0.4240 7.5966 3.1197 20.8991 2.6769 3.5250 0.7475 4.8383 4.8392 3.1777 13.5383 8.8558 11.8850 27.8037 27.2345 359.6118 391.6491 191.5006 3.6924 540.7811 2.1095 467.9964 389.7558 13.8032 15.9084 41.3846 64.1919 33.0089 44.8221 33.3577 9.5799 101.8241 58.8445 21.5047 2.4770 8.3119 41.1142 72.1647 80.9795 141.7954 3.1193 31.0021 38.0024 123.8041 21.0618 16.1195 8.7919 4.2795 7.7582 0.6230 31.3871 28.1014 11.6136 21.7962 10.9049 17.6441 10.5797 2.5738 10.0635 8.3745 151.8020
1.1859 0.8499 3.5472 3.5438 0.3249 2.5505 1.7041 2.4120 1.2973 3.2565 0.6898 1.5725 1.7905 0.5147 0.6958 1.5616 0.3219 1.6608 0.1915 0.5570 0.0577 1.1902 2.6863 0.0990 0.7042 0.3613 0.6314 1.0965 0.6550 0.6649 0.6746 0.8528 0.3865 1.3098 0.5167 1.7749 2.2022 1.7396 0.4788 2.5724 0.3009 0.6827 1.4364 1.3121 0.3131 0.2903 0.6499 1.3210 0.3194 0.1745 0.0572 0.7315 0.1772 1.1365 1.8964 1.1034 1.0873 0.8264 1.5350 4.5961 2.5644 2.2000 10.0516 2.1860 3.6698 7.1993 4.0887 2.2552 12.2825 3.4627 4.8576 2.9377 6.3209 15.3504 2.1580 13.3749 1.5068 4.6487 2.9341 3.3714 3.6080 8.0340 14.3475 1.8924 57.9277 8.2922 12.4048 4.7573 9.1018 5.7838 3.6623 0.4192 5.1505 0.9867 4.3117 3.4543 0.5908 5.3502 1.3894 2.1961 8.6159 0.5920 0.4102 3.3762 2.5227 6.3282 3.0867 5.6153 0.9260 1.7560 11.7979 4.7844 47.4525 67.7290 8.7523 1.9107 7.6586 4.6364 15.6048 17.2693 0.4522 0.9791 2.0998 2.5427 2.9893 0.9847 20.3349 2.3439 16.6161 1.7834 6.9048 3.0086 8.6615 5.3122 1010.3359 123.2203 1.0587 3.0369 2.3734 1.6281 19.7258 2.6696 3.4881 7.5750 3.9854 2.2655 1.1132 2.1152 3.5230 2.8944 31.8873 6.0006 4.8793 21.7421 17.8352 27.3836 16.6307 20.5962 19.2234 3.8851 5.9113 11.8189 20.8140 16.2663 7.6239 1.0724 9.5319 4.8835 1.4108 6.0469 4.2466 9.7384 72.2157 4.1588 23.2711 44.6794 22.9818 0.6958 21.9504 2.4068 7.6156 165.6266 56.8066 5.0255 83.8639 20.6470 346.3217 215.5329 40.5777 8.6027 11.9871 96.1270 82.3613 116.2022 114.8882 11.0331 68.7022 58.0628 177.0610 26.8861 41.7689 83.8075 53.3287 115.5687 41.7683 90.3698 69.7572 44.8673 105.6944 48.9705 69.8420 86.2232 31.3173 106.4770 60.8660 38.7816
0.7481 0.7500 0.7376 0.7398 0.7415 0.7499 0.7499 0.7490 0.7499 0.7123 0.6194 0.7378 0.7180 0.4709 0.7162 0.7497 0.6300 0.5855 0.5856 0.3249 0.5900 0.7273 0.1296 0.7319 0.4429 0.4240 0.3673 0.3020 0.7449 0.2703 0.6354 0.5420 0.2236 0.7369 0.5368 0.7470 0.6130 0.6870 0.2561 0.5621 0.7447 0.6033 0.2836 0.1647 0.6209 0.7422 0.3005 0.6825 0.7492 0.7291 0.6470 0.3338 0.6505 0.7464 0.7444 0.2402 0.5597 0.6791 0.5577 0.1531 0.1857 0.6871 0.0642 0.6142 0.5264 0.7427 0.0916 0.1532 0.0659 0.1358 0.0232 0.6568 0.2192 0.1242 0.2481 0.0874 0.6588 0.6061 0.6803 0.2653 0.7412 0.2756 0.3915 0.6949 0.2360 0.3272 0.7269 0.7217 0.7432 0.7108 0.7426 0.7026 0.4829 0.7281 0.6809 0.5529 0.6526 0.5458 0.4169 0.1067 0.7499 0.7494 0.6768 0.7499 0.7455 0.7180 0.6921 0.7491 0.4115 0.5534 0.5560 0.7400 0.4196 0.5316 0.7169 0.2140 0.7465 0.3523 0.5585 0.2784 0.1939 0.4448 0.5651 0.7456 0.6726 0.0759 0.6720 0.6847 0.5953 0.6413 0.5984 0.4291 0.7340 0.7309 0.4138 0.4404 0.4443 0.2880 0.6352 0.5430 0.3949 0.6505 0.3044 0.7488 0.6786 0.7500 0.3354 0.4354 0.6606 0.5268 0.7383 0.7475 0.7429 0.7493 0.7499 0.7435 0.7482 0.7033 0.7423 0.6676 0.7497 0.6712 0.7479 0.7497 0.7085 0.6746 0.6988 0.7476 0.7037 0.7464 0.5871 0.7206 0.6724 0.7287 0.2145 0.5334 0.1092 0.7302 0.0069 0.7435 0.6437 0.0431 0.2754 0.6166 0.0722 0.0760 0.0250 0.0589 0.1839 0.6606 0.7339 0.7405 0.6740 0.7084 0.7440 0.3034 0.7500 0.3338 0.6745 0.5810 0.7169 0.5808 0.4263 0.4118 0.6290 0.6883 0.1574 0.5737 0.3601 0.5183 0.2354 0.1874 0.4030 0.2906 0.1345 0.1304
0.8559 0.8571 0.8490 0.8505 0.8516 0.8571 0.8571 0.8565 0.8571 0.8320 0.7650 0.8491 0.8358 0.6403 0.8347 0.8569 0.7730 0.7386 0.7386 0.4904 0.7422 0.8421 0.2294 0.8452 0.6139 0.5955 0.5373 0.4639 0.8538 0.4256 0.7770 0.7030 0.3654 0.8485 0.6986 0.8552 0.7601 0.8145 0.4078 0.7197 0.8537 0.7526 0.4418 0.2829 0.7661 0.8520 0.4622 0.8113 0.8566 0.8433 0.7857 0.5005 0.7883 0.8548 0.8535 0.3874 0.7177 0.8089 0.7161 0.2655 0.3132 0.8145 0.1207 0.7610 0.6897 0.8524 0.1679 0.2657 0.1236 0.2392 0.0454 0.7929 0.3595 0.2209 0.3975 0.1608 0.7943 0.7548 0.8098 0.4193 0.8514 0.4321 0.5627 0.8200 0.3819 0.4931 0.8418 0.8384 0.8527 0.8309 0.8523 0.8253 0.6513 0.8426 0.8102 0.7121 0.7898 0.7062 0.5884 0.1929 0.8571 0.8567 0.8073 0.8571 0.8542 0.8359 0.8180 0.8566 0.5831 0.7125 0.7146 0.8506 0.5912 0.6942 0.8351 0.3525 0.8549 0.5210 0.7167 0.4355 0.3248 0.6158 0.7221 0.8543 0.8042 0.1411 0.8038 0.8129 0.7463 0.7814 0.7487 0.6005 0.8466 0.8445 0.5854 0.6115 0.6153 0.4472 0.7769 0.7038 0.5662 0.7883 0.4667 0.8563 0.8085 0.8571 0.5023 0.6066 0.7956 0.6901 0.8495 0.8555 0.8525 0.8567 0.8571 0.8529 0.8560 0.8258 0.8521 0.8007 0.8570 0.8032 0.8558 0.8569 0.8294 0.8057 0.8227 0.8556 0.8261 0.8548 0.7398 0.8376 0.8041 0.8430 0.3532 0.6957 0.1969 0.8441 0.0136 0.8529 0.7832 0.0826 0.4319 0.7629 0.1347 0.1412 0.0487 0.1112 0.3107 0.7956 0.8465 0.8509 0.8052 0.8293 0.8532 0.4655 0.8571 0.5005 0.8056 0.7350 0.8351 0.7348 0.5978 0.5833 0.7722 0.8154 0.2719 0.7291 0.5296 0.6827 0.3811 0.3157 0.5744 0.4503 0.2371 0.2307
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74
6 6 6 6 6 6 6 6 1 6 8 7 6 6 6 6 6 6 6 6 7 6 8 6 6 6 6 6 6 8 7 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
14285.4047 21051.2377 24492.6567
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1
0.00606 0.00411 0.00354
0.12633 0.08573 0.07368
22.02 30.49 42.21 46.07 58.64 58.97 67.40 76.56 82.35 102.82 107.40 126.52 144.90 154.08 166.60 198.47 206.92 215.18 236.77 278.98 295.82 310.42 330.18 340.54 348.90 357.06 388.78 390.95 395.69 407.19 421.28 427.66 434.45 454.38 469.72 482.28 496.52 502.20 526.30 531.74 556.90 567.79 570.20 594.93 603.58 617.82 626.71 637.72 648.30 653.31 660.33 688.00 714.92 729.57 752.82 761.50 780.84 794.16 816.15 857.94 872.88 880.27 938.62 969.44 998.12 1011.15 1059.85 1074.49 1086.61 1127.41 1157.89 1177.97 1208.12 1242.28 1244.31 1258.51 1268.39 1280.28 1308.21 1339.43 1341.87 1344.65 1363.11 1369.03 1402.03 1418.43 1453.07 1453.98 1462.87 1464.62 1486.89 1512.60 1520.68 1529.47 1538.19 1550.91 1552.79 1564.18 1582.96 1589.65 1596.58 1601.15 1608.67 1624.07 1656.42 1659.15 1679.81 1680.92 1685.19 1717.47 1721.98 1745.08 1783.06 1815.12 1817.33 1857.03 1879.02 1894.34 1897.97 1911.31 1927.57 1939.92 1950.81 1971.58 1975.85 1983.30 1988.84 2010.61 2027.17 2040.87 2090.13 2118.17 2123.47 2150.73 2175.61 2209.16 2216.86 2230.75 2233.67 2239.25 2250.70 2253.83 2255.83 2258.01 2262.69 2271.71 2292.42 2299.01 2334.97 2335.81 2345.44 2346.68 2348.40 2350.01 2357.56 2361.42 2362.69 2363.83 2367.06 2376.25 2380.09 2385.81 2386.92 2397.57 2399.90 2400.31 2409.04 2415.28 2437.60 2439.46 2492.19 2539.21 2542.57 2546.74 2585.06 2627.77 2701.96 2748.84 4579.12 4585.11 4595.15 4596.91 4604.94 4606.00 4608.48 4612.90 4621.16 4632.07 4636.73 4658.09 4667.21 4668.37 4670.31 4684.88 4687.22 4691.89 4699.37 4709.77 4716.14 4720.27 4771.94 4778.61 4795.42 4806.11 4808.92 4809.81 4811.42 4823.66 4847.53 4849.65 4878.59 4885.79 4900.92 4909.83 4914.09 5563.36
0.672076
0.707051
0.707995
0.603752
-1619.363891
-1619.328916
-1619.327971
-1619.432215
3.496361D-04
MUNgauss
RevisionA2.1
retrievium
07-Jun-2021
DUDE Cc1ccc(cc1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)c2cc(ccc2[O-])[N+](=O)[O-])C(C)(C)C C36585997
RHF
6-31G(d)
(6D,10F)
C1
496.281147
|X|Y|Z|
71.769102 57.488978 93.013946
72.670262
15
|36.858105|
|12.606534|36.858105|
|7.533845|13.772137|36.858105|
|4.997958|7.876952|13.709745|36.858105|
|4.393335|6.742759|7.886482|13.752183|36.858105|
|5.012100|7.885624|6.936537|8.018634|13.674321|36.858105|
|7.542365|13.683454|8.031203|6.927395|7.883814|13.807653|36.858105|
|3.250904|4.380287|4.978294|7.471755|12.453197|7.523495|5.001574|36.858105|
|3.112604|4.102260|4.577014|6.419713|9.250270|6.637160|4.659911|17.813866|0.500000|
|2.821197|3.610507|4.331128|6.328553|7.240136|4.876971|3.774739|12.281648|0.259016|36.858105|
|2.510257|3.107845|3.660044|4.955371|5.376926|3.985012|3.216446|8.082128|0.228966|15.739341|73.516695|
|2.784453|3.497802|4.264073|5.970215|6.094766|4.328141|3.533245|7.635311|0.162169|14.168759|14.972476|53.358707|
|2.360586|2.824116|3.367674|4.267392|4.161513|3.247712|2.797568|4.897280|0.116538|7.621055|11.703718|17.631900|36.858105|
|2.252346|2.650202|3.202386|3.958024|3.676816|2.903368|2.564936|4.198207|0.107785|6.288940|11.616812|10.493118|12.366061|36.858105|
|2.050822|2.412478|2.751046|3.372973|3.495517|2.869680|2.459609|4.305754|0.105539|6.135813|10.435421|10.523458|12.380370|7.613185|36.858105|
|2.339926|2.729534|3.235490|3.854652|3.608401|2.942263|2.640309|3.849119|0.092191|5.043363|7.754255|10.427676|12.234469|7.760167|7.396581|36.858105|
|2.373527|2.737692|3.137184|3.600184|3.458714|2.942117|2.675364|3.548386|0.083719|4.192393|6.287320|8.066301|6.836958|4.796815|5.508075|12.210905|36.858105|
|2.857789|3.333258|3.841977|4.303034|4.017972|3.445652|3.197780|3.800801|0.088071|4.174006|6.045365|7.737857|5.382805|4.090194|4.235720|7.403883|12.367113|36.858105|
|2.119028|2.357882|2.658137|2.909875|2.751133|2.420004|2.271066|2.771153|0.067792|3.182479|5.023515|5.585276|4.808423|3.931488|4.179586|7.730210|12.350148|7.692000|36.858105|
|2.172959|2.501753|2.761840|3.174386|3.247412|2.843814|2.538311|3.474637|0.081833|3.977528|6.019218|7.163491|5.800795|4.042190|5.776722|7.316788|12.409160|7.579868|7.650290|36.858105|
|2.869004|3.684978|3.866318|5.037197|7.528647|6.472575|4.419203|12.893786|0.258030|7.568508|10.439923|8.026573|4.234848|3.503815|4.127025|3.454012|3.363652|3.536939|2.643869|3.544524|53.358707|
|2.852899|3.601536|3.722263|4.642803|6.388761|5.867621|4.276706|7.926274|0.161819|6.052299|8.233364|7.846713|4.256886|3.341740|4.169502|3.688042|3.852413|4.145962|2.953539|4.261653|18.788181|36.858105|
|3.112584|3.981754|4.247077|5.362529|6.918009|5.950286|4.528378|7.339537|0.145587|6.212179|8.037906|9.294450|4.826549|3.637941|4.387368|4.387319|4.800403|5.550951|3.497353|5.137674|11.609859|15.754903|73.516695|
|2.484041|2.981060|2.969280|3.450038|4.364760|4.416434|3.524329|4.972010|0.115689|4.180841|6.243778|5.584834|3.384075|2.736804|3.502006|3.071976|3.322107|3.494361|2.667620|3.877801|10.216611|12.688359|14.591348|36.858105|
|2.538479|2.987158|2.847615|3.165995|3.956338|4.375123|3.634716|4.148005|0.101006|3.405840|5.222463|4.508894|2.781836|2.337235|2.813553|2.594029|2.816206|3.046696|2.345176|3.174552|7.766556|7.689013|10.686833|13.991809|36.858105|
|2.206856|2.503025|2.381001|2.579584|3.069126|3.351090|2.948218|3.191331|0.080219|2.760739|4.363262|3.711262|2.389840|2.039735|2.458620|2.274066|2.489668|2.645355|2.139533|2.839759|5.562653|5.049277|7.702351|7.927378|13.602774|36.858105|
|1.950325|2.192826|2.134639|2.326537|2.701628|2.824875|2.501289|2.882010|0.072636|2.613140|4.183911|3.574714|2.374755|2.015250|2.516450|2.274053|2.507833|2.577209|2.176250|2.961186|4.936957|4.447663|6.947344|6.827022|7.857821|13.519903|36.858105|
|1.924815|2.189103|2.183022|2.429848|2.816563|2.831153|2.462034|3.111194|0.077313|2.911090|4.644306|4.039604|2.715318|2.252493|2.969702|2.576733|2.850002|2.836750|2.431247|3.516224|5.398663|4.995902|7.745153|7.797394|6.842619|7.932913|14.048775|36.858105|
|2.131673|2.490878|2.529733|2.909623|3.463610|3.369404|2.817435|3.997671|0.095768|3.733672|5.772896|5.192523|3.374896|2.697961|3.719910|3.103889|3.405856|3.373145|2.767790|4.276268|7.374049|7.549428|10.879869|13.125685|7.748957|6.689649|7.754364|13.165338|36.858105|
|2.041553|2.387708|2.491425|2.913255|3.386811|3.141024|2.632205|4.051135|0.096737|4.090588|6.371877|5.860187|3.961404|3.064009|4.676240|3.565612|3.855073|3.589212|3.071266|5.106905|7.102203|6.749808|10.455118|8.096945|5.319494|4.669651|5.319850|8.092905|15.464076|73.516695|
|2.160779|2.390175|2.222063|2.341345|2.734328|3.073548|2.818076|2.750574|0.070782|2.377171|3.811188|3.178881|2.064936|1.803275|2.095011|1.984764|2.158430|2.317173|1.896524|2.393743|4.560729|3.882366|6.180326|5.173559|7.831435|13.546956|7.791725|5.170903|4.478270|6.173631|53.358707|
|2.374019|2.616095|2.370639|2.460870|2.890447|3.383540|3.159514|2.823502|0.073297|2.383622|3.815867|3.151713|2.021863|1.783913|2.014897|1.939145|2.089759|2.281252|1.836171|2.261353|4.595625|3.799025|6.100921|4.689001|7.049396|8.438844|5.387178|4.089942|3.845002|5.495551|21.430104|73.516695|
|1.920743|2.087166|1.955008|2.044616|2.334523|2.573013|2.401306|2.357681|0.061283|2.090958|3.397748|2.816478|1.867720|1.645095|1.910220|1.810955|1.970670|2.088684|1.762593|2.190988|3.813667|3.183746|5.179313|4.091085|5.407629|8.448653|7.025444|4.685116|3.844835|5.493676|21.440298|16.005119|73.516695|
|2.425507|2.975881|3.065884|3.765727|5.007698|4.672953|3.503289|7.398833|0.206235|5.649270|9.338306|6.016466|3.542998|3.085316|3.696400|2.892393|2.777995|2.813122|2.270884|2.974731|17.121831|7.424752|9.326738|6.131241|4.995803|3.868809|3.529656|3.846898|4.966099|8.563275|4.385586|5.701120|4.882082|36.858105|
|2.413427|2.945236|3.054009|3.721950|4.766601|4.415073|3.406660|6.737293|0.240232|5.296060|9.782368|5.375163|3.236100|3.009004|3.280847|2.631644|2.454611|2.489723|2.052148|2.531307|10.296598|4.959881|7.148122|4.153604|3.693100|3.026653|2.772655|2.938565|3.545547|6.259138|3.633169|4.844215|4.137752|12.362553|36.858105|
|2.303853|2.750154|2.711313|3.148286|4.062448|4.221921|3.313263|5.023063|0.139818|3.951226|6.567565|4.580453|2.814706|2.484669|2.934249|2.423601|2.405574|2.470873|2.018164|2.605306|10.229267|6.052809|7.815979|6.263810|5.871301|4.639383|4.048193|4.142777|4.932027|7.740479|5.310760|6.926352|5.795743|12.367035|7.768201|36.858105|
|2.093195|2.501881|2.629913|3.191729|3.914381|3.536891|2.816254|5.538030|0.149645|5.302370|9.348582|5.965049|3.779808|3.251685|4.332420|3.016707|2.858407|2.752901|2.344016|3.162095|10.369523|6.018710|8.186635|5.456806|4.236279|3.524055|3.472629|4.030929|5.265521|10.131713|3.944750|4.942879|4.538272|12.405882|7.674456|7.546487|36.858105|
|17.527753|8.832201|6.008208|4.344997|3.950088|4.535243|6.516388|3.003737|0.078509|2.632658|4.141795|3.611354|2.273641|2.138155|1.990435|2.296343|2.387990|2.918720|2.149795|2.198054|3.721746|2.804132|5.498817|2.492057|2.579482|2.266460|1.998936|1.957751|2.146545|3.627722|3.045587|4.378785|3.544176|2.310016|2.250358|2.223333|2.012847|0.500000|
|17.539975|8.825413|5.753807|4.235711|3.931480|4.636114|6.863780|3.013076|0.082139|2.590969|4.172518|3.412971|2.143720|2.060834|1.895403|2.099614|2.117740|2.487002|1.902119|1.970602|3.683096|2.649537|4.993266|2.347107|2.432877|2.134853|1.878381|1.837181|2.014519|3.411310|2.887292|4.190262|3.362383|2.345899|2.369315|2.266486|2.012874|0.302293|0.500000|
|17.562033|8.834561|7.195687|4.724127|3.933327|4.171266|5.575494|3.004110|0.080501|2.705031|4.334562|3.670857|2.329187|2.265952|2.004855|2.331295|2.335863|2.792387|2.115440|2.102994|3.559822|2.587663|5.041470|2.253620|2.267379|1.991761|1.789262|1.782093|1.971346|3.402317|2.641239|3.736666|3.100369|2.235586|2.245871|2.099919|1.963955|0.301896|0.301625|0.500000|
|6.968463|8.930719|17.686936|8.945129|5.636904|4.982730|5.677167|4.073727|0.106100|3.818815|5.927417|5.279226|3.223204|3.165158|2.609242|3.187557|3.057061|3.718170|2.664226|2.627556|4.420852|3.159697|6.397969|2.591473|2.480975|2.122597|1.933248|1.983294|2.270526|4.022075|2.711865|3.747547|3.159950|2.662339|2.672132|2.367424|2.352540|0.157132|0.147300|0.219574|0.500000|
|4.094764|5.642954|8.967607|17.748120|8.909449|5.671063|4.983071|6.889137|0.167309|7.237177|10.138629|9.766778|5.117491|4.936184|3.788743|4.511775|3.944801|4.551125|3.163473|3.348899|6.292905|4.259984|8.771591|3.202512|2.871695|2.381804|2.198594|2.334368|2.802398|5.136857|2.923950|3.949977|3.376413|3.570211|3.559930|2.922913|3.167830|0.101255|0.098177|0.112993|0.218317|0.500000|
|4.099838|5.637084|4.986854|5.680111|8.909333|17.739439|8.980424|7.003250|0.177562|4.499536|6.708691|5.356711|3.023644|2.683174|2.780435|2.718396|2.742914|3.124451|2.269134|2.744729|9.964537|6.480388|10.396261|5.089435|5.274124|3.880704|3.159760|3.111534|3.695538|5.928560|4.829850|7.073813|5.149759|5.442684|4.935982|5.240614|3.877820|0.106691|0.109964|0.096179|0.108060|0.124305|0.500000|
|6.992955|8.899063|5.680007|4.977805|5.631691|8.972209|17.684774|4.093927|0.108442|3.179185|4.938942|4.074476|2.444148|2.249127|2.200491|2.328330|2.387636|2.814398|2.063527|2.305349|5.268966|3.811339|6.957588|3.334489|3.601930|2.988572|2.494701|2.398403|2.675027|4.371318|4.022180|6.077955|4.468332|3.218726|3.124639|3.195627|2.602419|0.180391|0.199557|0.140684|0.124351|0.107991|0.218116|0.500000|
|2.958560|3.754564|4.485139|6.170241|6.566572|4.757371|3.850898|7.502955|0.150766|9.701798|11.001272|26.035304|9.008405|5.701722|6.433113|7.255560|6.732192|7.104258|4.386842|6.104499|8.594310|7.012469|17.404316|4.758465|3.773329|3.043731|2.905140|3.287476|4.315968|8.485876|3.502135|4.525337|4.011501|4.429390|3.773728|3.479232|4.260798|0.079608|0.073217|0.078389|0.110831|0.187902|0.119777|0.090277|0.500000|
|2.173239|2.561774|3.053420|3.794349|3.636660|2.881687|2.516545|4.342407|0.116358|6.630461|14.493529|9.264530|8.733240|17.674748|7.057077|5.563019|3.903095|3.446803|3.255844|3.506618|4.908948|3.296454|6.127965|2.705927|2.313280|2.017440|1.989818|2.219956|2.656868|5.350534|2.431174|3.146512|2.896130|3.291351|3.312351|2.602420|3.517209|0.056857|0.055942|0.060447|0.082769|0.128576|0.074887|0.061558|0.140144|0.500000|
|2.033426|2.337356|2.767008|3.276313|3.057399|2.505431|2.256468|3.406967|0.088513|4.678986|8.665173|7.622578|8.815910|17.532419|6.836844|7.322777|4.596261|3.757171|4.044441|3.883831|4.045748|2.895550|5.572724|2.457102|2.120152|1.883891|1.883304|2.106084|2.474251|5.012560|2.279481|2.930392|2.742864|2.681895|2.608576|2.218339|2.870575|0.054100|0.051912|0.057135|0.077089|0.109389|0.064995|0.055781|0.126652|0.300715|0.500000|
|2.457731|2.897664|3.620867|4.459955|3.883008|3.030368|2.725283|4.178114|0.107983|5.937868|10.537182|9.684548|8.763670|17.544824|5.514049|6.995443|4.571364|4.183509|3.826195|3.687651|4.574034|3.197288|6.297011|2.602731|2.265183|1.972027|1.923214|2.115292|2.508859|4.930826|2.398868|3.131287|2.853027|2.909776|2.886909|2.375386|2.946265|0.064203|0.061871|0.069657|0.102002|0.163732|0.076006|0.065663|0.152486|0.301660|0.301067|0.500000|
|2.054869|2.419193|2.703717|3.289382|3.523551|2.954645|2.511291|4.347591|0.103915|5.694051|9.093898|9.641091|8.705042|5.501970|17.630476|6.501944|5.745212|4.431172|4.224791|7.032886|6.097599|4.809371|8.922398|4.126567|3.195011|2.784779|2.898980|3.537861|4.601822|11.100971|3.158362|3.912384|3.748261|3.967926|3.334071|3.183476|4.758493|0.055939|0.052800|0.055187|0.070297|0.099042|0.080889|0.062853|0.185995|0.143436|0.139344|0.122727|0.500000|
|1.871168|2.157798|2.442379|2.900545|2.941579|2.479098|2.176672|3.466107|0.087292|4.615008|8.149619|7.609340|8.764952|6.853625|17.523174|6.908635|5.182803|3.842531|4.284656|5.394040|4.553290|3.409344|6.381846|2.994004|2.472765|2.214661|2.294255|2.690104|3.236698|7.122115|2.601108|3.258349|3.138107|3.081968|2.795864|2.541257|3.590943|0.050685|0.048182|0.051212|0.065470|0.090184|0.066783|0.054680|0.136155|0.172628|0.201695|0.139475|0.300345|0.500000|
|2.002340|2.360937|2.677042|3.302446|3.489868|2.865748|2.430820|4.500513|0.114604|6.549553|12.606112|9.405065|8.830894|7.120538|17.588010|5.444868|4.256595|3.541840|3.389946|4.436219|5.863931|4.080141|7.232963|3.424670|2.765926|2.412009|2.454443|2.874278|3.584141|7.873415|2.809081|3.542951|3.342728|4.066204|3.698280|3.129605|4.991840|0.053499|0.051920|0.054280|0.070102|0.102457|0.077971|0.060551|0.154645|0.218665|0.171906|0.144623|0.302686|0.301442|0.500000|
|2.494519|2.895309|3.530997|4.134514|3.647688|2.958834|2.714836|3.707052|0.090141|4.739352|7.367437|9.249240|8.903873|7.634938|5.503044|17.517958|8.936092|7.237907|6.976011|5.466798|4.367837|3.355155|7.105451|2.786310|2.414188|2.117966|2.087830|2.315403|2.741560|5.416564|2.556287|3.301438|3.047488|2.685054|2.506386|2.269776|2.722963|0.067602|0.061540|0.070187|0.099683|0.139352|0.074384|0.065983|0.177134|0.149320|0.198397|0.228583|0.134741|0.144653|0.124584|0.500000|
|2.072324|2.367761|2.752229|3.191253|3.020949|2.531540|2.297107|3.252015|0.080309|4.171813|6.827704|7.702166|9.070189|7.224274|7.165415|17.531181|8.895424|5.534612|7.708737|6.444528|4.070123|3.154271|6.396562|2.728342|2.328176|2.082637|2.113056|2.399627|2.826551|5.823707|2.489827|3.160120|3.001228|2.604739|2.395516|2.211675|2.780385|0.056602|0.052234|0.057643|0.076109|0.102016|0.065923|0.057126|0.146283|0.147414|0.227314|0.171069|0.168648|0.221356|0.146780|0.305750|0.500000|
|3.040461|3.503431|4.181858|4.526547|3.941895|3.358637|3.212822|3.596954|0.085219|3.964059|5.858775|7.135122|5.019040|4.139981|3.806302|6.908856|8.738990|17.515482|6.935882|5.491565|4.379013|3.594032|8.204713|3.022647|2.701211|2.359598|2.277204|2.463275|2.876266|5.385792|2.871120|3.741493|3.395562|2.594913|2.365837|2.281703|2.512474|0.085722|0.072436|0.084534|0.117468|0.136802|0.082753|0.077905|0.168320|0.095757|0.105965|0.124212|0.105609|0.097549|0.090638|0.223735|0.146611|0.500000|
|2.741733|3.101893|3.420291|3.659795|3.497400|3.157278|3.001814|3.278768|0.077359|3.451894|5.133260|5.962877|4.193139|3.335316|3.563354|5.438827|8.803530|17.529216|7.186177|6.901363|4.311826|3.779301|8.731698|3.366195|3.015186|2.679382|2.625017|2.854806|3.289625|6.075274|3.220749|4.119487|3.820869|2.572635|2.268398|2.326720|2.515465|0.079702|0.066593|0.073989|0.092188|0.103656|0.080913|0.075177|0.147758|0.080346|0.087257|0.094035|0.105784|0.092056|0.084462|0.146753|0.124980|0.301693|0.500000|
|3.168501|3.858203|4.450529|5.211066|5.046252|4.230569|3.796345|4.667392|0.103634|4.920626|6.765567|9.160619|5.526581|4.096897|4.355943|6.452132|8.632680|17.646669|5.517534|6.866556|5.891276|5.277732|13.999761|4.187698|3.586169|2.999226|2.856282|3.138179|3.857197|7.152659|3.525034|4.562293|4.071038|3.266283|2.833298|2.835001|3.109692|0.089376|0.076194|0.084027|0.113905|0.147312|0.105239|0.090894|0.267814|0.098586|0.100543|0.116128|0.129340|0.104913|0.103495|0.171438|0.133777|0.301185|0.304902|0.500000|
|1.908359|2.114103|2.365478|2.600254|2.492352|2.201267|2.054872|2.571013|0.063747|2.986085|4.838670|5.119098|4.621336|3.875272|4.301649|6.967607|8.713647|5.530280|17.528236|6.990294|3.374928|2.732275|5.570177|2.506839|2.197232|2.026976|2.091131|2.356903|2.658991|5.339114|2.444964|3.072682|2.990903|2.180023|1.977135|1.938658|2.297942|0.053486|0.048131|0.052936|0.065738|0.078660|0.058002|0.052229|0.107987|0.090005|0.115606|0.101300|0.119541|0.130078|0.096307|0.166004|0.229956|0.140620|0.144870|0.122240|0.500000|
|2.083353|2.287309|2.522424|2.702916|2.584346|2.330856|2.213640|2.564911|0.062891|2.840613|4.480482|4.821495|3.909693|3.247314|3.531740|5.544778|8.745883|7.104984|17.537385|6.951356|3.396883|2.834418|5.955970|2.628941|2.348149|2.171988|2.218084|2.456650|2.738736|5.293777|2.634414|3.319042|3.215906|2.150857|1.932591|1.948482|2.202640|0.059548|0.052003|0.057481|0.069989|0.079520|0.061115|0.056503|0.107716|0.077196|0.091503|0.088583|0.102268|0.099333|0.081864|0.143404|0.150036|0.173134|0.221081|0.144183|0.301548|0.500000|
|2.170269|2.391225|2.732359|2.941562|2.697212|2.365740|2.254307|2.663724|0.065902|3.058481|4.879238|5.290234|4.514804|3.958231|3.755067|7.147376|8.705819|6.928463|17.514229|5.512498|3.377087|2.709331|5.670844|2.421951|2.161275|1.968340|1.977197|2.174248|2.459516|4.774754|2.405985|3.075123|2.921544|2.136750|1.968071|1.899060|2.178047|0.060944|0.053836|0.061071|0.077874|0.090074|0.060882|0.056703|0.112637|0.090054|0.114345|0.111598|0.101594|0.106789|0.087012|0.212351|0.197984|0.205770|0.175164|0.140064|0.301181|0.301453|0.500000|
|2.281096|2.678379|2.937029|3.462291|3.697876|3.216848|2.785758|4.092752|0.093778|4.617192|6.755703|8.268116|6.043711|4.067049|6.249592|6.428133|8.663135|6.853018|5.502096|17.620642|5.920706|5.532596|12.045711|4.925096|3.800502|3.296203|3.425598|4.190889|5.505603|12.227682|3.670266|4.502300|4.314828|3.543658|2.902774|3.053702|3.779613|0.063797|0.057645|0.060528|0.075784|0.099749|0.087392|0.069965|0.207903|0.100936|0.104267|0.102390|0.234398|0.148262|0.136215|0.137471|0.150849|0.139821|0.169420|0.203187|0.140836|0.142158|0.122082|0.500000|
|2.117558|2.396600|2.588300|2.885506|2.954164|2.675915|2.435929|3.066705|0.073108|3.343062|5.123828|5.696163|4.388953|3.309426|4.363424|5.404106|8.831288|6.938444|7.132947|17.525153|4.331447|3.882649|8.242031|3.725291|3.151699|2.894243|3.051183|3.577315|4.143873|8.343408|3.342411|4.092015|4.032421|2.702458|2.304184|2.445136|2.827067|0.060372|0.053412|0.056743|0.068605|0.082653|0.072236|0.062341|0.135240|0.081364|0.089279|0.086199|0.143145|0.116116|0.099016|0.123716|0.137522|0.141201|0.207877|0.171238|0.177335|0.214463|0.143365|0.303729|0.500000|
|1.953091|2.225687|2.450057|2.804846|2.869575|2.524304|2.258526|3.141711|0.075856|3.669374|5.793336|6.363854|5.597625|4.034942|6.300773|6.746192|8.742338|5.487155|6.895343|17.536067|4.379754|3.716007|7.475736|3.466182|2.855661|2.606475|2.772795|3.328422|3.953830|8.712073|3.009074|3.693335|3.643418|2.814515|2.421625|2.466179|3.098056|0.054554|0.049708|0.052813|0.065281|0.082966|0.068324|0.057424|0.139467|0.098200|0.112014|0.098933|0.214595|0.178639|0.131166|0.138167|0.189746|0.122438|0.140916|0.139665|0.207451|0.168916|0.140760|0.301378|0.302151|0.500000|
|2.854931|3.395823|3.129588|3.425842|4.381126|5.254030|4.340668|4.341552|0.106878|3.399554|5.199339|4.417275|2.678688|2.290558|2.635598|2.497876|2.679274|2.971804|2.243179|2.908195|7.831198|7.090940|10.283844|8.984286|17.753323|8.938720|5.622184|4.939791|5.546538|7.583987|9.854423|14.165962|8.833254|4.893498|3.792917|5.794623|3.895195|0.080476|0.076578|0.069450|0.074426|0.083859|0.187907|0.122537|0.102210|0.063100|0.057379|0.062616|0.081087|0.064397|0.072388|0.065785|0.061925|0.074689|0.081304|0.097936|0.057953|0.062239|0.058277|0.094774|0.079839|0.072408|0.500000|
|1.789111|1.978136|1.919729|2.063990|2.352502|2.463716|2.229628|2.481039|0.063473|2.280103|3.703570|3.125350|2.112954|1.820700|2.239117|2.044694|2.250163|2.300712|1.997036|2.630213|4.109105|3.557397|5.723855|4.931787|5.620409|8.890109|17.758338|9.007213|5.552105|7.587499|9.768642|8.779522|14.029572|2.986036|2.433096|3.414951|2.969545|0.051113|0.048127|0.045818|0.048773|0.054439|0.075679|0.062342|0.069706|0.049957|0.047712|0.048388|0.070716|0.057606|0.060743|0.052472|0.053376|0.057078|0.065660|0.069540|0.053652|0.056912|0.050627|0.082202|0.076094|0.069343|0.124146|0.500000|
|1.754276|1.973673|1.985018|2.198984|2.493622|2.471467|2.180150|2.757290|0.069335|2.664661|4.326488|3.737168|2.595875|2.168801|2.901459|2.487702|2.749187|2.662295|2.394100|3.443461|4.608412|4.081412|6.569315|5.584304|4.936734|5.629066|8.984776|17.718887|8.840597|13.043709|5.683278|6.030551|7.144323|3.346466|2.642234|3.515294|3.655717|0.049539|0.046538|0.045549|0.050711|0.059501|0.074132|0.058914|0.083111|0.059326|0.057113|0.056170|0.096148|0.074596|0.077722|0.061745|0.065551|0.064439|0.074745|0.079758|0.065535|0.067390|0.059145|0.110791|0.098175|0.093507|0.107307|0.215415|0.500000|
|2.652277|3.267083|3.307339|3.960925|5.173462|5.079002|3.882271|6.592507|0.248208|4.792308|8.527850|4.978601|2.968530|2.791483|2.908231|2.478366|2.335247|2.426385|1.967142|2.370629|9.320382|4.655913|6.894519|3.900069|3.644302|2.973918|2.653450|2.736020|3.233202|5.565376|3.661279|5.014569|4.141538|8.684817|17.533446|6.988505|5.516561|0.067849|0.073292|0.067808|0.079172|0.101582|0.161306|0.099312|0.098830|0.083987|0.067393|0.076335|0.081790|0.069714|0.088558|0.066729|0.062343|0.064778|0.061742|0.077006|0.052201|0.051771|0.052847|0.074754|0.060633|0.062317|0.108686|0.065060|0.067941|0.500000|
|2.147373|2.548028|2.611159|3.074743|3.757375|3.595693|2.910461|4.886094|0.161977|4.180762|7.925527|4.494413|2.833684|2.672318|2.947960|2.345710|2.200395|2.207029|1.872946|2.290693|7.549948|4.084907|5.986476|3.683671|3.354687|2.859028|2.660593|2.802116|3.269751|5.765590|3.477573|4.602260|4.021366|8.924408|17.575251|7.363277|7.064118|0.056016|0.059115|0.055810|0.064634|0.082512|0.111673|0.076017|0.087916|0.081891|0.065760|0.070798|0.083364|0.071394|0.092674|0.061959|0.060361|0.058316|0.056529|0.068586|0.050595|0.049236|0.049871|0.072136|0.058454|0.061718|0.094358|0.065782|0.070935|0.302515|0.500000|
|2.387800|2.918048|3.132545|3.906454|4.796033|4.143150|3.253962|7.074847|0.272770|6.243460|12.927878|5.955277|3.600893|3.447451|3.619785|2.832131|2.558995|2.559131|2.134411|2.593361|9.114621|4.551727|6.913243|3.703035|3.235074|2.689780|2.512567|2.702637|3.271916|5.994841|3.236238|4.290659|3.731880|8.660930|17.627896|5.556136|7.028009|0.061409|0.064551|0.062674|0.077088|0.107834|0.120815|0.081350|0.110750|0.109092|0.081628|0.091300|0.098709|0.084964|0.117008|0.075180|0.071703|0.068183|0.063840|0.080201|0.057335|0.055140|0.057198|0.081823|0.064635|0.069435|0.091392|0.061728|0.068650|0.299092|0.303663|0.500000|
|2.177230|2.563168|2.522670|2.892930|3.640851|3.781320|3.051196|4.363417|0.115858|3.608574|5.921152|4.382606|2.747587|2.384428|2.918563|2.408968|2.443201|2.493747|2.054256|2.717805|8.820645|6.157200|7.897367|7.643277|7.176517|5.813927|5.133612|5.253146|6.146403|8.992789|6.231406|7.696850|6.731397|8.665353|5.581465|17.708581|7.007628|0.059254|0.059159|0.055213|0.061747|0.075153|0.127519|0.082526|0.094255|0.068453|0.059815|0.062891|0.090234|0.070746|0.084955|0.061999|0.061363|0.063088|0.066087|0.079133|0.054965|0.055565|0.053140|0.089246|0.071687|0.071559|0.176349|0.116234|0.119347|0.140189|0.150485|0.123049|0.500000|
|2.097100|2.455852|2.425409|2.773626|3.444098|3.550057|2.896579|4.178569|0.121833|3.463114|6.015500|4.018523|2.543269|2.302219|2.678318|2.193916|2.154118|2.187033|1.838333|2.317674|7.528670|4.547227|6.301780|4.697795|4.518284|3.884421|3.519303|3.579460|4.045901|6.586009|4.655458|6.072534|5.269874|8.867572|7.543331|17.552334|6.729127|0.056022|0.057883|0.053581|0.059695|0.072529|0.117935|0.078401|0.082974|0.067764|0.057653|0.061062|0.079409|0.065490|0.080478|0.057355|0.056398|0.056697|0.057368|0.068413|0.049480|0.049259|0.048310|0.073995|0.060557|0.061892|0.124282|0.085580|0.087535|0.185683|0.241457|0.149863|0.303582|0.500000|
|2.529100|3.034675|2.902931|3.309594|4.353731|4.883046|3.800760|4.994268|0.139769|3.737864|6.105463|4.367960|2.651762|2.360597|2.677724|2.325264|2.327848|2.451769|1.962709|2.477407|9.575271|5.815417|7.767593|5.879498|6.189376|4.753831|3.888674|3.787944|4.379719|6.745302|5.705576|7.879276|6.060640|8.738301|6.795771|17.558519|5.488900|0.067676|0.069809|0.063044|0.069459|0.082959|0.181696|0.104005|0.093411|0.068025|0.058497|0.063830|0.079841|0.064862|0.078048|0.061379|0.058570|0.063433|0.064513|0.078666|0.051888|0.052946|0.051682|0.079831|0.065274|0.064321|0.190656|0.091914|0.088763|0.200333|0.171493|0.138537|0.301781|0.301712|0.500000|
|2.088494|2.502569|2.700180|3.337380|3.975176|3.423464|2.748278|5.817221|0.158964|6.364190|12.158738|6.877244|4.438575|3.852503|5.251759|3.351535|3.044952|2.866550|2.479680|3.302517|9.326866|5.394459|7.926014|4.570369|3.600590|3.030380|3.003565|3.483988|4.492946|9.145048|3.459851|4.372862|4.025074|8.800758|7.102668|5.498468|17.578460|0.055426|0.055430|0.055052|0.067741|0.095020|0.100131|0.069493|0.128617|0.119718|0.092915|0.094396|0.152912|0.117200|0.182676|0.083452|0.086060|0.073234|0.071416|0.089073|0.067953|0.063624|0.064267|0.108347|0.080049|0.091079|0.093778|0.072528|0.089998|0.143217|0.175443|0.215318|0.140649|0.141025|0.122789|0.500000|
|1.910108|2.241367|2.328989|2.752733|3.289405|3.063577|2.510706|4.357239|0.123464|4.184499|7.704429|4.822300|3.180345|2.842942|3.645330|2.607100|2.476071|2.381913|2.086451|2.723706|7.533969|4.592094|6.534849|4.469587|3.720829|3.246673|3.240143|3.675772|4.438807|8.317133|3.728037|4.663571|4.365125|8.823496|7.003886|7.069737|17.517595|0.051049|0.051563|0.049949|0.058487|0.075850|0.093645|0.065545|0.095347|0.086035|0.071185|0.072027|0.108765|0.087539|0.116769|0.066114|0.068048|0.061070|0.061253|0.073387|0.057306|0.054801|0.054179|0.087866|0.068796|0.075216|0.095808|0.078855|0.094818|0.141955|0.213340|0.174363|0.183069|0.205501|0.141636|0.301334|0.500000|
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