Version2.2
2021-02-06T23:51:08Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
02-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE COc1ccc(c(c1)OC)NC(=O)NCC2CCN(CC2)C(=O)c3cc4ccccc4o3 C43990859
RHF
6-31G(d)
(6D,7F)
COc1ccc(c(c1)OC)NC(=O)NCC2CCN(CC2)C(=O)c3cc4ccccc4o3
C01[X(C24H27N3O5)]
171
C1
534
COc1ccc(c(c1)OC)NC(=O)NCC1CCN(CC1)C(=O)c1cc2c(o1)cccc2
COc1ccc(c(c1)OC)NC(=O)NCC1CCN(CC1)C(=O)c1cc2c(o1)cccc2
COc1ccc(NC(=O)NCC2CCN(CC2)C(=O)c3oc4ccccc4c3)c(OC)c1
InChIKey=PHCARZSBDFDYFO-UHFFFAOYSA-N
InChI=1S/C24H27N3O5/c1-30-18-7-8-19(21(14-18)31-2)26-24(29)25-15-16-9-11-27(12-10-16)23(28)22-13-17-5-3-4-6-20(17)32-22/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,25,26,29)
InChI=1/C24H27N3O5/c1-30-18-7-8-19(21(14-18)31-2)26-24(29)25-15-16-9-11-27(12-10-16)23(28)22-13-17-5-3-4-6-20(17)32-22/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,25,26,29)/f/h25-26H
COc1ccc(c(c1)OC)NC(=O)NCC2CCN(CC2)C(=O)c3cc4ccccc4o3
C01[X(C24H27N3O5)]
171
C01
534
COc1ccc(c(c1)OC)NC(=O)NCC1CCN(CC1)C(=O)c1cc2c(o1)cccc2
CO[C]1[CH][CH][C]([C]([CH]1)OC)NC(=O)NC[C@@H]1CCN(CC1)C(=O)C1=[CH][C]2[C]([CH][CH][CH][CH]2)O1
CO[C]1[CH][CH][C](NC(=O)NCC2CCN(CC2)C(=O)C3=C[C]4[CH][CH][CH][CH][C]4O3)[C]([CH]1)OC
InChIKey=PHCARZSBDFDYFO-UHFFFAOYSA-N
InChI=1S/C24H27N3O5/c1-30-18-7-8-19(21(14-18)31-2)26-24(29)25-15-16-9-11-27(12-10-16)23(28)22-13-17-5-3-4-6-20(17)32-22/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,25,26,29)
InChI=1/C24H27N3O5/c1-30-18-7-8-19(21(14-18)31-2)26-24(29)25-15-16-9-11-27(12-10-16)23(28)22-13-17-5-3-4-6-20(17)32-22/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,25,26,29)/f/h25-26H
2999.4662948730
-1462.2364751
1-A
24801.0893
116
418
534
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.09805 0.15285 0.15867 0.17142 0.18407 0.20884 0.23725 0.23821 0.24410 0.24909 0.25166 0.26510 0.26814 0.27540 0.27943 0.28553 0.28931 0.29568 0.30556 0.30685 0.31124 0.31301 0.31508 0.31891 0.31941 0.32169 0.32562 0.32729 0.32997 0.33300 0.33928 0.33988 0.34976 0.35150 0.35971 0.35992 0.37642 0.38551 0.38958 0.39669 0.40265 0.40841 0.41646 0.42725 0.43178 0.43379 0.44260 0.45058 0.46202 0.46309 0.46938 0.48084 0.48272 0.49557 0.49869 0.51405 0.51948 0.53086 0.54662 0.55734 0.57487 0.59370 0.61256 0.62703 0.63800 0.65286 0.66297 0.67453 0.69331 0.70166 0.70598 0.71184 0.72799 0.73334 0.73770 0.74153 0.74379 0.74730 0.74930 0.75435 0.76653 0.76896 0.77059 0.77705 0.78578 0.79154 0.79681 0.79858 0.79930 0.80444 0.81195 0.82042 0.82137 0.82684 0.82893 0.83286 0.84598 0.84831 0.85767 0.85902 0.86360 0.86923 0.87044 0.87976 0.88582 0.90632 0.90905 0.91576 0.91898 0.92009 0.92415 0.93126 0.93935 0.94143 0.95514 0.95937 0.97035 0.97519 0.98282 0.99079 0.99573 1.00348 1.01480 1.02302 1.03335 1.03755 1.03951 1.05006 1.06321 1.07286 1.09114 1.09210 1.09530 1.09934 1.10814 1.10871 1.11357 1.11699 1.12365 1.12614 1.12813 1.13083 1.13244 1.13975 1.14087 1.14773 1.15491 1.16358 1.16736 1.17010 1.17435 1.17661 1.17877 1.18145 1.18324 1.18835 1.19321 1.19987 1.20781 1.21291 1.21636 1.22001 1.22218 1.23060 1.23177 1.23571 1.23766 1.24589 1.25761 1.26031 1.27126 1.27730 1.27815 1.28610 1.29784 1.30552 1.31710 1.32810 1.33721 1.33948 1.36314 1.37092 1.37657 1.39367 1.39730 1.40818 1.41785 1.42421 1.43951 1.46154 1.46403 1.47248 1.48088 1.48223 1.49187 1.49820 1.51788 1.52649 1.52902 1.54324 1.55773 1.56015 1.57531 1.58983 1.59405 1.60406 1.61185 1.62345 1.62791 1.63392 1.64320 1.65116 1.65871 1.66565 1.68617 1.69317 1.70714 1.71171 1.71573 1.72479 1.72815 1.74980 1.75593 1.76073 1.76730 1.77201 1.77920 1.78254 1.78852 1.80799 1.81285 1.81618 1.84145 1.84789 1.87017 1.87311 1.88565 1.89425 1.92906 1.93854 1.97521 2.00292 2.00817 2.02072 2.03978 2.04323 2.05251 2.06303 2.07539 2.08442 2.09468 2.11546 2.11829 2.12709 2.13090 2.13513 2.14866 2.15062 2.16250 2.16775 2.17423 2.17892 2.18849 2.19760 2.21204 2.22037 2.22719 2.23208 2.24338 2.24811 2.25844 2.26764 2.26878 2.27908 2.28501 2.29173 2.29933 2.30605 2.31774 2.32808 2.32907 2.33477 2.34207 2.35375 2.36482 2.36898 2.38149 2.39420 2.40673 2.40913 2.41817 2.42376 2.43291 2.44200 2.44891 2.45622 2.45689 2.46004 2.46558 2.47590 2.48115 2.49471 2.50238 2.50883 2.52823 2.54829 2.55441 2.56343 2.58331 2.58410 2.59898 2.60211 2.60670 2.61407 2.61727 2.62095 2.62451 2.63717 2.65890 2.66793 2.68096 2.68976 2.69932 2.71448 2.72622 2.72959 2.73245 2.73988 2.75743 2.76541 2.77730 2.79913 2.82318 2.82684 2.83229 2.86306 2.87800 2.88858 2.90169 2.90629 2.92718 2.93301 2.93357 2.94450 2.95642 2.96057 2.97772 2.99131 3.02373 3.02767 3.03703 3.04963 3.05061 3.05551 3.06519 3.07593 3.09026 3.10042 3.10162 3.11232 3.11400 3.15076 3.15474 3.17394 3.18741 3.20738 3.21220 3.21804 3.24702 3.27229 3.29416 3.33160 3.36605 3.37591 3.39364 3.40095 3.42528 3.48856 3.58238 3.58400 3.60436 3.62427 3.68996 3.78846 3.88639 3.89470 4.44186 4.45262 4.48747 4.49787 4.50304 4.51748 4.52446 4.55409 4.56329 4.58486 4.63690 4.64669 4.66035 4.66926 4.67699 4.71609 4.75552 4.77260 4.78101 4.81330 4.81975 4.83822 4.87790 4.89242 4.97541 5.01319 5.02656 5.09845 5.10536 5.18940 5.28853 5.33481
10.20147
4.3409 0.0505 -3.4353
5.5360
|XX|YY|ZZ|XY|XZ|YZ|
-186.1999 -161.2022 -184.3004 -17.7845 -2.4725 9.8176
|XX|YY|ZZ|XY|XZ|YZ|
-8.9658 16.0319 -7.0662 -17.7845 -2.4725 9.8176
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
219.4304 21.7494 -19.8215 73.3954 149.8269 -102.9988 65.4114 -18.1879 19.1816 65.6292
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-25001.3212 -5893.3556 -1114.0996 -727.6362 95.7259 -4.7835 92.6624 -186.4862 59.3844 -4929.1562 -4212.6357 -1281.0290 297.3427 111.0413 97.2055
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437.19507
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
5.8414 7.9748 16.5774 25.7722 28.3764 41.1172 55.9977 63.9913 72.3205 84.3991 87.8774 107.7556 136.9637 162.6541 165.7007 181.1446 186.5520 224.3693 232.9121 234.1615 257.0345 271.3115 275.2266 277.3900 282.4893 309.7561 314.0168 335.9359 339.7725 355.5241 386.1155 401.9685 432.5471 437.5399 454.3534 465.7120 482.1839 498.4216 506.2147 522.0546 560.5395 568.9511 574.1476 613.9636 629.2900 637.1161 642.4264 645.8082 669.7978 685.9383 702.9668 752.9752 781.4586 789.9100 815.7779 834.3424 847.1252 848.7036 855.7834 857.4397 872.4811 895.5952 909.2471 923.7896 939.8017 957.0028 966.2350 967.8011 990.7507 995.0200 1018.5592 1042.6460 1047.5457 1066.9838 1071.8108 1082.3868 1090.8396 1107.1550 1108.7065 1110.4343 1122.6996 1163.0786 1181.5607 1190.1515 1212.3887 1224.2410 1226.6376 1230.7579 1240.0066 1240.6995 1269.5843 1276.8634 1294.0700 1294.6635 1294.8719 1312.0762 1312.6608 1325.3758 1337.8281 1340.6944 1361.3255 1366.0729 1375.1467 1375.4173 1392.5039 1403.2555 1407.5611 1429.5880 1434.5299 1441.9973 1447.1920 1463.0468 1485.2100 1490.4001 1520.1364 1529.1976 1552.2681 1557.2639 1567.3165 1590.0882 1596.9708 1622.8910 1623.4846 1627.7340 1632.8473 1641.0980 1643.7747 1645.2095 1649.2660 1649.8901 1652.2570 1659.1314 1662.0541 1664.4913 1673.3767 1713.6058 1737.3792 1775.5416 1805.7522 1807.4576 1817.1311 1829.6066 1910.4171 1933.4941 3150.1809 3164.4584 3176.7450 3196.0017 3208.1877 3211.4393 3218.1168 3225.1549 3236.4107 3269.2809 3270.4826 3286.2407 3319.1787 3324.2419 3327.4642 3347.7987 3362.7870 3375.9005 3380.4194 3388.5225 3401.1360 3406.2000 3421.1432 3461.2972 3464.8431 3879.0971 3899.6336
4.3050 6.0738 5.5568 5.3000 5.1951 6.4307 6.2331 4.1725 3.1338 3.7317 5.5503 4.6255 4.1335 4.8852 4.6285 4.9506 3.6992 4.4579 1.7353 3.3652 1.6402 2.6027 1.5493 1.4189 4.0792 1.8433 4.6914 4.1285 4.0961 3.7427 2.2044 5.4319 5.5804 4.9971 4.6238 2.0031 3.1612 2.8815 2.9608 3.8296 1.2709 4.7668 5.0006 4.4033 3.5146 4.5610 3.9914 4.4488 6.8570 4.6462 3.6546 3.9267 5.1230 4.1830 4.0499 3.1700 9.0980 1.4144 4.0324 5.6732 2.7690 1.6175 4.8344 1.4130 3.7990 1.5706 3.2302 1.6324 1.6541 2.3047 4.3832 2.0609 2.2966 2.4273 1.3606 1.3250 1.8753 2.9652 2.1478 1.3089 2.3953 3.5031 3.1243 4.1542 1.8072 2.4414 1.6401 3.1710 2.5598 1.8978 1.9418 2.0505 1.2649 1.3207 1.2678 2.5454 1.8423 2.1846 1.7735 1.4551 1.9184 2.3971 3.0926 2.1951 1.6478 2.2410 1.6214 1.4022 1.6862 1.6119 1.3034 2.1531 1.2937 4.0950 1.3443 1.4136 1.4565 1.4376 1.6592 2.3857 3.0021 1.3668 1.6937 1.2420 1.0958 1.1003 2.5071 1.4033 1.0475 1.0479 1.1111 1.1508 1.0536 1.1161 1.7733 1.9008 2.4874 6.5158 7.1286 4.5509 6.6865 6.1607 11.7445 6.9099 1.0839 1.0769 1.0765 1.0612 1.0340 1.0728 1.0326 1.0624 1.1032 1.1051 1.1074 1.1081 1.0943 1.1022 1.1039 1.0912 1.0876 1.0917 1.0888 1.0965 1.0970 1.0913 1.0918 1.0934 1.0993 1.0784 1.0773
0.0001 0.0002 0.0009 0.0021 0.0025 0.0064 0.0115 0.0101 0.0097 0.0157 0.0253 0.0316 0.0457 0.0761 0.0749 0.0957 0.0758 0.1322 0.0555 0.1087 0.0638 0.1129 0.0691 0.0643 0.1918 0.1042 0.2726 0.2745 0.2786 0.2787 0.1936 0.5171 0.6152 0.5636 0.5624 0.2560 0.4330 0.4218 0.4470 0.6149 0.2353 0.9091 0.9712 0.9779 0.8200 1.0908 0.9706 1.0932 1.8125 1.2880 1.0640 1.3117 1.8433 1.5378 1.5879 1.3001 3.8467 0.6002 1.7400 2.4575 1.2419 0.7644 2.3548 0.7105 1.9769 0.8475 1.7768 0.9008 0.9566 1.3444 2.6793 1.3200 1.4849 1.6281 0.9209 0.9146 1.3147 2.1415 1.5555 0.9509 1.7788 2.7921 2.5699 3.4669 1.5651 2.1559 1.4540 2.8301 2.3190 1.7212 1.8440 1.9697 1.2481 1.3042 1.2525 2.5818 1.8703 2.2610 1.8702 1.5410 2.0947 2.6356 3.4457 2.4467 1.8825 2.6000 1.8927 1.6884 2.0445 1.9748 1.6083 2.7153 1.6813 5.3594 1.8302 1.9477 2.0678 2.0540 2.4014 3.5539 4.5109 2.1210 2.6302 1.9388 1.7213 1.7459 3.9912 2.2379 1.6787 1.6806 1.7872 1.8664 1.7149 1.8218 2.9256 3.2886 4.4237 12.1026 13.6953 8.7596 13.0083 12.1505 25.2545 15.2197 6.3374 6.3536 6.4005 6.3866 6.2705 6.5186 6.3005 6.5107 6.8085 6.9590 6.9789 7.0503 7.1034 7.1761 7.2013 7.2055 7.2461 7.3307 7.3307 7.4178 7.4767 7.4601 7.5292 7.7179 7.7754 9.5610 9.6522
0.0307 0.0450 0.3596 1.1231 0.1760 4.8102 16.8597 2.7993 9.0570 0.6914 2.1784 2.0435 2.8458 1.8393 0.9225 4.2645 5.0925 3.2645 2.8820 0.4705 12.1471 5.0749 5.1416 7.1812 4.9557 1.2595 0.7124 0.3864 3.0179 3.8694 7.1312 39.4206 0.6150 11.1362 3.7322 2.5166 6.4854 2.6108 11.2119 19.4525 196.8098 8.2449 2.0590 7.7681 0.3845 13.6301 1.3173 7.6552 5.4115 0.3138 5.5597 9.3100 5.3973 2.9050 8.2986 1.9817 27.3935 91.2563 1.5070 11.5500 5.2486 1.8795 10.0072 33.0787 30.5349 62.8119 10.2769 7.6906 12.2373 7.4736 11.0842 26.7659 32.4166 23.3905 3.6147 6.7150 5.1979 4.0314 2.2569 0.0156 9.6467 21.8796 45.9519 82.9454 5.4941 6.6169 14.7743 47.6182 38.9530 18.6663 10.7710 30.7545 2.3955 6.8483 3.9779 15.9213 161.9929 66.6062 282.4176 43.4175 271.9719 81.2711 37.3895 324.9431 56.9118 36.1575 38.3072 50.9650 240.5666 150.1744 42.9819 4.7984 16.2789 11.0583 6.7253 6.1983 34.3560 19.0054 20.5909 199.2748 490.4432 3.3984 2.5456 71.4050 2.4379 13.8339 6.6646 3.0591 4.3451 4.1002 7.0069 78.6399 18.6784 6.8170 80.9404 36.9021 1342.4356 37.5517 34.9239 49.6570 40.8965 74.5003 421.0872 210.0507 11.2256 37.3990 87.0376 23.0867 53.4216 82.0883 50.0092 15.9853 79.9749 42.8619 54.9832 45.8360 8.4274 48.9409 37.0375 7.1408 1.4301 15.0711 8.5322 33.3378 9.6759 13.4150 4.0456 2.5908 0.8604 8.7934 76.5778
4.3410 1.5365 3.2804 2.2398 5.0916 1.3496 1.8253 0.3885 0.5576 0.5392 2.1706 0.7887 1.7705 0.5100 0.7286 0.7362 1.1453 2.0221 1.1738 0.3879 0.3758 0.7900 0.8159 0.3279 0.9053 0.2780 0.8134 2.1613 0.6249 0.6729 0.3172 2.1519 2.2651 1.2381 1.0621 1.1111 0.4121 0.8434 0.7689 0.6216 1.8755 3.6023 3.0984 0.5779 0.3095 1.7635 1.6591 0.9655 12.5131 4.2714 0.7882 13.0666 7.4436 3.3273 9.9158 2.2729 0.0430 2.4938 3.1973 1.7084 10.1042 2.8072 7.7720 1.0897 8.3035 2.9457 10.9932 3.3816 4.9650 5.8386 4.8789 0.8495 1.4495 1.2780 0.3663 2.8108 1.0401 6.7091 21.7744 1.0089 26.2806 7.3652 8.2288 4.5348 9.2127 2.7845 24.7454 2.2213 22.6379 11.7275 14.5520 11.5513 5.0050 4.3154 4.1761 15.4855 8.5723 11.9473 3.5803 1.6701 4.5816 6.7679 82.8135 18.2495 14.5345 53.3406 13.5248 8.1466 8.0137 1.6280 6.4175 30.0664 1.7623 47.0657 1.0000 4.7444 2.2109 1.4269 10.7134 5.7794 4.6062 24.3604 30.2988 6.1513 8.4371 14.2365 8.5821 7.7819 22.2220 24.9951 9.3463 10.8517 9.6241 11.8753 31.3157 2.9305 8.4234 191.6138 150.3348 5.7000 306.6107 131.6078 52.0541 26.2660 25.8303 43.5684 149.3729 47.0093 105.1115 133.3972 110.4001 76.8139 94.0960 60.7138 43.8787 48.0631 25.1644 143.2050 101.4241 65.5944 54.4678 112.6005 86.9144 156.5559 155.0363 74.3244 75.7603 61.2729 69.4188 17.3112 70.7606
0.7481 0.7357 0.7483 0.7491 0.7421 0.7233 0.7376 0.7277 0.7478 0.7448 0.7456 0.6522 0.7035 0.2008 0.4039 0.7314 0.6812 0.0774 0.7499 0.4742 0.6621 0.6862 0.7331 0.6840 0.4785 0.7498 0.7427 0.1668 0.7067 0.1288 0.3451 0.7453 0.7143 0.6472 0.2322 0.0865 0.7016 0.4742 0.7233 0.4591 0.7154 0.3645 0.3647 0.5113 0.6357 0.6978 0.4290 0.7486 0.6061 0.6950 0.7500 0.1205 0.3157 0.3381 0.1195 0.7499 0.7278 0.7478 0.6398 0.7288 0.1675 0.1419 0.1045 0.6461 0.1775 0.7430 0.3490 0.7131 0.7440 0.2259 0.4343 0.6251 0.2625 0.5231 0.7413 0.7369 0.7498 0.5058 0.1411 0.6813 0.3625 0.1868 0.7486 0.2956 0.7456 0.3697 0.5017 0.5418 0.2718 0.3997 0.0632 0.3387 0.7488 0.5479 0.7497 0.3345 0.2210 0.7358 0.0768 0.7488 0.6876 0.3047 0.2035 0.1680 0.7175 0.4714 0.4531 0.6963 0.7438 0.2085 0.6791 0.5904 0.2629 0.1344 0.2393 0.7431 0.7415 0.6286 0.5200 0.3506 0.6688 0.4180 0.3553 0.6069 0.5872 0.7232 0.5026 0.2106 0.7492 0.7485 0.7221 0.3693 0.6371 0.7095 0.4109 0.7390 0.4527 0.3771 0.2460 0.7499 0.3191 0.4740 0.1711 0.3186 0.5455 0.3438 0.2756 0.1621 0.0258 0.1731 0.0181 0.0506 0.5402 0.4708 0.7494 0.7482 0.5652 0.4952 0.5464 0.3430 0.7491 0.7458 0.3072 0.1770 0.1378 0.3028 0.2809 0.2209 0.3086 0.3303 0.1301
0.8559 0.8477 0.8560 0.8566 0.8519 0.8394 0.8490 0.8424 0.8557 0.8537 0.8543 0.7895 0.8259 0.3345 0.5754 0.8449 0.8104 0.1436 0.8571 0.6433 0.7967 0.8139 0.8460 0.8123 0.6473 0.8570 0.8524 0.2859 0.8281 0.2281 0.5131 0.8541 0.8333 0.7858 0.3769 0.1592 0.8246 0.6433 0.8394 0.6293 0.8341 0.5342 0.5344 0.6766 0.7773 0.8220 0.6004 0.8562 0.7548 0.8201 0.8571 0.2151 0.4799 0.5053 0.2135 0.8571 0.8425 0.8557 0.7803 0.8431 0.2870 0.2485 0.1892 0.7850 0.3015 0.8526 0.5174 0.8325 0.8532 0.3685 0.6056 0.7693 0.4159 0.6869 0.8515 0.8485 0.8570 0.6718 0.2473 0.8105 0.5321 0.3148 0.8562 0.4563 0.8543 0.5398 0.6681 0.7029 0.4274 0.5711 0.1188 0.5060 0.8564 0.7079 0.8569 0.5013 0.3620 0.8478 0.1426 0.8563 0.8149 0.4671 0.3382 0.2876 0.8355 0.6407 0.6236 0.8210 0.8531 0.3450 0.8089 0.7425 0.4164 0.2370 0.3862 0.8526 0.8516 0.7720 0.6842 0.5192 0.8015 0.5896 0.5244 0.7554 0.7399 0.8393 0.6689 0.3480 0.8566 0.8561 0.8386 0.5394 0.7784 0.8301 0.5825 0.8499 0.6233 0.5477 0.3948 0.8571 0.4838 0.6432 0.2921 0.4833 0.7059 0.5117 0.4321 0.2790 0.0503 0.2951 0.0356 0.0964 0.7014 0.6402 0.8568 0.8560 0.7222 0.6624 0.7067 0.5108 0.8565 0.8544 0.4700 0.3007 0.2422 0.4649 0.4386 0.3618 0.4717 0.4966 0.2302
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
6 8 6 6 6 6 6 6 8 6 7 6 8 7 6 6 6 6 7 6 6 6 8 6 6 6 6 6 6 6 6 8 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 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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
9828.4596 36872.3392 44131.0490
0.99999 0.00383 -0.00114 -0.00382 0.99997 0.00667 0.00116 -0.00667 0.99998
1
0.00881 0.00235 0.00196
0.18362 0.04895 0.04090
8.40 11.47 23.85 37.08 40.83 59.16 80.57 92.07 104.05 121.43 126.44 155.04 197.06 234.02 238.41 260.63 268.41 322.82 335.11 336.91 369.82 390.36 395.99 399.10 406.44 445.67 451.80 483.34 488.86 511.52 555.53 578.34 622.34 629.52 653.71 670.06 693.76 717.12 728.33 751.12 806.49 818.59 826.07 883.36 905.41 916.67 924.31 929.17 963.69 986.91 1011.41 1083.36 1124.34 1136.50 1173.72 1200.43 1218.82 1221.10 1231.28 1233.66 1255.31 1288.56 1308.20 1329.13 1352.16 1376.91 1390.20 1392.45 1425.47 1431.61 1465.48 1500.14 1507.18 1535.15 1542.10 1557.31 1569.47 1592.95 1595.18 1597.67 1615.31 1673.41 1700.00 1712.36 1744.36 1761.41 1764.86 1770.79 1784.09 1785.09 1826.65 1837.12 1861.88 1862.73 1863.03 1887.79 1888.63 1906.92 1924.84 1928.96 1958.64 1965.47 1978.53 1978.92 2003.50 2018.97 2025.17 2056.86 2063.97 2074.71 2082.19 2105.00 2136.89 2144.35 2187.14 2200.17 2233.37 2240.56 2255.02 2287.78 2297.68 2334.98 2335.83 2341.95 2349.30 2361.17 2365.03 2367.09 2372.93 2373.82 2377.23 2387.12 2391.33 2394.83 2407.62 2465.50 2499.70 2554.61 2598.07 2600.53 2614.45 2632.40 2748.66 2781.87 4532.41 4552.95 4570.63 4598.33 4615.87 4620.54 4630.15 4640.28 4656.47 4703.77 4705.50 4728.17 4775.56 4782.84 4787.48 4816.74 4838.30 4857.17 4863.67 4875.33 4893.48 4900.76 4922.26 4980.03 4985.14 5581.16 5610.70
0.523603
0.551338
0.552282
0.458675
-1461.712873
-1461.685137
-1461.684193
-1461.777800
3.139594D-04
MUNgauss
RevisionA2.1
retrievium
06-Feb-2021
DUDE COc1ccc(c(c1)OC)NC(=O)NCC2CCN(CC2)C(=O)c3cc4ccccc4o3 C43990859
RHF
6-31G(d)
(6D,10F)
C1
437.195071
|X|Y|Z|
138.055116 69.641783 29.863958
65.971534
26
|36.858105|
|13.622413|73.516695|
|8.029796|25.069512|36.858105|
|6.729449|13.986225|13.849096|36.858105|
|4.507771|9.222136|7.939300|13.637481|36.858105|
|3.781635|8.174834|6.814673|7.885301|13.848990|36.858105|
|3.994701|9.437585|7.938091|6.886785|7.976819|13.539510|36.858105|
|5.269201|14.611896|13.640063|7.947086|6.894295|7.876010|13.869339|36.858105|
|3.174825|7.164023|5.193023|4.624075|5.306604|8.168436|14.050360|7.905910|73.516695|
|3.001297|6.813764|4.517937|3.799353|3.992795|5.239068|7.985933|6.753676|24.166118|36.858105|
|2.959137|6.106964|4.534144|5.091624|7.695286|13.519433|7.965556|5.194736|12.991886|4.757701|53.358707|
|2.625412|5.176542|3.666515|4.290670|6.248042|7.652765|5.155776|3.896376|8.583321|3.572316|18.999404|36.858105|
|2.701747|5.164981|3.621739|4.488561|6.572257|6.557829|4.453888|3.614603|7.023943|3.062610|11.414322|15.814192|73.516695|
|2.224360|4.356496|2.965605|3.303191|4.343524|5.231657|4.108983|3.206965|7.489030|3.277191|11.366713|13.963076|15.034241|53.358707|
|1.966793|3.758901|2.485736|2.777945|3.487292|3.858830|3.157028|2.608669|5.671553|2.625239|7.102829|7.718202|12.094381|17.891374|36.858105|
|1.807448|3.435799|2.233466|2.456290|2.978330|3.254522|2.771558|2.341527|5.033775|2.399005|5.635202|5.458781|9.034829|10.390580|12.443746|36.858105|
|1.608433|3.013631|1.921997|2.105518|2.478673|2.626371|2.285440|1.986810|4.123234|2.019724|4.314179|3.961237|6.946407|6.776453|7.561918|12.429375|36.858105|
|1.487808|2.775946|1.747666|1.892009|2.177404|2.292011|2.041714|1.803824|3.695560|1.846412|3.646129|3.189016|5.622376|5.153918|4.900212|7.503297|12.476014|36.858105|
|1.551511|2.881992|1.813175|1.973785|2.263252|2.350565|2.085717|1.855310|3.723888|1.857566|3.673123|3.205277|5.802116|4.930706|4.421907|6.561544|7.787957|13.072518|53.358707|
|1.711908|3.212656|2.044317|2.226116|2.586395|2.726780|2.403582|2.109625|4.299466|2.117423|4.313857|3.779055|6.722803|5.787045|4.891697|7.555026|6.579746|7.805919|17.748061|36.858105|
|1.912732|3.616228|2.353092|2.615273|3.162884|3.371058|2.847141|2.432742|5.039742|2.399443|5.600583|5.348152|9.525486|8.462137|7.475793|12.436992|7.606338|6.534710|10.562985|12.492323|36.858105|
|1.440693|2.651753|1.646782|1.783808|2.004668|2.051956|1.845698|1.670946|3.277901|1.659452|3.119913|2.649129|4.854255|3.937368|3.390484|4.479860|5.260138|7.911080|19.099086|7.629713|5.172615|36.858105|
|1.325453|2.434075|1.500973|1.615397|1.799621|1.842502|1.673625|1.524107|2.986566|1.526531|2.787124|2.336246|4.250654|3.484975|2.996575|3.809932|4.674467|7.033753|11.500964|5.348826|4.053010|15.827947|73.516695|
|1.469497|2.684665|1.657167|1.798341|1.996768|2.012649|1.815797|1.664249|3.185723|1.619071|2.990397|2.503242|4.666805|3.580749|2.957938|3.690267|3.963923|5.029012|10.525710|6.343640|4.541217|12.761927|14.683827|36.858105|
|1.366029|2.483005|1.515407|1.630055|1.780696|1.787644|1.635964|1.517973|2.872303|1.478637|2.614829|2.141893|3.973359|3.032101|2.450635|2.943648|3.138443|3.862632|7.006259|4.506272|3.468089|7.523058|11.776199|14.245852|36.858105|
|1.416517|2.555772|1.551823|1.673320|1.809321|1.792348|1.642036|1.539171|2.851155|1.469942|2.576724|2.091871|3.927849|2.889035|2.284831|2.660835|2.737523|3.170234|5.578273|3.915680|3.193458|5.166763|8.006570|8.568157|13.182266|36.858105|
|1.349629|2.419675|1.453450|1.556800|1.658351|1.633718|1.512829|1.435048|2.621038|1.364469|2.315509|1.849985|3.465967|2.529592|1.969590|2.235535|2.280773|2.576054|4.293303|3.073873|2.617858|3.772961|6.175525|5.279311|7.239225|13.651021|36.858105|
|1.411346|2.511272|1.500607|1.610477|1.698550|1.654247|1.533400|1.467898|2.631431|1.371093|2.311826|1.833671|3.463370|2.464542|1.892220|2.104872|2.107625|2.309454|3.792378|2.802139|2.476331|3.168837|5.133439|4.212906|5.012776|8.002248|13.831008|36.858105|
|1.568796|2.781561|1.669812|1.810926|1.912703|1.841857|1.691166|1.619709|2.870103|1.483030|2.557574|2.037565|3.903313|2.696082|2.056519|2.269485|2.231355|2.393560|3.972325|3.021214|2.733371|3.207472|5.039097|4.247893|4.571515|6.894648|7.871736|13.587856|36.858105|
|1.676918|2.993850|1.823354|2.001012|2.153365|2.076078|1.875863|1.773000|3.176811|1.619863|2.918299|2.369719|4.590670|3.136003|2.415498|2.706511|2.640851|2.831434|4.885100|3.779088|3.390097|3.904461|5.854307|5.411382|5.308647|7.804186|6.722765|7.850786|13.812931|36.858105|
|1.574337|2.838965|1.738557|1.898343|2.070460|2.033441|1.836503|1.714076|3.155361|1.607480|2.922323|2.402509|4.591123|3.270398|2.581179|3.002874|3.009586|3.378382|6.153885|4.556088|3.786427|5.294633|7.616906|8.765596|8.478958|13.734737|7.934511|6.986033|8.112005|13.759745|36.858105|
|1.617550|2.943529|1.825733|2.005596|2.234213|2.219548|1.977617|1.815218|3.416909|1.720460|3.266879|2.755554|5.265906|3.826800|3.107698|3.777190|3.822962|4.401707|8.916551|6.453679|5.000338|7.660318|9.662465|13.993795|8.521758|8.479467|5.365638|4.687308|5.244625|7.822264|14.133792|73.516695|
|17.558994|16.445896|7.056258|6.738020|4.573113|3.733884|3.801429|4.771574|5.390940|2.824331|4.012765|2.664992|4.961491|3.058703|2.000165|1.855475|1.650514|1.533951|2.199549|1.790181|1.994726|1.505159|2.450337|1.549265|1.440804|1.506280|1.437690|1.514656|1.698551|1.815410|1.685281|3.059658|0.500000|
|17.558933|16.445743|7.056184|6.736338|4.573438|3.732851|3.801219|4.772712|5.391849|2.825389|4.014241|2.648254|4.899015|3.044610|1.989900|1.807379|1.617429|1.485403|2.096552|1.685872|1.895228|1.429073|2.343500|1.451173|1.346188|1.391495|1.323002|1.379980|1.532110|1.641567|1.546219|2.835185|0.299063|0.500000|
|17.640908|17.000360|5.883397|4.904551|3.613363|3.176220|3.418888|4.422420|5.042181|2.770350|3.501127|2.299993|4.172842|2.708519|1.776047|1.646931|1.477793|1.377119|1.951083|1.572941|1.736034|1.339424|2.201800|1.367613|1.280167|1.328186|1.273437|1.332623|1.471800|1.558611|1.464633|2.659798|0.299899|0.299901|0.500000|
|7.418976|12.429583|8.893213|17.769376|8.951112|5.651916|4.963718|5.633396|6.524699|3.137718|5.637233|3.741523|7.262761|4.019150|2.572347|2.296481|2.005641|1.812717|2.586802|2.117761|2.459989|1.735707|2.801191|1.764391|1.607417|1.663003|1.556161|1.621993|1.832730|2.014054|1.889578|3.515172|0.223314|0.223205|0.145316|0.500000|
|3.907554|7.444729|5.664070|8.915625|17.824034|9.010387|5.669979|4.971394|7.620942|3.335752|9.518890|6.833609|15.110873|6.257983|3.817475|3.207235|2.680458|2.324469|3.303432|2.754688|3.437092|2.142051|3.401831|2.134371|1.887067|1.918709|1.746911|1.789230|2.029344|2.310919|2.218816|4.289856|0.112950|0.112928|0.088918|0.217302|0.500000|
|4.904739|13.621799|8.978468|5.681310|4.968574|5.600488|8.889541|17.781947|12.511210|7.477899|5.719190|3.274049|5.387204|3.827868|2.330058|2.123903|1.823167|1.673077|2.334902|1.938533|2.193471|1.556194|2.539083|1.550465|1.425387|1.444395|1.354860|1.385021|1.517079|1.645240|1.593695|2.981861|0.120590|0.120643|0.122051|0.124456|0.107932|0.500000|
|3.113994|7.142540|4.588657|3.752422|3.802062|4.749505|7.030334|6.762989|16.453951|17.576093|5.712018|3.263633|5.103755|4.056159|2.434402|2.274498|1.924912|1.784524|2.474119|2.082460|2.325345|1.636317|2.670404|1.613251|1.481378|1.483034|1.383565|1.397132|1.513451|1.645123|1.621715|3.059369|0.082188|0.079282|0.080629|0.086832|0.088367|0.225116|0.500000|
|3.114763|7.143227|4.590019|3.754290|3.804822|4.750216|7.028811|6.764200|16.452335|17.575583|5.719346|3.234844|5.038847|4.025234|2.416991|2.188330|1.873603|1.709799|2.330818|1.923591|2.172511|1.540262|2.534383|1.503746|1.379420|1.373429|1.280737|1.289638|1.392493|1.512870|1.497090|2.835775|0.079273|0.082254|0.080639|0.086874|0.088417|0.225058|0.298884|0.500000|
|2.565858|5.598117|3.619348|3.188555|3.417073|4.406216|5.865060|4.918189|16.982605|17.642692|5.932870|3.394718|5.112264|4.437845|2.629182|2.426151|2.045233|1.876093|2.543662|2.124930|2.386907|1.665650|2.735572|1.611272|1.472237|1.452018|1.345264|1.342584|1.441879|1.574027|1.577009|3.012664|0.067794|0.067818|0.066528|0.075138|0.082209|0.146125|0.299859|0.299830|0.500000|
|2.729795|5.697525|4.100791|4.291456|5.766992|9.411050|7.754116|4.976184|15.945578|5.547443|26.106923|9.373895|10.817420|10.770816|4.940926|4.038060|3.092040|2.639530|3.566610|3.075056|3.884122|2.225486|3.560246|2.114195|1.858639|1.817588|1.636821|1.624624|1.778883|2.014658|2.035902|4.040458|0.074758|0.074903|0.067126|0.098324|0.143516|0.117087|0.129944|0.130752|0.146898|0.500000|
|2.150476|4.264243|2.883400|3.104130|3.961943|4.978441|4.173552|3.214653|8.124976|3.565984|10.710301|9.337420|10.842587|26.092260|9.062598|6.434507|4.452108|3.517307|4.493384|3.839128|5.160528|2.675117|4.273102|2.425397|2.083129|1.977671|1.745523|1.696676|1.837870|2.109696|2.203970|4.527620|0.059741|0.059782|0.053867|0.076374|0.111245|0.079607|0.088252|0.088413|0.101444|0.248630|0.500000|
|1.834912|3.502968|2.289533|2.519401|3.088191|3.420609|2.890563|2.414655|5.285573|2.495774|6.119365|5.946432|9.308289|12.543063|17.532683|8.857138|7.092752|4.603998|5.323243|4.083280|5.478992|3.090580|5.021259|2.665050|2.249049|2.082260|1.812649|1.735086|1.862476|2.152276|2.304272|4.853531|0.051360|0.051824|0.046364|0.065052|0.092321|0.060670|0.063692|0.064608|0.070318|0.123047|0.225432|0.500000|
|2.025357|3.817351|2.523227|2.891107|3.648811|3.836061|3.066433|2.580032|5.312794|2.465513|6.727892|7.547996|14.246416|12.641625|17.640940|8.832665|6.791812|4.536913|5.805950|4.566994|6.869528|3.358123|5.264499|2.988977|2.471836|2.332099|2.010772|1.945746|2.135364|2.524407|2.669261|5.707118|0.057525|0.057431|0.050539|0.075612|0.115885|0.063501|0.063960|0.063863|0.067435|0.123080|0.181729|0.302798|0.500000|
|1.750537|3.359087|2.175153|2.342005|2.805840|3.149377|2.764440|2.323310|5.180351|2.495218|5.472230|4.933408|7.709665|9.609604|8.917380|17.451110|8.912054|6.826437|7.883664|6.878321|8.911263|4.119625|6.385471|3.402748|2.783426|2.504636|2.126963|1.996241|2.127490|2.495314|2.766234|6.037705|0.049655|0.048326|0.044558|0.060273|0.081580|0.059186|0.065573|0.062618|0.071411|0.114334|0.189237|0.212345|0.174242|0.500000|
|1.534855|2.881656|1.830167|1.986829|2.323083|2.481180|2.187038|1.903319|3.991918|1.971697|4.076447|3.648098|6.245385|6.342877|6.875820|8.793245|17.518080|8.896998|7.679087|4.921776|5.514500|4.267605|7.193548|3.308779|2.731830|2.397518|2.039537|1.890723|1.982567|2.297396|2.581170|5.612318|0.043416|0.043013|0.039324|0.052476|0.069083|0.048818|0.051790|0.051124|0.055930|0.082567|0.121141|0.212563|0.166048|0.215757|0.500000|
|1.627950|3.020633|1.923469|2.134809|2.510993|2.595451|2.232032|1.958551|3.950127|1.931646|4.188906|3.899990|7.208808|6.299792|6.988785|8.839405|17.516468|8.903234|9.495697|5.737632|6.808916|5.121232|8.111043|3.998715|3.158276|2.792281|2.324999|2.161743|2.307207|2.748439|3.111185|7.037788|0.046552|0.045755|0.041448|0.057129|0.076882|0.049687|0.051229|0.050191|0.053744|0.081453|0.111491|0.179113|0.205641|0.174185|0.302365|0.500000|
|1.445047|2.713339|1.704083|1.821607|2.085395|2.228175|2.016755|1.778344|3.709805|1.869980|3.551797|3.027757|5.186601|4.959375|4.488594|6.712880|8.819116|17.481452|12.387666|6.995881|5.706682|6.455045|10.802779|4.409096|3.556639|2.931703|2.425162|2.173795|2.230348|2.592157|3.058808|6.823871|0.041230|0.039911|0.037294|0.048167|0.060900|0.046147|0.050210|0.047892|0.053350|0.072880|0.097545|0.120272|0.110626|0.199601|0.215947|0.173863|0.500000|
|1.391863|2.578999|1.610079|1.740526|1.979478|2.059658|1.847196|1.650932|3.328725|1.679181|3.220520|2.776636|4.961314|4.374944|4.078371|5.483899|8.820641|17.688888|12.531629|5.680069|4.910147|7.701619|14.660001|4.844475|3.860138|3.112171|2.548114|2.262537|2.310486|2.691792|3.222582|7.263825|0.039824|0.038728|0.035929|0.046692|0.058761|0.042720|0.045129|0.043564|0.047330|0.064627|0.083554|0.110453|0.108947|0.139836|0.211847|0.216977|0.303003|0.500000|
|1.657752|3.137512|1.990174|2.129850|2.456648|2.645564|2.383873|2.085465|4.359947|2.169968|4.202312|3.555931|6.070740|5.572713|4.514012|6.834972|5.813617|7.087642|12.460982|17.470667|8.852029|6.295576|8.640639|5.241002|4.048751|3.506200|2.836699|2.580979|2.728091|3.286177|3.880633|8.948905|0.047882|0.045134|0.042523|0.055804|0.071189|0.053734|0.059360|0.054362|0.061298|0.085573|0.107438|0.108331|0.111827|0.204354|0.130170|0.133354|0.210617|0.144734|0.500000|
|1.743970|3.252668|2.057895|2.243572|2.572285|2.664726|2.361232|2.102106|4.166756|2.065081|4.086445|3.497797|6.376720|5.063203|4.065300|5.513566|4.915749|5.660412|12.391130|17.729399|8.867000|7.211118|8.878091|7.431468|5.170828|4.680690|3.568290|3.260911|3.585196|4.670152|5.778322|15.266215|0.051133|0.047446|0.044542|0.059731|0.076052|0.053699|0.057141|0.052140|0.057051|0.080091|0.093510|0.095229|0.109541|0.141162|0.108133|0.128116|0.143539|0.127475|0.302969|0.500000|
|1.971108|3.677129|2.391556|2.717989|3.295045|3.368663|2.788476|2.415966|4.795153|2.280305|5.433484|5.320159|10.551310|7.678800|6.902191|8.827677|6.798632|5.713030|9.473808|8.894166|17.545416|5.039280|7.027107|4.643142|3.521590|3.322342|2.714638|2.599246|2.927759|3.714191|4.079360|9.700421|0.057500|0.054626|0.049451|0.072170|0.102939|0.060047|0.061504|0.058047|0.062140|0.100918|0.126155|0.141737|0.208041|0.174071|0.139019|0.199030|0.131763|0.128471|0.173961|0.215896|0.500000|
|2.082005|3.989245|2.632452|2.917648|3.585258|3.925309|3.288047|2.756431|5.826720|2.722800|6.625647|6.213667|10.522699|9.330856|6.763801|8.806018|5.518745|4.898532|7.664055|8.901417|17.562870|4.191395|6.032495|3.913894|3.125362|2.971720|2.492873|2.402007|2.676939|3.282434|3.527622|7.829269|0.060449|0.056781|0.052206|0.074901|0.106255|0.068482|0.073662|0.067322|0.074817|0.127320|0.159060|0.138701|0.168502|0.215976|0.123340|0.139259|0.128077|0.108000|0.215399|0.214233|0.302915|0.500000|
|1.273159|2.316269|1.407643|1.503864|1.635962|1.650592|1.522621|1.415485|2.691158|1.395229|2.415599|1.963505|3.605911|2.802851|2.266013|2.706525|2.935019|3.663799|6.230605|3.917915|3.066342|6.635846|12.160094|8.894271|17.819012|8.388005|6.116826|4.296592|3.787477|4.142528|5.787569|10.389449|0.037124|0.034883|0.033280|0.041143|0.047888|0.037115|0.038775|0.036250|0.038776|0.048057|0.054058|0.058690|0.062974|0.072229|0.072549|0.081177|0.096045|0.104771|0.101864|0.118613|0.085065|0.077107|0.500000|
|1.255909|2.253237|1.347738|1.434336|1.522401|1.506632|1.404886|1.335274|2.447523|1.282316|2.136452|1.696976|3.153840|2.335283|1.818591|2.058365|2.119615|2.408794|3.913742|2.761007|2.356852|3.455464|5.890690|4.553731|6.385489|8.841562|17.720577|8.910715|5.606729|4.873790|5.632211|7.695266|0.036993|0.034220|0.033058|0.039775|0.044329|0.035192|0.036096|0.033513|0.035251|0.042204|0.045101|0.046969|0.051282|0.054921|0.053303|0.059667|0.063742|0.066999|0.072187|0.086694|0.067094|0.062345|0.170831|0.500000|
|1.347643|2.388533|1.415971|1.510535|1.578014|1.534734|1.433844|1.382736|2.461372|1.291555|2.129931|1.673474|3.148035|2.244129|1.711803|1.882509|1.884083|2.048099|3.284182|2.426178|2.176975|2.708211|4.480193|3.431959|4.029815|5.669043|8.957675|17.721951|8.892680|5.623915|5.011080|6.590363|0.040148|0.036571|0.035539|0.042383|0.045929|0.036421|0.036641|0.033868|0.035123|0.041698|0.043167|0.043922|0.048808|0.049920|0.047481|0.053566|0.054009|0.056002|0.062984|0.076873|0.063109|0.059087|0.101103|0.214930|0.500000|
|1.615074|2.839249|1.691618|1.833787|1.911963|1.822430|1.680243|1.626241|2.830330|1.467355|2.495221|1.967727|3.781837|2.571117|1.937469|2.098720|2.044273|2.152803|3.493154|2.684394|2.500569|2.750609|4.371639|3.465126|3.635798|4.963728|5.631815|8.890859|17.720350|8.970366|5.719020|7.461891|0.048898|0.043716|0.042184|0.051978|0.056204|0.042361|0.041763|0.038404|0.039420|0.048069|0.048770|0.048855|0.056054|0.054774|0.050883|0.058789|0.056005|0.057670|0.067980|0.086898|0.074519|0.069017|0.086704|0.123877|0.216015|0.500000|
|1.844560|3.283341|2.012902|2.239212|2.418925|2.299020|2.051730|1.938941|3.429732|1.732486|3.206588|2.617464|5.169033|3.391289|2.585056|2.846277|2.713319|2.818530|4.810149|3.845666|3.631309|3.651934|5.438844|4.726085|4.342372|5.584696|4.875464|5.585493|8.847618|17.741559|8.865361|12.348855|0.055925|0.050154|0.047251|0.062917|0.072861|0.049544|0.048890|0.044906|0.046406|0.060703|0.062675|0.063189|0.075971|0.072040|0.065288|0.079067|0.071311|0.073484|0.091713|0.131350|0.113666|0.099336|0.097289|0.106209|0.123465|0.213462|0.500000|
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